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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  19.11  18.93  19.16  #1
| 14>   C  18.96  19.77  20.44  #2
| 15>   C  18.62  18.81  21.59  #3
| 16>   C  18.51  17.35  21.01  #4
| 17>   C  18.64  17.5  19.5  #5
| 18>   H  20.17  19.1  19  #6
| 19>   H  18.46  19.41  18.38  #7
| 20>   H  18.26  20.49  20.27  #8
| 21>   H  19.93  20.32  20.54  #9
| 22>   H  17.7  19.16  21.98  #10
| 23>   H  19.3  18.83  22.45  #11
| 24>   H  17.5  17.1  21.37  #12
| 25>   H  19.28  16.68  21.45  #13
| 26>   H  17.74  17.27  19.04  #14
| 27>   H  19.33  16.77  19.14  #15
| 28>   C  17.01  25.81  19.45  #16
| 29>   C  16.97  25.42  17.94  #17
| 30>   C  17.93  24.26  17.73  #18
| 31>   C  18.67  23.99  19.06  #19
| 32>   C  17.87  24.68  20.2  #20
| 33>   H  15.95  25.85  19.93  #21
| 34>   H  17.38  26.8  19.64  #22
| 35>   H  17.27  26.33  17.39  #23
| 36>   H  16.01  25.25  17.65  #24
| 37>   H  18.68  24.39  16.95  #25
| 38>   H  17.45  23.3  17.48  #26
| 39>   H  19.71  24.36  18.94  #27
| 40>   H  18.77  22.91  19.25  #28
| 41>   H  18.55  25.36  20.79  #29
| 42>   H  17.23  24.11  20.89  #30
| 43>   C  20.89  27.8  17.89  #31
| 44>   C  21.97  27.11  18.62  #32
| 45>   C  22.66  26.12  17.64  #33
| 46>   C  21.67  25.92  16.47  #34
| 47>   C  20.64  27.07  16.56  #35
| 48>   H  21.13  28.84  17.8  #36
| 49>   H  20.06  27.82  18.59  #37
| 50>   H  21.78  26.64  19.57  #38
| 51>   H  22.71  27.88  18.92  #39
| 52>   H  22.89  25.13  18.07  #40
| 53>   H  23.6  26.57  17.36  #41
| 54>   H  21.13  25.01  16.58  #42
| 55>   H  22.15  25.86  15.52  #43
| 56>   H  19.68  26.66  16.44  #44
| 57>   H  20.78  27.8  15.74  #45
| 58>   C  16.4  30.1  20.35  #46
| 59>   C  16.56  31.57  20.82  #47
| 60>   C  15.49  32.44  20.1  #48
| 61>   C  14.67  31.45  19.23  #49
| 62>   C  15.23  30  19.34  #50
| 63>   H  16.29  29.56  21.33  #51
| 64>   H  17.29  29.56  19.88  #52
| 65>   H  17.59  31.91  20.59  #53
| 66>   H  16.49  31.58  21.94  #54
| 67>   H  15.75  33.3  19.45  #55
| 68>   H  14.8  32.86  20.87  #56
| 69>   H  14.65  31.83  18.18  #57
| 70>   H  13.66  31.53  19.56  #58
| 71>   H  15.5  29.62  18.34  #59
| 72>   H  14.44  29.31  19.82  #60
| 73>   C  18.06  23.26  23.72  #61
| 74>   C  18.23  24.7  24.11  #62
| 75>   C  16.81  25.25  23.91  #63
| 76>   C  15.93  24.2  23.3  #64
| 77>   C  16.62  22.86  23.64  #65
| 78>   H  18.63  22.58  24.39  #66
| 79>   H  18.45  23.16  22.67  #67
| 80>   H  18.91  25.28  23.39  #68
| 81>   H  18.52  24.78  25.18  #69
| 82>   H  16.87  26.1  23.26  #70
| 83>   H  16.34  25.5  24.92  #71
| 84>   H  15.95  24.31  22.18  #72
| 85>   H  14.95  24.35  23.67  #73
| 86>   H  16.48  22.16  22.86  #74
| 87>   H  16.1  22.43  24.53  #75
| 88>   C  11.62  24.97  19.1  #76
| 89>   C  10.8  25.48  20.3  #77
| 90>   C  11.19  26.93  20.61  #78
| 91>   C  12.39  27.35  19.63  #79
| 92>   C  12.55  26.14  18.64  #80
| 93>   H  10.93  24.83  18.31  #81
| 94>   H  12.2  24.05  19.17  #82
| 95>   H  10.94  24.77  21.15  #83
| 96>   H  9.71  25.57  20.05  #84
| 97>   H  11.51  26.98  21.63  #85
| 98>   H  10.39  27.62  20.47  #86
| 99>   H  13.33  27.42  20.19  #87
|100>   H  12.24  28.31  19.1  #88
|101>   H  13.56  25.82  18.53  #89
|102>   H  12.06  26.42  17.73  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.110000   18.930000   19.160000
  C     18.960000   19.770000   20.440000
  C     18.620000   18.810000   21.590000
  C     18.510000   17.350000   21.010000
  C     18.640000   17.500000   19.500000
  H     20.170000   19.100000   19.000000
  H     18.460000   19.410000   18.380000
  H     18.260000   20.490000   20.270000
  H     19.930000   20.320000   20.540000
  H     17.700000   19.160000   21.980000
  H     19.300000   18.830000   22.450000
  H     17.500000   17.100000   21.370000
  H     19.280000   16.680000   21.450000
  H     17.740000   17.270000   19.040000
  H     19.330000   16.770000   19.140000
  C     17.010000   25.810000   19.450000
  C     16.970000   25.420000   17.940000
  C     17.930000   24.260000   17.730000
  C     18.670000   23.990000   19.060000
  C     17.870000   24.680000   20.200000
  H     15.950000   25.850000   19.930000
  H     17.380000   26.800000   19.640000
  H     17.270000   26.330000   17.390000
  H     16.010000   25.250000   17.650000
  H     18.680000   24.390000   16.950000
  H     17.450000   23.300000   17.480000
  H     19.710000   24.360000   18.940000
  H     18.770000   22.910000   19.250000
  H     18.550000   25.360000   20.790000
  H     17.230000   24.110000   20.890000
  C     20.890000   27.800000   17.890000
  C     21.970000   27.110000   18.620000
  C     22.660000   26.120000   17.640000
  C     21.670000   25.920000   16.470000
  C     20.640000   27.070000   16.560000
  H     21.130000   28.840000   17.800000
  H     20.060000   27.820000   18.590000
  H     21.780000   26.640000   19.570000
  H     22.710000   27.880000   18.920000
  H     22.890000   25.130000   18.070000
  H     23.600000   26.570000   17.360000
  H     21.130000   25.010000   16.580000
  H     22.150000   25.860000   15.520000
  H     19.680000   26.660000   16.440000
  H     20.780000   27.800000   15.740000
  C     16.400000   30.100000   20.350000
  C     16.560000   31.570000   20.820000
  C     15.490000   32.440000   20.100000
  C     14.670000   31.450000   19.230000
  C     15.230000   30.000000   19.340000
  H     16.290000   29.560000   21.330000
  H     17.290000   29.560000   19.880000
  H     17.590000   31.910000   20.590000
  H     16.490000   31.580000   21.940000
  H     15.750000   33.300000   19.450000
  H     14.800000   32.860000   20.870000
  H     14.650000   31.830000   18.180000
  H     13.660000   31.530000   19.560000
  H     15.500000   29.620000   18.340000
  H     14.440000   29.310000   19.820000
  C     18.060000   23.260000   23.720000
  C     18.230000   24.700000   24.110000
  C     16.810000   25.250000   23.910000
  C     15.930000   24.200000   23.300000
  C     16.620000   22.860000   23.640000
  H     18.630000   22.580000   24.390000
  H     18.450000   23.160000   22.670000
  H     18.910000   25.280000   23.390000
  H     18.520000   24.780000   25.180000
  H     16.870000   26.100000   23.260000
  H     16.340000   25.500000   24.920000
  H     15.950000   24.310000   22.180000
  H     14.950000   24.350000   23.670000
  H     16.480000   22.160000   22.860000
  H     16.100000   22.430000   24.530000
  C     11.620000   24.970000   19.100000
  C     10.800000   25.480000   20.300000
  C     11.190000   26.930000   20.610000
  C     12.390000   27.350000   19.630000
  C     12.550000   26.140000   18.640000
  H     10.930000   24.830000   18.310000
  H     12.200000   24.050000   19.170000
  H     10.940000   24.770000   21.150000
  H      9.710000   25.570000   20.050000
  H     11.510000   26.980000   21.630000
  H     10.390000   27.620000   20.470000
  H     13.330000   27.420000   20.190000
  H     12.240000   28.310000   19.100000
  H     13.560000   25.820000   18.530000
  H     12.060000   26.420000   17.730000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.112666   35.772516   36.207153
   1 C     6.0000    0    12.011   35.829207   37.359886   38.626002
   2 C     6.0000    0    12.011   35.186701   35.545749   40.799187
   3 C     6.0000    0    12.011   34.978831   32.786748   39.703146
   4 C     6.0000    0    12.011   35.224495   33.070207   36.849660
   5 H     1.0000    0     1.008   38.115776   36.093769   35.904797
   6 H     1.0000    0     1.008   34.884344   36.679584   34.733166
   7 H     1.0000    0     1.008   34.506399   38.720488   38.304749
   8 H     1.0000    0     1.008   37.662242   38.399235   38.814975
   9 H     1.0000    0     1.008   33.448153   36.207153   41.536180
  10 H     1.0000    0     1.008   36.471714   35.583543   42.424352
  11 H     1.0000    0     1.008   33.070207   32.314317   40.383447
  12 H     1.0000    0     1.008   36.433920   31.520632   40.534626
  13 H     1.0000    0     1.008   33.523742   32.635570   35.980386
  14 H     1.0000    0     1.008   36.528406   31.690707   36.169358
  15 C     6.0000    0    12.011   32.144242   48.773832   36.755173
  16 C     6.0000    0    12.011   32.068652   48.036838   33.901687
  17 C     6.0000    0    12.011   33.882790   45.844756   33.504844
  18 C     6.0000    0    12.011   35.281187   45.334530   36.018180
  19 C     6.0000    0    12.011   33.769406   46.638441   38.172468
  20 H     1.0000    0     1.008   30.141132   48.849421   37.662242
  21 H     1.0000    0     1.008   32.843440   50.644660   37.114221
  22 H     1.0000    0     1.008   32.635570   49.756489   32.862337
  23 H     1.0000    0     1.008   30.254515   47.715585   33.353666
  24 H     1.0000    0     1.008   35.300084   46.090420   32.030858
  25 H     1.0000    0     1.008   32.975721   44.030619   33.032413
  26 H     1.0000    0     1.008   37.246502   46.033729   35.791413
  27 H     1.0000    0     1.008   35.470160   43.293626   36.377228
  28 H     1.0000    0     1.008   35.054420   47.923455   39.287406
  29 H     1.0000    0     1.008   32.559981   45.561297   39.476379
  30 C     6.0000    0    12.011   39.476379   52.534387   33.807201
  31 C     6.0000    0    12.011   41.517283   51.230475   35.186701
  32 C     6.0000    0    12.011   42.821194   49.359647   33.334769
  33 C     6.0000    0    12.011   40.950365   48.981701   31.123789
  34 C     6.0000    0    12.011   39.003947   51.154886   31.293865
  35 H     1.0000    0     1.008   39.929913   54.499702   33.637125
  36 H     1.0000    0     1.008   37.907906   52.572181   35.130009
  37 H     1.0000    0     1.008   41.158235   50.342304   36.981940
  38 H     1.0000    0     1.008   42.915681   52.685565   35.753618
  39 H     1.0000    0     1.008   43.255831   47.488818   34.147351
  40 H     1.0000    0     1.008   44.597537   50.210023   32.805646
  41 H     1.0000    0     1.008   39.929913   47.262051   31.331659
  42 H     1.0000    0     1.008   41.857434   48.868318   29.328550
  43 H     1.0000    0     1.008   37.189810   50.380099   31.067098
  44 H     1.0000    0     1.008   39.268509   52.534387   29.744289
  45 C     6.0000    0    12.011   30.991509   56.880757   38.455927
  46 C     6.0000    0    12.011   31.293865   59.658654   39.344098
  47 C     6.0000    0    12.011   29.271858   61.302716   37.983495
  48 C     6.0000    0    12.011   27.722282   59.431887   36.339434
  49 C     6.0000    0    12.011   28.780529   56.691784   36.547303
  50 H     1.0000    0     1.008   30.783639   55.860305   40.307858
  51 H     1.0000    0     1.008   32.673365   55.860305   37.567756
  52 H     1.0000    0     1.008   33.240283   60.301161   38.909461
  53 H     1.0000    0     1.008   31.161584   59.677551   41.460591
  54 H     1.0000    0     1.008   29.763187   62.927880   36.755173
  55 H     1.0000    0     1.008   27.967947   62.096401   39.438584
  56 H     1.0000    0     1.008   27.684488   60.149983   34.355221
  57 H     1.0000    0     1.008   25.813659   59.583065   36.963043
  58 H     1.0000    0     1.008   29.290755   55.973688   34.657577
  59 H     1.0000    0     1.008   27.287645   55.387873   37.454372
  60 C     6.0000    0    12.011   34.128454   43.955030   44.824304
  61 C     6.0000    0    12.011   34.449707   46.676236   45.561297
  62 C     6.0000    0    12.011   31.766296   47.715585   45.183352
  63 C     6.0000    0    12.011   30.103337   45.731372   44.030619
  64 C     6.0000    0    12.011   31.407248   43.199139   44.673126
  65 H     1.0000    0     1.008   35.205598   42.670016   46.090420
  66 H     1.0000    0     1.008   34.865447   43.766057   42.840091
  67 H     1.0000    0     1.008   35.734721   47.772277   44.200694
  68 H     1.0000    0     1.008   34.997728   46.827414   47.583304
  69 H     1.0000    0     1.008   31.879680   49.321852   43.955030
  70 H     1.0000    0     1.008   30.878125   48.188016   47.091975
  71 H     1.0000    0     1.008   30.141132   45.939242   41.914126
  72 H     1.0000    0     1.008   28.251406   46.014831   44.729818
  73 H     1.0000    0     1.008   31.142687   41.876331   43.199139
  74 H     1.0000    0     1.008   30.424591   42.386557   46.354982
  75 C     6.0000    0    12.011   21.958618   47.186462   36.093769
  76 C     6.0000    0    12.011   20.409042   48.150222   38.361441
  77 C     6.0000    0    12.011   21.146035   50.890325   38.947256
  78 C     6.0000    0    12.011   23.413707   51.684010   37.095324
  79 C     6.0000    0    12.011   23.716063   49.397441   35.224495
  80 H     1.0000    0     1.008   20.654707   46.921900   34.600886
  81 H     1.0000    0     1.008   23.054659   45.447914   36.226050
  82 H     1.0000    0     1.008   20.673604   46.808516   39.967708
  83 H     1.0000    0     1.008   18.349241   48.320297   37.889009
  84 H     1.0000    0     1.008   21.750748   50.984811   40.874776
  85 H     1.0000    0     1.008   19.634255   52.194236   38.682694
  86 H     1.0000    0     1.008   25.190049   51.816291   38.153571
  87 H     1.0000    0     1.008   23.130248   53.498147   36.093769
  88 H     1.0000    0     1.008   25.624686   48.792729   35.016625
  89 H     1.0000    0     1.008   22.790097   49.926564   33.504844

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.538343264684     0.00000000     0.00000000
 C      2   1   0     1.536131504787   107.65267317     0.00000000
 C      3   2   1     1.574833324514   108.60972721   358.17462366
 C      4   3   2     1.522990479287   105.53819214   354.06223442
 H      1   2   3     1.085403150908    97.60583372   245.99456183
 H      1   2   3     1.123076132771   106.74272896   128.78365886
 H      2   1   3     1.018479258503   108.30946850   235.69294227
 H      2   1   3     1.119553482421   104.95684732   123.65327549
 H      3   2   1     1.058772874605   105.15881693   237.62968679
 H      3   2   1     1.096540012950   116.00736633   123.21237133
 H      4   3   2     1.100999545867    98.86819592   234.74216260
 H      4   3   2     1.111485492483   111.38657333   117.20019173
 H      5   4   3     1.036580918211   110.12177719   248.08579694
 H      5   4   3     1.067052013728   108.80308295   133.42938801
 C      8   2   1     5.526056460081   149.40788443   251.43279798
 C     16   8   2     1.560064101247    84.76492080    99.19647274
 C     17  16   8     1.520296023806   107.95393130   331.02649847
 C     18  17  16     1.545768417325   108.46467729   355.10547740
 C     19  18  17     1.554252231782   107.88675353    17.19105321
 H     16   8   2     1.164302366226   100.24376598   211.25674353
 H     16   8   2     1.073824939178   141.56969060   335.97787253
 H     17  16   8     1.104807675571   105.60337036   210.08118388
 H     17  16   8     1.017152889196   109.99517119    97.74397755
 H     18  17  16     1.089862376633   116.25639761   233.38174747
 H     18  17  16     1.102043556308   114.89558670   111.67762584
 H     19  18  17     1.110360301884   107.28943054   253.44942417
 H     19  18  17     1.101135777277   111.30035230   138.98704513
 H     20  19  18     1.128228700220   109.93220757   233.79114481
 H     20  19  18     1.100272693472   121.96383333   103.53902794
 C     27  19  18     3.785300516472   128.66639157    54.41191299
 C     31  27  19     1.474923726841    70.47771895   158.61595746
 C     32  31  27     1.554541733116   108.11502832    79.60624616
 C     33  32  31     1.545639026422   105.98039082   341.94817448
 C     31  27  19     1.537628043449    75.98354757   274.97408300
 H     31  27  19     1.071120908208   167.29878005    67.02590092
 H     31  27  19     1.085955800206    66.40155721    42.29115256
 H     32  31  27     1.076800817236   120.77371170   310.45237090
 H     32  31  27     1.109279045146   107.31336554   196.39715588
 H     33  32  31     1.103585066952   114.71912389   222.63905268
 H     33  32  31     1.079120011862   106.53753900   104.35099091
 H     34  33  32     1.063860893162   110.94848373   260.00477176
 H     34  33  32     1.066067540074   113.16898254   141.23658799
 H     35  31  27     1.050761628534   115.63096896    54.90254421
 H     35  31  27     1.106752004742   107.88757576   174.30133832
 C     22  16   8     3.514896869042   143.63382625   213.83173736
 C     46  22  16     1.551579840034   157.21050415   163.49490525
 C     47  46  22     1.555699199717   108.58494176   153.82334179
 C     48  47  46     1.552224210609   105.43043796     1.63175346
 C     46  22  16     1.548870556244    91.04723026   319.36560369
 H     46  22  16     1.124322017929    75.66572635    77.64497573
 H     46  22  16     1.142190877218    41.90587671   204.93935038
 H     47  46  22     1.108783116755   108.87337643    31.87980516
 H     47  46  22     1.122229922966   107.71757224   278.29229249
 H     48  47  46     1.108918391948   122.93743414   239.13661705
 H     48  47  46     1.115974910112   108.44504607   116.48371516
 H     49  48  47     1.116825859299   108.62662987   232.76397789
 H     49  48  47     1.065551500398   106.21644055   120.96861649
 H     50  46  22     1.103313192163   115.36650135   310.14801445
 H     50  46  22     1.153516363126   106.53561297    72.27571417
 C     30  20  19     3.069250722896   124.36092431    99.48203329
 C     61  30  20     1.501532550430    90.25859512    60.83026481
 C     62  61  30     1.535871088340   101.82536435    61.28915356
 C     63  62  61     1.499666629621   110.16757388   354.28583307
 C     61  30  20     1.496662954710    76.38147879   173.72265366
 H     61  30  20     1.111845312982   149.72779986   282.61752076
 H     61  30  20     1.124544352171    42.05382479   305.63159652
 H     62  61  30     1.147693338832   112.87918074   307.42682837
 H     62  61  30     1.111485492483   110.40209071   177.99312365
 H     63  62  61     1.071727577326   108.13353288   234.08350266
 H     63  62  61     1.141709244948   110.10996751   110.55481242
 H     64  63  62     1.125566524022   109.01971850   267.68889410
 H     64  63  62     1.058206029089   107.57546505   147.81421372
 H     65  61  30     1.057355191031   110.10605464    60.33428845
 H     65  61  30     1.116870628139   120.54813035   183.80621145
 C     21  16   8     4.495798038169   142.56148423   278.10956989
 C     76  21  16     1.540292180075   107.70363839   186.15498604
 C     77  76  21     1.533199269502   109.58727835    50.62486372
 C     78  77  76     1.605241414866   108.31019842   356.02895072
 C     76  21  16     1.563777477776    48.32350615   283.89661491
 H     76  21  16     1.058206029089   142.34668715   339.26921309
 H     76  21  16     1.089816498315    68.94935861    69.15921229
 H     77  76  21     1.116333283567   108.41222023   284.93264085
 H     77  76  21     1.121918000569   111.72667530   163.51483727
 H     78  77  76     1.070186899565   108.23741695   236.49768233
 H     78  77  76     1.065692263273   113.25460560   115.98989041
 H     79  78  77     1.096403210502   110.23045871   252.14690722
 H     79  78  77     1.106797181059   114.70657830   130.28789026
 H     80  76  21     1.065176041788   111.68569036    31.83175358
 H     80  76  21     1.070794097854    99.99058283   154.11665708

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.907047470216     0.00000000     0.00000000
 C      2   1   0     2.902867849736   107.65267317     0.00000000
 C      3   2   1     2.976003689904   108.60972721   358.17462366
 C      4   3   2     2.878034910423   105.53819214   354.06223442
 H      1   2   3     2.051114700110    97.60583372   245.99456183
 H      1   2   3     2.122306318481   106.74272896   128.78365886
 H      2   1   3     1.924646871649   108.30946850   235.69294227
 H      2   1   3     2.115649474053   104.95684732   123.65327549
 H      3   2   1     2.000790771029   105.15881693   237.62968679
 H      3   2   1     2.072160319362   116.00736633   123.21237133
 H      4   3   2     2.080587615261    98.86819592   234.74216260
 H      4   3   2     2.100403182619   111.38657333   117.20019173
 H      5   4   3     1.958854051068   110.12177719   248.08579694
 H      5   4   3     2.016436076594   108.80308295   133.42938801
 C      8   2   1    10.442733310139   149.40788443   251.43279798
 C     16   8   2     2.948093902719    84.76492080    99.19647274
 C     17  16   8     2.872943127483   107.95393130   331.02649847
 C     18  17  16     2.921078975209   108.46467729   355.10547740
 C     19  18  17     2.937111061104   107.88675353    17.19105321
 H     16   8   2     2.200212609244   100.24376598   211.25674353
 H     16   8   2     2.029235050821   141.56969060   335.97787253
 H     17  16   8     2.087783937483   105.60337036   210.08118388
 H     17  16   8     1.922140396907   109.99517119    97.74397755
 H     18  17  16     2.059541415501   116.25639761   233.38174747
 H     18  17  16     2.082560509075   114.89558670   111.67762584
 H     19  18  17     2.098276880539   107.28943054   253.44942417
 H     19  18  17     2.080845055317   111.30035230   138.98704513
 H     20  19  18     2.132043259846   109.93220757   233.79114481
 H     20  19  18     2.079214063294   121.96383333   103.53902794
 C     27  19  18     7.153181310722   128.66639157    54.41191299
 C     31  27  19     2.787201912153    70.47771895   158.61595746
 C     32  31  27     2.937658139341   108.11502832    79.60624616
 C     33  32  31     2.920834461839   105.98039082   341.94817448
 C     31  27  19     2.905695897955    75.98354757   274.97408300
 H     31  27  19     2.024125172830   167.29878005    67.02590092
 H     31  27  19     2.052159055932    66.40155721    42.29115256
 H     32  31  27     2.034858645359   120.77371170   310.45237090
 H     32  31  27     2.096233601424   107.31336554   196.39715588
 H     33  32  31     2.085473542025   114.71912389   222.63905268
 H     33  32  31     2.039241288052   106.53753900   104.35099091
 H     34  33  32     2.010405732666   110.94848373   260.00477176
 H     34  33  32     2.014575691003   113.16898254   141.23658799
 H     35  31  27     1.985651709963   115.63096896    54.90254421
 H     35  31  27     2.091458187130   107.88757576   174.30133832
 C     22  16   8     6.642192471466   143.63382625   213.83173736
 C     46  22  16     2.932060972578   157.21050415   163.49490525
 C     47  46  22     2.939845434226   108.58494176   153.82334179
 C     48  47  46     2.933278656493   105.43043796     1.63175346
 C     46  22  16     2.926941168196    91.04723026   319.36560369
 H     46  22  16     2.124660700224    75.66572635    77.64497573
 H     46  22  16     2.158427950605    41.90587671   204.93935038
 H     47  46  22     2.095296432582   108.87337643    31.87980516
 H     47  46  22     2.120707213697   107.71757224   278.29229249
 H     48  47  46     2.095552065650   122.93743414   239.13661705
 H     48  47  46     2.108886952440   108.44504607   116.48371516
 H     49  48  47     2.110495013357   108.62662987   232.76397789
 H     49  48  47     2.013600517341   106.21644055   120.96861649
 H     50  46  22     2.084959773130   115.36650135   310.14801445
 H     50  46  22     2.179830017305   106.53561297    72.27571417
 C     30  20  19     5.800043302614   124.36092431    99.48203329
 C     61  30  20     2.837485301480    90.25859512    60.83026481
 C     62  61  30     2.902375733971   101.82536435    61.28915356
 C     63  62  61     2.833959222165   110.16757388   354.28583307
 C     61  30  20     2.828283099186    76.38147879   173.72265366
 H     61  30  20     2.101083144820   149.72779986   282.61752076
 H     61  30  20     2.125080851051    42.05382479   305.63159652
 H     62  61  30     2.168826096119   112.87918074   307.42682837
 H     62  61  30     2.100403182619   110.40209071   177.99312365
 H     63  62  61     2.025271611316   108.13353288   234.08350266
 H     63  62  61     2.157517797518   110.10996751   110.55481242
 H     64  63  62     2.127012475912   109.01971850   267.68889410
 H     64  63  62     1.999719588242   107.57546505   147.81421372
 H     65  61  30     1.998111737328   110.10605464    60.33428845
 H     65  61  30     2.110579614204   120.54813035   183.80621145
 C     21  16   8     8.495827045559   142.56148423   278.10956989
 C     76  21  16     2.910730386562   107.70363839   186.15498604
 C     77  76  21     2.897326728086   109.58727835    50.62486372
 C     78  77  76     3.033466652924   108.31019842   356.02895072
 C     76  21  16     2.955111167391    48.32350615   283.89661491
 H     76  21  16     1.999719588242   142.34668715   339.26921309
 H     76  21  16     2.059454718045    68.94935861    69.15921229
 H     77  76  21     2.109564180123   108.41222023   284.93264085
 H     77  76  21     2.120117765791   111.72667530   163.51483727
 H     78  77  76     2.022360152288   108.23741695   236.49768233
 H     78  77  76     2.013866520625   113.25460560   115.98989041
 H     79  78  77     2.071901800202   110.23045871   252.14690722
 H     79  78  77     2.091543557997   114.70657830   130.28789026
 H     80  76  21     2.012891003394   111.68569036    31.83175358
 H     80  76  21     2.023507590764    99.99058283   154.11665708

