
                                 *****************
                                 * 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  21.34  20.96  19.66  #1
| 14>   C  20.82  22.01  20.67  #2
| 15>   C  19.3  21.89  20.75  #3
| 16>   C  18.88  20.92  19.68  #4
| 17>   C  20.1  20.12  19.11  #5
| 18>   H  22.05  20.28  20.13  #6
| 19>   H  21.82  21.54  18.85  #7
| 20>   H  21.01  23.05  20.33  #8
| 21>   H  21.29  21.83  21.64  #9
| 22>   H  18.84  22.83  20.67  #10
| 23>   H  19.01  21.46  21.69  #11
| 24>   H  18.4  21.48  18.89  #12
| 25>   H  18.09  20.25  20.1  #13
| 26>   H  20.11  20.13  18.04  #14
| 27>   H  20.19  19.04  19.39  #15
| 28>   C  22.29  15.71  17.5  #16
| 29>   C  23.41  15.34  18.45  #17
| 30>   C  23.74  16.49  19.34  #18
| 31>   C  22.55  17.46  19.32  #19
| 32>   C  21.56  16.92  18.2  #20
| 33>   H  21.57  14.83  17.54  #21
| 34>   H  22.74  15.91  16.54  #22
| 35>   H  24.26  15.03  17.85  #23
| 36>   H  23.25  14.38  18.98  #24
| 37>   H  24.64  16.98  18.94  #25
| 38>   H  23.89  16.24  20.34  #26
| 39>   H  23.1  18.38  19  #27
| 40>   H  22.28  17.6  20.37  #28
| 41>   H  21.3  17.67  17.41  #29
| 42>   H  20.54  16.6  18.65  #30
| 43>   C  27.97  15.05  14.09  #31
| 44>   C  27.08  16.08  13.38  #32
| 45>   C  25.79  15.97  14.13  #33
| 46>   C  25.77  14.65  14.99  #34
| 47>   C  27.18  14.09  14.87  #35
| 48>   H  28.46  15.69  14.76  #36
| 49>   H  28.79  14.63  13.5  #37
| 50>   H  26.97  15.88  12.29  #38
| 51>   H  27.63  17.03  13.49  #39
| 52>   H  24.93  15.92  13.46  #40
| 53>   H  25.54  16.86  14.78  #41
| 54>   H  25.06  13.92  14.59  #42
| 55>   H  25.46  14.83  16.04  #43
| 56>   H  27.06  13.13  14.42  #44
| 57>   H  27.67  13.86  15.78  #45
| 58>   C  24.4  11.4  17.48  #46
| 59>   C  25.09  11.12  18.8  #47
| 60>   C  24.26  10.13  19.59  #48
| 61>   C  23.02  9.75  18.79  #49
| 62>   C  23.01  10.65  17.49  #50
| 63>   H  24.99  10.96  16.69  #51
| 64>   H  24.24  12.44  17.32  #52
| 65>   H  25.39  12.07  19.23  #53
| 66>   H  25.98  10.57  18.44  #54
| 67>   H  23.85  10.7  20.42  #55
| 68>   H  24.86  9.28  19.86  #56
| 69>   H  22.07  9.91  19.32  #57
| 70>   H  23.07  8.73  18.37  #58
| 71>   H  22.19  11.42  17.55  #59
| 72>   H  22.88  9.92  16.66  #60
| 73>   C  22.85  12.87  24.14  #61
| 74>   C  24.08  13.69  24.44  #62
| 75>   C  24.73  14.03  23.09  #63
| 76>   C  23.71  13.62  21.97  #64
| 77>   C  22.7  12.68  22.6  #65
| 78>   H  21.94  13.31  24.59  #66
| 79>   H  23.06  11.97  24.57  #67
| 80>   H  24.76  13.06  24.98  #68
| 81>   H  23.75  14.45  25.12  #69
| 82>   H  25.73  13.62  22.96  #70
| 83>   H  24.81  15.15  23.09  #71
| 84>   H  24.21  13.05  21.15  #72
| 85>   H  23.18  14.48  21.42  #73
| 86>   H  22.94  11.68  22.36  #74
| 87>   H  21.65  12.86  22.27  #75
| 88>   C  24.77  22.36  20.48  #76
| 89>   C  24.94  22.68  22.01  #77
| 90>   C  24.49  21.36  22.68  #78
| 91>   C  24.83  20.24  21.59  #79
| 92>   C  25.22  20.96  20.28  #80
| 93>   H  25.32  23.06  19.89  #81
| 94>   H  23.77  22.34  20.12  #82
| 95>   H  24.2  23.52  22.25  #83
| 96>   H  25.96  22.84  22.45  #84
| 97>   H  23.42  21.3  22.83  #85
| 98>   H  25.12  21.04  23.54  #86
| 99>   H  23.97  19.62  21.36  #87
|100>   H  25.62  19.59  21.97  #88
|101>   H  24.71  20.39  19.5  #89
|102>   H  26.25  20.86  20.13  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     21.340000   20.960000   19.660000
  C     20.820000   22.010000   20.670000
  C     19.300000   21.890000   20.750000
  C     18.880000   20.920000   19.680000
  C     20.100000   20.120000   19.110000
  H     22.050000   20.280000   20.130000
  H     21.820000   21.540000   18.850000
  H     21.010000   23.050000   20.330000
  H     21.290000   21.830000   21.640000
  H     18.840000   22.830000   20.670000
  H     19.010000   21.460000   21.690000
  H     18.400000   21.480000   18.890000
  H     18.090000   20.250000   20.100000
  H     20.110000   20.130000   18.040000
  H     20.190000   19.040000   19.390000
  C     22.290000   15.710000   17.500000
  C     23.410000   15.340000   18.450000
  C     23.740000   16.490000   19.340000
  C     22.550000   17.460000   19.320000
  C     21.560000   16.920000   18.200000
  H     21.570000   14.830000   17.540000
  H     22.740000   15.910000   16.540000
  H     24.260000   15.030000   17.850000
  H     23.250000   14.380000   18.980000
  H     24.640000   16.980000   18.940000
  H     23.890000   16.240000   20.340000
  H     23.100000   18.380000   19.000000
  H     22.280000   17.600000   20.370000
  H     21.300000   17.670000   17.410000
  H     20.540000   16.600000   18.650000
  C     27.970000   15.050000   14.090000
  C     27.080000   16.080000   13.380000
  C     25.790000   15.970000   14.130000
  C     25.770000   14.650000   14.990000
  C     27.180000   14.090000   14.870000
  H     28.460000   15.690000   14.760000
  H     28.790000   14.630000   13.500000
  H     26.970000   15.880000   12.290000
  H     27.630000   17.030000   13.490000
  H     24.930000   15.920000   13.460000
  H     25.540000   16.860000   14.780000
  H     25.060000   13.920000   14.590000
  H     25.460000   14.830000   16.040000
  H     27.060000   13.130000   14.420000
  H     27.670000   13.860000   15.780000
  C     24.400000   11.400000   17.480000
  C     25.090000   11.120000   18.800000
  C     24.260000   10.130000   19.590000
  C     23.020000    9.750000   18.790000
  C     23.010000   10.650000   17.490000
  H     24.990000   10.960000   16.690000
  H     24.240000   12.440000   17.320000
  H     25.390000   12.070000   19.230000
  H     25.980000   10.570000   18.440000
  H     23.850000   10.700000   20.420000
  H     24.860000    9.280000   19.860000
  H     22.070000    9.910000   19.320000
  H     23.070000    8.730000   18.370000
  H     22.190000   11.420000   17.550000
  H     22.880000    9.920000   16.660000
  C     22.850000   12.870000   24.140000
  C     24.080000   13.690000   24.440000
  C     24.730000   14.030000   23.090000
  C     23.710000   13.620000   21.970000
  C     22.700000   12.680000   22.600000
  H     21.940000   13.310000   24.590000
  H     23.060000   11.970000   24.570000
  H     24.760000   13.060000   24.980000
  H     23.750000   14.450000   25.120000
  H     25.730000   13.620000   22.960000
  H     24.810000   15.150000   23.090000
  H     24.210000   13.050000   21.150000
  H     23.180000   14.480000   21.420000
  H     22.940000   11.680000   22.360000
  H     21.650000   12.860000   22.270000
  C     24.770000   22.360000   20.480000
  C     24.940000   22.680000   22.010000
  C     24.490000   21.360000   22.680000
  C     24.830000   20.240000   21.590000
  C     25.220000   20.960000   20.280000
  H     25.320000   23.060000   19.890000
  H     23.770000   22.340000   20.120000
  H     24.200000   23.520000   22.250000
  H     25.960000   22.840000   22.450000
  H     23.420000   21.300000   22.830000
  H     25.120000   21.040000   23.540000
  H     23.970000   19.620000   21.360000
  H     25.620000   19.590000   21.970000
  H     24.710000   20.390000   19.500000
  H     26.250000   20.860000   20.130000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   40.326756   39.608660   37.152016
   1 C     6.0000    0    12.011   39.344098   41.592872   39.060639
   2 C     6.0000    0    12.011   36.471714   41.366105   39.211817
   3 C     6.0000    0    12.011   35.678029   39.533071   37.189810
   4 C     6.0000    0    12.011   37.983495   38.021290   36.112666
   5 H     1.0000    0     1.008   41.668461   38.323646   38.040187
   6 H     1.0000    0     1.008   41.233824   40.704701   35.621338
   7 H     1.0000    0     1.008   39.703146   43.558187   38.418132
   8 H     1.0000    0     1.008   40.232269   41.252722   40.893674
   9 H     1.0000    0     1.008   35.602440   43.142448   39.060639
  10 H     1.0000    0     1.008   35.923694   40.553523   40.988160
  11 H     1.0000    0     1.008   34.770961   40.591317   35.696927
  12 H     1.0000    0     1.008   34.185146   38.266954   37.983495
  13 H     1.0000    0     1.008   38.002393   38.040187   34.090659
  14 H     1.0000    0     1.008   38.153571   35.980386   36.641790
  15 C     6.0000    0    12.011   42.121996   29.687598   33.070207
  16 C     6.0000    0    12.011   44.238489   28.988399   34.865447
  17 C     6.0000    0    12.011   44.862098   31.161584   36.547303
  18 C     6.0000    0    12.011   42.613324   32.994618   36.509509
  19 C     6.0000    0    12.011   40.742495   31.974166   34.393016
  20 H     1.0000    0     1.008   40.761393   28.024639   33.145796
  21 H     1.0000    0     1.008   42.972372   30.065543   31.256070
  22 H     1.0000    0     1.008   45.844756   28.402584   33.731611
  23 H     1.0000    0     1.008   43.936133   27.174262   35.867002
  24 H     1.0000    0     1.008   46.562852   32.087550   35.791413
  25 H     1.0000    0     1.008   45.145557   30.689152   38.437030
  26 H     1.0000    0     1.008   43.652674   34.733166   35.904797
  27 H     1.0000    0     1.008   42.103098   33.259180   38.493721
  28 H     1.0000    0     1.008   40.251167   33.391461   32.900132
  29 H     1.0000    0     1.008   38.814975   31.369454   35.243392
  30 C     6.0000    0    12.011   52.855640   28.440378   26.626241
  31 C     6.0000    0    12.011   51.173784   30.386796   25.284536
  32 C     6.0000    0    12.011   48.736037   30.178926   26.701830
  33 C     6.0000    0    12.011   48.698242   27.684488   28.326995
  34 C     6.0000    0    12.011   51.362756   26.626241   28.100228
  35 H     1.0000    0     1.008   53.781606   29.649803   27.892358
  36 H     1.0000    0     1.008   54.405215   27.646693   25.511303
  37 H     1.0000    0     1.008   50.965914   30.008851   23.224734
  38 H     1.0000    0     1.008   52.213133   32.182036   25.492406
  39 H     1.0000    0     1.008   47.110873   30.084440   25.435714
  40 H     1.0000    0     1.008   48.263605   31.860783   27.930152
  41 H     1.0000    0     1.008   47.356537   26.304988   27.571104
  42 H     1.0000    0     1.008   48.112427   28.024639   30.311207
  43 H     1.0000    0     1.008   51.135989   24.812104   27.249851
  44 H     1.0000    0     1.008   52.288722   26.191604   29.819878
  45 C     6.0000    0    12.011   46.109318   21.542878   33.032413
  46 C     6.0000    0    12.011   47.413229   21.013755   35.526851
  47 C     6.0000    0    12.011   45.844756   19.142926   37.019735
  48 C     6.0000    0    12.011   43.501496   18.424830   35.507954
  49 C     6.0000    0    12.011   43.482598   20.125583   33.051310
  50 H     1.0000    0     1.008   47.224256   20.711398   31.539529
  51 H     1.0000    0     1.008   45.806961   23.508193   32.730057
  52 H     1.0000    0     1.008   47.980147   22.808994   36.339434
  53 H     1.0000    0     1.008   49.095085   19.974405   34.846550
  54 H     1.0000    0     1.008   45.069968   20.220070   38.588208
  55 H     1.0000    0     1.008   46.978592   17.536659   37.529961
  56 H     1.0000    0     1.008   41.706256   18.727186   36.509509
  57 H     1.0000    0     1.008   43.595982   16.497309   34.714269
  58 H     1.0000    0     1.008   41.933023   21.580672   33.164694
  59 H     1.0000    0     1.008   43.236934   18.746083   31.482837
  60 C     6.0000    0    12.011   43.180242   24.320775   45.617989
  61 C     6.0000    0    12.011   45.504605   25.870351   46.184907
  62 C     6.0000    0    12.011   46.732927   26.512858   43.633776
  63 C     6.0000    0    12.011   44.805407   25.738070   41.517283
  64 C     6.0000    0    12.011   42.896783   23.961727   42.707811
  65 H     1.0000    0     1.008   41.460591   25.152255   46.468366
  66 H     1.0000    0     1.008   43.577085   22.620022   46.430571
  67 H     1.0000    0     1.008   46.789619   24.679823   47.205359
  68 H     1.0000    0     1.008   44.880996   27.306543   47.469920
  69 H     1.0000    0     1.008   48.622653   25.738070   43.388112
  70 H     1.0000    0     1.008   46.884105   28.629351   43.633776
  71 H     1.0000    0     1.008   45.750270   24.660926   39.967708
  72 H     1.0000    0     1.008   43.803852   27.363234   40.477934
  73 H     1.0000    0     1.008   43.350318   22.072001   42.254276
  74 H     1.0000    0     1.008   40.912571   24.301878   42.084201
  75 C     6.0000    0    12.011   46.808516   42.254276   38.701591
  76 C     6.0000    0    12.011   47.129770   42.858989   41.592872
  77 C     6.0000    0    12.011   46.279393   40.364550   42.858989
  78 C     6.0000    0    12.011   46.921900   38.248057   40.799187
  79 C     6.0000    0    12.011   47.658893   39.608660   38.323646
  80 H     1.0000    0     1.008   47.847866   43.577085   37.586653
  81 H     1.0000    0     1.008   44.918790   42.216482   38.021290
  82 H     1.0000    0     1.008   45.731372   44.446359   42.046406
  83 H     1.0000    0     1.008   49.057290   43.161345   42.424352
  84 H     1.0000    0     1.008   44.257386   40.251167   43.142448
  85 H     1.0000    0     1.008   47.469920   39.759838   44.484153
  86 H     1.0000    0     1.008   45.296735   37.076427   40.364550
  87 H     1.0000    0     1.008   48.414784   37.019735   41.517283
  88 H     1.0000    0     1.008   46.695133   38.531516   36.849660
  89 H     1.0000    0     1.008   49.605311   39.419687   38.040187