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     78618
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    142889
          la=0 lb=0:  27696 shell pairs
          la=1 lb=0:  24974 shell pairs
          la=1 lb=1:   5673 shell pairs
          la=2 lb=0:   9017 shell pairs
          la=2 lb=1:   3953 shell pairs
          la=2 lb=2:    696 shell pairs
          la=3 lb=0:   4114 shell pairs
          la=3 lb=1:   1779 shell pairs
          la=3 lb=2:    578 shell pairs
          la=3 lb=3:    138 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2868.967756959640 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 114.3 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            ....   2868.9677569596 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                        ... 7.408e-05
Time for diagonalization                   ...    0.253 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.249 sec
Total time needed                          ...    0.513 sec

Time for model grid setup =    0.872 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46951
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      522
UseSFitting                                  ... on

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

Total number of grid points                  ...    95584
Total number of batches                      ...     1533
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1062
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                  ...   206087
Total number of batches                      ...     3270
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2290
UseSFitting                                  ... on

Time for X-Grid setup             =    4.207 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4123347137   0.000000000000 0.03413288  0.00041877  0.2193101 0.7000
  1  -1170.0527451342  -0.640410420497 0.02761594  0.00033550  0.1628563 0.7000
                               ***Turning on DIIS***
  2  -1170.4304912864  -0.377746152262 0.02026260  0.00022298  0.1208545 0.7000
  3  -1174.7703697679  -4.339878481426 0.05042186  0.00048037  0.0891941 0.0000
  4  -1170.9848693240   3.785500443842 0.00536277  0.00008873  0.0086835 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  -1171.23068784  -0.2458185202  0.001039  0.001039  0.002170  0.000039
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20320940   0.0274784411  0.000316  0.000412  0.002504  0.000034
  7  -1171.20333944  -0.0001300321  0.000154  0.000304  0.000880  0.000014
  8  -1171.20335961  -0.0000201760  0.000053  0.000048  0.000299  0.000004
  9  -1171.20336085  -0.0000012406  0.000011  0.000010  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.478596286 Eh
New exchange energy                            =   -177.478619705 Eh
Exchange energy change after final integration =     -0.000023419 Eh
Total energy after final integration           =  -1171.203384265 Eh
Final COS-X integration done in                =    41.365 sec

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

Total Energy       :        -1171.20338426 Eh          -31870.06433 eV

Components:
Nuclear Repulsion  :         2868.96775696 Eh           78068.58160 eV
Electronic Energy  :        -4040.17114122 Eh         -109938.64593 eV
One Electron Energy:        -7290.73183021 Eh         -198390.89910 eV
Two Electron Energy:         3250.56068899 Eh           88452.25317 eV
Max COSX asymmetry :            0.00000608 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2341.58893541 Eh          -63717.87429 eV
Kinetic Energy     :         1170.38555114 Eh           31847.80996 eV
Virial Ratio       :            2.00069877


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

  Last Energy change         ...    6.1541e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.9968e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0877e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.2451e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.5974e-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     -11.222798      -305.3879 
   1   2.0000     -11.221154      -305.3431 
   2   2.0000     -11.220745      -305.3320 
   3   2.0000     -11.220673      -305.3300 
   4   2.0000     -11.220220      -305.3177 
   5   2.0000     -11.218464      -305.2699 
   6   2.0000     -11.217490      -305.2434 
   7   2.0000     -11.216222      -305.2089 
   8   2.0000     -11.216020      -305.2034 
   9   2.0000     -11.214235      -305.1548 
  10   2.0000     -11.213557      -305.1364 
  11   2.0000     -11.212976      -305.1206 
  12   2.0000     -11.209934      -305.0378 
  13   2.0000     -11.209126      -305.0158 
  14   2.0000     -11.209000      -305.0124 
  15   2.0000     -11.208140      -304.9890 
  16   2.0000     -11.207994      -304.9850 
  17   2.0000     -11.207779      -304.9792 
  18   2.0000     -11.206659      -304.9487 
  19   2.0000     -11.206436      -304.9426 
  20   2.0000     -11.205192      -304.9088 
  21   2.0000     -11.204964      -304.9026 
  22   2.0000     -11.204270      -304.8837 
  23   2.0000     -11.204028      -304.8771 
  24   2.0000     -11.203855      -304.8724 
  25   2.0000     -11.203362      -304.8590 
  26   2.0000     -11.203246      -304.8558 
  27   2.0000     -11.202225      -304.8280 
  28   2.0000     -11.201341      -304.8040 
  29   2.0000     -11.198407      -304.7241 
  30   2.0000      -1.123636       -30.5757 
  31   2.0000      -1.112783       -30.2804 
  32   2.0000      -1.106836       -30.1185 
  33   2.0000      -1.100456       -29.9449 
  34   2.0000      -1.095945       -29.8222 
  35   2.0000      -1.095473       -29.8093 
  36   2.0000      -0.973659       -26.4946 
  37   2.0000      -0.969741       -26.3880 
  38   2.0000      -0.963196       -26.2099 
  39   2.0000      -0.961857       -26.1735 
  40   2.0000      -0.960613       -26.1396 
  41   2.0000      -0.959870       -26.1194 
  42   2.0000      -0.956846       -26.0371 
  43   2.0000      -0.956771       -26.0351 
  44   2.0000      -0.955861       -26.0103 
  45   2.0000      -0.955076       -25.9889 
  46   2.0000      -0.951615       -25.8948 
  47   2.0000      -0.948534       -25.8109 
  48   2.0000      -0.781734       -21.2721 
  49   2.0000      -0.777402       -21.1542 
  50   2.0000      -0.775309       -21.0972 
  51   2.0000      -0.773339       -21.0436 
  52   2.0000      -0.773151       -21.0385 
  53   2.0000      -0.769470       -20.9383 
  54   2.0000      -0.766216       -20.8498 
  55   2.0000      -0.765025       -20.8174 
  56   2.0000      -0.763370       -20.7723 
  57   2.0000      -0.763081       -20.7645 
  58   2.0000      -0.758770       -20.6472 
  59   2.0000      -0.750428       -20.4202 
  60   2.0000      -0.666960       -18.1489 
  61   2.0000      -0.659054       -17.9338 
  62   2.0000      -0.657993       -17.9049 
  63   2.0000      -0.656481       -17.8637 
  64   2.0000      -0.647588       -17.6218 
  65   2.0000      -0.644510       -17.5380 
  66   2.0000      -0.642044       -17.4709 
  67   2.0000      -0.641495       -17.4560 
  68   2.0000      -0.634772       -17.2730 
  69   2.0000      -0.634010       -17.2523 
  70   2.0000      -0.630976       -17.1697 
  71   2.0000      -0.622971       -16.9519 
  72   2.0000      -0.584555       -15.9066 
  73   2.0000      -0.583639       -15.8816 
  74   2.0000      -0.582942       -15.8627 
  75   2.0000      -0.575182       -15.6515 
  76   2.0000      -0.572112       -15.5680 
  77   2.0000      -0.570415       -15.5218 
  78   2.0000      -0.569344       -15.4927 
  79   2.0000      -0.568730       -15.4759 
  80   2.0000      -0.566354       -15.4113 
  81   2.0000      -0.563481       -15.3331 
  82   2.0000      -0.561950       -15.2914 
  83   2.0000      -0.558733       -15.2039 
  84   2.0000      -0.492038       -13.3890 
  85   2.0000      -0.489812       -13.3285 
  86   2.0000      -0.489007       -13.3065 
  87   2.0000      -0.488651       -13.2969 
  88   2.0000      -0.484655       -13.1881 
  89   2.0000      -0.480288       -13.0693 
  90   2.0000      -0.479838       -13.0571 
  91   2.0000      -0.479200       -13.0397 
  92   2.0000      -0.478171       -13.0117 
  93   2.0000      -0.477076       -12.9819 
  94   2.0000      -0.472660       -12.8617 
  95   2.0000      -0.471086       -12.8189 
  96   2.0000      -0.468625       -12.7519 
  97   2.0000      -0.467098       -12.7104 
  98   2.0000      -0.466885       -12.7046 
  99   2.0000      -0.465108       -12.6562 
 100   2.0000      -0.462513       -12.5856 
 101   2.0000      -0.460905       -12.5418 
 102   2.0000      -0.458074       -12.4648 
 103   2.0000      -0.456503       -12.4221 
 104   2.0000      -0.455260       -12.3883 
 105   2.0000      -0.454960       -12.3801 
 106   2.0000      -0.453042       -12.3279 
 107   2.0000      -0.451031       -12.2732 
 108   2.0000      -0.450390       -12.2557 
 109   2.0000      -0.443837       -12.0774 
 110   2.0000      -0.440974       -11.9995 
 111   2.0000      -0.440583       -11.9889 
 112   2.0000      -0.436012       -11.8645 
 113   2.0000      -0.435453       -11.8493 
 114   2.0000      -0.435180       -11.8419 
 115   2.0000      -0.433344       -11.7919 
 116   2.0000      -0.432355       -11.7650 
 117   2.0000      -0.431540       -11.7428 
 118   2.0000      -0.429478       -11.6867 
 119   2.0000      -0.420584       -11.4447 
 120   0.0000       0.101891         2.7726 
 121   0.0000       0.118271         3.2183 
 122   0.0000       0.120672         3.2837 
 123   0.0000       0.130769         3.5584 
 124   0.0000       0.134354         3.6560 
 125   0.0000       0.142767         3.8849 
 126   0.0000       0.144360         3.9282 
 127   0.0000       0.148140         4.0311 
 128   0.0000       0.150763         4.1025 
 129   0.0000       0.156261         4.2521 
 130   0.0000       0.157620         4.2890 
 131   0.0000       0.163354         4.4451 
 132   0.0000       0.166467         4.5298 
 133   0.0000       0.167603         4.5607 
 134   0.0000       0.168872         4.5952 
 135   0.0000       0.175083         4.7642 
 136   0.0000       0.177005         4.8166 
 137   0.0000       0.179628         4.8879 
 138   0.0000       0.183205         4.9853 
 139   0.0000       0.187928         5.1138 
 140   0.0000       0.188386         5.1262 
 141   0.0000       0.189848         5.1660 
 142   0.0000       0.192731         5.2445 
 143   0.0000       0.193166         5.2563 
 144   0.0000       0.195987         5.3331 
 145   0.0000       0.197425         5.3722 
 146   0.0000       0.203350         5.5334 
 147   0.0000       0.203488         5.5372 
 148   0.0000       0.206752         5.6260 
 149   0.0000       0.208651         5.6777 
 150   0.0000       0.210862         5.7379 
 151   0.0000       0.212130         5.7724 
 152   0.0000       0.216230         5.8839 
 153   0.0000       0.219359         5.9691 
 154   0.0000       0.222227         6.0471 
 155   0.0000       0.229763         6.2522 
 156   0.0000       0.230537         6.2732 
 157   0.0000       0.235385         6.4052 
 158   0.0000       0.236515         6.4359 
 159   0.0000       0.239399         6.5144 
 160   0.0000       0.241128         6.5614 
 161   0.0000       0.247493         6.7346 
 162   0.0000       0.251333         6.8391 
 163   0.0000       0.255483         6.9520 
 164   0.0000       0.258801         7.0423 
 165   0.0000       0.261339         7.1114 
 166   0.0000       0.264951         7.2097 
 167   0.0000       0.267726         7.2852 
 168   0.0000       0.271376         7.3845 
 169   0.0000       0.272669         7.4197 
 170   0.0000       0.273566         7.4441 
 171   0.0000       0.275815         7.5053 
 172   0.0000       0.277501         7.5512 
 173   0.0000       0.278670         7.5830 
 174   0.0000       0.280884         7.6432 
 175   0.0000       0.283745         7.7211 
 176   0.0000       0.284406         7.7391 
 177   0.0000       0.289777         7.8852 
 178   0.0000       0.290634         7.9086 
 179   0.0000       0.291029         7.9193 
 180   0.0000       0.293059         7.9746 
 181   0.0000       0.295923         8.0525 
 182   0.0000       0.296974         8.0811 
 183   0.0000       0.297493         8.0952 
 184   0.0000       0.301839         8.2135 
 185   0.0000       0.305018         8.2999 
 186   0.0000       0.307796         8.3756 
 187   0.0000       0.308581         8.3969 
 188   0.0000       0.311888         8.4869 
 189   0.0000       0.313770         8.5381 
 190   0.0000       0.316935         8.6242 
 191   0.0000       0.319053         8.6819 
 192   0.0000       0.325773         8.8647 
 193   0.0000       0.326864         8.8944 
 194   0.0000       0.329400         8.9634 
 195   0.0000       0.333100         9.0641 
 196   0.0000       0.334844         9.1116 
 197   0.0000       0.336742         9.1632 
 198   0.0000       0.341266         9.2863 
 199   0.0000       0.344074         9.3627 
 200   0.0000       0.347293         9.4503 
 201   0.0000       0.350046         9.5252 
 202   0.0000       0.351386         9.5617 
 203   0.0000       0.353436         9.6175 
 204   0.0000       0.355140         9.6639 
 205   0.0000       0.358097         9.7443 
 206   0.0000       0.363804         9.8996 
 207   0.0000       0.365415         9.9435 
 208   0.0000       0.366869         9.9830 
 209   0.0000       0.370669        10.0864 
 210   0.0000       0.374384        10.1875 
 211   0.0000       0.377345        10.2681 
 212   0.0000       0.379638        10.3305 
 213   0.0000       0.381565        10.3829 
 214   0.0000       0.384829        10.4717 
 215   0.0000       0.386267        10.5109 
 216   0.0000       0.391261        10.6468 
 217   0.0000       0.392935        10.6923 
 218   0.0000       0.396420        10.7871 
 219   0.0000       0.399156        10.8616 
 220   0.0000       0.403282        10.9739 
 221   0.0000       0.404162        10.9978 
 222   0.0000       0.405977        11.0472 
 223   0.0000       0.410571        11.1722 
 224   0.0000       0.413590        11.2544 
 225   0.0000       0.415959        11.3188 
 226   0.0000       0.420394        11.4395 
 227   0.0000       0.423088        11.5128 
 228   0.0000       0.426037        11.5930 
 229   0.0000       0.431987        11.7550 
 230   0.0000       0.435367        11.8469 
 231   0.0000       0.437698        11.9104 
 232   0.0000       0.444801        12.1037 
 233   0.0000       0.449006        12.2181 
 234   0.0000       0.450738        12.2652 
 235   0.0000       0.455316        12.3898 
 236   0.0000       0.457589        12.4516 
 237   0.0000       0.462731        12.5916 
 238   0.0000       0.466217        12.6864 
 239   0.0000       0.470128        12.7928 
 240   0.0000       0.474284        12.9059 
 241   0.0000       0.475596        12.9416 
 242   0.0000       0.480978        13.0881 
 243   0.0000       0.485076        13.1996 
 244   0.0000       0.492227        13.3942 
 245   0.0000       0.493097        13.4179 
 246   0.0000       0.499156        13.5827 
 247   0.0000       0.505377        13.7520 
 248   0.0000       0.507605        13.8126 
 249   0.0000       0.511856        13.9283 
 250   0.0000       0.514565        14.0020 
 251   0.0000       0.516387        14.0516 
 252   0.0000       0.520043        14.1511 
 253   0.0000       0.521662        14.1951 
 254   0.0000       0.524271        14.2661 
 255   0.0000       0.525724        14.3057 
 256   0.0000       0.528043        14.3688 
 257   0.0000       0.531229        14.4555 
 258   0.0000       0.534921        14.5559 
 259   0.0000       0.537035        14.6135 
 260   0.0000       0.541569        14.7368 
 261   0.0000       0.542456        14.7610 
 262   0.0000       0.546280        14.8650 
 263   0.0000       0.550868        14.9899 
 264   0.0000       0.555261        15.1094 
 265   0.0000       0.556091        15.1320 
 266   0.0000       0.559541        15.2259 
 267   0.0000       0.562303        15.3010 
 268   0.0000       0.564026        15.3479 
 269   0.0000       0.565820        15.3967 
 270   0.0000       0.568481        15.4691 
 271   0.0000       0.569022        15.4839 
 272   0.0000       0.571105        15.5406 
 273   0.0000       0.575682        15.6651 
 274   0.0000       0.577387        15.7115 
 275   0.0000       0.578406        15.7392 
 276   0.0000       0.580068        15.7845 
 277   0.0000       0.582392        15.8477 
 278   0.0000       0.584476        15.9044 
 279   0.0000       0.585955        15.9447 
 280   0.0000       0.586745        15.9661 
 281   0.0000       0.589834        16.0502 
 282   0.0000       0.592151        16.1132 
 283   0.0000       0.592459        16.1216 
 284   0.0000       0.594435        16.1754 
 285   0.0000       0.597550        16.2602 
 286   0.0000       0.599533        16.3141 
 287   0.0000       0.601364        16.3639 
 288   0.0000       0.602543        16.3960 
 289   0.0000       0.603216        16.4143 
 290   0.0000       0.605769        16.4838 
 291   0.0000       0.607081        16.5195 
 292   0.0000       0.608070        16.5464 
 293   0.0000       0.610356        16.6086 
 294   0.0000       0.611031        16.6270 
 295   0.0000       0.611905        16.6508 
 296   0.0000       0.615071        16.7369 
 297   0.0000       0.616423        16.7737 
 298   0.0000       0.618882        16.8406 
 299   0.0000       0.621014        16.8987 
 300   0.0000       0.621976        16.9248 
 301   0.0000       0.625815        17.0293 
 302   0.0000       0.628219        17.0947 
 303   0.0000       0.628658        17.1067 
 304   0.0000       0.633498        17.2383 
 305   0.0000       0.635156        17.2835 
 306   0.0000       0.636770        17.3274 
 307   0.0000       0.638477        17.3738 
 308   0.0000       0.640022        17.4159 
 309   0.0000       0.642431        17.4814 
 310   0.0000       0.645894        17.5757 
 311   0.0000       0.650895        17.7118 
 312   0.0000       0.651874        17.7384 
 313   0.0000       0.653227        17.7752 
 314   0.0000       0.657784        17.8992 
 315   0.0000       0.659453        17.9446 
 316   0.0000       0.663007        18.0413 
 317   0.0000       0.665947        18.1213 
 318   0.0000       0.667302        18.1582 
 319   0.0000       0.669052        18.2058 
 320   0.0000       0.671936        18.2843 
 321   0.0000       0.680648        18.5214 
 322   0.0000       0.682561        18.5734 
 323   0.0000       0.686319        18.6757 
 324   0.0000       0.688448        18.7336 
 325   0.0000       0.689225        18.7548 
 326   0.0000       0.692221        18.8363 
 327   0.0000       0.692274        18.8377 
 328   0.0000       0.697478        18.9793 
 329   0.0000       0.699823        19.0431 
 330   0.0000       0.701954        19.1011 
 331   0.0000       0.704641        19.1743 
 332   0.0000       0.707885        19.2625 
 333   0.0000       0.711934        19.3727 
 334   0.0000       0.713481        19.4148 
 335   0.0000       0.716962        19.5095 
 336   0.0000       0.718289        19.5456 
 337   0.0000       0.721070        19.6213 
 338   0.0000       0.723659        19.6918 
 339   0.0000       0.726854        19.7787 
 340   0.0000       0.729274        19.8446 
 341   0.0000       0.731188        19.8966 
 342   0.0000       0.732328        19.9277 
 343   0.0000       0.736433        20.0394 
 344   0.0000       0.738534        20.0965 
 345   0.0000       0.740636        20.1537 
 346   0.0000       0.744384        20.2557 
 347   0.0000       0.748827        20.3766 
 348   0.0000       0.752572        20.4785 
 349   0.0000       0.753348        20.4996 
 350   0.0000       0.765829        20.8393 
 351   0.0000       0.767145        20.8751 
 352   0.0000       0.770538        20.9674 
 353   0.0000       0.772390        21.0178 
 354   0.0000       0.776424        21.1276 
 355   0.0000       0.778373        21.1806 
 356   0.0000       0.784852        21.3569 
 357   0.0000       0.789579        21.4855 
 358   0.0000       0.796291        21.6682 
 359   0.0000       0.801760        21.8170 
 360   0.0000       0.803555        21.8658 
 361   0.0000       0.807438        21.9715 
 362   0.0000       0.817812        22.2538 
 363   0.0000       0.819947        22.3119 
 364   0.0000       0.823216        22.4008 
 365   0.0000       0.830735        22.6055 
 366   0.0000       0.837072        22.7779 
 367   0.0000       0.840096        22.8602 
 368   0.0000       0.850895        23.1540 
 369   0.0000       0.852262        23.1912 
 370   0.0000       0.854027        23.2393 
 371   0.0000       0.856228        23.2992 
 372   0.0000       0.864218        23.5166 
 373   0.0000       0.868082        23.6217 
 374   0.0000       0.870903        23.6985 
 375   0.0000       0.873703        23.7747 
 376   0.0000       0.878351        23.9011 
 377   0.0000       0.882555        24.0156 
 378   0.0000       0.887709        24.1558 
 379   0.0000       0.890389        24.2287 
 380   0.0000       0.895897        24.3786 
 381   0.0000       0.904845        24.6221 
 382   0.0000       0.908362        24.7178 
 383   0.0000       0.913120        24.8473 
 384   0.0000       0.918999        25.0072 
 385   0.0000       0.922451        25.1012 
 386   0.0000       0.929403        25.2903 
 387   0.0000       0.934478        25.4284 
 388   0.0000       0.941714        25.6253 
 389   0.0000       0.950010        25.8511 
 390   0.0000       0.950699        25.8698 
 391   0.0000       0.963654        26.2224 
 392   0.0000       0.969260        26.3749 
 393   0.0000       0.971141        26.4261 
 394   0.0000       0.998248        27.1637 
 395   0.0000       1.011523        27.5249 
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 847   0.0000       3.093812        84.1869 
 848   0.0000       3.101676        84.4009 
 849   0.0000       3.103773        84.4580 
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 851   0.0000       3.109046        84.6014 
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 853   0.0000       3.128455        85.1296 
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 855   0.0000       3.131329        85.2078 
 856   0.0000       3.139918        85.4415 
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 863   0.0000       3.180873        86.5560 
 864   0.0000       3.185233        86.6746 
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 866   0.0000       3.190916        86.8292 
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 869   0.0000       3.212970        87.4294 
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 873   0.0000       3.224440        87.7415 
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 875   0.0000       3.227293        87.8191 
 876   0.0000       3.246625        88.3452 
 877   0.0000       3.248874        88.4063 
 878   0.0000       3.259512        88.6958 
 879   0.0000       3.261663        88.7544 
 880   0.0000       3.266392        88.8830 
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 882   0.0000       3.290328        89.5344 
 883   0.0000       3.293587        89.6231 
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 937   0.0000       3.479471        94.6812 
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 939   0.0000       3.483747        94.7976 
 940   0.0000       3.489648        94.9581 
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 942   0.0000       3.510655        95.5298 
 943   0.0000       3.512808        95.5884 
 944   0.0000       3.518649        95.7473 
 945   0.0000       3.520190        95.7892 
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 957   0.0000       3.576483        97.3211 
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 964   0.0000       3.599905        97.9584 
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 966   0.0000       3.607063        98.1532 
 967   0.0000       3.610927        98.2583 
 968   0.0000       3.611560        98.2756 
 969   0.0000       3.613327        98.3236 
 970   0.0000       3.616506        98.4101 
 971   0.0000       3.619876        98.5018 
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 973   0.0000       3.628130        98.7264 
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 975   0.0000       3.632987        98.8586 
 976   0.0000       3.639287        99.0300 
 977   0.0000       3.641724        99.0964 
 978   0.0000       3.644626        99.1753 
 979   0.0000       3.647949        99.2657 
 980   0.0000       3.648484        99.2803 
 981   0.0000       3.652649        99.3936 
 982   0.0000       3.654908        99.4551 
 983   0.0000       3.658565        99.5546 
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 985   0.0000       3.664020        99.7031 
 986   0.0000       3.666020        99.7575 
 987   0.0000       3.668011        99.8117 
 988   0.0000       3.673765        99.9682 
 989   0.0000       3.678750       100.1039 
 990   0.0000       3.682680       100.2108 
 991   0.0000       3.691562       100.4525 
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 996   0.0000       3.719645       101.2167 
 997   0.0000       3.723747       101.3283 
 998   0.0000       3.727276       101.4243 
 999   0.0000       3.730607       101.5150 
 1000   0.0000       3.734598       101.6236 
 1001   0.0000       3.735439       101.6465 
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 1003   0.0000       3.744979       101.9060 
 1004   0.0000       3.748152       101.9924 
 1005   0.0000       3.750154       102.0469 
 1006   0.0000       3.753779       102.1455 
 1007   0.0000       3.755023       102.1794 
 1008   0.0000       3.763190       102.4016 
 1009   0.0000       3.766430       102.4898 
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 1020   0.0000       3.805114       103.5424 
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 1022   0.0000       3.813054       103.7585 
 1023   0.0000       3.815569       103.8269 
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 1025   0.0000       3.827902       104.1625 
 1026   0.0000       3.834371       104.3385 
 1027   0.0000       3.836481       104.3959 
 1028   0.0000       3.837423       104.4216 
 1029   0.0000       3.842625       104.5632 
 1030   0.0000       3.844664       104.6186 
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 1032   0.0000       3.849383       104.7470 
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 1035   0.0000       3.860166       105.0404 
 1036   0.0000       3.864314       105.1533 
 1037   0.0000       3.868871       105.2773 
 1038   0.0000       3.881965       105.6336 
 1039   0.0000       3.889902       105.8496 
 1040   0.0000       3.896013       106.0159 
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 1042   0.0000       3.912871       106.4746 
 1043   0.0000       3.914362       106.5152 
 1044   0.0000       3.923137       106.7540 
 1045   0.0000       3.928551       106.9013 
 1046   0.0000       3.945150       107.3530 
 1047   0.0000       3.957061       107.6771 
 1048   0.0000       3.959170       107.7345 
 1049   0.0000       3.971181       108.0613 
 1050   0.0000       3.981255       108.3355 
 1051   0.0000       3.995371       108.7196 
 1052   0.0000       4.002129       108.9035 
 1053   0.0000       4.004631       108.9715 
 1054   0.0000       4.010192       109.1229 
 1055   0.0000       4.012217       109.1780 
 1056   0.0000       4.019956       109.3886 
 1057   0.0000       4.023215       109.4772 
 1058   0.0000       4.028266       109.6147 
 1059   0.0000       4.028400       109.6183 
 1060   0.0000       4.038476       109.8925 
 1061   0.0000       4.039442       109.9188 
 1062   0.0000       4.049327       110.1878 
 1063   0.0000       4.053622       110.3047 
 1064   0.0000       4.062477       110.5456 
 1065   0.0000       4.075801       110.9082 
 1066   0.0000       4.077230       110.9471 
 1067   0.0000       4.087889       111.2371 
 1068   0.0000       4.090019       111.2951 
 1069   0.0000       4.097070       111.4870 
 1070   0.0000       4.098024       111.5129 
 1071   0.0000       4.098496       111.5258 
 1072   0.0000       4.111785       111.8874 
 1073   0.0000       4.124293       112.2277 
 1074   0.0000       4.129571       112.3713 
 1075   0.0000       4.138275       112.6082 
 1076   0.0000       4.144784       112.7853 
 1077   0.0000       4.152478       112.9947 
 1078   0.0000       4.155579       113.0791 
 1079   0.0000       4.162447       113.2659 
 1080   0.0000       4.163025       113.2817 
 1081   0.0000       4.174757       113.6009 
 1082   0.0000       4.177455       113.6743 
 1083   0.0000       4.177848       113.6850 
 1084   0.0000       4.183574       113.8408 
 1085   0.0000       4.187489       113.9474 
 1086   0.0000       4.195304       114.1600 
 1087   0.0000       4.196876       114.2028 
 1088   0.0000       4.200197       114.2932 
 1089   0.0000       4.204551       114.4117 
 1090   0.0000       4.207064       114.4800 
 1091   0.0000       4.211944       114.6128 
 1092   0.0000       4.215062       114.6977 
 1093   0.0000       4.216242       114.7298 
 1094   0.0000       4.221848       114.8823 
 1095   0.0000       4.226265       115.0025 
 1096   0.0000       4.231180       115.1363 
 1097   0.0000       4.237176       115.2994 
 1098   0.0000       4.238630       115.3390 
 1099   0.0000       4.241484       115.4166 
 1100   0.0000       4.244865       115.5086 
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 1102   0.0000       4.254829       115.7798 
 1103   0.0000       4.257296       115.8469 
 1104   0.0000       4.261805       115.9696 
 1105   0.0000       4.271150       116.2239 
 1106   0.0000       4.283313       116.5549 
 1107   0.0000       4.284472       116.5864 
 1108   0.0000       4.288131       116.6860 
 1109   0.0000       4.289263       116.7168 
 1110   0.0000       4.289698       116.7286 
 1111   0.0000       4.293881       116.8424 
 1112   0.0000       4.299620       116.9986 
 1113   0.0000       4.302255       117.0703 
 1114   0.0000       4.304824       117.1402 
 1115   0.0000       4.311495       117.3217 
 1116   0.0000       4.321020       117.5809 
 1117   0.0000       4.322417       117.6189 
 1118   0.0000       4.324125       117.6654 
 1119   0.0000       4.328101       117.7736 
 1120   0.0000       4.340138       118.1012 
 1121   0.0000       4.344550       118.2212 
 1122   0.0000       4.347524       118.3021 
 1123   0.0000       4.356118       118.5360 
 1124   0.0000       4.357516       118.5740 
 1125   0.0000       4.369277       118.8941 
 1126   0.0000       4.374168       119.0272 
 1127   0.0000       4.376813       119.0991 
 1128   0.0000       4.379891       119.1829 
 1129   0.0000       4.381861       119.2365 
 1130   0.0000       4.390241       119.4645 
 1131   0.0000       4.394824       119.5892 
 1132   0.0000       4.404093       119.8415 
 1133   0.0000       4.411579       120.0452 
 1134   0.0000       4.419138       120.2509 
 1135   0.0000       4.429097       120.5218 
 1136   0.0000       4.430859       120.5698 
 1137   0.0000       4.439233       120.7977 
 1138   0.0000       4.448876       121.0601 
 1139   0.0000       4.457390       121.2918 
 1140   0.0000       4.474750       121.7641 
 1141   0.0000       4.485327       122.0520 
 1142   0.0000       4.486085       122.0726 
 1143   0.0000       4.490248       122.1859 
 1144   0.0000       4.491466       122.2190 
 1145   0.0000       4.497561       122.3849 
 1146   0.0000       4.498263       122.4039 
 1147   0.0000       4.501912       122.5033 
 1148   0.0000       4.505471       122.6001 
 1149   0.0000       4.513243       122.8116 
 1150   0.0000       4.519911       122.9930 
 1151   0.0000       4.531761       123.3155 
 1152   0.0000       4.542606       123.6106 
 1153   0.0000       4.557094       124.0048 
 1154   0.0000       4.567243       124.2810 
 1155   0.0000       4.577333       124.5556 
 1156   0.0000       4.577568       124.5620 
 1157   0.0000       4.580619       124.6450 
 1158   0.0000       4.584316       124.7456 
 1159   0.0000       4.590845       124.9232 
 1160   0.0000       4.598209       125.1236 
 1161   0.0000       4.599197       125.1505 
 1162   0.0000       4.604545       125.2960 
 1163   0.0000       4.607468       125.3756 
 1164   0.0000       4.612705       125.5181 
 1165   0.0000       4.618870       125.6858 
 1166   0.0000       4.624779       125.8466 
 1167   0.0000       4.634172       126.1022 
 1168   0.0000       4.638393       126.2171 
 1169   0.0000       4.641405       126.2991 
 1170   0.0000       4.649251       126.5126 
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 1173   0.0000       4.657994       126.7505 
 1174   0.0000       4.679286       127.3299 
 1175   0.0000       4.688756       127.5875 
 1176   0.0000       4.690938       127.6469 
 1177   0.0000       4.694530       127.7446 
 1178   0.0000       4.705869       128.0532 
 1179   0.0000       4.710648       128.1833 
 1180   0.0000       4.716322       128.3376 
 1181   0.0000       4.721930       128.4902 
 1182   0.0000       4.731825       128.7595 
 1183   0.0000       4.732050       128.7656 
 1184   0.0000       4.735977       128.8725 
 1185   0.0000       4.748921       129.2247 
 1186   0.0000       4.751499       129.2949 
 1187   0.0000       4.761541       129.5681 
 1188   0.0000       4.766719       129.7090 
 1189   0.0000       4.784613       130.1959 
 1190   0.0000       4.787295       130.2689 
 1191   0.0000       4.792982       130.4237 
 1192   0.0000       4.806492       130.7913 
 1193   0.0000       4.811241       130.9205 
 1194   0.0000       4.812598       130.9574 
 1195   0.0000       4.840333       131.7122 
 1196   0.0000       4.854663       132.1021 
 1197   0.0000       4.856799       132.1602 
 1198   0.0000       4.875394       132.6662 
 1199   0.0000       4.880830       132.8141 
 1200   0.0000       4.883931       132.8985 
 1201   0.0000       4.885718       132.9471 
 1202   0.0000       4.897970       133.2805 
 1203   0.0000       4.901857       133.3863 
 1204   0.0000       4.926570       134.0588 
 1205   0.0000       4.934226       134.2671 
 1206   0.0000       4.978355       135.4679 
 1207   0.0000       5.015960       136.4912 
 1208   0.0000       5.020555       136.6163 
 1209   0.0000       5.031202       136.9060 
 1210   0.0000       5.032639       136.9451 
 1211   0.0000       5.043515       137.2410 
 1212   0.0000       5.057404       137.6190 
 1213   0.0000       5.072330       138.0251 
 1214   0.0000       5.076776       138.1461 
 1215   0.0000       5.083268       138.3228 
 1216   0.0000       5.094793       138.6364 
 1217   0.0000       5.103635       138.8770 
 1218   0.0000       5.105206       138.9197 
 1219   0.0000       5.115623       139.2032 
 1220   0.0000       5.127314       139.5213 
 1221   0.0000       5.138167       139.8166 
 1222   0.0000       5.166394       140.5847 
 1223   0.0000       5.167894       140.6255 
 1224   0.0000       5.179944       140.9534 
 1225   0.0000       5.185138       141.0948 
 1226   0.0000       5.191010       141.2546 
 1227   0.0000       5.191335       141.2634 
 1228   0.0000       5.210418       141.7827 
 1229   0.0000       5.214175       141.8849 
 1230   0.0000       5.228379       142.2714 
 1231   0.0000       5.236373       142.4889 
 1232   0.0000       5.239321       142.5692 
 1233   0.0000       5.241857       142.6382 
 1234   0.0000       5.251366       142.8969 
 1235   0.0000       5.263153       143.2177 
 1236   0.0000       5.271276       143.4387 
 1237   0.0000       5.278060       143.6233 
 1238   0.0000       5.285947       143.8379 
 1239   0.0000       5.294777       144.0782 
 1240   0.0000       5.300815       144.2425 
 1241   0.0000       5.316322       144.6645 
 1242   0.0000       5.333193       145.1236 
 1243   0.0000       5.362078       145.9095 
 1244   0.0000       5.367096       146.0461 
 1245   0.0000       5.369590       146.1140 
 1246   0.0000       5.382885       146.4758 
 1247   0.0000       5.388873       146.6387 
 1248   0.0000       5.392343       146.7331 
 1249   0.0000       5.394414       146.7895 
 1250   0.0000       5.401604       146.9851 
 1251   0.0000       5.403987       147.0500 
 1252   0.0000       5.411858       147.2641 
 1253   0.0000       5.415999       147.3768 
 1254   0.0000       5.417593       147.4202 
 1255   0.0000       5.420823       147.5081 
 1256   0.0000       5.423422       147.5788 
 1257   0.0000       5.426949       147.6748 
 1258   0.0000       5.430379       147.7681 
 1259   0.0000       5.442435       148.0962 
 1260   0.0000      23.214637       631.7024 
 1261   0.0000      23.260801       632.9586 
 1262   0.0000      23.284209       633.5956 
 1263   0.0000      23.320375       634.5797 
 1264   0.0000      23.336498       635.0184 
 1265   0.0000      23.393376       636.5661 
 1266   0.0000      23.515122       639.8790 
 1267   0.0000      23.527474       640.2151 
 1268   0.0000      23.550777       640.8492 
 1269   0.0000      23.555067       640.9659 
 1270   0.0000      23.559633       641.0902 
 1271   0.0000      23.581822       641.6940 
 1272   0.0000      23.587106       641.8378 
 1273   0.0000      23.609736       642.4536 
 1274   0.0000      23.616881       642.6480 
 1275   0.0000      23.618376       642.6887 
 1276   0.0000      23.624785       642.8631 
 1277   0.0000      23.626878       642.9200 
 1278   0.0000      23.639112       643.2529 
 1279   0.0000      23.657338       643.7489 
 1280   0.0000      23.660192       643.8265 
 1281   0.0000      23.682081       644.4222 
 1282   0.0000      23.683977       644.4738 
 1283   0.0000      23.702226       644.9704 
 1284   0.0000      23.713628       645.2806 
 1285   0.0000      23.726500       645.6309 
 1286   0.0000      23.740838       646.0210 
 1287   0.0000      23.750972       646.2968 
 1288   0.0000      23.754823       646.4016 
 1289   0.0000      23.782532       647.1556 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.153165
   1 C :   -0.188791
   2 C :   -0.156434
   3 C :   -0.161159
   4 C :   -0.144578
   5 H :    0.085417
   6 H :    0.075774
   7 H :    0.073388
   8 H :    0.073253
   9 H :    0.077951
  10 H :    0.086918
  11 H :    0.079128
  12 H :    0.088394
  13 H :    0.087029
  14 H :    0.077642
  15 C :   -0.223026
  16 C :   -0.137620
  17 C :   -0.171725
  18 C :   -0.139726
  19 C :   -0.140011
  20 H :    0.074570
  21 H :    0.090666
  22 H :    0.080943
  23 H :    0.093577
  24 H :    0.083568
  25 H :    0.086288
  26 H :    0.083561
  27 H :    0.072728
  28 H :    0.069284
  29 H :    0.069221
  30 C :   -0.149659
  31 C :   -0.181072
  32 C :   -0.179175
  33 C :   -0.143187
  34 C :   -0.159620
  35 H :    0.088622
  36 H :    0.070324
  37 H :    0.091872
  38 H :    0.071782
  39 H :    0.082125
  40 H :    0.086080
  41 H :    0.070216
  42 H :    0.087445
  43 H :    0.081573
  44 H :    0.082559
  45 C :   -0.220685
  46 C :   -0.144062
  47 C :   -0.176259
  48 C :   -0.177155
  49 C :   -0.112660
  50 H :    0.085192
  51 H :    0.082683
  52 H :    0.084843
  53 H :    0.090578
  54 H :    0.096352
  55 H :    0.076819
  56 H :    0.077478
  57 H :    0.083297
  58 H :    0.096258
  59 H :    0.050844
  60 C :   -0.162002
  61 C :   -0.178010
  62 C :   -0.137405
  63 C :   -0.166389
  64 C :   -0.163267
  65 H :    0.087441
  66 H :    0.090922
  67 H :    0.084839
  68 H :    0.084949
  69 H :    0.076907
  70 H :    0.073343
  71 H :    0.064533
  72 H :    0.091856
  73 H :    0.075721
  74 H :    0.084315
  75 C :   -0.165679
  76 C :   -0.170738
  77 C :   -0.140815
  78 C :   -0.206688
  79 C :   -0.124213
  80 H :    0.071429
  81 H :    0.089614
  82 H :    0.087846
  83 H :    0.079386
  84 H :    0.080129
  85 H :    0.084618
  86 H :    0.081168
  87 H :    0.095208
  88 H :    0.072226
  89 H :    0.072285
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.235201
   1 C :   -0.250898
   2 C :   -0.234893
   3 C :   -0.230919
   4 C :   -0.243328
   5 H :    0.126702
   6 H :    0.125571
   7 H :    0.100408
   8 H :    0.123161
   9 H :    0.114405
  10 H :    0.118695
  11 H :    0.127583
  12 H :    0.121920
  13 H :    0.114370
  14 H :    0.120690
  15 C :   -0.228700
  16 C :   -0.238357
  17 C :   -0.242124
  18 C :   -0.242796
  19 C :   -0.237894
  20 H :    0.120414
  21 H :    0.108845
  22 H :    0.126146
  23 H :    0.104625
  24 H :    0.118529
  25 H :    0.124652
  26 H :    0.123739
  27 H :    0.121015
  28 H :    0.131321
  29 H :    0.116371
  30 C :   -0.253594
  31 C :   -0.255438
  32 C :   -0.229686
  33 C :   -0.232060
  34 C :   -0.224721
  35 H :    0.122285
  36 H :    0.126138
  37 H :    0.115651
  38 H :    0.126375
  39 H :    0.120668
  40 H :    0.118329
  41 H :    0.114239
  42 H :    0.114723
  43 H :    0.111737
  44 H :    0.124708
  45 C :   -0.256350
  46 C :   -0.244482
  47 C :   -0.242322
  48 C :   -0.245083
  49 C :   -0.242324
  50 H :    0.125057
  51 H :    0.122183
  52 H :    0.122803
  53 H :    0.124673
  54 H :    0.121773
  55 H :    0.123552
  56 H :    0.120085
  57 H :    0.114602
  58 H :    0.121759
  59 H :    0.135873
  60 C :   -0.263937
  61 C :   -0.244038
  62 C :   -0.252491
  63 C :   -0.248339
  64 C :   -0.244729
  65 H :    0.125931
  66 H :    0.138371
  67 H :    0.130873
  68 H :    0.125795
  69 H :    0.119758
  70 H :    0.130389
  71 H :    0.124370
  72 H :    0.114772
  73 H :    0.116808
  74 H :    0.123851
  75 C :   -0.240634
  76 C :   -0.247407
  77 C :   -0.231332
  78 C :   -0.229505
  79 C :   -0.233340
  80 H :    0.116888
  81 H :    0.115771
  82 H :    0.124290
  83 H :    0.129230
  84 H :    0.116649
  85 H :    0.113221
  86 H :    0.114221
  87 H :    0.116476
  88 H :    0.110376
  89 H :    0.122509