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.546932448428     0.00000000     0.00000000
 C      2   1   0     1.526826774719   108.39154340     0.00000000
 C      3   2   1     1.504061168969   106.94223742   352.66172481
 C      4   3   2     1.566301375853   111.76403442    13.89964570
 H      1   2   3     1.089678851772   111.16077997   238.44407031
 H      1   2   3     1.105848090833   105.55362745   117.85362940
 H      2   1   3     1.110540408990   112.22505913   244.41789496
 H      2   1   3     1.092794582710   108.85430387   121.60978232
 H      3   2   1     1.049571341072   111.21885738   228.05545591
 H      3   2   1     1.073592101312   110.25926485   108.42398578
 H      4   3   2     1.080786750474   108.05083335   252.54488324
 H      4   3   2     1.117765628385   108.45872188   138.36191030
 H      5   4   3     1.070093453863   111.49307016   229.00595157
 H      5   4   3     1.119330156835   117.67176831   107.66993747
 C     15   5   4     4.367035607824   131.76991586   157.93966143
 C     16  15   5     1.514529629951   105.68962808   112.25506576
 C     17  16  15     1.491140503105   110.46478974   337.70031378
 C     18  17  16     1.535382688453   107.93460837    18.89575224
 C     16  15   5     1.577022510936     1.24026030    88.19500893
 H     16  15   5     1.137717012266   105.68005651   223.11533502
 H     16  15   5     1.078934659745   116.37817099   353.48515377
 H     17  16  15     1.085633455638   107.58304368   215.00510897
 H     17  16  15     1.108196733437   113.88176729   108.18038108
 H     18  17  16     1.100045453606   107.91233657   259.62238048
 H     18  17  16     1.041633332800   114.82023603   136.86605633
 H     19  18  17     1.118615215344    98.17756888   235.85707502
 H     19  18  17     1.093160555454   105.05984034   125.79795587
 H     20  16  22     1.119910710727   107.95012121    21.49396472
 H     20  16  22     1.159870682447   111.56792610   136.04292964
 C     23  17  16     5.282243841399   160.42967432    48.24107969
 C     31  23  17     1.535284989831    85.67420102   342.63637109
 C     32  31  23     1.496228592161   102.63054396   346.50044052
 C     33  32  31     1.575563391298   110.25162205   344.64998556
 C     31  23  17     1.467685252362    40.63951505   211.19937115
 H     31  23  17     1.048141211860    82.85645011    82.31566031
 H     31  23  17     1.094029250066   155.34738927   188.55236727
 H     32  31  23     1.113642671596   112.91789457   224.41568338
 H     32  31  23     1.103222552344   104.03982141   108.11237282
 H     33  32  31     1.091329464461   112.02698588   226.03361907
 H     33  32  31     1.130088492110   114.90683199   109.71170282
 H     34  33  32     1.094074951729   111.57256984   250.02631114
 H     34  33  32     1.109504393862   112.59344848   131.18368834
 H     35  31  23     1.067005154627   115.14412445   156.38961636
 H     35  31  23     1.058820098034   110.47137063   272.08213816
 C     24  17  16     3.528866673594   118.76349601    88.98900418
 C     46  24  17     1.515552704461    86.22517702   128.33413055
 C     47  46  24     1.514298517466   109.00320394   100.57518796
 C     48  47  46     1.523811011904   109.58270803     0.17880496
 C     46  24  17     1.579461933698    96.40211468   235.94935932
 H     46  24  17     1.079722186491   146.43009602    10.41592368
 H     46  24  17     1.064330775652    35.87971139   350.53240761
 H     47  46  24     1.085080642164   108.01547888   327.16673745
 H     47  46  24     1.106435718874   100.05954413   212.16302078
 H     48  47  46     1.087152243248   105.20234519   250.07114897
 H     48  47  46     1.074895343743   110.00335500   124.84427281
 H     49  48  47     1.099545360592   114.43920105   235.06143471
 H     49  48  47     1.104219181141   113.15351122   106.69559660
 H     50  46  24     1.126454615153   108.44411530    22.27169454
 H     50  46  24     1.112969002264   114.17497125   150.25432119
 C     55  48  47     4.421232859735   170.06674740   275.60336765
 C     61  55  48     1.508409758653   104.46102930    45.71038687
 C     62  61  55     1.536424420530   106.88917210    30.42905302
 C     63  62  61     1.569362928070   107.11511019    10.41010542
 C     64  63  62     1.516772890053   107.35392393   342.83721647
 H     61  55  48     1.106435718874   136.33700613   191.70918595
 H     61  55  48     1.019313494466    82.81831890   303.88550149
 H     62  61  55     1.072800074571   107.32156230   275.11563845
 H     62  61  55     1.071867529128   105.10412154   161.46191637
 H     63  62  61     1.088577052854   114.21866821   242.61430012
 H     63  62  61     1.122853507809   104.52914458   124.71091161
 H     64  63  62     1.116825859299   111.49056421   226.35343374
 H     64  63  62     1.150217370761   116.44909918   107.66034232
 H     65  64  63     1.056030302596   109.94543973   259.71963170
 H     65  64  63     1.115257817726   113.82834755   139.14678885
 C      6   1   2     3.441990703067   100.46575499   287.54833175
 C     76   6   1     1.572323122008   107.90122482   109.17273606
 C     77  76   6     1.547191003076   102.49205775    34.26009890
 C     78  77  76     1.599406139791   103.91514326    28.26116792
 C     76   6   1     1.484082207966    69.86991614   211.09385354
 H     76   6   1     1.067988763986   138.31997853   313.17402128
 H     76   6   1     1.063014581273    37.88901038   359.94046321
 H     77  76   6     1.144901742509   106.46442530   278.39293318
 H     77  76   6     1.122319027728   120.58193311   147.09878873
 H     78  77  76     1.082127534073   113.26106062   274.39469764
 H     78  77  76     1.113058848399   114.53476482   138.45249485
 H     79  78  77     1.084850220076   112.09669348   233.42692363
 H     79  78  77     1.091329464461   109.49119436   113.72418173
 H     80  76   6     1.092428487362   116.54345259    44.11438659
 H     80  76   6     1.045657687774   114.09335291   170.98127735

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.923278675206     0.00000000     0.00000000
 C      2   1   0     2.885284458158   108.39154340     0.00000000
 C      3   2   1     2.842263698017   106.94223742   352.66172481
 C      4   3   2     2.959880643547   111.76403442    13.89964570
 H      1   2   3     2.059194603776   111.16077997   238.44407031
 H      1   2   3     2.089750037395   105.55362745   117.85362940
 H      2   1   3     2.098617233644   112.22505913   244.41789496
 H      2   1   3     2.065082481954   108.85430387   121.60978232
 H      3   2   1     1.983402392639   111.21885738   228.05545591
 H      3   2   1     2.028795051021   110.25926485   108.42398578
 H      4   3   2     2.042390967566   108.05083335   252.54488324
 H      4   3   2     2.112270919559   108.45872188   138.36191030
 H      5   4   3     2.022183565503   111.49307016   229.00595157
 H      5   4   3     2.115227449857   117.67176831   107.66993747
 C     15   5   4     8.252501315869   131.76991586   157.93966143
 C     16  15   5     2.862046222317   105.68962808   112.25506576
 C     17  16  15     2.817847178066   110.46478974   337.70031378
 C     18  17  16     2.901452791939   107.93460837    18.89575224
 C     16  15   5     2.980140652699     1.24026030    88.19500893
 H     16  15   5     2.149973571086   105.68005651   223.11533502
 H     16  15   5     2.038891023314   116.37817099   353.48515377
 H     17  16  15     2.051549912978   107.58304368   215.00510897
 H     17  16  15     2.094188328702   113.88176729   108.18038108
 H     18  17  16     2.078784642181   107.91233657   259.62238048
 H     18  17  16     1.968401730956   114.82023603   136.86605633
 H     19  18  17     2.113876406238    98.17756888   235.85707502
 H     19  18  17     2.065774070213   105.05984034   125.79795587
 H     20  16  22     2.116324537718   107.95012121    21.49396472
 H     20  16  22     2.191837940589   111.56792610   136.04292964
 C     23  17  16     9.981994232837   160.42967432    48.24107969
 C     31  23  17     2.901268168300    85.67420102   342.63637109
 C     32  31  23     2.827462272927   102.63054396   346.50044052
 C     33  32  31     2.977383316186   110.25162205   344.64998556
 C     31  23  17     2.773523177759    40.63951505   211.19937115
 H     31  23  17     1.980699840092    82.85645011    82.31566031
 H     31  23  17     2.067415665124   155.34738927   188.55236727
 H     32  31  23     2.104479660365   112.91789457   224.41568338
 H     32  31  23     2.084788488695   104.03982141   108.11237282
 H     33  32  31     2.062313809710   112.02698588   226.03361907
 H     33  32  31     2.135557757184   114.90683199   109.71170282
 H     34  33  32     2.067502028750   111.57256984   250.02631114
 H     34  33  32     2.096659448782   112.59344848   131.18368834
 H     35  31  23     2.016347525727   115.14412445   156.38961636
 H     35  31  23     2.000880010375   110.47137063   272.08213816
 C     24  17  16     6.668591576214   118.76349601    88.98900418
 C     46  24  17     2.863979552956    86.22517702   128.33413055
 C     47  46  24     2.861609483014   109.00320394   100.57518796
 C     48  47  46     2.879585492352   109.58270803     0.17880496
 C     46  24  17     2.984750493642    96.40211468   235.94935932
 H     46  24  17     2.040379233186   146.43009602    10.41592368
 H     46  24  17     2.011293681886    35.87971139   350.53240761
 H     47  46  24     2.050505246910   108.01547888   327.16673745
 H     47  46  24     2.090860493460   100.05954413   212.16302078
 H     48  47  46     2.054420005618   105.20234519   250.07114897
 H     48  47  46     2.031257822301   110.00335500   124.84427281
 H     49  48  47     2.077839603343   114.43920105   235.06143471
 H     49  48  47     2.086671844180   113.15351122   106.69559660
 H     50  46  24     2.128690724931   108.44411530    22.27169454
 H     50  46  24     2.103206609822   114.17497125   150.25432119
 C     55  48  47     8.354919279193   170.06674740   275.60336765
 C     61  55  48     2.850481341589   104.46102930    45.71038687
 C     62  61  55     2.903421380270   106.88917210    30.42905302
 C     63  62  61     2.965666138781   107.11511019    10.41010542
 C     64  63  62     2.866285369557   107.35392393   342.83721647
 H     61  55  48     2.090860493460   136.33700613   191.70918595
 H     61  55  48     1.926223349151    82.81831890   303.88550149
 H     62  61  55     2.027298337390   107.32156230   275.11563845
 H     62  61  55     2.025536081896   105.10412154   161.46191637
 H     63  62  61     2.057112505565   114.21866821   242.61430012
 H     63  62  61     2.121885618273   104.52914458   124.71091161
 H     64  63  62     2.110495013357   111.49056421   226.35343374
 H     64  63  62     2.173595825217   116.44909918   107.66034232
 H     65  64  63     1.995608061028   109.94543973   259.71963170
 H     65  64  63     2.107531844218   113.82834755   139.14678885
 C      6   1   2     6.504419784300   100.46575499   287.54833175
 C     76   6   1     2.971260094627   107.90122482   109.17273606
 C     77  76   6     2.923767272681   102.49205775    34.26009890
 C     78  77  76     3.022439581116   103.91514326    28.26116792
 C     76   6   1     2.804508933280    69.86991614   211.09385354
 H     76   6   1     2.018206278038   138.31997853   313.17402128
 H     76   6   1     2.008806434972    37.88901038   359.94046321
 H     77  76   6     2.163550743591   106.46442530   278.39293318
 H     77  76   6     2.120875597294   120.58193311   147.09878873
 H     78  77  76     2.044924681374   113.26106062   274.39469764
 H     78  77  76     2.103376394412   114.53476482   138.45249485
 H     79  78  77     2.050069812269   112.09669348   233.42692363
 H     79  78  77     2.062313809710   109.49119436   113.72418173
 H     80  76   6     2.064390662008   116.54345259    44.11438659
 H     80  76   6     1.976006659721   114.09335291   170.98127735

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     77696
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    141145
          la=0 lb=0:  27231 shell pairs
          la=1 lb=0:  24537 shell pairs
          la=1 lb=1:   5618 shell pairs
          la=2 lb=0:   8965 shell pairs
          la=2 lb=1:   3990 shell pairs
          la=2 lb=2:    729 shell pairs
          la=3 lb=0:   4079 shell pairs
          la=3 lb=1:   1789 shell pairs
          la=3 lb=2:    620 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 (  0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2884.472150929475 Eh

SHARK setup successfully completed in   3.3 seconds

Maximum memory used throughout the entire GTOINT-calculation: 113.5 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            ....   2884.4721509295 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.415e-05
Time for diagonalization                   ...    0.269 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.238 sec
Total time needed                          ...    0.517 sec

Time for model grid setup =    1.038 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46848
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
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                  ...    95402
Total number of batches                      ...     1532
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1060
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                  ...   205706
Total number of batches                      ...     3259
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2286
UseSFitting                                  ... on

Time for X-Grid setup             =    4.771 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3907498501   0.000000000000 0.03313476  0.00042865  0.2205505 0.7000
  1  -1170.0371475453  -0.646397695223 0.02663503  0.00034384  0.1638491 0.7000
                               ***Turning on DIIS***
  2  -1170.4184229073  -0.381275361912 0.01923096  0.00022897  0.1212348 0.7000
  3  -1174.7671539816  -4.348731074327 0.04715108  0.00049732  0.0891469 0.0000
  4  -1170.9706302515   3.796523730050 0.00501044  0.00009375  0.0076630 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  -1171.22670312  -0.2560728729  0.000928  0.000928  0.002090  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19800135   0.0287017696  0.000336  0.000432  0.002501  0.000036
  7  -1171.19813528  -0.0001339273  0.000133  0.000289  0.000852  0.000014
  8  -1171.19815629  -0.0000210059  0.000044  0.000043  0.000286  0.000004
  9  -1171.19815754  -0.0000012564  0.000010  0.000010  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.576977130 Eh
New exchange energy                            =   -177.576899229 Eh
Exchange energy change after final integration =      0.000077901 Eh
Total energy after final integration           =  -1171.198079605 Eh
Final COS-X integration done in                =    40.708 sec

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

Total Energy       :        -1171.19807961 Eh          -31869.91998 eV

Components:
Nuclear Repulsion  :         2884.47215093 Eh           78490.47761 eV
Electronic Energy  :        -4055.67023053 Eh         -110360.39759 eV
One Electron Energy:        -7321.75859038 Eh         -199235.18017 eV
Two Electron Energy:         3266.08835985 Eh           88874.78258 eV
Max COSX asymmetry :            0.00000533 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.98011520 Eh          -63728.51883 eV
Kinetic Energy     :         1170.78203559 Eh           31858.59885 eV
Virial Ratio       :            2.00035536