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.780678  s :     2.780678
      pz      :     1.006900  p :     3.021432
      px      :     1.016518
      py      :     0.998014
      dz2     :     0.074107  d :     0.391854
      dxz     :     0.061926
      dyz     :     0.100575
      dx2y2   :     0.089025
      dxy     :     0.066221
      f0      :     0.007198  f :     0.041237
      f+1     :     0.004532
      f-1     :     0.007475
      f+2     :     0.004039
      f-2     :     0.007683
      f+3     :     0.006239
      f-3     :     0.004072
  1 C s       :     2.766284  s :     2.766284
      pz      :     1.007913  p :     3.032375
      px      :     1.019490
      py      :     1.004972
      dz2     :     0.109588  d :     0.409579
      dxz     :     0.063513
      dyz     :     0.095536
      dx2y2   :     0.034011
      dxy     :     0.106931
      f0      :     0.007315  f :     0.042660
      f+1     :     0.007667
      f-1     :     0.006998
      f+2     :     0.008258
      f-2     :     0.005608
      f+3     :     0.002086
      f-3     :     0.004727
  2 C s       :     2.775729  s :     2.775729
      pz      :     1.000667  p :     3.029473
      px      :     1.033558
      py      :     0.995247
      dz2     :     0.072519  d :     0.390405
      dxz     :     0.084289
      dyz     :     0.090374
      dx2y2   :     0.076176
      dxy     :     0.067046
      f0      :     0.006223  f :     0.039287
      f+1     :     0.003702
      f-1     :     0.008640
      f+2     :     0.005823
      f-2     :     0.004541
      f+3     :     0.005617
      f-3     :     0.004742
  3 C s       :     2.784613  s :     2.784613
      pz      :     1.008300  p :     3.022857
      px      :     1.016859
      py      :     0.997698
      dz2     :     0.087764  d :     0.383682
      dxz     :     0.077832
      dyz     :     0.096698
      dx2y2   :     0.052092
      dxy     :     0.069296
      f0      :     0.005947  f :     0.039766
      f+1     :     0.006345
      f-1     :     0.009655
      f+2     :     0.005076
      f-2     :     0.004890
      f+3     :     0.004179
      f-3     :     0.003674
  4 C s       :     2.758318  s :     2.758318
      pz      :     1.009488  p :     3.039871
      px      :     1.030911
      py      :     0.999472
      dz2     :     0.089532  d :     0.403441
      dxz     :     0.079899
      dyz     :     0.100648
      dx2y2   :     0.059765
      dxy     :     0.073597
      f0      :     0.007924  f :     0.041699
      f+1     :     0.005065
      f-1     :     0.009409
      f+2     :     0.005488
      f-2     :     0.004797
      f+3     :     0.004179
      f-3     :     0.004837
  5 H s       :     0.811851  s :     0.811851
      pz      :     0.014503  p :     0.061447
      px      :     0.033659
      py      :     0.013284
  6 H s       :     0.820692  s :     0.820692
      pz      :     0.021104  p :     0.053738
      px      :     0.017925
      py      :     0.014708
  7 H s       :     0.827840  s :     0.827840
      pz      :     0.017805  p :     0.071753
      px      :     0.027114
      py      :     0.026834
  8 H s       :     0.823243  s :     0.823243
      pz      :     0.011194  p :     0.053596
      px      :     0.026843
      py      :     0.015559
  9 H s       :     0.820950  s :     0.820950
      pz      :     0.017414  p :     0.064645
      px      :     0.030502
      py      :     0.016729
 10 H s       :     0.823062  s :     0.823062
      pz      :     0.025091  p :     0.058243
      px      :     0.021282
      py      :     0.011869
 11 H s       :     0.814014  s :     0.814014
      pz      :     0.013950  p :     0.058403
      px      :     0.030383
      py      :     0.014069
 12 H s       :     0.822442  s :     0.822442
      pz      :     0.014222  p :     0.055638
      px      :     0.022290
      py      :     0.019126
 13 H s       :     0.817931  s :     0.817931
      pz      :     0.019370  p :     0.067699
      px      :     0.031760
      py      :     0.016569
 14 H s       :     0.817328  s :     0.817328
      pz      :     0.015853  p :     0.061981
      px      :     0.023117
      py      :     0.023012
 15 C s       :     2.799817  s :     2.799817
      pz      :     0.997787  p :     3.018316
      px      :     1.006673
      py      :     1.013856
      dz2     :     0.089746  d :     0.374706
      dxz     :     0.083256
      dyz     :     0.076389
      dx2y2   :     0.079047
      dxy     :     0.046268
      f0      :     0.005376  f :     0.035861
      f+1     :     0.005687
      f-1     :     0.008317
      f+2     :     0.005882
      f-2     :     0.004171
      f+3     :     0.004381
      f-3     :     0.002047
 16 C s       :     2.761408  s :     2.761408
      pz      :     0.999423  p :     3.041370
      px      :     1.031447
      py      :     1.010500
      dz2     :     0.083562  d :     0.395004
      dxz     :     0.069357
      dyz     :     0.098055
      dx2y2   :     0.088034
      dxy     :     0.055996
      f0      :     0.008129  f :     0.040575
      f+1     :     0.006594
      f-1     :     0.005326
      f+2     :     0.005018
      f-2     :     0.005655
      f+3     :     0.004747
      f-3     :     0.005106
 17 C s       :     2.771274  s :     2.771274
      pz      :     0.999326  p :     3.026699
      px      :     1.015494
      py      :     1.011879
      dz2     :     0.075993  d :     0.403142
      dxz     :     0.106454
      dyz     :     0.066505
      dx2y2   :     0.074466
      dxy     :     0.079724
      f0      :     0.007530  f :     0.041010
      f+1     :     0.005446
      f-1     :     0.005816
      f+2     :     0.006219
      f-2     :     0.005442
      f+3     :     0.006161
      f-3     :     0.004396
 18 C s       :     2.782043  s :     2.782043
      pz      :     1.003405  p :     3.024525
      px      :     1.008099
      py      :     1.013022
      dz2     :     0.112602  d :     0.397030
      dxz     :     0.084026
      dyz     :     0.068222
      dx2y2   :     0.087380
      dxy     :     0.044801
      f0      :     0.006821  f :     0.039198
      f+1     :     0.006969
      f-1     :     0.007056
      f+2     :     0.005186
      f-2     :     0.007214
      f+3     :     0.001513
      f-3     :     0.004438
 19 C s       :     2.799669  s :     2.799669
      pz      :     1.009472  p :     3.038093
      px      :     1.019857
      py      :     1.008764
      dz2     :     0.050292  d :     0.364140
      dxz     :     0.092309
      dyz     :     0.093429
      dx2y2   :     0.045394
      dxy     :     0.082717
      f0      :     0.006640  f :     0.035993
      f+1     :     0.005329
      f-1     :     0.005196
      f+2     :     0.004055
      f-2     :     0.005694
      f+3     :     0.004222
      f-3     :     0.004857
 20 H s       :     0.830798  s :     0.830798
      pz      :     0.012571  p :     0.048787
      px      :     0.026728
      py      :     0.009488
 21 H s       :     0.827711  s :     0.827711
      pz      :     0.013542  p :     0.063444
      px      :     0.016906
      py      :     0.032997
 22 H s       :     0.817655  s :     0.817655
      pz      :     0.016850  p :     0.056198
      px      :     0.013561
      py      :     0.025787
 23 H s       :     0.823374  s :     0.823374
      pz      :     0.018842  p :     0.072001
      px      :     0.035893
      py      :     0.017266
 24 H s       :     0.822521  s :     0.822521
      pz      :     0.023298  p :     0.058950
      px      :     0.023195
      py      :     0.012457
 25 H s       :     0.818269  s :     0.818269
      pz      :     0.013540  p :     0.057079
      px      :     0.015703
      py      :     0.027837
 26 H s       :     0.820146  s :     0.820146
      pz      :     0.011444  p :     0.056115
      px      :     0.030343
      py      :     0.014328
 27 H s       :     0.821541  s :     0.821541
      pz      :     0.012327  p :     0.057444
      px      :     0.012005
      py      :     0.033113
 28 H s       :     0.813782  s :     0.813782
      pz      :     0.015716  p :     0.054897
      px      :     0.018907
      py      :     0.020274
 29 H s       :     0.821290  s :     0.821290
      pz      :     0.022931  p :     0.062338
      px      :     0.021933
      py      :     0.017474
 30 C s       :     2.752769  s :     2.752769
      pz      :     1.003665  p :     3.030014
      px      :     1.020071
      py      :     1.006278
      dz2     :     0.091154  d :     0.425424
      dxz     :     0.111844
      dyz     :     0.071039
      dx2y2   :     0.099879
      dxy     :     0.051509
      f0      :     0.006870  f :     0.045387
      f+1     :     0.006583
      f-1     :     0.007611
      f+2     :     0.007649
      f-2     :     0.006323
      f+3     :     0.005723
      f-3     :     0.004628
 31 C s       :     2.761874  s :     2.761874
      pz      :     0.998738  p :     3.022177
      px      :     1.016193
      py      :     1.007246
      dz2     :     0.087261  d :     0.426820
      dxz     :     0.079659
      dyz     :     0.097176
      dx2y2   :     0.065113
      dxy     :     0.097611
      f0      :     0.004211  f :     0.044566
      f+1     :     0.007710
      f-1     :     0.007596
      f+2     :     0.007098
      f-2     :     0.005356
      f+3     :     0.007429
      f-3     :     0.005164
 32 C s       :     2.777720  s :     2.777720
      pz      :     1.008581  p :     3.023918
      px      :     1.009325
      py      :     1.006013
      dz2     :     0.078601  d :     0.388758
      dxz     :     0.083009
      dyz     :     0.080354
      dx2y2   :     0.076377
      dxy     :     0.070417
      f0      :     0.007862  f :     0.039289
      f+1     :     0.005590
      f-1     :     0.003591
      f+2     :     0.006616
      f-2     :     0.006477
      f+3     :     0.003330
      f-3     :     0.005824
 33 C s       :     2.766238  s :     2.766238
      pz      :     1.011734  p :     3.032030
      px      :     1.010570
      py      :     1.009726
      dz2     :     0.094842  d :     0.393422
      dxz     :     0.086941
      dyz     :     0.043481
      dx2y2   :     0.070839
      dxy     :     0.097319
      f0      :     0.004983  f :     0.040369
      f+1     :     0.006782
      f-1     :     0.005070
      f+2     :     0.004448
      f-2     :     0.006965
      f+3     :     0.007510
      f-3     :     0.004611
 34 C s       :     2.767521  s :     2.767521
      pz      :     1.001144  p :     3.026000
      px      :     1.016811
      py      :     1.008045
      dz2     :     0.079771  d :     0.390845
      dxz     :     0.050871
      dyz     :     0.107522
      dx2y2   :     0.079882
      dxy     :     0.072799
      f0      :     0.005627  f :     0.040354
      f+1     :     0.006919
      f-1     :     0.005476
      f+2     :     0.004973
      f-2     :     0.006268
      f+3     :     0.003636
      f-3     :     0.007454
 35 H s       :     0.816440  s :     0.816440
      pz      :     0.012951  p :     0.061275
      px      :     0.015576
      py      :     0.032748
 36 H s       :     0.814596  s :     0.814596
      pz      :     0.021554  p :     0.059266
      px      :     0.024494
      py      :     0.013217
 37 H s       :     0.822797  s :     0.822797
      pz      :     0.029741  p :     0.061552
      px      :     0.013786
      py      :     0.018025
 38 H s       :     0.818636  s :     0.818636
      pz      :     0.012834  p :     0.054988
      px      :     0.020780
      py      :     0.021374
 39 H s       :     0.822621  s :     0.822621
      pz      :     0.014999  p :     0.056710
      px      :     0.012448
      py      :     0.029263
 40 H s       :     0.820657  s :     0.820657
      pz      :     0.014529  p :     0.061013
      px      :     0.029101
      py      :     0.017383
 41 H s       :     0.822756  s :     0.822756
      pz      :     0.014494  p :     0.063005
      px      :     0.019612
      py      :     0.028899
 42 H s       :     0.822475  s :     0.822475
      pz      :     0.030755  p :     0.062802
      px      :     0.018145
      py      :     0.013901
 43 H s       :     0.822468  s :     0.822468
      pz      :     0.014585  p :     0.065796
      px      :     0.032855
      py      :     0.018355
 44 H s       :     0.819586  s :     0.819586
      pz      :     0.022603  p :     0.055706
      px      :     0.012331
      py      :     0.020772
 45 C s       :     2.794225  s :     2.794225
      pz      :     1.010623  p :     3.026239
      px      :     1.011988
      py      :     1.003628
      dz2     :     0.072133  d :     0.397197
      dxz     :     0.063348
      dyz     :     0.101965
      dx2y2   :     0.073461
      dxy     :     0.086290
      f0      :     0.004375  f :     0.038689
      f+1     :     0.004406
      f-1     :     0.007550
      f+2     :     0.005102
      f-2     :     0.005246
      f+3     :     0.005048
      f-3     :     0.006964
 46 C s       :     2.790371  s :     2.790371
      pz      :     1.007254  p :     3.024708
      px      :     1.012795
      py      :     1.004659
      dz2     :     0.106175  d :     0.390955
      dxz     :     0.033597
      dyz     :     0.066853
      dx2y2   :     0.098650
      dxy     :     0.085680
      f0      :     0.004939  f :     0.038448
      f+1     :     0.003026
      f-1     :     0.003952
      f+2     :     0.007674
      f-2     :     0.005964
      f+3     :     0.006526
      f-3     :     0.006366
 47 C s       :     2.789687  s :     2.789687
      pz      :     1.015115  p :     3.030030
      px      :     1.013032
      py      :     1.001883
      dz2     :     0.048771  d :     0.383837
      dxz     :     0.082837
      dyz     :     0.101900
      dx2y2   :     0.068362
      dxy     :     0.081967
      f0      :     0.004523  f :     0.038767
      f+1     :     0.006505
      f-1     :     0.005016
      f+2     :     0.005428
      f-2     :     0.004959
      f+3     :     0.006665
      f-3     :     0.005672
 48 C s       :     2.782564  s :     2.782564
      pz      :     1.009636  p :     3.028433
      px      :     1.017363
      py      :     1.001434
      dz2     :     0.087652  d :     0.394983
      dxz     :     0.037594
      dyz     :     0.084263
      dx2y2   :     0.107546
      dxy     :     0.077928
      f0      :     0.004221  f :     0.039103
      f+1     :     0.002542
      f-1     :     0.006489
      f+2     :     0.006911
      f-2     :     0.005792
      f+3     :     0.007429
      f-3     :     0.005718
 49 C s       :     2.794383  s :     2.794383
      pz      :     1.013610  p :     3.030447
      px      :     1.013298
      py      :     1.003539
      dz2     :     0.077987  d :     0.379222
      dxz     :     0.065482
      dyz     :     0.073898
      dx2y2   :     0.067466
      dxy     :     0.094390
      f0      :     0.004389  f :     0.038271
      f+1     :     0.005553
      f-1     :     0.004477
      f+2     :     0.004912
      f-2     :     0.006223
      f+3     :     0.004983
      f-3     :     0.007735
 50 H s       :     0.820336  s :     0.820336
      pz      :     0.027536  p :     0.054607
      px      :     0.011203
      py      :     0.015868
 51 H s       :     0.825784  s :     0.825784
      pz      :     0.014303  p :     0.052032
      px      :     0.023142
      py      :     0.014587
 52 H s       :     0.820592  s :     0.820592
      pz      :     0.012710  p :     0.056605
      px      :     0.030323
      py      :     0.013572
 53 H s       :     0.821297  s :     0.821297
      pz      :     0.032742  p :     0.054031
      px      :     0.011059
      py      :     0.010229
 54 H s       :     0.821043  s :     0.821043
      pz      :     0.020048  p :     0.057184
      px      :     0.012317
      py      :     0.024819
 55 H s       :     0.821415  s :     0.821415
      pz      :     0.021501  p :     0.055034
      px      :     0.019864
      py      :     0.013669
 56 H s       :     0.825267  s :     0.825267
      pz      :     0.029705  p :     0.054648
      px      :     0.011715
      py      :     0.013228
 57 H s       :     0.821784  s :     0.821784
      pz      :     0.016777  p :     0.063614
      px      :     0.033055
      py      :     0.013782
 58 H s       :     0.820743  s :     0.820743
      pz      :     0.030582  p :     0.057498
      px      :     0.012815
      py      :     0.014101
 59 H s       :     0.812909  s :     0.812909
      pz      :     0.013589  p :     0.051218
      px      :     0.020411
      py      :     0.017217
 60 C s       :     2.762365  s :     2.762365
      pz      :     0.999476  p :     3.013834
      px      :     1.004224
      py      :     1.010134
      dz2     :     0.066412  d :     0.442032
      dxz     :     0.079541
      dyz     :     0.070831
      dx2y2   :     0.098680
      dxy     :     0.126568
      f0      :     0.005703  f :     0.045706
      f+1     :     0.004178
      f-1     :     0.004366
      f+2     :     0.005359
      f-2     :     0.005826
      f+3     :     0.011565
      f-3     :     0.008709
 61 C s       :     2.777869  s :     2.777869
      pz      :     1.003603  p :     3.019289
      px      :     1.001640
      py      :     1.014047
      dz2     :     0.072110  d :     0.403252
      dxz     :     0.073235
      dyz     :     0.067075
      dx2y2   :     0.088981
      dxy     :     0.101850
      f0      :     0.005799  f :     0.043628
      f+1     :     0.002663
      f-1     :     0.004300
      f+2     :     0.005895
      f-2     :     0.005976
      f+3     :     0.011532
      f-3     :     0.007465
 62 C s       :     2.768343  s :     2.768343
      pz      :     1.002782  p :     3.013494
      px      :     1.005401
      py      :     1.005312
      dz2     :     0.065497  d :     0.426048
      dxz     :     0.082224
      dyz     :     0.075073
      dx2y2   :     0.112933
      dxy     :     0.090321
      f0      :     0.003635  f :     0.044606
      f+1     :     0.007691
      f-1     :     0.004546
      f+2     :     0.006050
      f-2     :     0.004236
      f+3     :     0.009127
      f-3     :     0.009322
 63 C s       :     2.765358  s :     2.765358
      pz      :     1.003301  p :     3.021494
      px      :     1.009836
      py      :     1.008357
      dz2     :     0.109709  d :     0.417722
      dxz     :     0.036468
      dyz     :     0.068997
      dx2y2   :     0.114973
      dxy     :     0.087575
      f0      :     0.005734  f :     0.043765
      f+1     :     0.002342
      f-1     :     0.004871
      f+2     :     0.006785
      f-2     :     0.007235
      f+3     :     0.007583
      f-3     :     0.009215
 64 C s       :     2.763305  s :     2.763305
      pz      :     1.016085  p :     3.022753
      px      :     1.012243
      py      :     0.994426
      dz2     :     0.043466  d :     0.415583
      dxz     :     0.082859
      dyz     :     0.095248
      dx2y2   :     0.098805
      dxy     :     0.095205
      f0      :     0.003495  f :     0.043087
      f+1     :     0.004453
      f-1     :     0.005037
      f+2     :     0.005771
      f-2     :     0.004510
      f+3     :     0.008106
      f-3     :     0.011716
 65 H s       :     0.819769  s :     0.819769
      pz      :     0.018993  p :     0.054300
      px      :     0.016456
      py      :     0.018852
 66 H s       :     0.808706  s :     0.808706
      pz      :     0.029104  p :     0.052923
      px      :     0.013028
      py      :     0.010791
 67 H s       :     0.819280  s :     0.819280
      pz      :     0.018350  p :     0.049847
      px      :     0.016791
      py      :     0.014705
 68 H s       :     0.819190  s :     0.819190
      pz      :     0.031729  p :     0.055015
      px      :     0.012139
      py      :     0.011148
 69 H s       :     0.818986  s :     0.818986
      pz      :     0.021276  p :     0.061256
      px      :     0.013534
      py      :     0.026446
 70 H s       :     0.819631  s :     0.819631
      pz      :     0.025699  p :     0.049980
      px      :     0.013406
      py      :     0.010875
 71 H s       :     0.821423  s :     0.821423
      pz      :     0.031810  p :     0.054206
      px      :     0.011016
      py      :     0.011380
 72 H s       :     0.821649  s :     0.821649
      pz      :     0.016741  p :     0.063579
      px      :     0.032185
      py      :     0.014652
 73 H s       :     0.819671  s :     0.819671
      pz      :     0.026642  p :     0.063521
      px      :     0.014216
      py      :     0.022664
 74 H s       :     0.821634  s :     0.821634
      pz      :     0.024866  p :     0.054515
      px      :     0.015378
      py      :     0.014270
 75 C s       :     2.776269  s :     2.776269
      pz      :     1.017843  p :     3.033848
      px      :     1.013657
      py      :     1.002348
      dz2     :     0.077331  d :     0.390388
      dxz     :     0.094772
      dyz     :     0.062313
      dx2y2   :     0.063927
      dxy     :     0.092045
      f0      :     0.004405  f :     0.040128
      f+1     :     0.005655
      f-1     :     0.006953
      f+2     :     0.007381
      f-2     :     0.004986
      f+3     :     0.006625
      f-3     :     0.004122
 76 C s       :     2.783878  s :     2.783878
      pz      :     1.011288  p :     3.023341
      px      :     1.003826
      py      :     1.008228
      dz2     :     0.075146  d :     0.399364
      dxz     :     0.047616
      dyz     :     0.112444
      dx2y2   :     0.108221
      dxy     :     0.055936
      f0      :     0.005334  f :     0.040823
      f+1     :     0.004784
      f-1     :     0.007056
      f+2     :     0.005993
      f-2     :     0.005264
      f+3     :     0.007438
      f-3     :     0.004954
 77 C s       :     2.780923  s :     2.780923
      pz      :     1.012446  p :     3.034115
      px      :     1.009815
      py      :     1.011853
      dz2     :     0.093430  d :     0.378415
      dxz     :     0.052438
      dyz     :     0.056154
      dx2y2   :     0.069434
      dxy     :     0.106959
      f0      :     0.004304  f :     0.037879
      f+1     :     0.005539
      f-1     :     0.003951
      f+2     :     0.007322
      f-2     :     0.004625
      f+3     :     0.004834
      f-3     :     0.007304
 78 C s       :     2.801011  s :     2.801011
      pz      :     1.011559  p :     3.034147
      px      :     1.011728
      py      :     1.010860
      dz2     :     0.054295  d :     0.359247
      dxz     :     0.084230
      dyz     :     0.084376
      dx2y2   :     0.093921
      dxy     :     0.042425
      f0      :     0.007004  f :     0.035101
      f+1     :     0.003308
      f-1     :     0.004478
      f+2     :     0.005612
      f-2     :     0.005249
      f+3     :     0.004697
      f-3     :     0.004753
 79 C s       :     2.780636  s :     2.780636
      pz      :     1.019102  p :     3.034982
      px      :     1.013806
      py      :     1.002073
      dz2     :     0.077536  d :     0.379037
      dxz     :     0.050811
      dyz     :     0.082114
      dx2y2   :     0.089853
      dxy     :     0.078724
      f0      :     0.002937  f :     0.038685
      f+1     :     0.005974
      f-1     :     0.006044
      f+2     :     0.003873
      f-2     :     0.008018
      f+3     :     0.004554
      f-3     :     0.007284
 80 H s       :     0.818723  s :     0.818723
      pz      :     0.026105  p :     0.064389
      px      :     0.023517
      py      :     0.014768
 81 H s       :     0.824789  s :     0.824789
      pz      :     0.012273  p :     0.059440
      px      :     0.019102
      py      :     0.028065
 82 H s       :     0.820810  s :     0.820810
      pz      :     0.023765  p :     0.054900
      px      :     0.011445
      py      :     0.019690
 83 H s       :     0.816794  s :     0.816794
      pz      :     0.011749  p :     0.053976
      px      :     0.030639
      py      :     0.011588
 84 H s       :     0.820789  s :     0.820789
      pz      :     0.033111  p :     0.062562
      px      :     0.015848
      py      :     0.013603
 85 H s       :     0.823644  s :     0.823644
      pz      :     0.014672  p :     0.063135
      px      :     0.025996
      py      :     0.022467
 86 H s       :     0.826606  s :     0.826606
      pz      :     0.018165  p :     0.059174
      px      :     0.028682
      py      :     0.012327
 87 H s       :     0.826013  s :     0.826013
      pz      :     0.017139  p :     0.057511
      px      :     0.011812
      py      :     0.028561
 88 H s       :     0.826130  s :     0.826130
      pz      :     0.013945  p :     0.063494
      px      :     0.033918
      py      :     0.015631
 89 H s       :     0.814360  s :     0.814360
      pz      :     0.028550  p :     0.063131
      px      :     0.018618
      py      :     0.015963


                      *****************************
                      * 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      6.1532     6.0000    -0.1532     3.8829     3.8829     0.0000
  1 C      6.1888     6.0000    -0.1888     3.8454     3.8454    -0.0000
  2 C      6.1564     6.0000    -0.1564     3.8752     3.8752    -0.0000
  3 C      6.1612     6.0000    -0.1612     3.8978     3.8978    -0.0000
  4 C      6.1446     6.0000    -0.1446     3.9125     3.9125    -0.0000
  5 H      0.9146     1.0000     0.0854     0.9779     0.9779    -0.0000
  6 H      0.9242     1.0000     0.0758     0.9798     0.9798    -0.0000
  7 H      0.9266     1.0000     0.0734     0.9772     0.9772    -0.0000
  8 H      0.9267     1.0000     0.0733     0.9757     0.9757     0.0000
  9 H      0.9220     1.0000     0.0780     0.9791     0.9791    -0.0000
 10 H      0.9131     1.0000     0.0869     0.9772     0.9772    -0.0000
 11 H      0.9209     1.0000     0.0791     0.9789     0.9789     0.0000
 12 H      0.9116     1.0000     0.0884     0.9757     0.9757     0.0000
 13 H      0.9130     1.0000     0.0870     0.9780     0.9780    -0.0000
 14 H      0.9224     1.0000     0.0776     0.9815     0.9815    -0.0000
 15 C      6.2230     6.0000    -0.2230     3.9035     3.9035    -0.0000
 16 C      6.1376     6.0000    -0.1376     3.8913     3.8913    -0.0000
 17 C      6.1717     6.0000    -0.1717     3.9166     3.9166    -0.0000
 18 C      6.1397     6.0000    -0.1397     3.8993     3.8993    -0.0000
 19 C      6.1400     6.0000    -0.1400     3.8615     3.8615    -0.0000
 20 H      0.9254     1.0000     0.0746     0.9753     0.9753    -0.0000
 21 H      0.9093     1.0000     0.0907     0.9753     0.9753    -0.0000
 22 H      0.9191     1.0000     0.0809     0.9774     0.9774     0.0000
 23 H      0.9064     1.0000     0.0936     0.9788     0.9788    -0.0000
 24 H      0.9164     1.0000     0.0836     0.9781     0.9781    -0.0000
 25 H      0.9137     1.0000     0.0863     0.9737     0.9737     0.0000
 26 H      0.9164     1.0000     0.0836     0.9796     0.9796    -0.0000
 27 H      0.9273     1.0000     0.0727     0.9924     0.9924    -0.0000
 28 H      0.9307     1.0000     0.0693     0.9773     0.9773    -0.0000
 29 H      0.9308     1.0000     0.0692     0.9880     0.9880    -0.0000
 30 C      6.1497     6.0000    -0.1497     3.8893     3.8893     0.0000
 31 C      6.1811     6.0000    -0.1811     3.8774     3.8774     0.0000
 32 C      6.1792     6.0000    -0.1792     3.8961     3.8961    -0.0000
 33 C      6.1432     6.0000    -0.1432     3.8905     3.8905     0.0000
 34 C      6.1596     6.0000    -0.1596     3.9044     3.9044     0.0000
 35 H      0.9114     1.0000     0.0886     0.9739     0.9739     0.0000
 36 H      0.9297     1.0000     0.0703     0.9822     0.9822    -0.0000
 37 H      0.9081     1.0000     0.0919     0.9691     0.9691     0.0000
 38 H      0.9282     1.0000     0.0718     0.9725     0.9725    -0.0000
 39 H      0.9179     1.0000     0.0821     0.9773     0.9773    -0.0000
 40 H      0.9139     1.0000     0.0861     0.9750     0.9750    -0.0000
 41 H      0.9298     1.0000     0.0702     0.9774     0.9774    -0.0000
 42 H      0.9126     1.0000     0.0874     0.9772     0.9772     0.0000
 43 H      0.9184     1.0000     0.0816     0.9826     0.9826     0.0000
 44 H      0.9174     1.0000     0.0826     0.9764     0.9764     0.0000
 45 C      6.2207     6.0000    -0.2207     3.8873     3.8873    -0.0000
 46 C      6.1441     6.0000    -0.1441     3.8808     3.8808    -0.0000
 47 C      6.1763     6.0000    -0.1763     3.8965     3.8965     0.0000
 48 C      6.1772     6.0000    -0.1772     3.8937     3.8937     0.0000
 49 C      6.1127     6.0000    -0.1127     3.8487     3.8487    -0.0000
 50 H      0.9148     1.0000     0.0852     0.9678     0.9678     0.0000
 51 H      0.9173     1.0000     0.0827     0.9729     0.9729    -0.0000
 52 H      0.9152     1.0000     0.0848     0.9776     0.9776    -0.0000
 53 H      0.9094     1.0000     0.0906     0.9733     0.9733    -0.0000
 54 H      0.9036     1.0000     0.0964     0.9738     0.9738     0.0000
 55 H      0.9232     1.0000     0.0768     0.9755     0.9755     0.0000
 56 H      0.9225     1.0000     0.0775     0.9757     0.9757    -0.0000
 57 H      0.9167     1.0000     0.0833     0.9707     0.9707     0.0000
 58 H      0.9037     1.0000     0.0963     0.9759     0.9759     0.0000
 59 H      0.9492     1.0000     0.0508     1.0049     1.0049    -0.0000
 60 C      6.1620     6.0000    -0.1620     3.9075     3.9075     0.0000
 61 C      6.1780     6.0000    -0.1780     3.9225     3.9225    -0.0000
 62 C      6.1374     6.0000    -0.1374     3.8631     3.8631    -0.0000
 63 C      6.1664     6.0000    -0.1664     3.9064     3.9064    -0.0000
 64 C      6.1633     6.0000    -0.1633     3.8981     3.8981    -0.0000
 65 H      0.9126     1.0000     0.0874     0.9741     0.9741     0.0000
 66 H      0.9091     1.0000     0.0909     0.9676     0.9676     0.0000
 67 H      0.9152     1.0000     0.0848     0.9753     0.9753     0.0000
 68 H      0.9151     1.0000     0.0849     0.9758     0.9758     0.0000
 69 H      0.9231     1.0000     0.0769     0.9807     0.9807    -0.0000
 70 H      0.9267     1.0000     0.0733     0.9752     0.9752    -0.0000
 71 H      0.9355     1.0000     0.0645     0.9609     0.9609     0.0000
 72 H      0.9081     1.0000     0.0919     0.9797     0.9797    -0.0000
 73 H      0.9243     1.0000     0.0757     0.9821     0.9821    -0.0000
 74 H      0.9157     1.0000     0.0843     0.9735     0.9735    -0.0000
 75 C      6.1657     6.0000    -0.1657     3.8892     3.8892    -0.0000
 76 C      6.1707     6.0000    -0.1707     3.8927     3.8927     0.0000
 77 C      6.1408     6.0000    -0.1408     3.8826     3.8826    -0.0000
 78 C      6.2067     6.0000    -0.2067     3.8784     3.8784    -0.0000
 79 C      6.1242     6.0000    -0.1242     3.8658     3.8658    -0.0000
 80 H      0.9286     1.0000     0.0714     0.9776     0.9776    -0.0000
 81 H      0.9104     1.0000     0.0896     0.9751     0.9751    -0.0000
 82 H      0.9122     1.0000     0.0878     0.9751     0.9751     0.0000
 83 H      0.9206     1.0000     0.0794     0.9743     0.9743     0.0000
 84 H      0.9199     1.0000     0.0801     0.9780     0.9780     0.0000
 85 H      0.9154     1.0000     0.0846     0.9776     0.9776     0.0000
 86 H      0.9188     1.0000     0.0812     0.9703     0.9703    -0.0000
 87 H      0.9048     1.0000     0.0952     0.9748     0.9748    -0.0000
 88 H      0.9278     1.0000     0.0722     0.9861     0.9861    -0.0000
 89 H      0.9277     1.0000     0.0723     0.9790     0.9790    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9506 B(  0-C ,  4-C ) :   0.9767 B(  0-C ,  5-H ) :   0.9972 
B(  0-C ,  6-H ) :   0.9919 B(  1-C ,  2-C ) :   0.9467 B(  1-C ,  7-H ) :   0.9982 
B(  1-C ,  8-H ) :   0.9973 B(  2-C ,  3-C ) :   0.9680 B(  2-C ,  9-H ) :   1.0026 
B(  2-C , 10-H ) :   0.9906 B(  3-C ,  4-C ) :   0.9780 B(  3-C , 11-H ) :   0.9956 
B(  3-C , 12-H ) :   0.9869 B(  4-C , 13-H ) :   0.9921 B(  4-C , 14-H ) :   0.9927 
B( 15-C , 16-C ) :   0.9630 B( 15-C , 19-C ) :   0.9728 B( 15-C , 20-H ) :   0.9953 
B( 15-C , 21-H ) :   0.9940 B( 16-C , 17-C ) :   0.9756 B( 16-C , 22-H ) :   0.9930 
B( 16-C , 23-H ) :   0.9941 B( 17-C , 18-C ) :   0.9702 B( 17-C , 24-H ) :   0.9975 
B( 17-C , 25-H ) :   0.9935 B( 18-C , 19-C ) :   0.9596 B( 18-C , 26-H ) :   0.9960 
B( 18-C , 27-H ) :   0.9999 B( 19-C , 28-H ) :   0.9914 B( 19-C , 29-H ) :   0.9801 
B( 30-C , 31-C ) :   0.9640 B( 30-C , 34-C ) :   0.9667 B( 30-C , 35-H ) :   0.9969 
B( 30-C , 36-H ) :   0.9938 B( 31-C , 32-C ) :   0.9648 B( 31-C , 37-H ) :   0.9910 
B( 31-C , 38-H ) :   0.9984 B( 32-C , 33-C ) :   0.9719 B( 32-C , 39-H ) :   0.9914 
B( 32-C , 40-H ) :   0.9951 B( 33-C , 34-C ) :   0.9684 B( 33-C , 41-H ) :   0.9965 
B( 33-C , 42-H ) :   0.9893 B( 34-C , 43-H ) :   0.9963 B( 34-C , 44-H ) :   0.9909 
B( 45-C , 46-C ) :   0.9589 B( 45-C , 49-C ) :   0.9583 B( 45-C , 50-H ) :   0.9972 
B( 45-C , 51-H ) :   0.9895 B( 46-C , 47-C ) :   0.9762 B( 46-C , 52-H ) :   0.9891 
B( 46-C , 53-H ) :   0.9948 B( 47-C , 48-C ) :   0.9637 B( 47-C , 54-H ) :   0.9852 
B( 47-C , 55-H ) :   0.9969 B( 48-C , 49-C ) :   0.9706 B( 48-C , 56-H ) :   0.9946 
B( 48-C , 57-H ) :   0.9956 B( 49-C , 58-H ) :   0.9820 B( 49-C , 59-H ) :   0.9907 
B( 60-C , 61-C ) :   0.9835 B( 60-C , 64-C ) :   0.9663 B( 60-C , 65-H ) :   0.9817 
B( 60-C , 66-H ) :   0.9979 B( 61-C , 62-C ) :   0.9741 B( 61-C , 67-H ) :   0.9883 
B( 61-C , 68-H ) :   0.9848 B( 62-C , 63-C ) :   0.9615 B( 62-C , 69-H ) :   0.9898 
B( 62-C , 70-H ) :   0.9859 B( 63-C , 64-C ) :   0.9814 B( 63-C , 71-H ) :   0.9953 
B( 63-C , 72-H ) :   0.9874 B( 64-C , 73-H ) :   0.9974 B( 64-C , 74-H ) :   0.9798 
B( 75-C , 76-C ) :   0.9657 B( 75-C , 79-C ) :   0.9625 B( 75-C , 80-H ) :   1.0036 
B( 75-C , 81-H ) :   0.9843 B( 76-C , 77-C ) :   0.9771 B( 76-C , 82-H ) :   0.9849 
B( 76-C , 83-H ) :   0.9956 B( 77-C , 78-C ) :   0.9565 B( 77-C , 84-H ) :   0.9888 
B( 77-C , 85-H ) :   0.9917 B( 78-C , 79-C ) :   0.9635 B( 78-C , 86-H ) :   0.9893 
B( 78-C , 87-H ) :   0.9894 B( 79-C , 88-H ) :   0.9849 B( 79-C , 89-H ) :   0.9996 