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

  Last Energy change         ...    3.8068e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.2204e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0099e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1444e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0678e-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     -11.233761      -305.6862 
   1   2.0000     -11.225229      -305.4540 
   2   2.0000     -11.220326      -305.3206 
   3   2.0000     -11.218677      -305.2757 
   4   2.0000     -11.217133      -305.2337 
   5   2.0000     -11.216697      -305.2218 
   6   2.0000     -11.216475      -305.2158 
   7   2.0000     -11.214872      -305.1722 
   8   2.0000     -11.214504      -305.1622 
   9   2.0000     -11.212397      -305.1048 
  10   2.0000     -11.212317      -305.1026 
  11   2.0000     -11.212189      -305.0992 
  12   2.0000     -11.212090      -305.0965 
  13   2.0000     -11.211233      -305.0732 
  14   2.0000     -11.208398      -304.9960 
  15   2.0000     -11.208006      -304.9854 
  16   2.0000     -11.206399      -304.9416 
  17   2.0000     -11.206058      -304.9323 
  18   2.0000     -11.204082      -304.8786 
  19   2.0000     -11.203995      -304.8762 
  20   2.0000     -11.202821      -304.8443 
  21   2.0000     -11.201185      -304.7997 
  22   2.0000     -11.200768      -304.7884 
  23   2.0000     -11.200575      -304.7831 
  24   2.0000     -11.197115      -304.6890 
  25   2.0000     -11.196140      -304.6625 
  26   2.0000     -11.195643      -304.6489 
  27   2.0000     -11.195620      -304.6483 
  28   2.0000     -11.195078      -304.6336 
  29   2.0000     -11.193833      -304.5997 
  30   2.0000      -1.120477       -30.4897 
  31   2.0000      -1.110331       -30.2136 
  32   2.0000      -1.109347       -30.1869 
  33   2.0000      -1.108329       -30.1592 
  34   2.0000      -1.107284       -30.1307 
  35   2.0000      -1.102689       -30.0057 
  36   2.0000      -0.972134       -26.4531 
  37   2.0000      -0.970782       -26.4163 
  38   2.0000      -0.968449       -26.3528 
  39   2.0000      -0.964655       -26.2496 
  40   2.0000      -0.963270       -26.2119 
  41   2.0000      -0.960801       -26.1447 
  42   2.0000      -0.959224       -26.1018 
  43   2.0000      -0.954249       -25.9664 
  44   2.0000      -0.953845       -25.9554 
  45   2.0000      -0.953727       -25.9522 
  46   2.0000      -0.949095       -25.8262 
  47   2.0000      -0.945821       -25.7371 
  48   2.0000      -0.777929       -21.1685 
  49   2.0000      -0.775747       -21.1092 
  50   2.0000      -0.773826       -21.0569 
  51   2.0000      -0.771790       -21.0015 
  52   2.0000      -0.769869       -20.9492 
  53   2.0000      -0.769543       -20.9403 
  54   2.0000      -0.765798       -20.8384 
  55   2.0000      -0.763119       -20.7655 
  56   2.0000      -0.761564       -20.7232 
  57   2.0000      -0.759130       -20.6570 
  58   2.0000      -0.756930       -20.5971 
  59   2.0000      -0.756241       -20.5784 
  60   2.0000      -0.668905       -18.2018 
  61   2.0000      -0.660074       -17.9615 
  62   2.0000      -0.659570       -17.9478 
  63   2.0000      -0.657586       -17.8938 
  64   2.0000      -0.654870       -17.8199 
  65   2.0000      -0.652387       -17.7524 
  66   2.0000      -0.650156       -17.6916 
  67   2.0000      -0.640704       -17.4344 
  68   2.0000      -0.635022       -17.2798 
  69   2.0000      -0.630869       -17.1668 
  70   2.0000      -0.627114       -17.0646 
  71   2.0000      -0.625401       -17.0180 
  72   2.0000      -0.591787       -16.1033 
  73   2.0000      -0.585207       -15.9243 
  74   2.0000      -0.583477       -15.8772 
  75   2.0000      -0.580103       -15.7854 
  76   2.0000      -0.577012       -15.7013 
  77   2.0000      -0.575604       -15.6630 
  78   2.0000      -0.573590       -15.6082 
  79   2.0000      -0.570746       -15.5308 
  80   2.0000      -0.567247       -15.4356 
  81   2.0000      -0.561399       -15.2764 
  82   2.0000      -0.560781       -15.2596 
  83   2.0000      -0.554299       -15.0832 
  84   2.0000      -0.496179       -13.5017 
  85   2.0000      -0.490016       -13.3340 
  86   2.0000      -0.487539       -13.2666 
  87   2.0000      -0.486728       -13.2445 
  88   2.0000      -0.484748       -13.1907 
  89   2.0000      -0.483386       -13.1536 
  90   2.0000      -0.481748       -13.1090 
  91   2.0000      -0.474595       -12.9144 
  92   2.0000      -0.473962       -12.8972 
  93   2.0000      -0.473044       -12.8722 
  94   2.0000      -0.472519       -12.8579 
  95   2.0000      -0.468970       -12.7613 
  96   2.0000      -0.467967       -12.7340 
  97   2.0000      -0.465665       -12.6714 
  98   2.0000      -0.463369       -12.6089 
  99   2.0000      -0.461765       -12.5653 
 100   2.0000      -0.459720       -12.5096 
 101   2.0000      -0.457837       -12.4584 
 102   2.0000      -0.456549       -12.4233 
 103   2.0000      -0.455600       -12.3975 
 104   2.0000      -0.454348       -12.3634 
 105   2.0000      -0.451270       -12.2797 
 106   2.0000      -0.449646       -12.2355 
 107   2.0000      -0.448587       -12.2067 
 108   2.0000      -0.446886       -12.1604 
 109   2.0000      -0.444880       -12.1058 
 110   2.0000      -0.442984       -12.0542 
 111   2.0000      -0.441858       -12.0236 
 112   2.0000      -0.440886       -11.9971 
 113   2.0000      -0.439418       -11.9572 
 114   2.0000      -0.436200       -11.8696 
 115   2.0000      -0.434539       -11.8244 
 116   2.0000      -0.433835       -11.8053 
 117   2.0000      -0.431445       -11.7402 
 118   2.0000      -0.430108       -11.7038 
 119   2.0000      -0.428582       -11.6623 
 120   0.0000       0.107620         2.9285 
 121   0.0000       0.121843         3.3155 
 122   0.0000       0.123900         3.3715 
 123   0.0000       0.130600         3.5538 
 124   0.0000       0.135506         3.6873 
 125   0.0000       0.142599         3.8803 
 126   0.0000       0.148546         4.0421 
 127   0.0000       0.151011         4.1092 
 128   0.0000       0.154930         4.2159 
 129   0.0000       0.160274         4.3613 
 130   0.0000       0.161537         4.3956 
 131   0.0000       0.164397         4.4735 
 132   0.0000       0.165914         4.5147 
 133   0.0000       0.168765         4.5923 
 134   0.0000       0.172379         4.6907 
 135   0.0000       0.175355         4.7716 
 136   0.0000       0.180736         4.9181 
 137   0.0000       0.184131         5.0105 
 138   0.0000       0.186846         5.0843 
 139   0.0000       0.189382         5.1534 
 140   0.0000       0.190213         5.1759 
 141   0.0000       0.192876         5.2484 
 142   0.0000       0.193712         5.2712 
 143   0.0000       0.195083         5.3085 
 144   0.0000       0.197482         5.3738 
 145   0.0000       0.199482         5.4282 
 146   0.0000       0.202783         5.5180 
 147   0.0000       0.206400         5.6164 
 148   0.0000       0.208613         5.6766 
 149   0.0000       0.210770         5.7353 
 150   0.0000       0.214184         5.8282 
 151   0.0000       0.216012         5.8780 
 152   0.0000       0.219520         5.9734 
 153   0.0000       0.222650         6.0586 
 154   0.0000       0.224886         6.1195 
 155   0.0000       0.228639         6.2216 
 156   0.0000       0.230308         6.2670 
 157   0.0000       0.233790         6.3617 
 158   0.0000       0.240596         6.5469 
 159   0.0000       0.244842         6.6625 
 160   0.0000       0.245735         6.6868 
 161   0.0000       0.250209         6.8085 
 162   0.0000       0.255092         6.9414 
 163   0.0000       0.256973         6.9926 
 164   0.0000       0.258673         7.0389 
 165   0.0000       0.259158         7.0521 
 166   0.0000       0.263558         7.1718 
 167   0.0000       0.266573         7.2538 
 168   0.0000       0.268669         7.3108 
 169   0.0000       0.271359         7.3841 
 170   0.0000       0.273002         7.4288 
 171   0.0000       0.274554         7.4710 
 172   0.0000       0.280961         7.6453 
 173   0.0000       0.281744         7.6666 
 174   0.0000       0.284590         7.7441 
 175   0.0000       0.286055         7.7840 
 176   0.0000       0.287981         7.8364 
 177   0.0000       0.289212         7.8699 
 178   0.0000       0.290095         7.8939 
 179   0.0000       0.291827         7.9410 
 180   0.0000       0.296791         8.0761 
 181   0.0000       0.297702         8.1009 
 182   0.0000       0.303315         8.2536 
 183   0.0000       0.304422         8.2837 
 184   0.0000       0.307260         8.3610 
 185   0.0000       0.310028         8.4363 
 186   0.0000       0.312718         8.5095 
 187   0.0000       0.314582         8.5602 
 188   0.0000       0.318140         8.6570 
 189   0.0000       0.319546         8.6953 
 190   0.0000       0.322162         8.7665 
 191   0.0000       0.326120         8.8742 
 192   0.0000       0.326352         8.8805 
 193   0.0000       0.329255         8.9595 
 194   0.0000       0.331412         9.0182 
 195   0.0000       0.333637         9.0787 
 196   0.0000       0.338812         9.2196 
 197   0.0000       0.342953         9.3322 
 198   0.0000       0.346630         9.4323 
 199   0.0000       0.347756         9.4629 
 200   0.0000       0.348423         9.4811 
 201   0.0000       0.353343         9.6150 
 202   0.0000       0.355855         9.6833 
 203   0.0000       0.357065         9.7162 
 204   0.0000       0.359169         9.7735 
 205   0.0000       0.359752         9.7893 
 206   0.0000       0.364031         9.9058 
 207   0.0000       0.366343         9.9687 
 208   0.0000       0.371621        10.1123 
 209   0.0000       0.373640        10.1673 
 210   0.0000       0.375623        10.2212 
 211   0.0000       0.377677        10.2771 
 212   0.0000       0.383216        10.4278 
 213   0.0000       0.384322        10.4579 
 214   0.0000       0.385373        10.4865 
 215   0.0000       0.388578        10.5737 
 216   0.0000       0.392610        10.6834 
 217   0.0000       0.396076        10.7778 
 218   0.0000       0.397346        10.8123 
 219   0.0000       0.406560        11.0631 
 220   0.0000       0.412374        11.2213 
 221   0.0000       0.414214        11.2713 
 222   0.0000       0.416396        11.3307 
 223   0.0000       0.418966        11.4006 
 224   0.0000       0.422067        11.4850 
 225   0.0000       0.425314        11.5734 
 226   0.0000       0.430469        11.7137 
 227   0.0000       0.433915        11.8074 
 228   0.0000       0.438783        11.9399 
 229   0.0000       0.445540        12.1237 
 230   0.0000       0.446846        12.1593 
 231   0.0000       0.450661        12.2631 
 232   0.0000       0.457491        12.4490 
 233   0.0000       0.459055        12.4915 
 234   0.0000       0.462056        12.5732 
 235   0.0000       0.467435        12.7196 
 236   0.0000       0.470786        12.8107 
 237   0.0000       0.479453        13.0466 
 238   0.0000       0.480903        13.0860 
 239   0.0000       0.487993        13.2790 
 240   0.0000       0.490304        13.3419 
 241   0.0000       0.492040        13.3891 
 242   0.0000       0.493214        13.4210 
 243   0.0000       0.499704        13.5976 
 244   0.0000       0.504016        13.7150 
 245   0.0000       0.507851        13.8193 
 246   0.0000       0.509874        13.8744 
 247   0.0000       0.511086        13.9074 
 248   0.0000       0.515072        14.0158 
 249   0.0000       0.519119        14.1259 
 250   0.0000       0.522553        14.2194 
 251   0.0000       0.523430        14.2433 
 252   0.0000       0.527831        14.3630 
 253   0.0000       0.529873        14.4186 
 254   0.0000       0.531964        14.4755 
 255   0.0000       0.534473        14.5437 
 256   0.0000       0.536937        14.6108 
 257   0.0000       0.539732        14.6869 
 258   0.0000       0.543273        14.7832 
 259   0.0000       0.545340        14.8394 
 260   0.0000       0.549347        14.9485 
 261   0.0000       0.551383        15.0039 
 262   0.0000       0.553264        15.0551 
 263   0.0000       0.555691        15.1211 
 264   0.0000       0.557935        15.1822 
 265   0.0000       0.560829        15.2609 
 266   0.0000       0.566213        15.4074 
 267   0.0000       0.567723        15.4485 
 268   0.0000       0.568074        15.4581 
 269   0.0000       0.569742        15.5035 
 270   0.0000       0.574219        15.6253 
 271   0.0000       0.574734        15.6393 
 272   0.0000       0.575990        15.6735 
 273   0.0000       0.579537        15.7700 
 274   0.0000       0.580891        15.8068 
 275   0.0000       0.581657        15.8277 
 276   0.0000       0.584480        15.9045 
 277   0.0000       0.585753        15.9391 
 278   0.0000       0.588218        16.0062 
 279   0.0000       0.593633        16.1536 
 280   0.0000       0.594835        16.1863 
 281   0.0000       0.597536        16.2598 
 282   0.0000       0.599431        16.3113 
 283   0.0000       0.600838        16.3496 
 284   0.0000       0.604671        16.4539 
 285   0.0000       0.605907        16.4876 
 286   0.0000       0.607429        16.5290 
 287   0.0000       0.608714        16.5639 
 288   0.0000       0.613036        16.6816 
 289   0.0000       0.613246        16.6873 
 290   0.0000       0.614225        16.7139 
 291   0.0000       0.617175        16.7942 
 292   0.0000       0.619298        16.8519 
 293   0.0000       0.620031        16.8719 
 294   0.0000       0.622943        16.9511 
 295   0.0000       0.623972        16.9791 
 296   0.0000       0.625387        17.0176 
 297   0.0000       0.626883        17.0584 
 298   0.0000       0.628571        17.1043 
 299   0.0000       0.632174        17.2023 
 300   0.0000       0.633051        17.2262 
 301   0.0000       0.633690        17.2436 
 302   0.0000       0.637938        17.3592 
 303   0.0000       0.640088        17.4177 
 304   0.0000       0.643643        17.5144 
 305   0.0000       0.646462        17.5911 
 306   0.0000       0.647804        17.6276 
 307   0.0000       0.650214        17.6932 
 308   0.0000       0.650751        17.7078 
 309   0.0000       0.653937        17.7945 
 310   0.0000       0.655837        17.8462 
 311   0.0000       0.656413        17.8619 
 312   0.0000       0.663080        18.0433 
 313   0.0000       0.663846        18.0642 
 314   0.0000       0.666425        18.1343 
 315   0.0000       0.669070        18.2063 
 316   0.0000       0.670098        18.2343 
 317   0.0000       0.671547        18.2737 
 318   0.0000       0.674978        18.3671 
 319   0.0000       0.677918        18.4471 
 320   0.0000       0.682129        18.5617 
 321   0.0000       0.685221        18.6458 
 322   0.0000       0.689259        18.7557 
 323   0.0000       0.692304        18.8385 
 324   0.0000       0.694127        18.8882 
 325   0.0000       0.700331        19.0570 
 326   0.0000       0.703349        19.1391 
 327   0.0000       0.704484        19.1700 
 328   0.0000       0.705822        19.2064 
 329   0.0000       0.706877        19.2351 
 330   0.0000       0.709161        19.2973 
 331   0.0000       0.713009        19.4020 
 332   0.0000       0.714523        19.4432 
 333   0.0000       0.717059        19.5122 
 334   0.0000       0.719066        19.5668 
 335   0.0000       0.721377        19.6297 
 336   0.0000       0.724745        19.7213 
 337   0.0000       0.727746        19.8030 
 338   0.0000       0.733023        19.9466 
 339   0.0000       0.733208        19.9516 
 340   0.0000       0.736648        20.0452 
 341   0.0000       0.739528        20.1236 
 342   0.0000       0.742024        20.1915 
 343   0.0000       0.748069        20.3560 
 344   0.0000       0.751811        20.4578 
 345   0.0000       0.753660        20.5081 
 346   0.0000       0.756902        20.5963 
 347   0.0000       0.758265        20.6334 
 348   0.0000       0.762209        20.7408 
 349   0.0000       0.766479        20.8570 
 350   0.0000       0.773688        21.0531 
 351   0.0000       0.774459        21.0741 
 352   0.0000       0.782717        21.2988 
 353   0.0000       0.786568        21.4036 
 354   0.0000       0.789612        21.4864 
 355   0.0000       0.794858        21.6292 
 356   0.0000       0.799004        21.7420 
 357   0.0000       0.805425        21.9167 
 358   0.0000       0.809313        22.0225 
 359   0.0000       0.814878        22.1740 
 360   0.0000       0.822080        22.3699 
 361   0.0000       0.823379        22.4053 
 362   0.0000       0.827559        22.5190 
 363   0.0000       0.831615        22.6294 
 364   0.0000       0.837656        22.7938 
 365   0.0000       0.842909        22.9367 
 366   0.0000       0.846935        23.0463 
 367   0.0000       0.852143        23.1880 
 368   0.0000       0.856072        23.2949 
 369   0.0000       0.857260        23.3272 
 370   0.0000       0.863210        23.4892 
 371   0.0000       0.865781        23.5591 
 372   0.0000       0.868531        23.6339 
 373   0.0000       0.870867        23.6975 
 374   0.0000       0.873413        23.7668 
 375   0.0000       0.880876        23.9699 
 376   0.0000       0.886158        24.1136 
 377   0.0000       0.889567        24.2064 
 378   0.0000       0.892079        24.2747 
 379   0.0000       0.893979        24.3264 
 380   0.0000       0.904614        24.6158 
 381   0.0000       0.910212        24.7681 
 382   0.0000       0.915020        24.8990 
 383   0.0000       0.918036        24.9810 
 384   0.0000       0.921549        25.0766 
 385   0.0000       0.928247        25.2589 
 386   0.0000       0.933104        25.3910 
 387   0.0000       0.934416        25.4268 
 388   0.0000       0.940129        25.5822 
 389   0.0000       0.945142        25.7186 
 390   0.0000       0.949273        25.8310 
 391   0.0000       0.956235        26.0205 
 392   0.0000       0.960687        26.1416 
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 847   0.0000       3.104367        84.4741 
 848   0.0000       3.110706        84.6466 
 849   0.0000       3.115524        84.7777 
 850   0.0000       3.117494        84.8313 
 851   0.0000       3.126643        85.0803 
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 864   0.0000       3.195316        86.9490 
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 866   0.0000       3.198509        87.0359 
 867   0.0000       3.201197        87.1090 
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 869   0.0000       3.218368        87.5762 
 870   0.0000       3.221150        87.6519 
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 875   0.0000       3.247459        88.3678 
 876   0.0000       3.253274        88.5261 
 877   0.0000       3.254321        88.5546 
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 879   0.0000       3.262342        88.7728 
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 945   0.0000       3.521907        95.8360 
 946   0.0000       3.536227        96.2256 
 947   0.0000       3.540426        96.3399 
 948   0.0000       3.543162        96.4143 
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 964   0.0000       3.606390        98.1349 
 965   0.0000       3.611010        98.2606 
 966   0.0000       3.616107        98.3993 
 967   0.0000       3.621781        98.5537 
 968   0.0000       3.628081        98.7251 
 969   0.0000       3.631718        98.8241 
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 977   0.0000       3.655304        99.4659 
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 979   0.0000       3.659351        99.5760 
 980   0.0000       3.661515        99.6349 
 981   0.0000       3.663378        99.6856 
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 983   0.0000       3.668678        99.8298 
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 986   0.0000       3.675847       100.0249 
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 988   0.0000       3.684475       100.2597 
 989   0.0000       3.686136       100.3049 
 990   0.0000       3.690933       100.4354 
 991   0.0000       3.693395       100.5024 
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 993   0.0000       3.701439       100.7213 
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 997   0.0000       3.718574       101.1875 
 998   0.0000       3.722902       101.3053 
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 1004   0.0000       3.748176       101.9930 
 1005   0.0000       3.751649       102.0876 
 1006   0.0000       3.756277       102.2135 
 1007   0.0000       3.758901       102.2849 
 1008   0.0000       3.767189       102.5104 
 1009   0.0000       3.768293       102.5405 
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 1020   0.0000       3.817225       103.8720 
 1021   0.0000       3.820456       103.9599 
 1022   0.0000       3.824165       104.0608 
 1023   0.0000       3.825863       104.1070 
 1024   0.0000       3.833035       104.3022 
 1025   0.0000       3.836314       104.3914 
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 1027   0.0000       3.844104       104.6034 
 1028   0.0000       3.851837       104.8138 
 1029   0.0000       3.863201       105.1230 
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 1036   0.0000       3.882434       105.6464 
 1037   0.0000       3.888153       105.8020 
 1038   0.0000       3.892914       105.9316 
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 1040   0.0000       3.909190       106.3745 
 1041   0.0000       3.913259       106.4852 
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 1045   0.0000       3.934967       107.0759 
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 1047   0.0000       3.953593       107.5827 
 1048   0.0000       3.959037       107.7309 
 1049   0.0000       3.963431       107.8504 
 1050   0.0000       3.964975       107.8924 
 1051   0.0000       3.983856       108.4062 
 1052   0.0000       4.008237       109.0697 
 1053   0.0000       4.010576       109.1333 
 1054   0.0000       4.011502       109.1585 
 1055   0.0000       4.017054       109.3096 
 1056   0.0000       4.017841       109.3310 
 1057   0.0000       4.022539       109.4589 
 1058   0.0000       4.023984       109.4982 
 1059   0.0000       4.037326       109.8612 
 1060   0.0000       4.045550       110.0850 
 1061   0.0000       4.048245       110.1583 
 1062   0.0000       4.062356       110.5423 
 1063   0.0000       4.074370       110.8693 
 1064   0.0000       4.082863       111.1003 
 1065   0.0000       4.087089       111.2153 
 1066   0.0000       4.090706       111.3138 
 1067   0.0000       4.104607       111.6920 
 1068   0.0000       4.106715       111.7494 
 1069   0.0000       4.108631       111.8015 
 1070   0.0000       4.119320       112.0924 
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 1072   0.0000       4.130868       112.4066 
 1073   0.0000       4.138807       112.6227 
 1074   0.0000       4.145449       112.8034 
 1075   0.0000       4.147622       112.8625 
 1076   0.0000       4.153662       113.0269 
 1077   0.0000       4.156080       113.0927 
 1078   0.0000       4.158868       113.1686 
 1079   0.0000       4.161766       113.2474 
 1080   0.0000       4.165455       113.3478 
 1081   0.0000       4.165893       113.3597 
 1082   0.0000       4.176655       113.6526 
 1083   0.0000       4.179293       113.7243 
 1084   0.0000       4.188007       113.9615 
 1085   0.0000       4.189872       114.0122 
 1086   0.0000       4.194007       114.1247 
 1087   0.0000       4.204679       114.4151 
 1088   0.0000       4.209489       114.5460 
 1089   0.0000       4.211169       114.5917 
 1090   0.0000       4.219059       114.8064 
 1091   0.0000       4.220737       114.8521 
 1092   0.0000       4.222685       114.9051 
 1093   0.0000       4.223300       114.9218 
 1094   0.0000       4.230019       115.1047 
 1095   0.0000       4.230854       115.1274 
 1096   0.0000       4.239645       115.3666 
 1097   0.0000       4.247861       115.5902 
 1098   0.0000       4.254270       115.7646 
 1099   0.0000       4.256376       115.8219 
 1100   0.0000       4.262323       115.9837 
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 1103   0.0000       4.270175       116.1974 
 1104   0.0000       4.273564       116.2896 
 1105   0.0000       4.277400       116.3940 
 1106   0.0000       4.280917       116.4897 
 1107   0.0000       4.292360       116.8010 
 1108   0.0000       4.299268       116.9890 
 1109   0.0000       4.300241       117.0155 
 1110   0.0000       4.305324       117.1538 
 1111   0.0000       4.312071       117.3374 
 1112   0.0000       4.314658       117.4078 
 1113   0.0000       4.319044       117.5272 
 1114   0.0000       4.326616       117.7332 
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 1116   0.0000       4.331884       117.8766 
 1117   0.0000       4.338746       118.0633 
 1118   0.0000       4.339228       118.0764 
 1119   0.0000       4.341351       118.1342 
 1120   0.0000       4.346447       118.2728 
 1121   0.0000       4.350938       118.3950 
 1122   0.0000       4.360059       118.6432 
 1123   0.0000       4.367319       118.8408 
 1124   0.0000       4.373626       119.0124 
 1125   0.0000       4.375780       119.0710 
 1126   0.0000       4.382777       119.2614 
 1127   0.0000       4.387405       119.3874 
 1128   0.0000       4.389807       119.4527 
 1129   0.0000       4.391634       119.5024 
 1130   0.0000       4.400420       119.7415 
 1131   0.0000       4.408694       119.9667 
 1132   0.0000       4.420639       120.2917 
 1133   0.0000       4.424782       120.4044 
 1134   0.0000       4.425889       120.4346 
 1135   0.0000       4.435995       120.7096 
 1136   0.0000       4.453474       121.1852 
 1137   0.0000       4.455420       121.2381 
 1138   0.0000       4.458844       121.3313 
 1139   0.0000       4.470853       121.6581 
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 1144   0.0000       4.504904       122.5847 
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 1146   0.0000       4.510980       122.7500 
 1147   0.0000       4.516573       122.9022 
 1148   0.0000       4.520221       123.0015 
 1149   0.0000       4.525227       123.1377 
 1150   0.0000       4.535548       123.4185 
 1151   0.0000       4.539830       123.5351 
 1152   0.0000       4.540783       123.5610 
 1153   0.0000       4.557371       124.0124 
 1154   0.0000       4.564316       124.2014 
 1155   0.0000       4.570267       124.3633 
 1156   0.0000       4.575020       124.4926 
 1157   0.0000       4.576047       124.5206 
 1158   0.0000       4.586524       124.8057 
 1159   0.0000       4.589671       124.8913 
 1160   0.0000       4.591505       124.9412 
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 1162   0.0000       4.596601       125.0799 
 1163   0.0000       4.600112       125.1754 
 1164   0.0000       4.614697       125.5723 
 1165   0.0000       4.618815       125.6843 
 1166   0.0000       4.627460       125.9196 
 1167   0.0000       4.632232       126.0494 
 1168   0.0000       4.645040       126.3980 
 1169   0.0000       4.662955       126.8855 
 1170   0.0000       4.664451       126.9262 
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 1174   0.0000       4.696988       127.8115 
 1175   0.0000       4.702401       127.9588 
 1176   0.0000       4.707331       128.0930 
 1177   0.0000       4.713011       128.2475 
 1178   0.0000       4.715239       128.3082 
 1179   0.0000       4.720761       128.4584 
 1180   0.0000       4.727707       128.6475 
 1181   0.0000       4.728962       128.6816 
 1182   0.0000       4.741025       129.0099 
 1183   0.0000       4.751568       129.2967 
 1184   0.0000       4.758261       129.4789 
 1185   0.0000       4.764850       129.6582 
 1186   0.0000       4.779352       130.0528 
 1187   0.0000       4.784106       130.1821 
 1188   0.0000       4.784760       130.2000 
 1189   0.0000       4.798950       130.5861 
 1190   0.0000       4.804600       130.7398 
 1191   0.0000       4.816702       131.0691 
 1192   0.0000       4.820071       131.1608 
 1193   0.0000       4.825497       131.3085 
 1194   0.0000       4.829634       131.4210 
 1195   0.0000       4.851624       132.0194 
 1196   0.0000       4.864647       132.3738 
 1197   0.0000       4.869552       132.5073 
 1198   0.0000       4.877993       132.7369 
 1199   0.0000       4.884102       132.9032 
 1200   0.0000       4.889200       133.0419 
 1201   0.0000       4.897622       133.2711 
 1202   0.0000       4.904009       133.4449 
 1203   0.0000       4.908654       133.5713 
 1204   0.0000       4.931851       134.2025 
 1205   0.0000       4.949156       134.6734 
 1206   0.0000       4.958661       134.9320 
 1207   0.0000       5.020360       136.6110 
 1208   0.0000       5.024107       136.7129 
 1209   0.0000       5.034025       136.9828 
 1210   0.0000       5.043444       137.2391 
 1211   0.0000       5.047743       137.3561 
 1212   0.0000       5.062185       137.7490 
 1213   0.0000       5.071059       137.9905 
 1214   0.0000       5.075870       138.1214 
 1215   0.0000       5.087985       138.4511 
 1216   0.0000       5.090902       138.5305 
 1217   0.0000       5.120605       139.3388 
 1218   0.0000       5.122610       139.3933 
 1219   0.0000       5.130506       139.6082 
 1220   0.0000       5.155562       140.2900 
 1221   0.0000       5.157652       140.3468 
 1222   0.0000       5.160976       140.4373 
 1223   0.0000       5.173536       140.7791 
 1224   0.0000       5.201592       141.5425 
 1225   0.0000       5.203382       141.5912 
 1226   0.0000       5.209616       141.7609 
 1227   0.0000       5.228291       142.2690 
 1228   0.0000       5.233352       142.4067 
 1229   0.0000       5.235888       142.4758 
 1230   0.0000       5.239232       142.5668 
 1231   0.0000       5.240052       142.5891 
 1232   0.0000       5.243268       142.6766 
 1233   0.0000       5.262954       143.2123 
 1234   0.0000       5.269821       143.3991 
 1235   0.0000       5.276511       143.5812 
 1236   0.0000       5.280214       143.6819 
 1237   0.0000       5.288291       143.9017 
 1238   0.0000       5.290988       143.9751 
 1239   0.0000       5.296381       144.1219 
 1240   0.0000       5.299627       144.2102 
 1241   0.0000       5.319160       144.7417 
 1242   0.0000       5.333909       145.1431 
 1243   0.0000       5.338838       145.2772 
 1244   0.0000       5.365868       146.0127 
 1245   0.0000       5.374778       146.2552 
 1246   0.0000       5.383443       146.4909 
 1247   0.0000       5.391601       146.7129 
 1248   0.0000       5.395408       146.8165 
 1249   0.0000       5.403863       147.0466 
 1250   0.0000       5.407198       147.1373 
 1251   0.0000       5.414447       147.3346 
 1252   0.0000       5.420252       147.4925 
 1253   0.0000       5.423594       147.5835 
 1254   0.0000       5.431315       147.7936 
 1255   0.0000       5.435712       147.9133 
 1256   0.0000       5.443115       148.1147 
 1257   0.0000       5.453146       148.3877 
 1258   0.0000       5.459086       148.5493 
 1259   0.0000       5.459979       148.5736 
 1260   0.0000      23.261525       632.9783 
 1261   0.0000      23.297079       633.9458 
 1262   0.0000      23.320444       634.5815 
 1263   0.0000      23.339688       635.1052 
 1264   0.0000      23.342542       635.1829 
 1265   0.0000      23.359968       635.6571 
 1266   0.0000      23.505577       639.6193 
 1267   0.0000      23.523658       640.1113 
 1268   0.0000      23.540847       640.5790 
 1269   0.0000      23.570380       641.3826 
 1270   0.0000      23.585534       641.7950 
 1271   0.0000      23.590901       641.9411 
 1272   0.0000      23.598175       642.1390 
 1273   0.0000      23.604570       642.3130 
 1274   0.0000      23.614049       642.5709 
 1275   0.0000      23.636580       643.1840 
 1276   0.0000      23.641819       643.3266 
 1277   0.0000      23.646870       643.4640 
 1278   0.0000      23.659351       643.8037 
 1279   0.0000      23.674943       644.2279 
 1280   0.0000      23.709931       645.1800 
 1281   0.0000      23.713213       645.2693 
 1282   0.0000      23.717957       645.3984 
 1283   0.0000      23.729837       645.7217 
 1284   0.0000      23.738849       645.9669 
 1285   0.0000      23.759371       646.5254 
 1286   0.0000      23.769094       646.7899 
 1287   0.0000      23.793106       647.4433 
 1288   0.0000      23.802656       647.7032 
 1289   0.0000      23.838347       648.6744 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.155350
   1 C :   -0.185275
   2 C :   -0.119255
   3 C :   -0.151358
   4 C :   -0.172626
   5 H :    0.055585
   6 H :    0.083057
   7 H :    0.080726
   8 H :    0.072663
   9 H :    0.080306
  10 H :    0.070495
  11 H :    0.082084
  12 H :    0.077543
  13 H :    0.078738
  14 H :    0.098278
  15 C :   -0.109952
  16 C :   -0.167737
  17 C :   -0.113973
  18 C :   -0.214058
  19 C :   -0.220562
  20 H :    0.077828
  21 H :    0.099904
  22 H :    0.042773
  23 H :    0.072214
  24 H :    0.080306
  25 H :    0.080410
  26 H :    0.074859
  27 H :    0.102862
  28 H :    0.100192
  29 H :    0.098645
  30 C :   -0.120633
  31 C :   -0.152236
  32 C :   -0.193249
  33 C :   -0.131241
  34 C :   -0.170893
  35 H :    0.063574
  36 H :    0.088518
  37 H :    0.081070
  38 H :    0.081181
  39 H :    0.083038
  40 H :    0.089580
  41 H :    0.085886
  42 H :    0.041603
  43 H :    0.070494
  44 H :    0.082550
  45 C :   -0.142985
  46 C :   -0.193682
  47 C :   -0.053593
  48 C :   -0.181113
  49 C :   -0.192415
  50 H :    0.077132
  51 H :    0.073308
  52 H :    0.099275
  53 H :    0.070659
  54 H :    0.025253
  55 H :    0.088355
  56 H :    0.089249
  57 H :    0.075752
  58 H :    0.081051
  59 H :    0.084613
  60 C :   -0.133758
  61 C :   -0.167196
  62 C :   -0.163206
  63 C :   -0.134362
  64 C :   -0.179782
  65 H :    0.081405
  66 H :    0.068100
  67 H :    0.070829
  68 H :    0.089819
  69 H :    0.104901
  70 H :    0.075995
  71 H :    0.042737
  72 H :    0.077914
  73 H :    0.081433
  74 H :    0.083330
  75 C :   -0.133696
  76 C :   -0.170421
  77 C :   -0.165018
  78 C :   -0.204780
  79 C :   -0.149252
  80 H :    0.079962
  81 H :    0.087874
  82 H :    0.080979
  83 H :    0.102759
  84 H :    0.081514
  85 H :    0.087405
  86 H :    0.067442
  87 H :    0.087411
  88 H :    0.072597
  89 H :    0.077641
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.237968
   1 C :   -0.246837
   2 C :   -0.250325
   3 C :   -0.243995
   4 C :   -0.220371
   5 H :    0.116267
   6 H :    0.122157
   7 H :    0.125398
   8 H :    0.119767
   9 H :    0.114271
  10 H :    0.121773
  11 H :    0.120651
  12 H :    0.124331
  13 H :    0.113566
  14 H :    0.124827
  15 C :   -0.233277
  16 C :   -0.274108
  17 C :   -0.254270
  18 C :   -0.245439
  19 C :   -0.235367
  20 H :    0.135680
  21 H :    0.120933
  22 H :    0.117480
  23 H :    0.121626
  24 H :    0.126113
  25 H :    0.112209
  26 H :    0.131619
  27 H :    0.119714
  28 H :    0.122788
  29 H :    0.126782
  30 C :   -0.253514
  31 C :   -0.245383
  32 C :   -0.243771
  33 C :   -0.225799
  34 C :   -0.259694
  35 H :    0.128117
  36 H :    0.121950
  37 H :    0.122025
  38 H :    0.126854
  39 H :    0.122876
  40 H :    0.125048
  41 H :    0.121087
  42 H :    0.118061
  43 H :    0.122154
  44 H :    0.119730
  45 C :   -0.243947
  46 C :   -0.254748
  47 C :   -0.248394
  48 C :   -0.241824
  49 C :   -0.228918
  50 H :    0.119807
  51 H :    0.112894
  52 H :    0.118494
  53 H :    0.132463
  54 H :    0.130315
  55 H :    0.122305
  56 H :    0.120361
  57 H :    0.121621
  58 H :    0.119425
  59 H :    0.120185
  60 C :   -0.237138
  61 C :   -0.248780
  62 C :   -0.228908
  63 C :   -0.249602
  64 C :   -0.242318
  65 H :    0.121456
  66 H :    0.111581
  67 H :    0.121092
  68 H :    0.120057
  69 H :    0.119536
  70 H :    0.129953
  71 H :    0.122986
  72 H :    0.128861
  73 H :    0.112420
  74 H :    0.123116
  75 C :   -0.243623
  76 C :   -0.232179
  77 C :   -0.238651
  78 C :   -0.230107
  79 C :   -0.257499
  80 H :    0.117233
  81 H :    0.128993
  82 H :    0.129536
  83 H :    0.130633
  84 H :    0.114117
  85 H :    0.122922
  86 H :    0.110734
  87 H :    0.113694
  88 H :    0.121956
  89 H :    0.112157