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

Total SCF time: 0 days 0 hours 3 min 46 sec 

Total time                  ....     226.901 sec
Sum of individual times     ....     222.914 sec  ( 98.2%)

Fock matrix formation       ....     209.047 sec  ( 92.1%)
  Split-RI-J                ....      19.430 sec  (  9.3% of F)
  Chain of spheres X        ....     188.541 sec  ( 90.2% of F)
Diagonalization             ....       2.161 sec  (  1.0%)
Density matrix formation    ....       0.344 sec  (  0.2%)
Population analysis         ....       0.570 sec  (  0.3%)
Initial guess               ....       1.881 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.681 sec  (  0.7%)
SOSCF solution              ....       2.151 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 283.3 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 (    0.145 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.074 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 (    1.901 sec)
  Aux angular momentum 1               ... done (    3.153 sec)
  Aux angular momentum 2               ... done (    3.363 sec)
  Aux angular momentum 3               ... done (    2.287 sec)
  Aux angular momentum 4               ... done (    0.912 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.937 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 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     0.886 sec

IA-Transformation
Memory available                       ... 4225 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     7.118 sec

  Phase 2 completed in     8.614 sec
RI-Integral transformation completed in    20.561 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 =  1222.283 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.060089779 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                  ...    24201
Total number of batches                      ...      421
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4111.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6453e-01 (   8.4 sec)
     CP-SCF ITERATION   1:   3.5132e-02 (   8.5 sec)
     CP-SCF ITERATION   2:   7.8935e-03 (   8.7 sec)
     CP-SCF ITERATION   3:   1.5562e-03 (   8.7 sec)
     CP-SCF ITERATION   4:   4.8744e-04 (   8.7 sec)
     CP-SCF ITERATION   5:   9.3347e-05 (   8.7 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                  ...   405919
Total number of batches                      ...     6392
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4510
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 :   -0.160632
   1 C :   -0.196073
   2 C :   -0.164462
   3 C :   -0.168658
   4 C :   -0.151958
   5 H :    0.089096
   6 H :    0.079605
   7 H :    0.077133
   8 H :    0.077101
   9 H :    0.081675
  10 H :    0.090603
  11 H :    0.082918
  12 H :    0.092075
  13 H :    0.090818
  14 H :    0.081444
  15 C :   -0.230785
  16 C :   -0.144741
  17 C :   -0.180040
  18 C :   -0.148031
  19 C :   -0.147092
  20 H :    0.078532
  21 H :    0.094125
  22 H :    0.084614
  23 H :    0.097589
  24 H :    0.087438
  25 H :    0.090252
  26 H :    0.087552
  27 H :    0.076906
  28 H :    0.073471
  29 H :    0.073115
  30 C :   -0.156972
  31 C :   -0.189051
  32 C :   -0.186676
  33 C :   -0.150839
  34 C :   -0.167331
  35 H :    0.092558
  36 H :    0.073953
  37 H :    0.095545
  38 H :    0.075796
  39 H :    0.085950
  40 H :    0.089876
  41 H :    0.073847
  42 H :    0.091446
  43 H :    0.085300
  44 H :    0.086459
  45 C :   -0.228054
  46 C :   -0.151788
  47 C :   -0.183526
  48 C :   -0.184776
  49 C :   -0.119903
  50 H :    0.088980
  51 H :    0.086309
  52 H :    0.088475
  53 H :    0.094360
  54 H :    0.099986
  55 H :    0.080583
  56 H :    0.081171
  57 H :    0.087133
  58 H :    0.100146
  59 H :    0.054450
  60 C :   -0.170161
  61 C :   -0.186044
  62 C :   -0.145926
  63 C :   -0.174904
  64 C :   -0.171070
  65 H :    0.091687
  66 H :    0.095029
  67 H :    0.088692
  68 H :    0.088890
  69 H :    0.081145
  70 H :    0.077452
  71 H :    0.068376
  72 H :    0.096200
  73 H :    0.079853
  74 H :    0.088157
  75 C :   -0.173473
  76 C :   -0.178212
  77 C :   -0.148581
  78 C :   -0.214195
  79 C :   -0.131340
  80 H :    0.075362
  81 H :    0.093257
  82 H :    0.091558
  83 H :    0.083206
  84 H :    0.083940
  85 H :    0.088330
  86 H :    0.084738
  87 H :    0.099166
  88 H :    0.075679
  89 H :    0.076190
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238949
   1 C :   -0.254077
   2 C :   -0.238428
   3 C :   -0.234729
   4 C :   -0.245989
   5 H :    0.128322
   6 H :    0.127319
   7 H :    0.102049
   8 H :    0.124792
   9 H :    0.116052
  10 H :    0.120474
  11 H :    0.129257
  12 H :    0.123728
  13 H :    0.116045
  14 H :    0.122353
  15 C :   -0.232973
  16 C :   -0.241091
  17 C :   -0.245425
  18 C :   -0.246057
  19 C :   -0.241616
  20 H :    0.122271
  21 H :    0.110649
  22 H :    0.127770
  23 H :    0.106360
  24 H :    0.120239
  25 H :    0.126322
  26 H :    0.125503
  27 H :    0.122806
  28 H :    0.133104
  29 H :    0.118268
  30 C :   -0.256431
  31 C :   -0.258671
  32 C :   -0.233466
  33 C :   -0.235341
  34 C :   -0.228267
  35 H :    0.123910
  36 H :    0.127648
  37 H :    0.117330
  38 H :    0.127923
  39 H :    0.122436
  40 H :    0.120049
  41 H :    0.115833
  42 H :    0.116518
  43 H :    0.113423
  44 H :    0.126396
  45 C :   -0.260029
  46 C :   -0.247922
  47 C :   -0.245911
  48 C :   -0.248442
  49 C :   -0.245896
  50 H :    0.126754
  51 H :    0.123951
  52 H :    0.124584
  53 H :    0.126454
  54 H :    0.123606
  55 H :    0.125264
  56 H :    0.121833
  57 H :    0.116313
  58 H :    0.123651
  59 H :    0.137586
  60 C :   -0.266946
  61 C :   -0.247797
  62 C :   -0.255901
  63 C :   -0.251667
  64 C :   -0.248144
  65 H :    0.127685
  66 H :    0.139907
  67 H :    0.132550
  68 H :    0.127545
  69 H :    0.121426
  70 H :    0.132048
  71 H :    0.125889
  72 H :    0.116558
  73 H :    0.118482
  74 H :    0.125571
  75 C :   -0.243939
  76 C :   -0.250901
  77 C :   -0.234635
  78 C :   -0.233658
  79 C :   -0.236605
  80 H :    0.118491
  81 H :    0.117574
  82 H :    0.126077
  83 H :    0.130897
  84 H :    0.118405
  85 H :    0.114991
  86 H :    0.115957
  87 H :    0.118422
  88 H :    0.112163
  89 H :    0.124121