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.789587  s :     2.789587
      pz      :     1.018453  p :     3.034887
      px      :     1.003173
      py      :     1.013262
      dz2     :     0.056008  d :     0.376017
      dxz     :     0.079550
      dyz     :     0.085872
      dx2y2   :     0.056288
      dxy     :     0.098299
      f0      :     0.004717  f :     0.037477
      f+1     :     0.004643
      f-1     :     0.005936
      f+2     :     0.004392
      f-2     :     0.005909
      f+3     :     0.006036
      f-3     :     0.005843
  1 C s       :     2.777099  s :     2.777099
      pz      :     1.011051  p :     3.027560
      px      :     1.014496
      py      :     1.002014
      dz2     :     0.079713  d :     0.400631
      dxz     :     0.094739
      dyz     :     0.048476
      dx2y2   :     0.103216
      dxy     :     0.074488
      f0      :     0.004447  f :     0.041546
      f+1     :     0.006491
      f-1     :     0.004360
      f+2     :     0.007838
      f-2     :     0.004390
      f+3     :     0.005080
      f-3     :     0.008940
  2 C s       :     2.755879  s :     2.755879
      pz      :     1.014026  p :     3.031337
      px      :     1.003962
      py      :     1.013348
      dz2     :     0.098288  d :     0.418459
      dxz     :     0.079597
      dyz     :     0.058149
      dx2y2   :     0.084415
      dxy     :     0.098009
      f0      :     0.004653  f :     0.044651
      f+1     :     0.005803
      f-1     :     0.007028
      f+2     :     0.008661
      f-2     :     0.004752
      f+3     :     0.007447
      f-3     :     0.006307
  3 C s       :     2.773962  s :     2.773962
      pz      :     1.019415  p :     3.019466
      px      :     0.988592
      py      :     1.011460
      dz2     :     0.072688  d :     0.409340
      dxz     :     0.085546
      dyz     :     0.088208
      dx2y2   :     0.058762
      dxy     :     0.104135
      f0      :     0.006415  f :     0.041227
      f+1     :     0.005456
      f-1     :     0.005938
      f+2     :     0.005175
      f-2     :     0.006534
      f+3     :     0.005758
      f-3     :     0.005951
  4 C s       :     2.792290  s :     2.792290
      pz      :     1.027121  p :     3.033368
      px      :     0.997115
      py      :     1.009132
      dz2     :     0.095376  d :     0.359067
      dxz     :     0.058632
      dyz     :     0.031700
      dx2y2   :     0.096425
      dxy     :     0.076934
      f0      :     0.005333  f :     0.035646
      f+1     :     0.003396
      f-1     :     0.002293
      f+2     :     0.004985
      f-2     :     0.007376
      f+3     :     0.006245
      f-3     :     0.006018
  5 H s       :     0.823350  s :     0.823350
      pz      :     0.016771  p :     0.060383
      px      :     0.022031
      py      :     0.021581
  6 H s       :     0.820754  s :     0.820754
      pz      :     0.023288  p :     0.057089
      px      :     0.015648
      py      :     0.018153
  7 H s       :     0.819231  s :     0.819231
      pz      :     0.013174  p :     0.055371
      px      :     0.012460
      py      :     0.029737
  8 H s       :     0.821861  s :     0.821861
      pz      :     0.029471  p :     0.058372
      px      :     0.016168
      py      :     0.012732
  9 H s       :     0.821157  s :     0.821157
      pz      :     0.014805  p :     0.064573
      px      :     0.018339
      py      :     0.031429
 10 H s       :     0.817853  s :     0.817853
      pz      :     0.028540  p :     0.060374
      px      :     0.014719
      py      :     0.017115
 11 H s       :     0.819115  s :     0.819115
      pz      :     0.024097  p :     0.060234
      px      :     0.017140
      py      :     0.018997
 12 H s       :     0.821638  s :     0.821638
      pz      :     0.014360  p :     0.054031
      px      :     0.021308
      py      :     0.018363
 13 H s       :     0.823147  s :     0.823147
      pz      :     0.035881  p :     0.063287
      px      :     0.013725
      py      :     0.013681
 14 H s       :     0.818855  s :     0.818855
      pz      :     0.012800  p :     0.056317
      px      :     0.010766
      py      :     0.032751
 15 C s       :     2.783385  s :     2.783385
      pz      :     1.019686  p :     3.022541
      px      :     1.008311
      py      :     0.994545
      dz2     :     0.090553  d :     0.386738
      dxz     :     0.079722
      dyz     :     0.054250
      dx2y2   :     0.060335
      dxy     :     0.101878
      f0      :     0.002574  f :     0.040613
      f+1     :     0.008289
      f-1     :     0.005127
      f+2     :     0.007334
      f-2     :     0.006618
      f+3     :     0.005999
      f-3     :     0.004671
 16 C s       :     2.756380  s :     2.756380
      pz      :     1.019184  p :     3.029075
      px      :     1.008633
      py      :     1.001258
      dz2     :     0.067886  d :     0.443108
      dxz     :     0.096285
      dyz     :     0.106464
      dx2y2   :     0.093881
      dxy     :     0.078592
      f0      :     0.007936  f :     0.045544
      f+1     :     0.005652
      f-1     :     0.005591
      f+2     :     0.006815
      f-2     :     0.006793
      f+3     :     0.005293
      f-3     :     0.007465
 17 C s       :     2.754302  s :     2.754302
      pz      :     1.015255  p :     3.027481
      px      :     0.997025
      py      :     1.015201
      dz2     :     0.095097  d :     0.426827
      dxz     :     0.060471
      dyz     :     0.075264
      dx2y2   :     0.089460
      dxy     :     0.106535
      f0      :     0.005811  f :     0.045660
      f+1     :     0.003229
      f-1     :     0.007154
      f+2     :     0.005116
      f-2     :     0.009307
      f+3     :     0.006700
      f-3     :     0.008343
 18 C s       :     2.789184  s :     2.789184
      pz      :     1.008843  p :     3.040454
      px      :     1.013213
      py      :     1.018398
      dz2     :     0.090251  d :     0.376934
      dxz     :     0.078985
      dyz     :     0.047105
      dx2y2   :     0.072218
      dxy     :     0.088377
      f0      :     0.005932  f :     0.038868
      f+1     :     0.004660
      f-1     :     0.003891
      f+2     :     0.003264
      f-2     :     0.007699
      f+3     :     0.008659
      f-3     :     0.004764
 19 C s       :     2.809316  s :     2.809316
      pz      :     1.009803  p :     3.024388
      px      :     0.998006
      py      :     1.016579
      dz2     :     0.053383  d :     0.367049
      dxz     :     0.079470
      dyz     :     0.093104
      dx2y2   :     0.074175
      dxy     :     0.066917
      f0      :     0.004747  f :     0.034614
      f+1     :     0.004604
      f-1     :     0.005186
      f+2     :     0.005398
      f-2     :     0.004442
      f+3     :     0.004776
      f-3     :     0.005461
 20 H s       :     0.812450  s :     0.812450
      pz      :     0.009829  p :     0.051870
      px      :     0.018842
      py      :     0.023200
 21 H s       :     0.817789  s :     0.817789
      pz      :     0.030786  p :     0.061278
      px      :     0.017619
      py      :     0.012874
 22 H s       :     0.822807  s :     0.822807
      pz      :     0.019679  p :     0.059712
      px      :     0.025397
      py      :     0.014636
 23 H s       :     0.821970  s :     0.821970
      pz      :     0.016672  p :     0.056404
      px      :     0.012970
      py      :     0.026763
 24 H s       :     0.817985  s :     0.817985
      pz      :     0.014901  p :     0.055902
      px      :     0.025183
      py      :     0.015818
 25 H s       :     0.820674  s :     0.820674
      pz      :     0.034674  p :     0.067117
      px      :     0.015677
      py      :     0.016767
 26 H s       :     0.812079  s :     0.812079
      pz      :     0.012377  p :     0.056302
      px      :     0.018370
      py      :     0.025555
 27 H s       :     0.820079  s :     0.820079
      pz      :     0.033633  p :     0.060207
      px      :     0.012938
      py      :     0.013636
 28 H s       :     0.821383  s :     0.821383
      pz      :     0.022484  p :     0.055829
      px      :     0.012024
      py      :     0.021320
 29 H s       :     0.823593  s :     0.823593
      pz      :     0.012402  p :     0.049625
      px      :     0.026130
      py      :     0.011093
 30 C s       :     2.749361  s :     2.749361
      pz      :     1.016841  p :     3.017673
      px      :     0.991982
      py      :     1.008850
      dz2     :     0.053112  d :     0.440562
      dxz     :     0.100412
      dyz     :     0.098938
      dx2y2   :     0.081584
      dxy     :     0.106518
      f0      :     0.005015  f :     0.045917
      f+1     :     0.004844
      f-1     :     0.008392
      f+2     :     0.005855
      f-2     :     0.006452
      f+3     :     0.006230
      f-3     :     0.009129
 31 C s       :     2.769927  s :     2.769927
      pz      :     1.005264  p :     3.017449
      px      :     1.011309
      py      :     1.000876
      dz2     :     0.119250  d :     0.414373
      dxz     :     0.079570
      dyz     :     0.034508
      dx2y2   :     0.080185
      dxy     :     0.100861
      f0      :     0.003660  f :     0.043634
      f+1     :     0.007305
      f-1     :     0.003896
      f+2     :     0.007669
      f-2     :     0.008148
      f+3     :     0.007622
      f-3     :     0.005334
 32 C s       :     2.775859  s :     2.775859
      pz      :     1.016809  p :     3.020829
      px      :     1.010600
      py      :     0.993420
      dz2     :     0.050087  d :     0.406245
      dxz     :     0.098178
      dyz     :     0.089189
      dx2y2   :     0.100113
      dxy     :     0.068678
      f0      :     0.005097  f :     0.040839
      f+1     :     0.006870
      f-1     :     0.004547
      f+2     :     0.005795
      f-2     :     0.004875
      f+3     :     0.006857
      f-3     :     0.006799
 33 C s       :     2.779272  s :     2.779272
      pz      :     1.009041  p :     3.018878
      px      :     1.008742
      py      :     1.001095
      dz2     :     0.079306  d :     0.387736
      dxz     :     0.068228
      dyz     :     0.058949
      dx2y2   :     0.078459
      dxy     :     0.102795
      f0      :     0.004697  f :     0.039914
      f+1     :     0.003359
      f-1     :     0.004597
      f+2     :     0.005804
      f-2     :     0.006884
      f+3     :     0.008826
      f-3     :     0.005747
 34 C s       :     2.744137  s :     2.744137
      pz      :     1.018587  p :     3.030644
      px      :     1.008185
      py      :     1.003871
      dz2     :     0.069920  d :     0.438084
      dxz     :     0.093384
      dyz     :     0.071578
      dx2y2   :     0.114553
      dxy     :     0.088650
      f0      :     0.003864  f :     0.046829
      f+1     :     0.007754
      f-1     :     0.004603
      f+2     :     0.007662
      f-2     :     0.005207
      f+3     :     0.008516
      f-3     :     0.009223
 35 H s       :     0.806156  s :     0.806156
      pz      :     0.023509  p :     0.065727
      px      :     0.019328
      py      :     0.022890
 36 H s       :     0.820638  s :     0.820638
      pz      :     0.018554  p :     0.057411
      px      :     0.023975
      py      :     0.014883
 37 H s       :     0.823383  s :     0.823383
      pz      :     0.031504  p :     0.054592
      px      :     0.010896
      py      :     0.012191
 38 H s       :     0.817059  s :     0.817059
      pz      :     0.011519  p :     0.056087
      px      :     0.017153
      py      :     0.027415
 39 H s       :     0.818343  s :     0.818343
      pz      :     0.020605  p :     0.058781
      px      :     0.025111
      py      :     0.013064
 40 H s       :     0.822079  s :     0.822079
      pz      :     0.017894  p :     0.052873
      px      :     0.011522
      py      :     0.023457
 41 H s       :     0.820558  s :     0.820558
      pz      :     0.015512  p :     0.058356
      px      :     0.020811
      py      :     0.022032
 42 H s       :     0.825206  s :     0.825206
      pz      :     0.031775  p :     0.056733
      px      :     0.013018
      py      :     0.011940
 43 H s       :     0.816357  s :     0.816357
      pz      :     0.018055  p :     0.061489
      px      :     0.014363
      py      :     0.029071
 44 H s       :     0.817314  s :     0.817314
      pz      :     0.029515  p :     0.062956
      px      :     0.018138
      py      :     0.015303
 45 C s       :     2.772359  s :     2.772359
      pz      :     1.014759  p :     3.031027
      px      :     1.001942
      py      :     1.014327
      dz2     :     0.088190  d :     0.399038
      dxz     :     0.103340
      dyz     :     0.058872
      dx2y2   :     0.085858
      dxy     :     0.062777
      f0      :     0.006774  f :     0.041523
      f+1     :     0.005757
      f-1     :     0.006719
      f+2     :     0.003435
      f-2     :     0.008426
      f+3     :     0.004970
      f-3     :     0.005443
 46 C s       :     2.766161  s :     2.766161
      pz      :     1.014973  p :     3.027574
      px      :     1.005176
      py      :     1.007426
      dz2     :     0.092863  d :     0.416184
      dxz     :     0.083517
      dyz     :     0.093027
      dx2y2   :     0.068626
      dxy     :     0.078152
      f0      :     0.009873  f :     0.044829
      f+1     :     0.007509
      f-1     :     0.004966
      f+2     :     0.006889
      f-2     :     0.005705
      f+3     :     0.004024
      f-3     :     0.005862
 47 C s       :     2.762861  s :     2.762861
      pz      :     1.012167  p :     3.031855
      px      :     1.009983
      py      :     1.009705
      dz2     :     0.067799  d :     0.409845
      dxz     :     0.088996
      dyz     :     0.078192
      dx2y2   :     0.071773
      dxy     :     0.103085
      f0      :     0.003845  f :     0.043833
      f+1     :     0.007791
      f-1     :     0.005895
      f+2     :     0.007230
      f-2     :     0.006312
      f+3     :     0.008546
      f-3     :     0.004213
 48 C s       :     2.786400  s :     2.786400
      pz      :     1.003714  p :     3.023835
      px      :     1.009789
      py      :     1.010332
      dz2     :     0.077788  d :     0.391640
      dxz     :     0.097561
      dyz     :     0.077044
      dx2y2   :     0.100287
      dxy     :     0.038961
      f0      :     0.008250  f :     0.039948
      f+1     :     0.005577
      f-1     :     0.004899
      f+2     :     0.005321
      f-2     :     0.006862
      f+3     :     0.003930
      f-3     :     0.005109
 49 C s       :     2.805087  s :     2.805087
      pz      :     1.006942  p :     3.019589
      px      :     1.006419
      py      :     1.006228
      dz2     :     0.075327  d :     0.367681
      dxz     :     0.052683
      dyz     :     0.087648
      dx2y2   :     0.056874
      dxy     :     0.095148
      f0      :     0.004852  f :     0.036562
      f+1     :     0.005629
      f-1     :     0.005018
      f+2     :     0.006962
      f-2     :     0.004122
      f+3     :     0.005704
      f-3     :     0.004275
 50 H s       :     0.819958  s :     0.819958
      pz      :     0.023929  p :     0.060236
      px      :     0.019481
      py      :     0.016826
 51 H s       :     0.823851  s :     0.823851
      pz      :     0.013980  p :     0.063256
      px      :     0.014499
      py      :     0.034777
 52 H s       :     0.821608  s :     0.821608
      pz      :     0.015458  p :     0.059898
      px      :     0.014458
      py      :     0.029982
 53 H s       :     0.811707  s :     0.811707
      pz      :     0.015384  p :     0.055830
      px      :     0.023973
      py      :     0.016474
 54 H s       :     0.810293  s :     0.810293
      pz      :     0.024368  p :     0.059392
      px      :     0.016301
      py      :     0.018723
 55 H s       :     0.817254  s :     0.817254
      pz      :     0.014376  p :     0.060441
      px      :     0.019631
      py      :     0.026434
 56 H s       :     0.821844  s :     0.821844
      pz      :     0.016915  p :     0.057795
      px      :     0.028273
      py      :     0.012607
 57 H s       :     0.821535  s :     0.821535
      pz      :     0.015880  p :     0.056844
      px      :     0.011143
      py      :     0.029821
 58 H s       :     0.826400  s :     0.826400
      pz      :     0.010771  p :     0.054175
      px      :     0.022320
      py      :     0.021084
 59 H s       :     0.823386  s :     0.823386
      pz      :     0.023834  p :     0.056429
      px      :     0.011089
      py      :     0.021507
 60 C s       :     2.761740  s :     2.761740
      pz      :     0.990701  p :     3.024935
      px      :     1.005341
      py      :     1.028893
      dz2     :     0.083481  d :     0.407279
      dxz     :     0.094737
      dyz     :     0.085016
      dx2y2   :     0.082164
      dxy     :     0.061881
      f0      :     0.008129  f :     0.043185
      f+1     :     0.006792
      f-1     :     0.005617
      f+2     :     0.006293
      f-2     :     0.005516
      f+3     :     0.005840
      f-3     :     0.004998
 61 C s       :     2.760981  s :     2.760981
      pz      :     0.996638  p :     3.031227
      px      :     1.013842
      py      :     1.020748
      dz2     :     0.066370  d :     0.412172
      dxz     :     0.101698
      dyz     :     0.099065
      dx2y2   :     0.064302
      dxy     :     0.080738
      f0      :     0.009565  f :     0.044401
      f+1     :     0.006930
      f-1     :     0.004168
      f+2     :     0.004087
      f-2     :     0.007326
      f+3     :     0.008437
      f-3     :     0.003887
 62 C s       :     2.784569  s :     2.784569
      pz      :     1.001042  p :     3.022670
      px      :     1.006851
      py      :     1.014776
      dz2     :     0.110613  d :     0.382895
      dxz     :     0.090916
      dyz     :     0.056362
      dx2y2   :     0.080004
      dxy     :     0.045001
      f0      :     0.006100  f :     0.038774
      f+1     :     0.007296
      f-1     :     0.007464
      f+2     :     0.005371
      f-2     :     0.006365
      f+3     :     0.001045
      f-3     :     0.005133
 63 C s       :     2.787787  s :     2.787787
      pz      :     0.993336  p :     3.023898
      px      :     1.014918
      py      :     1.015644
      dz2     :     0.063381  d :     0.398075
      dxz     :     0.101438
      dyz     :     0.088704
      dx2y2   :     0.061944
      dxy     :     0.082608
      f0      :     0.005655  f :     0.039842
      f+1     :     0.007785
      f-1     :     0.005038
      f+2     :     0.004244
      f-2     :     0.006410
      f+3     :     0.007059
      f-3     :     0.003652
 64 C s       :     2.771959  s :     2.771959
      pz      :     1.000932  p :     3.029402
      px      :     1.005477
      py      :     1.022992
      dz2     :     0.101549  d :     0.399564
      dxz     :     0.080738
      dyz     :     0.073618
      dx2y2   :     0.102171
      dxy     :     0.041488
      f0      :     0.005638  f :     0.041394
      f+1     :     0.008465
      f-1     :     0.008545
      f+2     :     0.005089
      f-2     :     0.004976
      f+3     :     0.004521
      f-3     :     0.004159
 65 H s       :     0.823263  s :     0.823263
      pz      :     0.014815  p :     0.055281
      px      :     0.025382
      py      :     0.015084
 66 H s       :     0.816685  s :     0.816685
      pz      :     0.020275  p :     0.071734
      px      :     0.018772
      py      :     0.032686
 67 H s       :     0.817937  s :     0.817937
      pz      :     0.017952  p :     0.060971
      px      :     0.021462
      py      :     0.021556
 68 H s       :     0.817859  s :     0.817859
      pz      :     0.021525  p :     0.062084
      px      :     0.016481
      py      :     0.024077
 69 H s       :     0.820733  s :     0.820733
      pz      :     0.011738  p :     0.059731
      px      :     0.031830
      py      :     0.016164
 70 H s       :     0.815935  s :     0.815935
      pz      :     0.011482  p :     0.054112
      px      :     0.010671
      py      :     0.031960
 71 H s       :     0.821642  s :     0.821642
      pz      :     0.022134  p :     0.055372
      px      :     0.015460
      py      :     0.017778
 72 H s       :     0.820150  s :     0.820150
      pz      :     0.014783  p :     0.050989
      px      :     0.014416
      py      :     0.021790
 73 H s       :     0.822846  s :     0.822846
      pz      :     0.015690  p :     0.064734
      px      :     0.015671
      py      :     0.033373
 74 H s       :     0.822447  s :     0.822447
      pz      :     0.012826  p :     0.054437
      px      :     0.029960
      py      :     0.011652
 75 C s       :     2.757468  s :     2.757468
      pz      :     0.982039  p :     3.027551
      px      :     1.025929
      py      :     1.019583
      dz2     :     0.083348  d :     0.416234
      dxz     :     0.063972
      dyz     :     0.118465
      dx2y2   :     0.089223
      dxy     :     0.061225
      f0      :     0.008596  f :     0.042370
      f+1     :     0.004504
      f-1     :     0.006979
      f+2     :     0.005561
      f-2     :     0.005204
      f+3     :     0.005916
      f-3     :     0.005610
 76 C s       :     2.798009  s :     2.798009
      pz      :     0.995849  p :     3.018261
      px      :     1.015870
      py      :     1.006542
      dz2     :     0.094814  d :     0.378213
      dxz     :     0.065725
      dyz     :     0.084741
      dx2y2   :     0.065069
      dxy     :     0.067865
      f0      :     0.005192  f :     0.037696
      f+1     :     0.004999
      f-1     :     0.009747
      f+2     :     0.005989
      f-2     :     0.003995
      f+3     :     0.003896
      f-3     :     0.003879
 77 C s       :     2.793289  s :     2.793289
      pz      :     1.003277  p :     3.031740
      px      :     1.024593
      py      :     1.003870
      dz2     :     0.070359  d :     0.375847
      dxz     :     0.054631
      dyz     :     0.095516
      dx2y2   :     0.096043
      dxy     :     0.059298
      f0      :     0.003532  f :     0.037774
      f+1     :     0.003981
      f-1     :     0.009073
      f+2     :     0.004477
      f-2     :     0.006649
      f+3     :     0.006544
      f-3     :     0.003518
 78 C s       :     2.785306  s :     2.785306
      pz      :     0.999981  p :     3.023278
      px      :     1.026803
      py      :     0.996494
      dz2     :     0.097441  d :     0.383225
      dxz     :     0.061274
      dyz     :     0.096521
      dx2y2   :     0.031286
      dxy     :     0.096704
      f0      :     0.008706  f :     0.038299
      f+1     :     0.004231
      f-1     :     0.006362
      f+2     :     0.007524
      f-2     :     0.004828
      f+3     :     0.001658
      f-3     :     0.004990
 79 C s       :     2.754618  s :     2.754618
      pz      :     0.996928  p :     3.031852
      px      :     1.020973
      py      :     1.013951
      dz2     :     0.080572  d :     0.426117
      dxz     :     0.053685
      dyz     :     0.118325
      dx2y2   :     0.101959
      dxy     :     0.071576
      f0      :     0.007442  f :     0.044913
      f+1     :     0.005272
      f-1     :     0.007075
      f+2     :     0.005008
      f-2     :     0.007644
      f+3     :     0.007098
      f-3     :     0.005374
 80 H s       :     0.821147  s :     0.821147
      pz      :     0.019671  p :     0.061620
      px      :     0.019921
      py      :     0.022028
 81 H s       :     0.806657  s :     0.806657
      pz      :     0.015908  p :     0.064350
      px      :     0.033330
      py      :     0.015112
 82 H s       :     0.819264  s :     0.819264
      pz      :     0.010863  p :     0.051200
      px      :     0.019453
      py      :     0.020884
 83 H s       :     0.813924  s :     0.813924
      pz      :     0.014415  p :     0.055443
      px      :     0.029536
      py      :     0.011491
 84 H s       :     0.824575  s :     0.824575
      pz      :     0.013170  p :     0.061308
      px      :     0.034985
      py      :     0.013152
 85 H s       :     0.820819  s :     0.820819
      pz      :     0.024261  p :     0.056259
      px      :     0.018109
      py      :     0.013889
 86 H s       :     0.828709  s :     0.828709
      pz      :     0.014356  p :     0.060557
      px      :     0.026507
      py      :     0.019694
 87 H s       :     0.827134  s :     0.827134
      pz      :     0.014976  p :     0.059172
      px      :     0.024115
      py      :     0.020081
 88 H s       :     0.820209  s :     0.820209
      pz      :     0.022721  p :     0.057835
      px      :     0.017111
      py      :     0.018003
 89 H s       :     0.822344  s :     0.822344
      pz      :     0.015630  p :     0.065498
      px      :     0.035046
      py      :     0.014822