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778960  s :     2.778960
      pz      :     0.998084  p :     2.995617
      px      :     1.009167
      py      :     0.988366
      dz2     :     0.079402  d :     0.417377
      dxz     :     0.067053
      dyz     :     0.105467
      dx2y2   :     0.094096
      dxy     :     0.071359
      f0      :     0.007903  f :     0.046995
      f+1     :     0.005283
      f-1     :     0.008458
      f+2     :     0.004904
      f-2     :     0.008418
      f+3     :     0.007112
      f-3     :     0.004917
  1 C s       :     2.764473  s :     2.764473
      pz      :     0.997791  p :     3.006272
      px      :     1.012299
      py      :     0.996182
      dz2     :     0.113876  d :     0.434849
      dxz     :     0.068326
      dyz     :     0.101127
      dx2y2   :     0.039848
      dxy     :     0.111671
      f0      :     0.008078  f :     0.048482
      f+1     :     0.008351
      f-1     :     0.008199
      f+2     :     0.009003
      f-2     :     0.006450
      f+3     :     0.002860
      f-3     :     0.005541
  2 C s       :     2.773965  s :     2.773965
      pz      :     0.992051  p :     3.003455
      px      :     1.026080
      py      :     0.985324
      dz2     :     0.077521  d :     0.415961
      dxz     :     0.089394
      dyz     :     0.095667
      dx2y2   :     0.081498
      dxy     :     0.071881
      f0      :     0.006956  f :     0.045047
      f+1     :     0.004501
      f-1     :     0.009484
      f+2     :     0.006879
      f-2     :     0.005352
      f+3     :     0.006299
      f-3     :     0.005576
  3 C s       :     2.782899  s :     2.782899
      pz      :     0.998609  p :     2.997104
      px      :     1.009736
      py      :     0.988759
      dz2     :     0.093166  d :     0.409241
      dxz     :     0.082572
      dyz     :     0.101080
      dx2y2   :     0.058118
      dxy     :     0.074305
      f0      :     0.007111  f :     0.045485
      f+1     :     0.007071
      f-1     :     0.010399
      f+2     :     0.005872
      f-2     :     0.005586
      f+3     :     0.004929
      f-3     :     0.004517
  4 C s       :     2.756525  s :     2.756525
      pz      :     0.999847  p :     3.013314
      px      :     1.023170
      py      :     0.990297
      dz2     :     0.094985  d :     0.428590
      dxz     :     0.084675
      dyz     :     0.104702
      dx2y2   :     0.065352
      dxy     :     0.078876
      f0      :     0.009052  f :     0.047560
      f+1     :     0.005845
      f-1     :     0.010194
      f+2     :     0.006211
      f-2     :     0.005535
      f+3     :     0.005069
      f-3     :     0.005654
  5 H s       :     0.804666  s :     0.804666
      pz      :     0.015882  p :     0.067012
      px      :     0.036440
      py      :     0.014691
  6 H s       :     0.813396  s :     0.813396
      pz      :     0.023213  p :     0.059285
      px      :     0.019711
      py      :     0.016361
  7 H s       :     0.820479  s :     0.820479
      pz      :     0.019224  p :     0.077472
      px      :     0.029165
      py      :     0.029083
  8 H s       :     0.815884  s :     0.815884
      pz      :     0.012609  p :     0.059324
      px      :     0.029336
      py      :     0.017379
  9 H s       :     0.813593  s :     0.813593
      pz      :     0.019032  p :     0.070355
      px      :     0.033030
      py      :     0.018292
 10 H s       :     0.815729  s :     0.815729
      pz      :     0.027431  p :     0.063797
      px      :     0.023135
      py      :     0.013231
 11 H s       :     0.806775  s :     0.806775
      pz      :     0.015489  p :     0.063968
      px      :     0.032965
      py      :     0.015513
 12 H s       :     0.815172  s :     0.815172
      pz      :     0.015818  p :     0.061101
      px      :     0.024259
      py      :     0.021024
 13 H s       :     0.810690  s :     0.810690
      pz      :     0.021053  p :     0.073265
      px      :     0.034206
      py      :     0.018006
 14 H s       :     0.810075  s :     0.810075
      pz      :     0.017411  p :     0.067572
      px      :     0.025027
      py      :     0.025134
 15 C s       :     2.798094  s :     2.798094
      pz      :     0.988124  p :     2.992498
      px      :     0.999065
      py      :     1.005309
      dz2     :     0.094955  d :     0.400868
      dxz     :     0.088022
      dyz     :     0.081450
      dx2y2   :     0.084168
      dxy     :     0.052273
      f0      :     0.006425  f :     0.041513
      f+1     :     0.006390
      f-1     :     0.009134
      f+2     :     0.006605
      f-2     :     0.004944
      f+3     :     0.005237
      f-3     :     0.002778
 16 C s       :     2.759663  s :     2.759663
      pz      :     0.989815  p :     3.014387
      px      :     1.022896
      py      :     1.001675
      dz2     :     0.089178  d :     0.420632
      dxz     :     0.074189
      dyz     :     0.102478
      dx2y2   :     0.092921
      dxy     :     0.061867
      f0      :     0.009110  f :     0.046410
      f+1     :     0.007338
      f-1     :     0.006227
      f+2     :     0.005742
      f-2     :     0.006365
      f+3     :     0.005708
      f-3     :     0.005920
 17 C s       :     2.769542  s :     2.769542
      pz      :     0.990320  p :     3.000371
      px      :     1.006746
      py      :     1.003305
      dz2     :     0.081408  d :     0.428652
      dxz     :     0.111274
      dyz     :     0.071408
      dx2y2   :     0.079351
      dxy     :     0.085211
      f0      :     0.008274  f :     0.046860
      f+1     :     0.006504
      f-1     :     0.006578
      f+2     :     0.006964
      f-2     :     0.006265
      f+3     :     0.007089
      f-3     :     0.005186
 18 C s       :     2.780338  s :     2.780338
      pz      :     0.993210  p :     2.998124
      px      :     0.999747
      py      :     1.005168
      dz2     :     0.116838  d :     0.422599
      dxz     :     0.089416
      dyz     :     0.073344
      dx2y2   :     0.092467
      dxy     :     0.050535
      f0      :     0.007611  f :     0.044996
      f+1     :     0.008043
      f-1     :     0.007860
      f+2     :     0.005984
      f-2     :     0.007981
      f+3     :     0.002251
      f-3     :     0.005266
 19 C s       :     2.797983  s :     2.797983
      pz      :     1.000139  p :     3.010931
      px      :     1.010934
      py      :     0.999858
      dz2     :     0.055700  d :     0.391018
      dxz     :     0.097787
      dyz     :     0.098810
      dx2y2   :     0.050660
      dxy     :     0.088060
      f0      :     0.007339  f :     0.041684
      f+1     :     0.006100
      f-1     :     0.005966
      f+2     :     0.004811
      f-2     :     0.006967
      f+3     :     0.004961
      f-3     :     0.005541
 20 H s       :     0.823191  s :     0.823191
      pz      :     0.014255  p :     0.054538
      px      :     0.029402
      py      :     0.010882
 21 H s       :     0.820222  s :     0.820222
      pz      :     0.014984  p :     0.069129
      px      :     0.018418
      py      :     0.035727
 22 H s       :     0.810355  s :     0.810355
      pz      :     0.018646  p :     0.061875
      px      :     0.015027
      py      :     0.028202
 23 H s       :     0.816075  s :     0.816075
      pz      :     0.020332  p :     0.077565
      px      :     0.038600
      py      :     0.018633
 24 H s       :     0.815143  s :     0.815143
      pz      :     0.025491  p :     0.064618
      px      :     0.025277
      py      :     0.013850
 25 H s       :     0.810934  s :     0.810934
      pz      :     0.015007  p :     0.062745
      px      :     0.017348
      py      :     0.030390
 26 H s       :     0.812693  s :     0.812693
      pz      :     0.012864  p :     0.061804
      px      :     0.033101
      py      :     0.015839
 27 H s       :     0.814100  s :     0.814100
      pz      :     0.013759  p :     0.063095
      px      :     0.013384
      py      :     0.035951
 28 H s       :     0.806200  s :     0.806200
      pz      :     0.017640  p :     0.060696
      px      :     0.020852
      py      :     0.022204
 29 H s       :     0.813714  s :     0.813714
      pz      :     0.024970  p :     0.068018
      px      :     0.023797
      py      :     0.019252
 30 C s       :     2.750993  s :     2.750993
      pz      :     0.994174  p :     3.003551
      px      :     1.011283
      py      :     0.998095
      dz2     :     0.095887  d :     0.450531
      dxz     :     0.116506
      dyz     :     0.076430
      dx2y2   :     0.104564
      dxy     :     0.057144
      f0      :     0.007693  f :     0.051356
      f+1     :     0.007438
      f-1     :     0.008554
      f+2     :     0.008542
      f-2     :     0.007207
      f+3     :     0.006465
      f-3     :     0.005456
 31 C s       :     2.760068  s :     2.760068
      pz      :     0.990303  p :     2.996296
      px      :     1.007252
      py      :     0.998741
      dz2     :     0.092011  d :     0.451819
      dxz     :     0.084920
      dyz     :     0.102319
      dx2y2   :     0.069931
      dxy     :     0.102638
      f0      :     0.005075  f :     0.050488
      f+1     :     0.008434
      f-1     :     0.008468
      f+2     :     0.007859
      f-2     :     0.006508
      f+3     :     0.008173
      f-3     :     0.005972
 32 C s       :     2.775999  s :     2.775999
      pz      :     0.999165  p :     2.998141
      px      :     1.000905
      py      :     0.998071
      dz2     :     0.083180  d :     0.414277
      dxz     :     0.088438
      dyz     :     0.085401
      dx2y2   :     0.081508
      dxy     :     0.075751
      f0      :     0.008561  f :     0.045048
      f+1     :     0.006506
      f-1     :     0.004356
      f+2     :     0.007540
      f-2     :     0.007392
      f+3     :     0.004084
      f-3     :     0.006608
 33 C s       :     2.764504  s :     2.764504
      pz      :     1.003215  p :     3.005765
      px      :     1.001369
      py      :     1.001182
      dz2     :     0.099834  d :     0.418906
      dxz     :     0.092231
      dyz     :     0.048769
      dx2y2   :     0.075611
      dxy     :     0.102461
      f0      :     0.005761  f :     0.046166
      f+1     :     0.007876
      f-1     :     0.005805
      f+2     :     0.005189
      f-2     :     0.007699
      f+3     :     0.008422
      f-3     :     0.005414
 34 C s       :     2.765805  s :     2.765805
      pz      :     0.992436  p :     2.999899
      px      :     1.008283
      py      :     0.999179
      dz2     :     0.085077  d :     0.416424
      dxz     :     0.056062
      dyz     :     0.112223
      dx2y2   :     0.084596
      dxy     :     0.078467
      f0      :     0.006410  f :     0.046140
      f+1     :     0.007641
      f-1     :     0.006578
      f+2     :     0.005707
      f-2     :     0.007011
      f+3     :     0.004500
      f-3     :     0.008293
 35 H s       :     0.809207  s :     0.809207
      pz      :     0.014333  p :     0.066882
      px      :     0.016971
      py      :     0.035578
 36 H s       :     0.807373  s :     0.807373
      pz      :     0.023585  p :     0.064980
      px      :     0.026810
      py      :     0.014585
 37 H s       :     0.815532  s :     0.815532
      pz      :     0.032332  p :     0.067138
      px      :     0.015174
      py      :     0.019632
 38 H s       :     0.811297  s :     0.811297
      pz      :     0.014379  p :     0.060781
      px      :     0.022891
      py      :     0.023510
 39 H s       :     0.815283  s :     0.815283
      pz      :     0.016581  p :     0.062280
      px      :     0.013885
      py      :     0.031815
 40 H s       :     0.813331  s :     0.813331
      pz      :     0.015990  p :     0.066620
      px      :     0.031673
      py      :     0.018957
 41 H s       :     0.815420  s :     0.815420
      pz      :     0.015875  p :     0.068748
      px      :     0.021405
      py      :     0.031468
 42 H s       :     0.815151  s :     0.815151
      pz      :     0.033316  p :     0.068331
      px      :     0.019777
      py      :     0.015238
 43 H s       :     0.815141  s :     0.815141
      pz      :     0.015986  p :     0.071435
      px      :     0.035515
      py      :     0.019934
 44 H s       :     0.812279  s :     0.812279
      pz      :     0.024843  p :     0.061326
      px      :     0.013693
      py      :     0.022790
 45 C s       :     2.792478  s :     2.792478
      pz      :     1.002427  p :     3.000334
      px      :     1.003513
      py      :     0.994394
      dz2     :     0.077244  d :     0.422752
      dxz     :     0.069188
      dyz     :     0.106501
      dx2y2   :     0.079045
      dxy     :     0.090773
      f0      :     0.005178  f :     0.044465
      f+1     :     0.005192
      f-1     :     0.008346
      f+2     :     0.006144
      f-2     :     0.006013
      f+3     :     0.005793
      f-3     :     0.007798
 46 C s       :     2.788635  s :     2.788635
      pz      :     0.999593  p :     2.998799
      px      :     1.004526
      py      :     0.994680
      dz2     :     0.110753  d :     0.416293
      dxz     :     0.039551
      dyz     :     0.071930
      dx2y2   :     0.103494
      dxy     :     0.090564
      f0      :     0.005944  f :     0.044196
      f+1     :     0.003745
      f-1     :     0.004730
      f+2     :     0.008381
      f-2     :     0.006714
      f+3     :     0.007338
      f-3     :     0.007344
 47 C s       :     2.787966  s :     2.787966
      pz      :     1.006747  p :     3.004004
      px      :     1.004063
      py      :     0.993194
      dz2     :     0.053904  d :     0.409453
      dxz     :     0.087985
      dyz     :     0.107013
      dx2y2   :     0.073216
      dxy     :     0.087336
      f0      :     0.005256  f :     0.044488
      f+1     :     0.007192
      f-1     :     0.005777
      f+2     :     0.006271
      f-2     :     0.006171
      f+3     :     0.007378
      f-3     :     0.006443
 48 C s       :     2.780765  s :     2.780765
      pz      :     1.001926  p :     3.002370
      px      :     1.009070
      py      :     0.991374
      dz2     :     0.092605  d :     0.420431
      dxz     :     0.043524
      dyz     :     0.089126
      dx2y2   :     0.112088
      dxy     :     0.083089
      f0      :     0.005079  f :     0.044876
      f+1     :     0.003251
      f-1     :     0.007389
      f+2     :     0.007627
      f-2     :     0.006585
      f+3     :     0.008408
      f-3     :     0.006537
 49 C s       :     2.792697  s :     2.792697
      pz      :     1.005455  p :     3.004134
      px      :     1.004315
      py      :     0.994364
      dz2     :     0.083060  d :     0.405066
      dxz     :     0.071242
      dyz     :     0.078757
      dx2y2   :     0.072953
      dxy     :     0.099054
      f0      :     0.005207  f :     0.043998
      f+1     :     0.006400
      f-1     :     0.005294
      f+2     :     0.005751
      f-2     :     0.007004
      f+3     :     0.005868
      f-3     :     0.008474
 50 H s       :     0.812940  s :     0.812940
      pz      :     0.030065  p :     0.060306
      px      :     0.012573
      py      :     0.017669
 51 H s       :     0.818412  s :     0.818412
      pz      :     0.015868  p :     0.057638
      px      :     0.025443
      py      :     0.016327
 52 H s       :     0.813231  s :     0.813231
      pz      :     0.014082  p :     0.062185
      px      :     0.033015
      py      :     0.015088
 53 H s       :     0.813965  s :     0.813965
      pz      :     0.035580  p :     0.059581
      px      :     0.012396
      py      :     0.011605
 54 H s       :     0.813782  s :     0.813782
      pz      :     0.021818  p :     0.062612
      px      :     0.013713
      py      :     0.027081
 55 H s       :     0.814034  s :     0.814034
      pz      :     0.023580  p :     0.060702
      px      :     0.021820
      py      :     0.015302
 56 H s       :     0.817877  s :     0.817877
      pz      :     0.032437  p :     0.060290
      px      :     0.013058
      py      :     0.014795
 57 H s       :     0.814390  s :     0.814390
      pz      :     0.018234  p :     0.069298
      px      :     0.035882
      py      :     0.015181
 58 H s       :     0.813380  s :     0.813380
      pz      :     0.033095  p :     0.062969
      px      :     0.014228
      py      :     0.015645
 59 H s       :     0.805608  s :     0.805608
      pz      :     0.015168  p :     0.056806
      px      :     0.022472
      py      :     0.019166
 60 C s       :     2.760593  s :     2.760593
      pz      :     0.992092  p :     2.987876
      px      :     0.995037
      py      :     1.000748
      dz2     :     0.072179  d :     0.466740
      dxz     :     0.084414
      dyz     :     0.076005
      dx2y2   :     0.103972
      dxy     :     0.130171
      f0      :     0.006538  f :     0.051737
      f+1     :     0.005073
      f-1     :     0.005163
      f+2     :     0.006205
      f-2     :     0.006564
      f+3     :     0.012443
      f-3     :     0.009749
 61 C s       :     2.776215  s :     2.776215
      pz      :     0.996526  p :     2.993477
      px      :     0.992666
      py      :     1.004284
      dz2     :     0.077703  d :     0.428632
      dxz     :     0.078186
      dyz     :     0.072133
      dx2y2   :     0.094399
      dxy     :     0.106212
      f0      :     0.006679  f :     0.049473
      f+1     :     0.003543
      f-1     :     0.005096
      f+2     :     0.006670
      f-2     :     0.006702
      f+3     :     0.012295
      f-3     :     0.008488
 62 C s       :     2.766575  s :     2.766575
      pz      :     0.995413  p :     2.987809
      px      :     0.995623
      py      :     0.996773
      dz2     :     0.070931  d :     0.450997
      dxz     :     0.087003
      dyz     :     0.080473
      dx2y2   :     0.117140
      dxy     :     0.095450
      f0      :     0.004458  f :     0.050520
      f+1     :     0.008507
      f-1     :     0.005318
      f+2     :     0.006883
      f-2     :     0.005155
      f+3     :     0.009971
      f-3     :     0.010227
 63 C s       :     2.763623  s :     2.763623
      pz      :     0.995604  p :     2.995260
      px      :     1.001474
      py      :     0.998182
      dz2     :     0.114392  d :     0.443089
      dxz     :     0.042501
      dyz     :     0.074110
      dx2y2   :     0.119110
      dxy     :     0.092976
      f0      :     0.006746  f :     0.049695
      f+1     :     0.003096
      f-1     :     0.005669
      f+2     :     0.007482
      f-2     :     0.008054
      f+3     :     0.008641
      f-3     :     0.010008
 64 C s       :     2.761578  s :     2.761578
      pz      :     1.008852  p :     2.996709
      px      :     1.002252
      py      :     0.985605
      dz2     :     0.049404  d :     0.440841
      dxz     :     0.087429
      dyz     :     0.100121
      dx2y2   :     0.103814
      dxy     :     0.100073
      f0      :     0.004225  f :     0.049017
      f+1     :     0.005317
      f-1     :     0.005913
      f+2     :     0.006581
      f-2     :     0.005333
      f+3     :     0.009110
      f-3     :     0.012538
 65 H s       :     0.812422  s :     0.812422
      pz      :     0.020831  p :     0.059893
      px      :     0.018248
      py      :     0.020813
 66 H s       :     0.801367  s :     0.801367
      pz      :     0.031827  p :     0.058726
      px      :     0.014655
      py      :     0.012245
 67 H s       :     0.812072  s :     0.812072
      pz      :     0.020227  p :     0.055378
      px      :     0.018698
      py      :     0.016453
 68 H s       :     0.811910  s :     0.811910
      pz      :     0.034417  p :     0.060545
      px      :     0.013615
      py      :     0.012514
 69 H s       :     0.811623  s :     0.811623
      pz      :     0.023171  p :     0.066951
      px      :     0.014923
      py      :     0.028857
 70 H s       :     0.812293  s :     0.812293
      pz      :     0.028252  p :     0.055660
      px      :     0.015061
      py      :     0.012347
 71 H s       :     0.813911  s :     0.813911
      pz      :     0.034851  p :     0.060200
      px      :     0.012506
      py      :     0.012843
 72 H s       :     0.814285  s :     0.814285
      pz      :     0.018231  p :     0.069156
      px      :     0.034882
      py      :     0.016044
 73 H s       :     0.812314  s :     0.812314
      pz      :     0.028784  p :     0.069204
      px      :     0.015640
      py      :     0.024780
 74 H s       :     0.814356  s :     0.814356
      pz      :     0.027130  p :     0.060073
      px      :     0.017070
      py      :     0.015873
 75 C s       :     2.774512  s :     2.774512
      pz      :     1.008874  p :     3.007626
      px      :     1.004947
      py      :     0.993805
      dz2     :     0.082298  d :     0.415917
      dxz     :     0.099913
      dyz     :     0.067492
      dx2y2   :     0.068924
      dxy     :     0.097290
      f0      :     0.005152  f :     0.045884
      f+1     :     0.006637
      f-1     :     0.007688
      f+2     :     0.008086
      f-2     :     0.005918
      f+3     :     0.007518
      f-3     :     0.004884
 76 C s       :     2.782147  s :     2.782147
      pz      :     1.002762  p :     2.997553
      px      :     0.996009
      py      :     0.998782
      dz2     :     0.080218  d :     0.424600
      dxz     :     0.053476
      dyz     :     0.116701
      dx2y2   :     0.112988
      dxy     :     0.061216
      f0      :     0.006065  f :     0.046602
      f+1     :     0.005606
      f-1     :     0.007962
      f+2     :     0.006895
      f-2     :     0.006024
      f+3     :     0.008277
      f-3     :     0.005773
 77 C s       :     2.779172  s :     2.779172
      pz      :     1.004247  p :     3.007890
      px      :     1.001252
      py      :     1.002391
      dz2     :     0.098387  d :     0.403988
      dxz     :     0.058310
      dyz     :     0.061253
      dx2y2   :     0.074757
      dxy     :     0.111281
      f0      :     0.005175  f :     0.043584
      f+1     :     0.006370
      f-1     :     0.004725
      f+2     :     0.008043
      f-2     :     0.005363
      f+3     :     0.005713
      f-3     :     0.008195
 78 C s       :     2.799328  s :     2.799328
      pz      :     1.002637  p :     3.008109
      px      :     1.003250
      py      :     1.002222
      dz2     :     0.059253  d :     0.385515
      dxz     :     0.089470
      dyz     :     0.089799
      dx2y2   :     0.099044
      dxy     :     0.047949
      f0      :     0.007683  f :     0.040706
      f+1     :     0.004029
      f-1     :     0.005228
      f+2     :     0.006828
      f-2     :     0.006035
      f+3     :     0.005412
      f-3     :     0.005491
 79 C s       :     2.778895  s :     2.778895
      pz      :     1.010527  p :     3.008492
      px      :     1.005725
      py      :     0.992240
      dz2     :     0.082473  d :     0.404828
      dxz     :     0.056425
      dyz     :     0.087431
      dx2y2   :     0.094541
      dxy     :     0.083958
      f0      :     0.003704  f :     0.044391
      f+1     :     0.006741
      f-1     :     0.006869
      f+2     :     0.004742
      f-2     :     0.008773
      f+3     :     0.005447
      f-3     :     0.008115
 80 H s       :     0.811357  s :     0.811357
      pz      :     0.028407  p :     0.070152
      px      :     0.025557
      py      :     0.016187
 81 H s       :     0.817496  s :     0.817496
      pz      :     0.013605  p :     0.064930
      px      :     0.020821
      py      :     0.030504
 82 H s       :     0.813517  s :     0.813517
      pz      :     0.025982  p :     0.060406
      px      :     0.012782
      py      :     0.021642
 83 H s       :     0.809501  s :     0.809501
      pz      :     0.013175  p :     0.059603
      px      :     0.033470
      py      :     0.012957
 84 H s       :     0.813441  s :     0.813441
      pz      :     0.035884  p :     0.068154
      px      :     0.017305
      py      :     0.014965
 85 H s       :     0.816291  s :     0.816291
      pz      :     0.016014  p :     0.068718
      px      :     0.028215
      py      :     0.024489
 86 H s       :     0.819112  s :     0.819112
      pz      :     0.019939  p :     0.064931
      px      :     0.031250
      py      :     0.013742
 87 H s       :     0.818563  s :     0.818563
      pz      :     0.018788  p :     0.063015
      px      :     0.013176
      py      :     0.031051
 88 H s       :     0.818791  s :     0.818791
      pz      :     0.015307  p :     0.069046
      px      :     0.036620
      py      :     0.017119
 89 H s       :     0.807012  s :     0.807012
      pz      :     0.031131  p :     0.068867
      px      :     0.020281
      py      :     0.017456


                      *****************************
                      * 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      6.1606     6.0000    -0.1606     3.9904     3.6696     0.3207
  1 C      6.1961     6.0000    -0.1961     3.9566     3.6367     0.3199
  2 C      6.1645     6.0000    -0.1645     3.9852     3.6642     0.3210
  3 C      6.1687     6.0000    -0.1687     4.0052     3.6840     0.3212
  4 C      6.1520     6.0000    -0.1520     4.0184     3.7087     0.3097
  5 H      0.9109     1.0000     0.0891     0.9874     0.9356     0.0517
  6 H      0.9204     1.0000     0.0796     0.9894     0.9356     0.0538
  7 H      0.9229     1.0000     0.0771     0.9871     0.9382     0.0489
  8 H      0.9229     1.0000     0.0771     0.9856     0.9314     0.0542
  9 H      0.9183     1.0000     0.0817     0.9888     0.9379     0.0509
 10 H      0.9094     1.0000     0.0906     0.9866     0.9346     0.0521
 11 H      0.9171     1.0000     0.0829     0.9883     0.9355     0.0528
 12 H      0.9079     1.0000     0.0921     0.9849     0.9330     0.0520
 13 H      0.9092     1.0000     0.0908     0.9872     0.9389     0.0483
 14 H      0.9186     1.0000     0.0814     0.9910     0.9405     0.0506
 15 C      6.2308     6.0000    -0.2308     4.0179     3.6788     0.3392
 16 C      6.1447     6.0000    -0.1447     3.9980     3.6840     0.3140
 17 C      6.1800     6.0000    -0.1800     4.0268     3.7048     0.3220
 18 C      6.1480     6.0000    -0.1480     4.0094     3.6840     0.3254
 19 C      6.1471     6.0000    -0.1471     3.9735     3.6378     0.3357
 20 H      0.9215     1.0000     0.0785     0.9852     0.9271     0.0581
 21 H      0.9059     1.0000     0.0941     0.9851     0.9330     0.0521
 22 H      0.9154     1.0000     0.0846     0.9871     0.9335     0.0536
 23 H      0.9024     1.0000     0.0976     0.9876     0.9406     0.0470
 24 H      0.9126     1.0000     0.0874     0.9874     0.9352     0.0522
 25 H      0.9097     1.0000     0.0903     0.9829     0.9305     0.0524
 26 H      0.9124     1.0000     0.0876     0.9888     0.9354     0.0533
 27 H      0.9231     1.0000     0.0769     1.0015     0.9488     0.0527
 28 H      0.9265     1.0000     0.0735     0.9871     0.9306     0.0565
 29 H      0.9269     1.0000     0.0731     0.9982     0.9444     0.0538
 30 C      6.1570     6.0000    -0.1570     3.9959     3.6840     0.3119
 31 C      6.1891     6.0000    -0.1891     3.9879     3.6689     0.3190
 32 C      6.1867     6.0000    -0.1867     4.0055     3.6852     0.3203
 33 C      6.1508     6.0000    -0.1508     3.9978     3.6824     0.3154
 34 C      6.1673     6.0000    -0.1673     4.0127     3.6953     0.3173
 35 H      0.9074     1.0000     0.0926     0.9828     0.9328     0.0500
 36 H      0.9260     1.0000     0.0740     0.9923     0.9388     0.0535
 37 H      0.9045     1.0000     0.0955     0.9784     0.9276     0.0508
 38 H      0.9242     1.0000     0.0758     0.9822     0.9282     0.0540
 39 H      0.9140     1.0000     0.0860     0.9867     0.9344     0.0524
 40 H      0.9101     1.0000     0.0899     0.9844     0.9336     0.0508
 41 H      0.9262     1.0000     0.0738     0.9877     0.9360     0.0516
 42 H      0.9086     1.0000     0.0914     0.9863     0.9368     0.0495
 43 H      0.9147     1.0000     0.0853     0.9921     0.9421     0.0500
 44 H      0.9135     1.0000     0.0865     0.9858     0.9334     0.0524
 45 C      6.2281     6.0000    -0.2281     4.0005     3.6682     0.3323
 46 C      6.1518     6.0000    -0.1518     3.9896     3.6663     0.3234
 47 C      6.1835     6.0000    -0.1835     4.0055     3.6811     0.3244
 48 C      6.1848     6.0000    -0.1848     4.0032     3.6801     0.3231
 49 C      6.1199     6.0000    -0.1199     3.9561     3.6316     0.3245
 50 H      0.9110     1.0000     0.0890     0.9773     0.9223     0.0549
 51 H      0.9137     1.0000     0.0863     0.9828     0.9266     0.0562
 52 H      0.9115     1.0000     0.0885     0.9872     0.9338     0.0534
 53 H      0.9056     1.0000     0.0944     0.9824     0.9293     0.0531
 54 H      0.9000     1.0000     0.1000     0.9829     0.9307     0.0522
 55 H      0.9194     1.0000     0.0806     0.9851     0.9311     0.0540
 56 H      0.9188     1.0000     0.0812     0.9856     0.9316     0.0540
 57 H      0.9129     1.0000     0.0871     0.9802     0.9292     0.0510
 58 H      0.8999     1.0000     0.1001     0.9847     0.9334     0.0513
 59 H      0.9455     1.0000     0.0545     1.0154     0.9574     0.0580
 60 C      6.1702     6.0000    -0.1702     4.0172     3.6973     0.3200
 61 C      6.1860     6.0000    -0.1860     4.0308     3.7084     0.3225
 62 C      6.1459     6.0000    -0.1459     3.9728     3.6519     0.3209
 63 C      6.1749     6.0000    -0.1749     4.0163     3.6942     0.3221
 64 C      6.1711     6.0000    -0.1711     4.0069     3.6889     0.3180
 65 H      0.9083     1.0000     0.0917     0.9832     0.9309     0.0523
 66 H      0.9050     1.0000     0.0950     0.9766     0.9227     0.0539
 67 H      0.9113     1.0000     0.0887     0.9845     0.9298     0.0547
 68 H      0.9111     1.0000     0.0889     0.9849     0.9328     0.0521
 69 H      0.9189     1.0000     0.0811     0.9897     0.9388     0.0509
 70 H      0.9225     1.0000     0.0775     0.9850     0.9300     0.0551
 71 H      0.9316     1.0000     0.0684     0.9718     0.9156     0.0562
 72 H      0.9038     1.0000     0.0962     0.9883     0.9397     0.0486
 73 H      0.9201     1.0000     0.0799     0.9913     0.9412     0.0501
 74 H      0.9118     1.0000     0.0882     0.9831     0.9302     0.0529
 75 C      6.1735     6.0000    -0.1735     3.9982     3.6779     0.3203
 76 C      6.1782     6.0000    -0.1782     4.0012     3.6797     0.3215
 77 C      6.1486     6.0000    -0.1486     3.9907     3.6712     0.3195
 78 C      6.2142     6.0000    -0.2142     3.9923     3.6604     0.3319
 79 C      6.1313     6.0000    -0.1313     3.9727     3.6528     0.3198
 80 H      0.9246     1.0000     0.0754     0.9872     0.9364     0.0509
 81 H      0.9067     1.0000     0.0933     0.9844     0.9332     0.0512
 82 H      0.9084     1.0000     0.0916     0.9845     0.9316     0.0528
 83 H      0.9168     1.0000     0.0832     0.9838     0.9297     0.0541
 84 H      0.9161     1.0000     0.0839     0.9875     0.9367     0.0509
 85 H      0.9117     1.0000     0.0883     0.9871     0.9370     0.0501
 86 H      0.9153     1.0000     0.0847     0.9806     0.9269     0.0537
 87 H      0.9008     1.0000     0.0992     0.9837     0.9321     0.0516
 88 H      0.9243     1.0000     0.0757     0.9967     0.9452     0.0516
 89 H      0.9238     1.0000     0.0762     0.9890     0.9372     0.0518

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8865 B(  0-C ,  4-C ) :   0.9150 B(  0-C ,  5-H ) :   0.9560 
B(  0-C ,  6-H ) :   0.9491 B(  1-C ,  2-C ) :   0.8859 B(  1-C ,  7-H ) :   0.9603 
B(  1-C ,  8-H ) :   0.9540 B(  2-C ,  3-C ) :   0.9025 B(  2-C ,  9-H ) :   0.9623 
B(  2-C , 10-H ) :   0.9494 B(  3-C ,  4-C ) :   0.9170 B(  3-C , 11-H ) :   0.9533 
B(  3-C , 12-H ) :   0.9457 B(  4-C , 13-H ) :   0.9543 B(  4-C , 14-H ) :   0.9530 
B( 15-C , 16-C ) :   0.8990 B( 15-C , 19-C ) :   0.9035 B( 15-C , 20-H ) :   0.9482 
B( 15-C , 21-H ) :   0.9529 B( 16-C , 17-C ) :   0.9151 B( 16-C , 22-H ) :   0.9504 
B( 16-C , 23-H ) :   0.9572 B( 17-C , 18-C ) :   0.9064 B( 17-C , 24-H ) :   0.9559 
B( 17-C , 25-H ) :   0.9514 B( 18-C , 19-C ) :   0.8970 B( 18-C , 26-H ) :   0.9530 
B( 18-C , 27-H ) :   0.9576 B( 19-C , 28-H ) :   0.9455 B( 19-C , 29-H ) :   0.9378 
B( 30-C , 31-C ) :   0.9053 B( 30-C , 34-C ) :   0.9055 B( 30-C , 35-H ) :   0.9570 
B( 30-C , 36-H ) :   0.9518 B( 31-C , 32-C ) :   0.9015 B( 31-C , 37-H ) :   0.9508 
B( 31-C , 38-H ) :   0.9552 B( 32-C , 33-C ) :   0.9094 B( 32-C , 39-H ) :   0.9498 
B( 32-C , 40-H ) :   0.9549 B( 33-C , 34-C ) :   0.9054 B( 33-C , 41-H ) :   0.9562 
B( 33-C , 42-H ) :   0.9503 B( 34-C , 43-H ) :   0.9571 B( 34-C , 44-H ) :   0.9492 
B( 45-C , 46-C ) :   0.8958 B( 45-C , 49-C ) :   0.8951 B( 45-C , 50-H ) :   0.9526 
B( 45-C , 51-H ) :   0.9447 B( 46-C , 47-C ) :   0.9133 B( 46-C , 52-H ) :   0.9466 
B( 46-C , 53-H ) :   0.9520 B( 47-C , 48-C ) :   0.8998 B( 47-C , 54-H ) :   0.9437 
B( 47-C , 55-H ) :   0.9537 B( 48-C , 49-C ) :   0.9070 B( 48-C , 56-H ) :   0.9518 
B( 48-C , 57-H ) :   0.9551 B( 49-C , 58-H ) :   0.9409 B( 49-C , 59-H ) :   0.9447 
B( 60-C , 61-C ) :   0.9226 B( 60-C , 64-C ) :   0.9065 B( 60-C , 65-H ) :   0.9403 
B( 60-C , 66-H ) :   0.9539 B( 61-C , 62-C ) :   0.9106 B( 61-C , 67-H ) :   0.9443 
B( 61-C , 68-H ) :   0.9434 B( 62-C , 63-C ) :   0.9007 B( 62-C , 69-H ) :   0.9494 
B( 62-C , 70-H ) :   0.9422 B( 63-C , 64-C ) :   0.9174 B( 63-C , 71-H ) :   0.9507 
B( 63-C , 72-H ) :   0.9491 B( 64-C , 73-H ) :   0.9579 B( 64-C , 74-H ) :   0.9383 
B( 75-C , 76-C ) :   0.9037 B( 75-C , 79-C ) :   0.8974 B( 75-C , 80-H ) :   0.9633 
B( 75-C , 81-H ) :   0.9440 B( 76-C , 77-C ) :   0.9149 B( 76-C , 82-H ) :   0.9429 
B( 76-C , 83-H ) :   0.9522 B( 77-C , 78-C ) :   0.8905 B( 77-C , 84-H ) :   0.9488 
B( 77-C , 85-H ) :   0.9523 B( 78-C , 79-C ) :   0.8988 B( 78-C , 86-H ) :   0.9469 
B( 78-C , 87-H ) :   0.9480 B( 79-C , 88-H ) :   0.9456 B( 79-C , 89-H ) :   0.9586 