                      *****************************
                      * 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      6.1553     6.0000    -0.1553     3.8481     3.8481    -0.0000
  1 C      6.1853     6.0000    -0.1853     3.9020     3.9020    -0.0000
  2 C      6.1193     6.0000    -0.1193     3.9053     3.9053    -0.0000
  3 C      6.1514     6.0000    -0.1514     3.9075     3.9075     0.0000
  4 C      6.1726     6.0000    -0.1726     3.8979     3.8979    -0.0000
  5 H      0.9444     1.0000     0.0556     0.9975     0.9975    -0.0000
  6 H      0.9169     1.0000     0.0831     0.9735     0.9735    -0.0000
  7 H      0.9193     1.0000     0.0807     0.9757     0.9757    -0.0000
  8 H      0.9273     1.0000     0.0727     0.9786     0.9786    -0.0000
  9 H      0.9197     1.0000     0.0803     0.9810     0.9810     0.0000
 10 H      0.9295     1.0000     0.0705     0.9766     0.9766     0.0000
 11 H      0.9179     1.0000     0.0821     0.9750     0.9750    -0.0000
 12 H      0.9225     1.0000     0.0775     0.9768     0.9768     0.0000
 13 H      0.9213     1.0000     0.0787     0.9817     0.9817    -0.0000
 14 H      0.9017     1.0000     0.0983     0.9681     0.9681     0.0000
 15 C      6.1100     6.0000    -0.1100     3.9116     3.9116    -0.0000
 16 C      6.1677     6.0000    -0.1677     3.8872     3.8872    -0.0000
 17 C      6.1140     6.0000    -0.1140     3.8999     3.8999    -0.0000
 18 C      6.2141     6.0000    -0.2141     3.8705     3.8705    -0.0000
 19 C      6.2206     6.0000    -0.2206     3.9128     3.9128    -0.0000
 20 H      0.9222     1.0000     0.0778     0.9820     0.9820     0.0000
 21 H      0.9001     1.0000     0.0999     0.9736     0.9736    -0.0000
 22 H      0.9572     1.0000     0.0428     0.9806     0.9806    -0.0000
 23 H      0.9278     1.0000     0.0722     0.9794     0.9794     0.0000
 24 H      0.9197     1.0000     0.0803     0.9726     0.9726    -0.0000
 25 H      0.9196     1.0000     0.0804     0.9841     0.9841     0.0000
 26 H      0.9251     1.0000     0.0749     0.9819     0.9819    -0.0000
 27 H      0.8971     1.0000     0.1029     0.9710     0.9710    -0.0000
 28 H      0.8998     1.0000     0.1002     0.9710     0.9710    -0.0000
 29 H      0.9014     1.0000     0.0986     0.9719     0.9719    -0.0000
 30 C      6.1206     6.0000    -0.1206     3.8839     3.8839    -0.0000
 31 C      6.1522     6.0000    -0.1522     3.9064     3.9064    -0.0000
 32 C      6.1932     6.0000    -0.1932     3.9154     3.9154    -0.0000
 33 C      6.1312     6.0000    -0.1312     3.8687     3.8687    -0.0000
 34 C      6.1709     6.0000    -0.1709     3.9308     3.9308     0.0000
 35 H      0.9364     1.0000     0.0636     0.9776     0.9776    -0.0000
 36 H      0.9115     1.0000     0.0885     0.9747     0.9747     0.0000
 37 H      0.9189     1.0000     0.0811     0.9727     0.9727     0.0000
 38 H      0.9188     1.0000     0.0812     0.9784     0.9784    -0.0000
 39 H      0.9170     1.0000     0.0830     0.9780     0.9780    -0.0000
 40 H      0.9104     1.0000     0.0896     0.9687     0.9687    -0.0000
 41 H      0.9141     1.0000     0.0859     0.9739     0.9739     0.0000
 42 H      0.9584     1.0000     0.0416     0.9931     0.9931    -0.0000
 43 H      0.9295     1.0000     0.0705     0.9760     0.9760    -0.0000
 44 H      0.9174     1.0000     0.0826     0.9724     0.9724     0.0000
 45 C      6.1430     6.0000    -0.1430     3.8547     3.8547     0.0000
 46 C      6.1937     6.0000    -0.1937     3.9019     3.9019     0.0000
 47 C      6.0536     6.0000    -0.0536     3.8788     3.8788     0.0000
 48 C      6.1811     6.0000    -0.1811     3.8890     3.8890    -0.0000
 49 C      6.1924     6.0000    -0.1924     3.8878     3.8878    -0.0000
 50 H      0.9229     1.0000     0.0771     0.9758     0.9758     0.0000
 51 H      0.9267     1.0000     0.0733     0.9881     0.9881     0.0000
 52 H      0.9007     1.0000     0.0993     0.9713     0.9713     0.0000
 53 H      0.9293     1.0000     0.0707     0.9746     0.9746    -0.0000
 54 H      0.9747     1.0000     0.0253     1.0062     1.0062    -0.0000
 55 H      0.9116     1.0000     0.0884     0.9786     0.9786     0.0000
 56 H      0.9108     1.0000     0.0892     0.9741     0.9741    -0.0000
 57 H      0.9242     1.0000     0.0758     0.9772     0.9772    -0.0000
 58 H      0.9189     1.0000     0.0811     0.9758     0.9758    -0.0000
 59 H      0.9154     1.0000     0.0846     0.9778     0.9778    -0.0000
 60 C      6.1338     6.0000    -0.1338     3.8726     3.8726    -0.0000
 61 C      6.1672     6.0000    -0.1672     3.8941     3.8941    -0.0000
 62 C      6.1632     6.0000    -0.1632     3.9176     3.9176     0.0000
 63 C      6.1344     6.0000    -0.1344     3.8518     3.8518    -0.0000
 64 C      6.1798     6.0000    -0.1798     3.9170     3.9170     0.0000
 65 H      0.9186     1.0000     0.0814     0.9756     0.9756    -0.0000
 66 H      0.9319     1.0000     0.0681     0.9832     0.9832    -0.0000
 67 H      0.9292     1.0000     0.0708     0.9788     0.9788     0.0000
 68 H      0.9102     1.0000     0.0898     0.9739     0.9739    -0.0000
 69 H      0.8951     1.0000     0.1049     0.9703     0.9703     0.0000
 70 H      0.9240     1.0000     0.0760     0.9803     0.9803     0.0000
 71 H      0.9573     1.0000     0.0427     0.9897     0.9897    -0.0000
 72 H      0.9221     1.0000     0.0779     0.9733     0.9733     0.0000
 73 H      0.9186     1.0000     0.0814     0.9771     0.9771     0.0000
 74 H      0.9167     1.0000     0.0833     0.9775     0.9775     0.0000
 75 C      6.1337     6.0000    -0.1337     3.9224     3.9224    -0.0000
 76 C      6.1704     6.0000    -0.1704     3.9073     3.9073    -0.0000
 77 C      6.1650     6.0000    -0.1650     3.8846     3.8846    -0.0000
 78 C      6.2048     6.0000    -0.2048     3.8707     3.8707    -0.0000
 79 C      6.1493     6.0000    -0.1493     3.8820     3.8820    -0.0000
 80 H      0.9200     1.0000     0.0800     0.9801     0.9801    -0.0000
 81 H      0.9121     1.0000     0.0879     0.9739     0.9739     0.0000
 82 H      0.9190     1.0000     0.0810     0.9796     0.9796    -0.0000
 83 H      0.8972     1.0000     0.1028     0.9732     0.9732    -0.0000
 84 H      0.9185     1.0000     0.0815     0.9755     0.9755    -0.0000
 85 H      0.9126     1.0000     0.0874     0.9793     0.9793    -0.0000
 86 H      0.9326     1.0000     0.0674     0.9781     0.9781    -0.0000
 87 H      0.9126     1.0000     0.0874     0.9735     0.9735    -0.0000
 88 H      0.9274     1.0000     0.0726     0.9802     0.9802    -0.0000
 89 H      0.9224     1.0000     0.0776     0.9773     0.9773    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9653 B(  0-C ,  4-C ) :   0.9582 B(  0-C ,  5-H ) :   0.9907 
B(  0-C ,  6-H ) :   0.9914 B(  1-C ,  2-C ) :   0.9758 B(  1-C ,  7-H ) :   0.9935 
B(  1-C ,  8-H ) :   0.9930 B(  2-C ,  3-C ) :   0.9758 B(  2-C ,  9-H ) :   0.9969 
B(  2-C , 10-H ) :   0.9963 B(  3-C ,  4-C ) :   0.9776 B(  3-C , 11-H ) :   0.9985 
B(  3-C , 12-H ) :   0.9930 B(  4-C , 13-H ) :   0.9965 B(  4-C , 14-H ) :   0.9868 
B( 15-C , 16-C ) :   0.9688 B( 15-C , 19-C ) :   0.9949 B( 15-C , 20-H ) :   0.9899 
B( 15-C , 21-H ) :   0.9866 B( 16-C , 17-C ) :   0.9673 B( 16-C , 22-H ) :   1.0131 
B( 16-C , 23-H ) :   0.9924 B( 17-C , 18-C ) :   0.9728 B( 17-C , 24-H ) :   0.9934 
B( 17-C , 25-H ) :   1.0031 B( 18-C , 19-C ) :   0.9525 B( 18-C , 26-H ) :   1.0042 
B( 18-C , 27-H ) :   0.9824 B( 19-C , 28-H ) :   0.9907 B( 19-C , 29-H ) :   0.9871 
B( 30-C , 31-C ) :   0.9629 B( 30-C , 34-C ) :   0.9811 B( 30-C , 35-H ) :   1.0037 
B( 30-C , 36-H ) :   0.9832 B( 31-C , 32-C ) :   0.9852 B( 31-C , 37-H ) :   0.9848 
B( 31-C , 38-H ) :   0.9978 B( 32-C , 33-C ) :   0.9598 B( 32-C , 39-H ) :   0.9973 
B( 32-C , 40-H ) :   0.9908 B( 33-C , 34-C ) :   0.9694 B( 33-C , 41-H ) :   0.9944 
B( 33-C , 42-H ) :   0.9953 B( 34-C , 43-H ) :   0.9964 B( 34-C , 44-H ) :   0.9937 
B( 45-C , 46-C ) :   0.9492 B( 45-C , 49-C ) :   0.9688 B( 45-C , 50-H ) :   0.9952 
B( 45-C , 51-H ) :   0.9889 B( 46-C , 47-C ) :   0.9741 B( 46-C , 52-H ) :   0.9855 
B( 46-C , 53-H ) :   0.9981 B( 47-C , 48-C ) :   0.9635 B( 47-C , 54-H ) :   0.9933 
B( 47-C , 55-H ) :   0.9850 B( 48-C , 49-C ) :   0.9654 B( 48-C , 56-H ) :   0.9872 
B( 48-C , 57-H ) :   0.9937 B( 49-C , 58-H ) :   0.9871 B( 49-C , 59-H ) :   0.9925 
B( 60-C , 61-C ) :   0.9554 B( 60-C , 64-C ) :   0.9742 B( 60-C , 65-H ) :   0.9882 
B( 60-C , 66-H ) :   1.0027 B( 61-C , 62-C ) :   0.9810 B( 61-C , 67-H ) :   1.0022 
B( 61-C , 68-H ) :   0.9886 B( 62-C , 63-C ) :   0.9680 B( 62-C , 69-H ) :   0.9857 
B( 62-C , 70-H ) :   0.9914 B( 63-C , 64-C ) :   0.9632 B( 63-C , 71-H ) :   0.9953 
B( 63-C , 72-H ) :   0.9856 B( 64-C , 73-H ) :   1.0048 B( 64-C , 74-H ) :   0.9839 
B( 75-C , 76-C ) :   0.9803 B( 75-C , 79-C ) :   0.9732 B( 75-C , 80-H ) :   0.9886 
B( 75-C , 81-H ) :   0.9940 B( 76-C , 77-C ) :   0.9761 B( 76-C , 82-H ) :   0.9825 
B( 76-C , 83-H ) :   0.9836 B( 77-C , 78-C ) :   0.9583 B( 77-C , 84-H ) :   0.9910 
B( 77-C , 85-H ) :   0.9929 B( 78-C , 79-C ) :   0.9539 B( 78-C , 86-H ) :   0.9987 
B( 78-C , 87-H ) :   0.9899 B( 79-C , 88-H ) :   0.9972 B( 79-C , 89-H ) :   0.9919 