                *******************************************
                * 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 :   -0.200232
   1 C :   -0.249122
   2 C :   -0.219453
   3 C :   -0.214550
   4 C :   -0.211523
   5 H :    0.110154
   6 H :    0.103780
   7 H :    0.104781
   8 H :    0.105200
   9 H :    0.110083
  10 H :    0.115366
  11 H :    0.106865
  12 H :    0.114359
  13 H :    0.115823
  14 H :    0.108579
  15 C :   -0.274303
  16 C :   -0.199369
  17 C :   -0.227315
  18 C :   -0.210050
  19 C :   -0.196706
  20 H :    0.105712
  21 H :    0.120213
  22 H :    0.110577
  23 H :    0.121300
  24 H :    0.112554
  25 H :    0.112630
  26 H :    0.112760
  27 H :    0.110143
  28 H :    0.098793
  29 H :    0.094948
  30 C :   -0.213476
  31 C :   -0.239363
  32 C :   -0.229629
  33 C :   -0.205822
  34 C :   -0.215925
  35 H :    0.117886
  36 H :    0.103000
  37 H :    0.120113
  38 H :    0.103888
  39 H :    0.110650
  40 H :    0.112853
  41 H :    0.100538
  42 H :    0.115193
  43 H :    0.109790
  44 H :    0.109857
  45 C :   -0.270107
  46 C :   -0.205597
  47 C :   -0.230215
  48 C :   -0.234420
  49 C :   -0.176110
  50 H :    0.114569
  51 H :    0.111844
  52 H :    0.112472
  53 H :    0.117307
  54 H :    0.121704
  55 H :    0.106523
  56 H :    0.107446
  57 H :    0.113028
  58 H :    0.121762
  59 H :    0.084060
  60 C :   -0.219296
  61 C :   -0.223140
  62 C :   -0.192200
  63 C :   -0.227702
  64 C :   -0.221562
  65 H :    0.112523
  66 H :    0.122516
  67 H :    0.109823
  68 H :    0.108908
  69 H :    0.107255
  70 H :    0.100755
  71 H :    0.096695
  72 H :    0.115750
  73 H :    0.108349
  74 H :    0.110304
  75 C :   -0.226305
  76 C :   -0.223257
  77 C :   -0.209647
  78 C :   -0.253092
  79 C :   -0.191533
  80 H :    0.105184
  81 H :    0.117109
  82 H :    0.115330
  83 H :    0.108695
  84 H :    0.110381
  85 H :    0.113601
  86 H :    0.108530
  87 H :    0.122981
  88 H :    0.104920
  89 H :    0.102309
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257918
   1 C :   -0.273656
   2 C :   -0.257889
   3 C :   -0.254039
   4 C :   -0.265300
   5 H :    0.137135
   6 H :    0.138281
   7 H :    0.109731
   8 H :    0.136179
   9 H :    0.125273
  10 H :    0.130827
  11 H :    0.139317
  12 H :    0.133519
  13 H :    0.124485
  14 H :    0.132294
  15 C :   -0.252899
  16 C :   -0.260669
  17 C :   -0.264995
  18 C :   -0.266204
  19 C :   -0.260720
  20 H :    0.135169
  21 H :    0.118962
  22 H :    0.138684
  23 H :    0.113956
  24 H :    0.129786
  25 H :    0.136656
  26 H :    0.135727
  27 H :    0.133225
  28 H :    0.144427
  29 H :    0.126328
  30 C :   -0.276155
  31 C :   -0.278737
  32 C :   -0.252727
  33 C :   -0.254270
  34 C :   -0.247524
  35 H :    0.132997
  36 H :    0.138153
  37 H :    0.126322
  38 H :    0.139372
  39 H :    0.133034
  40 H :    0.129251
  41 H :    0.124748
  42 H :    0.125997
  43 H :    0.121668
  44 H :    0.137126
  45 C :   -0.281114
  46 C :   -0.268548
  47 C :   -0.265862
  48 C :   -0.268569
  49 C :   -0.266451
  50 H :    0.137190
  51 H :    0.134934
  52 H :    0.135049
  53 H :    0.136466
  54 H :    0.133197
  55 H :    0.135937
  56 H :    0.132805
  57 H :    0.125317
  58 H :    0.132948
  59 H :    0.148196
  60 C :   -0.287747
  61 C :   -0.268297
  62 C :   -0.276333
  63 C :   -0.271468
  64 C :   -0.268308
  65 H :    0.138434
  66 H :    0.150342
  67 H :    0.142994
  68 H :    0.137218
  69 H :    0.130549
  70 H :    0.143765
  71 H :    0.136053
  72 H :    0.125283
  73 H :    0.127573
  74 H :    0.136030
  75 C :   -0.263173
  76 C :   -0.270953
  77 C :   -0.254177
  78 C :   -0.252722
  79 C :   -0.255526
  80 H :    0.127732
  81 H :    0.127449
  82 H :    0.136683
  83 H :    0.141879
  84 H :    0.127968
  85 H :    0.123941
  86 H :    0.125405
  87 H :    0.128411
  88 H :    0.120937
  89 H :    0.133643

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.784762  s :     2.784762
      pz      :     1.005973  p :     3.018581
      px      :     1.021984
      py      :     0.990624
      dz2     :     0.077544  d :     0.407790
      dxz     :     0.065431
      dyz     :     0.103230
      dx2y2   :     0.090392
      dxy     :     0.071193
      f0      :     0.007957  f :     0.046786
      f+1     :     0.005233
      f-1     :     0.008391
      f+2     :     0.004925
      f-2     :     0.008392
      f+3     :     0.006986
      f-3     :     0.004903
  1 C s       :     2.770090  s :     2.770090
      pz      :     0.999912  p :     3.030297
      px      :     1.027403
      py      :     1.002982
      dz2     :     0.111690  d :     0.425089
      dxz     :     0.069463
      dyz     :     0.097968
      dx2y2   :     0.038809
      dxy     :     0.107159
      f0      :     0.008191  f :     0.048180
      f+1     :     0.008271
      f-1     :     0.008036
      f+2     :     0.009030
      f-2     :     0.006513
      f+3     :     0.002828
      f-3     :     0.005310
  2 C s       :     2.779748  s :     2.779748
      pz      :     0.999855  p :     3.027211
      px      :     1.040962
      py      :     0.986393
      dz2     :     0.076785  d :     0.406167
      dxz     :     0.085790
      dyz     :     0.093473
      dx2y2   :     0.077896
      dxy     :     0.072223
      f0      :     0.006931  f :     0.044764
      f+1     :     0.004390
      f-1     :     0.009539
      f+2     :     0.006727
      f-2     :     0.005389
      f+3     :     0.006281
      f-3     :     0.005507
  3 C s       :     2.788689  s :     2.788689
      pz      :     1.000776  p :     3.020835
      px      :     1.024136
      py      :     0.995923
      dz2     :     0.089695  d :     0.399238
      dxz     :     0.082380
      dyz     :     0.100223
      dx2y2   :     0.054499
      dxy     :     0.072442
      f0      :     0.006955  f :     0.045277
      f+1     :     0.007108
      f-1     :     0.010595
      f+2     :     0.005808
      f-2     :     0.005493
      f+3     :     0.004915
      f-3     :     0.004403
  4 C s       :     2.761849  s :     2.761849
      pz      :     1.005256  p :     3.037718
      px      :     1.035839
      py      :     0.996624
      dz2     :     0.091365  d :     0.418456
      dxz     :     0.083698
      dyz     :     0.104290
      dx2y2   :     0.063165
      dxy     :     0.075938
      f0      :     0.008881  f :     0.047277
      f+1     :     0.005970
      f-1     :     0.010251
      f+2     :     0.006133
      f-2     :     0.005452
      f+3     :     0.004994
      f-3     :     0.005596
  5 H s       :     0.794867  s :     0.794867
      pz      :     0.016472  p :     0.067998
      px      :     0.036263
      py      :     0.015263
  6 H s       :     0.801294  s :     0.801294
      pz      :     0.023656  p :     0.060426
      px      :     0.019997
      py      :     0.016773
  7 H s       :     0.811346  s :     0.811346
      pz      :     0.019895  p :     0.078924
      px      :     0.029570
      py      :     0.029458
  8 H s       :     0.803125  s :     0.803125
      pz      :     0.013242  p :     0.060697
      px      :     0.029537
      py      :     0.017918
  9 H s       :     0.803041  s :     0.803041
      pz      :     0.019602  p :     0.071687
      px      :     0.033218
      py      :     0.018866
 10 H s       :     0.804108  s :     0.804108
      pz      :     0.027699  p :     0.065065
      px      :     0.023541
      py      :     0.013825
 11 H s       :     0.795676  s :     0.795676
      pz      :     0.016035  p :     0.065007
      px      :     0.032910
      py      :     0.016062
 12 H s       :     0.804333  s :     0.804333
      pz      :     0.016281  p :     0.062148
      px      :     0.024457
      py      :     0.021410
 13 H s       :     0.800854  s :     0.800854
      pz      :     0.021628  p :     0.074661
      px      :     0.034373
      py      :     0.018659
 14 H s       :     0.798717  s :     0.798717
      pz      :     0.018036  p :     0.068989
      px      :     0.025417
      py      :     0.025536
 15 C s       :     2.804775  s :     2.804775
      pz      :     0.989765  p :     3.016101
      px      :     1.013667
      py      :     1.012669
      dz2     :     0.092236  d :     0.390819
      dxz     :     0.086913
      dyz     :     0.080934
      dx2y2   :     0.080679
      dxy     :     0.050057
      f0      :     0.006330  f :     0.041205
      f+1     :     0.006451
      f-1     :     0.009141
      f+2     :     0.006512
      f-2     :     0.004927
      f+3     :     0.005048
      f-3     :     0.002796
 16 C s       :     2.765281  s :     2.765281
      pz      :     0.996229  p :     3.038970
      px      :     1.031928
      py      :     1.010813
      dz2     :     0.085970  d :     0.410295
      dxz     :     0.074266
      dyz     :     0.100093
      dx2y2   :     0.091219
      dxy     :     0.058747
      f0      :     0.009024  f :     0.046123
      f+1     :     0.007428
      f-1     :     0.006191
      f+2     :     0.005634
      f-2     :     0.006344
      f+3     :     0.005596
      f-3     :     0.005906
 17 C s       :     2.775415  s :     2.775415
      pz      :     0.997182  p :     3.024190
      px      :     1.015154
      py      :     1.011853
      dz2     :     0.079159  d :     0.418792
      dxz     :     0.107028
      dyz     :     0.071955
      dx2y2   :     0.079577
      dxy     :     0.081073
      f0      :     0.008334  f :     0.046599
      f+1     :     0.006323
      f-1     :     0.006601
      f+2     :     0.006886
      f-2     :     0.006299
      f+3     :     0.006927
      f-3     :     0.005228
 18 C s       :     2.786689  s :     2.786689
      pz      :     0.994744  p :     3.022629
      px      :     1.009898
      py      :     1.017988
      dz2     :     0.114461  d :     0.412208
      dxz     :     0.087158
      dyz     :     0.073523
      dx2y2   :     0.088381
      dxy     :     0.048685
      f0      :     0.007683  f :     0.044677
      f+1     :     0.007860
      f-1     :     0.007799
      f+2     :     0.006080
      f-2     :     0.007984
      f+3     :     0.002230
      f-3     :     0.005041
 19 C s       :     2.804952  s :     2.804952
      pz      :     1.006132  p :     3.033808
      px      :     1.020121
      py      :     1.007554
      dz2     :     0.056287  d :     0.380583
      dxz     :     0.093524
      dyz     :     0.095206
      dx2y2   :     0.052502
      dxy     :     0.083064
      f0      :     0.007244  f :     0.041378
      f+1     :     0.006152
      f-1     :     0.006001
      f+2     :     0.004916
      f-2     :     0.006639
      f+3     :     0.004906
      f-3     :     0.005519
 20 H s       :     0.809058  s :     0.809058
      pz      :     0.014716  p :     0.055773
      px      :     0.029642
      py      :     0.011415
 21 H s       :     0.810797  s :     0.810797
      pz      :     0.015616  p :     0.070241
      px      :     0.018992
      py      :     0.035632
 22 H s       :     0.798082  s :     0.798082
      pz      :     0.019170  p :     0.063233
      px      :     0.015631
      py      :     0.028433
 23 H s       :     0.807062  s :     0.807062
      pz      :     0.021024  p :     0.078982
      px      :     0.038560
      py      :     0.019398
 24 H s       :     0.804317  s :     0.804317
      pz      :     0.025868  p :     0.065897
      px      :     0.025515
      py      :     0.014514
 25 H s       :     0.799345  s :     0.799345
      pz      :     0.015579  p :     0.063999
      px      :     0.017939
      py      :     0.030481
 26 H s       :     0.801301  s :     0.801301
      pz      :     0.013464  p :     0.062972
      px      :     0.033089
      py      :     0.016419
 27 H s       :     0.802406  s :     0.802406
      pz      :     0.014380  p :     0.064369
      px      :     0.014026
      py      :     0.035963
 28 H s       :     0.793746  s :     0.793746
      pz      :     0.018254  p :     0.061828
      px      :     0.021237
      py      :     0.022337
 29 H s       :     0.804677  s :     0.804677
      pz      :     0.025187  p :     0.068995
      px      :     0.024048
      py      :     0.019760
 30 C s       :     2.756272  s :     2.756272
      pz      :     0.998597  p :     3.027861
      px      :     1.021564
      py      :     1.007700
      dz2     :     0.095573  d :     0.440916
      dxz     :     0.112462
      dyz     :     0.075011
      dx2y2   :     0.102153
      dxy     :     0.055717
      f0      :     0.007669  f :     0.051107
      f+1     :     0.007503
      f-1     :     0.008467
      f+2     :     0.008479
      f-2     :     0.007144
      f+3     :     0.006470
      f-3     :     0.005375
 31 C s       :     2.765412  s :     2.765412
      pz      :     0.997863  p :     3.020926
      px      :     1.015222
      py      :     1.007840
      dz2     :     0.091128  d :     0.442199
      dxz     :     0.082944
      dyz     :     0.098592
      dx2y2   :     0.071494
      dxy     :     0.098041
      f0      :     0.005006  f :     0.050200
      f+1     :     0.008465
      f-1     :     0.008422
      f+2     :     0.007908
      f-2     :     0.006328
      f+3     :     0.008148
      f-3     :     0.005924
 32 C s       :     2.781732  s :     2.781732
      pz      :     1.004207  p :     3.021671
      px      :     1.009381
      py      :     1.008084
      dz2     :     0.083367  d :     0.404509
      dxz     :     0.085539
      dyz     :     0.082716
      dx2y2   :     0.079381
      dxy     :     0.073506
      f0      :     0.008547  f :     0.044814
      f+1     :     0.006447
      f-1     :     0.004401
      f+2     :     0.007503
      f-2     :     0.007329
      f+3     :     0.004099
      f-3     :     0.006488
 33 C s       :     2.770081  s :     2.770081
      pz      :     1.011666  p :     3.029477
      px      :     1.007503
      py      :     1.010309
      dz2     :     0.097059  d :     0.408797
      dxz     :     0.088374
      dyz     :     0.049428
      dx2y2   :     0.075782
      dxy     :     0.098154
      f0      :     0.005825  f :     0.045915
      f+1     :     0.007648
      f-1     :     0.005753
      f+2     :     0.005147
      f-2     :     0.007812
      f+3     :     0.008269
      f-3     :     0.005461
 34 C s       :     2.771478  s :     2.771478
      pz      :     1.000802  p :     3.023494
      px      :     1.016662
      py      :     1.006030
      dz2     :     0.082851  d :     0.406636
      dxz     :     0.056845
      dyz     :     0.108014
      dx2y2   :     0.083853
      dxy     :     0.075074
      f0      :     0.006529  f :     0.045916
      f+1     :     0.007618
      f-1     :     0.006348
      f+2     :     0.005646
      f-2     :     0.007100
      f+3     :     0.004501
      f-3     :     0.008174
 35 H s       :     0.798796  s :     0.798796
      pz      :     0.015038  p :     0.068207
      px      :     0.017617
      py      :     0.035552
 36 H s       :     0.795431  s :     0.795431
      pz      :     0.023914  p :     0.066416
      px      :     0.027285
      py      :     0.015218
 37 H s       :     0.805338  s :     0.805338
      pz      :     0.032344  p :     0.068340
      px      :     0.015862
      py      :     0.020135
 38 H s       :     0.798375  s :     0.798375
      pz      :     0.014997  p :     0.062254
      px      :     0.023366
      py      :     0.023890
 39 H s       :     0.803431  s :     0.803431
      pz      :     0.017111  p :     0.063535
      px      :     0.014505
      py      :     0.031918
 40 H s       :     0.802908  s :     0.802908
      pz      :     0.016617  p :     0.067841
      px      :     0.031789
      py      :     0.019434
 41 H s       :     0.805164  s :     0.805164
      pz      :     0.016552  p :     0.070088
      px      :     0.021882
      py      :     0.031654
 42 H s       :     0.804294  s :     0.804294
      pz      :     0.033478  p :     0.069709
      px      :     0.020311
      py      :     0.015920
 43 H s       :     0.805621  s :     0.805621
      pz      :     0.016728  p :     0.072712
      px      :     0.035538
      py      :     0.020445
 44 H s       :     0.800259  s :     0.800259
      pz      :     0.025169  p :     0.062615
      px      :     0.014286
      py      :     0.023160
 45 C s       :     2.798728  s :     2.798728
      pz      :     1.011883  p :     3.025822
      px      :     1.014124
      py      :     0.999815
      dz2     :     0.076048  d :     0.412398
      dxz     :     0.065387
      dyz     :     0.104052
      dx2y2   :     0.076699
      dxy     :     0.090213
      f0      :     0.005144  f :     0.044166
      f+1     :     0.005209
      f-1     :     0.008199
      f+2     :     0.006036
      f-2     :     0.006000
      f+3     :     0.005858
      f-3     :     0.007720
 46 C s       :     2.794689  s :     2.794689
      pz      :     1.011491  p :     3.024031
      px      :     1.014907
      py      :     0.997633
      dz2     :     0.106226  d :     0.405918
      dxz     :     0.038291
      dyz     :     0.071102
      dx2y2   :     0.100888
      dxy     :     0.089411
      f0      :     0.005654  f :     0.043910
      f+1     :     0.003739
      f-1     :     0.004816
      f+2     :     0.008356
      f-2     :     0.006693
      f+3     :     0.007430
      f-3     :     0.007221
 47 C s       :     2.793873  s :     2.793873
      pz      :     1.016093  p :     3.028606
      px      :     1.012407
      py      :     1.000107
      dz2     :     0.055012  d :     0.399133
      dxz     :     0.083802
      dyz     :     0.102423
      dx2y2   :     0.073283
      dxy     :     0.084612
      f0      :     0.005201  f :     0.044250
      f+1     :     0.007183
      f-1     :     0.005804
      f+2     :     0.006278
      f-2     :     0.005944
      f+3     :     0.007420
      f-3     :     0.006421
 48 C s       :     2.786578  s :     2.786578
      pz      :     1.014808  p :     3.026811
      px      :     1.019082
      py      :     0.992921
      dz2     :     0.088964  d :     0.410615
      dxz     :     0.041931
      dyz     :     0.087962
      dx2y2   :     0.109310
      dxy     :     0.082448
      f0      :     0.004958  f :     0.044566
      f+1     :     0.003282
      f-1     :     0.007272
      f+2     :     0.007608
      f-2     :     0.006572
      f+3     :     0.008243
      f-3     :     0.006631
 49 C s       :     2.799138  s :     2.799138
      pz      :     1.014959  p :     3.029165
      px      :     1.013201
      py      :     1.001004
      dz2     :     0.080756  d :     0.394381
      dxz     :     0.067165
      dyz     :     0.078081
      dx2y2   :     0.071919
      dxy     :     0.096460
      f0      :     0.005173  f :     0.043767
      f+1     :     0.006364
      f-1     :     0.005195
      f+2     :     0.005728
      f-2     :     0.006984
      f+3     :     0.005809
      f-3     :     0.008514
 50 H s       :     0.801392  s :     0.801392
      pz      :     0.030029  p :     0.061418
      px      :     0.013225
      py      :     0.018164
 51 H s       :     0.806363  s :     0.806363
      pz      :     0.016265  p :     0.058703
      px      :     0.025715
      py      :     0.016724
 52 H s       :     0.801602  s :     0.801602
      pz      :     0.014633  p :     0.063349
      px      :     0.033056
      py      :     0.015660
 53 H s       :     0.802923  s :     0.802923
      pz      :     0.035384  p :     0.060611
      px      :     0.012986
      py      :     0.012242
 54 H s       :     0.803209  s :     0.803209
      pz      :     0.022031  p :     0.063594
      px      :     0.014364
      py      :     0.027199
 55 H s       :     0.802190  s :     0.802190
      pz      :     0.023873  p :     0.061872
      px      :     0.022145
      py      :     0.015854
 56 H s       :     0.805651  s :     0.805651
      pz      :     0.032588  p :     0.061544
      px      :     0.013645
      py      :     0.015311
 57 H s       :     0.804074  s :     0.804074
      pz      :     0.018812  p :     0.070609
      px      :     0.035919
      py      :     0.015878
 58 H s       :     0.803063  s :     0.803063
      pz      :     0.032961  p :     0.063989
      px      :     0.014839
      py      :     0.016189
 59 H s       :     0.794000  s :     0.794000
      pz      :     0.015492  p :     0.057804
      px      :     0.022755
      py      :     0.019557
 60 C s       :     2.766442  s :     2.766442
      pz      :     1.006589  p :     3.012701
      px      :     1.000892
      py      :     1.005219
      dz2     :     0.067990  d :     0.457176
      dxz     :     0.083457
      dyz     :     0.074647
      dx2y2   :     0.102126
      dxy     :     0.128956
      f0      :     0.006487  f :     0.051429
      f+1     :     0.004900
      f-1     :     0.005130
      f+2     :     0.006328
      f-2     :     0.006449
      f+3     :     0.012442
      f-3     :     0.009694
 61 C s       :     2.782310  s :     2.782310
      pz      :     1.010238  p :     3.018067
      px      :     0.999613
      py      :     1.008217
      dz2     :     0.073407  d :     0.418606
      dxz     :     0.076529
      dyz     :     0.071661
      dx2y2   :     0.091942
      dxy     :     0.105068
      f0      :     0.006566  f :     0.049314
      f+1     :     0.003445
      f-1     :     0.005074
      f+2     :     0.006719
      f-2     :     0.006657
      f+3     :     0.012465
      f-3     :     0.008386
 62 C s       :     2.772435  s :     2.772435
      pz      :     1.009282  p :     3.012241
      px      :     0.998235
      py      :     1.004724
      dz2     :     0.068520  d :     0.441429
      dxz     :     0.085856
      dyz     :     0.076780
      dx2y2   :     0.115397
      dxy     :     0.094876
      f0      :     0.004425  f :     0.050229
      f+1     :     0.008379
      f-1     :     0.005246
      f+2     :     0.006816
      f-2     :     0.005166
      f+3     :     0.009989
      f-3     :     0.010207
 63 C s       :     2.769671  s :     2.769671
      pz      :     1.009021  p :     3.018420
      px      :     1.009261
      py      :     1.000138
      dz2     :     0.109510  d :     0.433901
      dxz     :     0.041170
      dyz     :     0.074512
      dx2y2   :     0.116999
      dxy     :     0.091709
      f0      :     0.006475  f :     0.049476
      f+1     :     0.003164
      f-1     :     0.005663
      f+2     :     0.007416
      f-2     :     0.008146
      f+3     :     0.008521
      f-3     :     0.010091
 64 C s       :     2.767487  s :     2.767487
      pz      :     1.023790  p :     3.020676
      px      :     1.004998
      py      :     0.991888
      dz2     :     0.046765  d :     0.431350
      dxz     :     0.087532
      dyz     :     0.096137
      dx2y2   :     0.102118
      dxy     :     0.098798
      f0      :     0.004248  f :     0.048796
      f+1     :     0.005224
      f-1     :     0.005689
      f+2     :     0.006547
      f-2     :     0.005311
      f+3     :     0.009100
      f-3     :     0.012676
 65 H s       :     0.800309  s :     0.800309
      pz      :     0.021182  p :     0.061257
      px      :     0.018794
      py      :     0.021282
 66 H s       :     0.789653  s :     0.789653
      pz      :     0.031881  p :     0.060005
      px      :     0.015227
      py      :     0.012898
 67 H s       :     0.800616  s :     0.800616
      pz      :     0.020377  p :     0.056390
      px      :     0.019149
      py      :     0.016865
 68 H s       :     0.801114  s :     0.801114
      pz      :     0.034268  p :     0.061668
      px      :     0.014267
      py      :     0.013134
 69 H s       :     0.801105  s :     0.801105
      pz      :     0.023470  p :     0.068347
      px      :     0.015602
      py      :     0.029275
 70 H s       :     0.799286  s :     0.799286
      pz      :     0.028442  p :     0.056948
      px      :     0.015545
      py      :     0.012961
 71 H s       :     0.802324  s :     0.802324
      pz      :     0.034985  p :     0.061623
      px      :     0.013185
      py      :     0.013453
 72 H s       :     0.804100  s :     0.804100
      pz      :     0.018815  p :     0.070617
      px      :     0.035058
      py      :     0.016744
 73 H s       :     0.801750  s :     0.801750
      pz      :     0.028994  p :     0.070677
      px      :     0.016386
      py      :     0.025297
 74 H s       :     0.802672  s :     0.802672
      pz      :     0.027474  p :     0.061298
      px      :     0.017476
      py      :     0.016348
 75 C s       :     2.780299  s :     2.780299
      pz      :     1.017020  p :     3.031289
      px      :     1.012476
      py      :     1.001793
      dz2     :     0.081391  d :     0.405971
      dxz     :     0.095349
      dyz     :     0.067351
      dx2y2   :     0.068902
      dxy     :     0.092977
      f0      :     0.005206  f :     0.045614
      f+1     :     0.006451
      f-1     :     0.007674
      f+2     :     0.008036
      f-2     :     0.005915
      f+3     :     0.007403
      f-3     :     0.004929
 76 C s       :     2.787861  s :     2.787861
      pz      :     1.011888  p :     3.022481
      px      :     1.008024
      py      :     1.002569
      dz2     :     0.079345  d :     0.414271
      dxz     :     0.051498
      dyz     :     0.113541
      dx2y2   :     0.108391
      dxy     :     0.061496
      f0      :     0.006126  f :     0.046339
      f+1     :     0.005582
      f-1     :     0.007808
      f+2     :     0.006852
      f-2     :     0.006004
      f+3     :     0.008166
      f-3     :     0.005800
 77 C s       :     2.785096  s :     2.785096
      pz      :     1.014758  p :     3.032214
      px      :     1.010314
      py      :     1.007142
      dz2     :     0.094552  d :     0.393573
      dxz     :     0.055570
      dyz     :     0.061857
      dx2y2   :     0.073207
      dxy     :     0.108386
      f0      :     0.005063  f :     0.043294
      f+1     :     0.006261
      f-1     :     0.004726
      f+2     :     0.008089
      f-2     :     0.005366
      f+3     :     0.005728
      f-3     :     0.008062
 78 C s       :     2.805852  s :     2.805852
      pz      :     1.009414  p :     3.031234
      px      :     1.011869
      py      :     1.009951
      dz2     :     0.060696  d :     0.375173
      dxz     :     0.085226
      dyz     :     0.085709
      dx2y2   :     0.095066
      dxy     :     0.048476
      f0      :     0.007627  f :     0.040463
      f+1     :     0.004066
      f-1     :     0.005262
      f+2     :     0.006557
      f-2     :     0.006096
      f+3     :     0.005369
      f-3     :     0.005486
 79 C s       :     2.784896  s :     2.784896
      pz      :     1.021315  p :     3.032004
      px      :     1.015279
      py      :     0.995410
      dz2     :     0.080537  d :     0.394524
      dxz     :     0.054728
      dyz     :     0.084987
      dx2y2   :     0.092238
      dxy     :     0.082034
      f0      :     0.003700  f :     0.044102
      f+1     :     0.006564
      f-1     :     0.006883
      f+2     :     0.004703
      f-2     :     0.008766
      f+3     :     0.005424
      f-3     :     0.008061
 80 H s       :     0.800739  s :     0.800739
      pz      :     0.028717  p :     0.071529
      px      :     0.025899
      py      :     0.016913
 81 H s       :     0.806428  s :     0.806428
      pz      :     0.014273  p :     0.066123
      px      :     0.021164
      py      :     0.030686
 82 H s       :     0.801814  s :     0.801814
      pz      :     0.026230  p :     0.061503
      px      :     0.013355
      py      :     0.021918
 83 H s       :     0.797375  s :     0.797375
      pz      :     0.013777  p :     0.060747
      px      :     0.033494
      py      :     0.013475
 84 H s       :     0.802587  s :     0.802587
      pz      :     0.035942  p :     0.069445
      px      :     0.017891
      py      :     0.015612
 85 H s       :     0.806101  s :     0.806101
      pz      :     0.016645  p :     0.069958
      px      :     0.028477
      py      :     0.024836
 86 H s       :     0.808507  s :     0.808507
      pz      :     0.020358  p :     0.066088
      px      :     0.031348
      py      :     0.014382
 87 H s       :     0.807485  s :     0.807485
      pz      :     0.019180  p :     0.064104
      px      :     0.013764
      py      :     0.031160
 88 H s       :     0.808786  s :     0.808786
      pz      :     0.016052  p :     0.070276
      px      :     0.036570
      py      :     0.017655
 89 H s       :     0.796240  s :     0.796240
      pz      :     0.031438  p :     0.070117
      px      :     0.020676
      py      :     0.018003


                      *****************************
                      * 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      6.2002     6.0000    -0.2002     3.9652     3.6486     0.3166
  1 C      6.2491     6.0000    -0.2491     3.9468     3.6311     0.3157
  2 C      6.2195     6.0000    -0.2195     3.9681     3.6509     0.3172
  3 C      6.2146     6.0000    -0.2146     3.9899     3.6728     0.3171
  4 C      6.2115     6.0000    -0.2115     4.0078     3.7019     0.3060
  5 H      0.8898     1.0000     0.1102     0.9813     0.9305     0.0508
  6 H      0.8962     1.0000     0.1038     0.9828     0.9300     0.0528
  7 H      0.8952     1.0000     0.1048     0.9796     0.9318     0.0478
  8 H      0.8948     1.0000     0.1052     0.9770     0.9240     0.0530
  9 H      0.8899     1.0000     0.1101     0.9802     0.9305     0.0497
 10 H      0.8846     1.0000     0.1154     0.9781     0.9271     0.0510
 11 H      0.8931     1.0000     0.1069     0.9804     0.9286     0.0518
 12 H      0.8856     1.0000     0.1144     0.9784     0.9274     0.0510
 13 H      0.8842     1.0000     0.1158     0.9795     0.9322     0.0473
 14 H      0.8914     1.0000     0.1086     0.9810     0.9315     0.0495
 15 C      6.2743     6.0000    -0.2743     3.9958     3.6614     0.3344
 16 C      6.1994     6.0000    -0.1994     3.9861     3.6760     0.3100
 17 C      6.2273     6.0000    -0.2273     4.0077     3.6900     0.3177
 18 C      6.2100     6.0000    -0.2100     3.9934     3.6722     0.3212
 19 C      6.1967     6.0000    -0.1967     3.9674     3.6367     0.3307
 20 H      0.8943     1.0000     0.1057     0.9774     0.9206     0.0568
 21 H      0.8798     1.0000     0.1202     0.9778     0.9270     0.0509
 22 H      0.8894     1.0000     0.1106     0.9794     0.9270     0.0524
 23 H      0.8787     1.0000     0.1213     0.9826     0.9367     0.0458
 24 H      0.8874     1.0000     0.1126     0.9807     0.9298     0.0509
 25 H      0.8874     1.0000     0.1126     0.9752     0.9238     0.0514
 26 H      0.8872     1.0000     0.1128     0.9798     0.9277     0.0522
 27 H      0.8899     1.0000     0.1101     0.9884     0.9371     0.0513
 28 H      0.9012     1.0000     0.0988     0.9785     0.9232     0.0553
 29 H      0.9051     1.0000     0.0949     0.9983     0.9458     0.0526
 30 C      6.2135     6.0000    -0.2135     3.9814     3.6734     0.3080
 31 C      6.2394     6.0000    -0.2394     3.9728     3.6580     0.3148
 32 C      6.2296     6.0000    -0.2296     3.9825     3.6662     0.3163
 33 C      6.2058     6.0000    -0.2058     3.9866     3.6750     0.3116
 34 C      6.2159     6.0000    -0.2159     3.9966     3.6833     0.3134
 35 H      0.8821     1.0000     0.1179     0.9744     0.9255     0.0489
 36 H      0.8970     1.0000     0.1030     0.9827     0.9305     0.0522
 37 H      0.8799     1.0000     0.1201     0.9717     0.9220     0.0498
 38 H      0.8961     1.0000     0.1039     0.9726     0.9197     0.0529
 39 H      0.8894     1.0000     0.1106     0.9789     0.9276     0.0513
 40 H      0.8871     1.0000     0.1129     0.9765     0.9266     0.0499
 41 H      0.8995     1.0000     0.1005     0.9819     0.9314     0.0505
 42 H      0.8848     1.0000     0.1152     0.9777     0.9292     0.0485
 43 H      0.8902     1.0000     0.1098     0.9870     0.9381     0.0489
 44 H      0.8901     1.0000     0.1099     0.9773     0.9259     0.0514
 45 C      6.2701     6.0000    -0.2701     3.9900     3.6625     0.3275
 46 C      6.2056     6.0000    -0.2056     3.9776     3.6583     0.3193
 47 C      6.2302     6.0000    -0.2302     3.9882     3.6681     0.3202
 48 C      6.2344     6.0000    -0.2344     3.9854     3.6665     0.3189
 49 C      6.1761     6.0000    -0.1761     3.9511     3.6309     0.3202
 50 H      0.8854     1.0000     0.1146     0.9699     0.9161     0.0538
 51 H      0.8882     1.0000     0.1118     0.9751     0.9200     0.0550
 52 H      0.8875     1.0000     0.1125     0.9777     0.9254     0.0524
 53 H      0.8827     1.0000     0.1173     0.9754     0.9233     0.0521
 54 H      0.8783     1.0000     0.1217     0.9759     0.9247     0.0512
 55 H      0.8935     1.0000     0.1065     0.9761     0.9232     0.0529
 56 H      0.8926     1.0000     0.1074     0.9770     0.9240     0.0529
 57 H      0.8870     1.0000     0.1130     0.9725     0.9226     0.0499
 58 H      0.8782     1.0000     0.1218     0.9783     0.9280     0.0503
 59 H      0.9159     1.0000     0.0841     1.0043     0.9476     0.0567
 60 C      6.2193     6.0000    -0.2193     4.0075     3.6920     0.3155
 61 C      6.2231     6.0000    -0.2231     4.0103     3.6924     0.3179
 62 C      6.1922     6.0000    -0.1922     3.9468     3.6304     0.3165
 63 C      6.2277     6.0000    -0.2277     3.9968     3.6790     0.3178
 64 C      6.2216     6.0000    -0.2216     3.9906     3.6768     0.3138
 65 H      0.8875     1.0000     0.1125     0.9763     0.9251     0.0513
 66 H      0.8775     1.0000     0.1225     0.9707     0.9182     0.0525
 67 H      0.8902     1.0000     0.1098     0.9801     0.9264     0.0537
 68 H      0.8911     1.0000     0.1089     0.9782     0.9270     0.0513
 69 H      0.8927     1.0000     0.1073     0.9826     0.9329     0.0497
 70 H      0.8992     1.0000     0.1008     0.9783     0.9242     0.0540
 71 H      0.9033     1.0000     0.0967     0.9739     0.9192     0.0548
 72 H      0.8842     1.0000     0.1158     0.9822     0.9346     0.0475
 73 H      0.8917     1.0000     0.1083     0.9814     0.9325     0.0489
 74 H      0.8897     1.0000     0.1103     0.9761     0.9242     0.0519
 75 C      6.2263     6.0000    -0.2263     3.9705     3.6540     0.3165
 76 C      6.2233     6.0000    -0.2233     3.9775     3.6604     0.3172
 77 C      6.2096     6.0000    -0.2096     3.9755     3.6597     0.3158
 78 C      6.2531     6.0000    -0.2531     3.9665     3.6390     0.3276
 79 C      6.1915     6.0000    -0.1915     3.9528     3.6369     0.3159
 80 H      0.8948     1.0000     0.1052     0.9778     0.9281     0.0497
 81 H      0.8829     1.0000     0.1171     0.9786     0.9285     0.0501
 82 H      0.8847     1.0000     0.1153     0.9779     0.9261     0.0518
 83 H      0.8913     1.0000     0.1087     0.9765     0.9235     0.0530
 84 H      0.8896     1.0000     0.1104     0.9791     0.9294     0.0497
 85 H      0.8864     1.0000     0.1136     0.9793     0.9303     0.0491
 86 H      0.8915     1.0000     0.1085     0.9757     0.9232     0.0525
 87 H      0.8770     1.0000     0.1230     0.9763     0.9257     0.0505
 88 H      0.8951     1.0000     0.1049     0.9919     0.9415     0.0504
 89 H      0.8977     1.0000     0.1023     0.9808     0.9301     0.0507

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8913 B(  0-C ,  4-C ) :   0.9235 B(  0-C ,  5-H ) :   0.9422 
B(  0-C ,  6-H ) :   0.9370 B(  1-C ,  2-C ) :   0.8947 B(  1-C ,  7-H ) :   0.9524 
B(  1-C ,  8-H ) :   0.9413 B(  2-C ,  3-C ) :   0.9080 B(  2-C ,  9-H ) :   0.9528 
B(  2-C , 10-H ) :   0.9353 B(  3-C ,  4-C ) :   0.9278 B(  3-C , 11-H ) :   0.9391 
B(  3-C , 12-H ) :   0.9342 B(  4-C , 13-H ) :   0.9441 B(  4-C , 14-H ) :   0.9402 
B( 15-C , 16-C ) :   0.9071 B( 15-C , 19-C ) :   0.9103 B( 15-C , 20-H ) :   0.9291 
B( 15-C , 21-H ) :   0.9417 B( 16-C , 17-C ) :   0.9269 B( 16-C , 22-H ) :   0.9350 
B( 16-C , 23-H ) :   0.9466 B( 17-C , 18-C ) :   0.9138 B( 17-C , 24-H ) :   0.9408 
B( 17-C , 25-H ) :   0.9359 B( 18-C , 19-C ) :   0.9098 B( 18-C , 26-H ) :   0.9367 
B( 18-C , 27-H ) :   0.9422 B( 19-C , 28-H ) :   0.9301 B( 19-C , 29-H ) :   0.9241 
B( 30-C , 31-C ) :   0.9167 B( 30-C , 34-C ) :   0.9149 B( 30-C , 35-H ) :   0.9454 
B( 30-C , 36-H ) :   0.9373 B( 31-C , 32-C ) :   0.9088 B( 31-C , 37-H ) :   0.9382 
B( 31-C , 38-H ) :   0.9406 B( 32-C , 33-C ) :   0.9166 B( 32-C , 39-H ) :   0.9371 
B( 32-C , 40-H ) :   0.9418 B( 33-C , 34-C ) :   0.9142 B( 33-C , 41-H ) :   0.9459 
B( 33-C , 42-H ) :   0.9373 B( 34-C , 43-H ) :   0.9460 B( 34-C , 44-H ) :   0.9350 
B( 45-C , 46-C ) :   0.9084 B( 45-C , 49-C ) :   0.9072 B( 45-C , 50-H ) :   0.9414 
B( 45-C , 51-H ) :   0.9282 B( 46-C , 47-C ) :   0.9215 B( 46-C , 52-H ) :   0.9313 
B( 46-C , 53-H ) :   0.9402 B( 47-C , 48-C ) :   0.9064 B( 47-C , 54-H ) :   0.9310 
B( 47-C , 55-H ) :   0.9412 B( 48-C , 49-C ) :   0.9164 B( 48-C , 56-H ) :   0.9382 
B( 48-C , 57-H ) :   0.9445 B( 49-C , 58-H ) :   0.9320 B( 49-C , 59-H ) :   0.9283 
B( 60-C , 61-C ) :   0.9358 B( 60-C , 64-C ) :   0.9215 B( 60-C , 65-H ) :   0.9252 
B( 60-C , 66-H ) :   0.9377 B( 61-C , 62-C ) :   0.9178 B( 61-C , 67-H ) :   0.9297 
B( 61-C , 68-H ) :   0.9285 B( 62-C , 63-C ) :   0.9078 B( 62-C , 69-H ) :   0.9393 
B( 62-C , 70-H ) :   0.9257 B( 63-C , 64-C ) :   0.9192 B( 63-C , 71-H ) :   0.9368 
B( 63-C , 72-H ) :   0.9357 B( 64-C , 73-H ) :   0.9456 B( 64-C , 74-H ) :   0.9234 
B( 75-C , 76-C ) :   0.9078 B( 75-C , 79-C ) :   0.8984 B( 75-C , 80-H ) :   0.9540 
B( 75-C , 81-H ) :   0.9317 B( 76-C , 77-C ) :   0.9233 B( 76-C , 82-H ) :   0.9307 
B( 76-C , 83-H ) :   0.9401 B( 77-C , 78-C ) :   0.8925 B( 77-C , 84-H ) :   0.9376 
B( 77-C , 85-H ) :   0.9423 B( 78-C , 79-C ) :   0.9021 B( 78-C , 86-H ) :   0.9348 
B( 78-C , 87-H ) :   0.9376 B( 79-C , 88-H ) :   0.9382 B( 79-C , 89-H ) :   0.9477 



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

Total time                : 1729.024 sec
Integral trafo            :   20.571 sec (  1.2%)
FC preparation            :   40.357 sec (  2.3%)
I/O of integrals          :    0.562 sec (  0.0%)
K(i,j) Operators          :   99.812 sec (  5.8%)
T(i,j) pair energies      :    8.108 sec (  0.5%)
V-calculation             :    0.145 sec (  0.0%)
V**(-1/2)                 :    1.074 sec (  0.1%)
Gamma(ia|P)               :   92.121 sec (  5.3%)
Gamma-Trafo               :    6.737 sec (  0.4%)
D(virtual)                :    2.756 sec (  0.2%)
D(internal)               :  233.960 sec ( 13.5%)
W(virtual)                :    5.509 sec (  0.3%)
W(internal)               :  568.192 sec ( 32.9%)
L(virtual)                :   78.878 sec (  4.6%)
L(internal)               :    3.253 sec (  0.2%)
G(D)                      :   20.710 sec (  1.2%)
G(Z)                      :   21.578 sec (  1.2%)
Z-Vector Solution         :   53.223 sec (  3.1%)
3-Index Derivative        :  110.849 sec (  6.4%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   21.994 sec (  1.3%)
Separable Gradient (COSX) :  171.011 sec (  9.9%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.263474044 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01767590  -0.01416860  -0.00425084
  1:  -0.05667201   0.02628869  -0.00875268
  2:  -0.02355114   0.00196142   0.00247077
  3:   0.00426387  -0.02674104  -0.02448130
  4:  -0.03021748  -0.00920681  -0.01154755
  5:  -0.00116178   0.01895355   0.02285387
  6:  -0.01925496   0.01262395  -0.00537744
  7:   0.04469933  -0.03972049  -0.00060322
  8:   0.01533709   0.00733331  -0.00985040
  9:   0.02421698   0.00097604  -0.01029911
 10:  -0.00378580  -0.00377980   0.00658266
 11:  -0.00805742   0.01796027   0.01022896
 12:   0.01217007  -0.00802012   0.00480683
 13:   0.03722390   0.00366725   0.01983462
 14:  -0.01260110   0.01084712   0.00818609
 15:   0.04071906   0.03543342  -0.02043677
 16:  -0.05254533  -0.03842824  -0.02261556
 17:  -0.00397655   0.02665778  -0.00500817
 18:  -0.00390362   0.00450434  -0.00918212
 19:  -0.01285297  -0.05802397   0.01036134
 20:  -0.02977051   0.00404604   0.01836267
 21:  -0.01165828  -0.00840350   0.00269904
 22:  -0.00225301   0.00912152   0.00136188
 23:   0.05448735   0.01771540   0.01763365
 24:   0.00306798  -0.00705192   0.00337845
 25:   0.00837047  -0.01026312   0.00291222
 26:   0.01078337  -0.00229773  -0.01120081
 27:   0.00056957  -0.00475030   0.00192409
 28:   0.00715639   0.02570658  -0.00067894
 29:  -0.01150123   0.00486493   0.01344534
 30:   0.03364911   0.00324128  -0.01066696
 31:  -0.06230164   0.00449380  -0.00968025
 32:   0.00912213   0.00842997  -0.00426484
 33:  -0.00074195  -0.02085239  -0.01710741
 34:  -0.03128386  -0.02242757   0.01121669
 35:  -0.00416356  -0.01185808   0.01276555
 36:   0.01633308   0.00234442   0.00682076
 37:   0.01842127   0.00788306  -0.00462255
 38:   0.00089958   0.00834325   0.00284887
 39:  -0.00008258  -0.00971431  -0.00292755
 40:  -0.00622333   0.00037915   0.01137065
 41:   0.00650644   0.01931982  -0.00579879
 42:  -0.00901564  -0.00222555   0.01529612
 43:   0.02948915   0.00593590  -0.00162580
 44:   0.00106571   0.00772734  -0.00445686
 45:  -0.02084403   0.02587173  -0.00675788
 46:  -0.02728719  -0.00927328   0.00535814
 47:   0.01928118   0.00568145  -0.01182305
 48:  -0.00647834  -0.00799203   0.02085475
 49:   0.02882584   0.00306382  -0.02862564
 50:   0.01115044   0.00312690   0.02344074
 51:   0.01214143  -0.02556737  -0.01208408
 52:   0.00924373  -0.00072473  -0.00184748
 53:   0.00367420  -0.00629785   0.02050262
 54:  -0.01479326   0.01071651  -0.01295978
 55:  -0.01011732   0.00344810   0.00922652
 56:  -0.00278475   0.01031191  -0.01164758
 57:   0.01909702   0.00668584  -0.00369698
 58:  -0.00161430   0.00049736  -0.01203929
 59:  -0.02100996  -0.01962845   0.02250249
 60:  -0.04093247   0.03500673   0.01376777
 61:   0.00150933  -0.02127829   0.00295042
 62:   0.00795294  -0.01722405  -0.03816434
 63:  -0.02215473   0.01063030   0.03858062
 64:   0.03751500  -0.01816141  -0.02288836
 65:   0.00146859  -0.00540191   0.01219108
 66:   0.00076508   0.00445501  -0.01902201
 67:   0.00965371   0.01995564  -0.02838569
 68:  -0.00407491  -0.00558230   0.01633481
 69:   0.00678953  -0.01802211  -0.00078989
 70:  -0.01473119  -0.00393882   0.02494091
 71:   0.00812976   0.00012026  -0.02050219
 72:   0.02458046   0.00653100  -0.00152588
 73:   0.00485719   0.01812741   0.01675468
 74:  -0.01870593  -0.00529313   0.00365072
 75:  -0.01255723  -0.02098476  -0.00306286
 76:   0.01496844   0.00991692  -0.00384591
 77:  -0.03946060  -0.00018634   0.01917396
 78:   0.00322404   0.02661921  -0.00948443
 79:   0.03677173  -0.01055712  -0.01800857
 80:   0.01299711   0.01007737   0.01893843
 81:   0.00443558   0.00160670  -0.01393695
 82:   0.00628478  -0.01582061   0.00677646
 83:  -0.01640217   0.01698023  -0.00352940
 84:  -0.00531300  -0.00757537  -0.01337863
 85:   0.01557214  -0.00732042   0.00083653
 86:   0.00476645  -0.00386052  -0.00197965
 87:   0.00202515   0.01030156  -0.00655495
 88:  -0.01510717   0.00071828   0.00742768
 89:  -0.01237420  -0.00891786   0.02014560

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.284234
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.263474043857
-------------------------   --------------------


                            ***************************************
                            *     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  = (32.292489, 47.703824 37.799841)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.06461      -0.80750      -0.35294
Nuclear contribution   :     -0.18477       0.81941       0.27314
                        -----------------------------------------
Total Dipole Moment    :     -0.12016       0.01190      -0.07981
                        -----------------------------------------
Magnitude (a.u.)       :      0.14474
Magnitude (Debye)      :      0.36789



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003200     0.002013     0.001564 
Rotational constants in MHz :    95.921752    60.343359    46.895415 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.064349    -0.067723    -0.110552 
x,y,z [Debye]:    -0.163561    -0.172139    -0.281000 

 

                         *** 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  = (32.292489, 47.703824 37.799841)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.06498      -0.80594      -0.35245
Nuclear contribution   :     -0.18477       0.81941       0.27314
                        -----------------------------------------
Total Dipole Moment    :     -0.11979       0.01347      -0.07931
                        -----------------------------------------
Magnitude (a.u.)       :      0.14429
Magnitude (Debye)      :      0.36676



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003200     0.002013     0.001564 
Rotational constants in MHz :    95.921752    60.343359    46.895415 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.065595    -0.067072    -0.109631 
x,y,z [Debye]:    -0.166729    -0.170483    -0.278660 

 

                           *** 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  = (32.292489, 47.703824 37.799841)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.08856      -0.78995      -0.32951
Nuclear contribution   :     -0.18477       0.81941       0.27314
                        -----------------------------------------
Total Dipole Moment    :     -0.09621       0.02946      -0.05637
                        -----------------------------------------
Magnitude (a.u.)       :      0.11533
Magnitude (Debye)      :      0.29315



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003200     0.002013     0.001564 
Rotational constants in MHz :    95.921752    60.343359    46.895415 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.069197    -0.050472    -0.077236 
x,y,z [Debye]:    -0.175884    -0.128289    -0.196319 

 

Timings for individual modules:

Sum of individual times         ...     1967.645 sec (=  32.794 min)
GTO integral calculation        ...        5.443 sec (=   0.091 min)   0.3 %
SCF iterations                  ...      229.594 sec (=   3.827 min)  11.7 %
MP2 module                      ...     1732.608 sec (=  28.877 min)  88.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 53 seconds 888 msec