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

Total SCF time: 0 days 0 hours 3 min 48 sec 

Total time                  ....     228.153 sec
Sum of individual times     ....     224.238 sec  ( 98.3%)

Fock matrix formation       ....     209.768 sec  ( 91.9%)
  Split-RI-J                ....      19.677 sec  (  9.4% of F)
  Chain of spheres X        ....     189.212 sec  ( 90.2% of F)
Diagonalization             ....       2.165 sec  (  0.9%)
Density matrix formation    ....       0.316 sec  (  0.1%)
Population analysis         ....       0.530 sec  (  0.2%)
Initial guess               ....       1.964 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.691 sec  (  0.7%)
SOSCF solution              ....       1.995 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 281.8 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.124 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.833 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 (    1.806 sec)
  Aux angular momentum 1               ... done (    2.701 sec)
  Aux angular momentum 2               ... done (    2.776 sec)
  Aux angular momentum 3               ... done (    1.813 sec)
  Aux angular momentum 4               ... done (    0.776 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.340 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     0.801 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     5.444 sec

  Phase 2 completed in     6.763 sec
RI-Integral transformation completed in    17.112 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 =  1261.530 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.067068114 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                  ...    24128
Total number of batches                      ...      418
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4112.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6380e-01 (   8.6 sec)
     CP-SCF ITERATION   1:   3.4839e-02 (   8.7 sec)
     CP-SCF ITERATION   2:   7.7901e-03 (   8.8 sec)
     CP-SCF ITERATION   3:   1.4927e-03 (   8.8 sec)
     CP-SCF ITERATION   4:   4.4327e-04 (   8.9 sec)
     CP-SCF ITERATION   5:   8.4323e-05 (   8.8 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                  ...   404989
Total number of batches                      ...     6377
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4500
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 :   -0.162244
   1 C :   -0.192917
   2 C :   -0.127135
   3 C :   -0.159414
   4 C :   -0.180123
   5 H :    0.058692
   6 H :    0.087170
   7 H :    0.084612
   8 H :    0.076652
   9 H :    0.084200
  10 H :    0.074368
  11 H :    0.085925
  12 H :    0.081417
  13 H :    0.082753
  14 H :    0.102009
  15 C :   -0.117202
  16 C :   -0.176340
  17 C :   -0.123128
  18 C :   -0.220664
  19 C :   -0.229104
  20 H :    0.081751
  21 H :    0.103861
  22 H :    0.046659
  23 H :    0.076491
  24 H :    0.084475
  25 H :    0.084323
  26 H :    0.078697
  27 H :    0.106800
  28 H :    0.104083
  29 H :    0.102428
  30 C :   -0.128579
  31 C :   -0.159800
  32 C :   -0.201134
  33 C :   -0.138628
  34 C :   -0.178302
  35 H :    0.067457
  36 H :    0.092401
  37 H :    0.084813
  38 H :    0.085034
  39 H :    0.086828
  40 H :    0.093334
  41 H :    0.089773
  42 H :    0.045317
  43 H :    0.074245
  44 H :    0.086514
  45 C :   -0.150471
  46 C :   -0.201938
  47 C :   -0.061016
  48 C :   -0.188697
  49 C :   -0.200104
  50 H :    0.081197
  51 H :    0.076715
  52 H :    0.103187
  53 H :    0.074840
  54 H :    0.028602
  55 H :    0.092461
  56 H :    0.093128
  57 H :    0.079568
  58 H :    0.084762
  59 H :    0.088447
  60 C :   -0.141675
  61 C :   -0.174542
  62 C :   -0.170878
  63 C :   -0.142337
  64 C :   -0.187427
  65 H :    0.085190
  66 H :    0.072069
  67 H :    0.074706
  68 H :    0.093576
  69 H :    0.108704
  70 H :    0.079695
  71 H :    0.046725
  72 H :    0.082125
  73 H :    0.085417
  74 H :    0.087109
  75 C :   -0.140855
  76 C :   -0.178180
  77 C :   -0.172560
  78 C :   -0.213402
  79 C :   -0.157410
  80 H :    0.084247
  81 H :    0.091374
  82 H :    0.084992
  83 H :    0.106483
  84 H :    0.085303
  85 H :    0.091236
  86 H :    0.071442
  87 H :    0.091517
  88 H :    0.076629
  89 H :    0.081676
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.241750
   1 C :   -0.250359
   2 C :   -0.253013
   3 C :   -0.247347
   4 C :   -0.224229
   5 H :    0.118017
   6 H :    0.123983
   7 H :    0.127091
   8 H :    0.121498
   9 H :    0.115964
  10 H :    0.123314
  11 H :    0.122314
  12 H :    0.126056
  13 H :    0.115419
  14 H :    0.126717
  15 C :   -0.236746
  16 C :   -0.276976
  17 C :   -0.257018
  18 C :   -0.249373
  19 C :   -0.239654
  20 H :    0.137391
  21 H :    0.122751
  22 H :    0.118946
  23 H :    0.123211
  24 H :    0.127706
  25 H :    0.113793
  26 H :    0.133262
  27 H :    0.121583
  28 H :    0.124728
  29 H :    0.128715
  30 C :   -0.256396
  31 C :   -0.248809
  32 C :   -0.247348
  33 C :   -0.229830
  34 C :   -0.262204
  35 H :    0.129454
  36 H :    0.123670
  37 H :    0.123733
  38 H :    0.128525
  39 H :    0.124574
  40 H :    0.126786
  41 H :    0.122819
  42 H :    0.119748
  43 H :    0.123637
  44 H :    0.121355
  45 C :   -0.247022
  46 C :   -0.258010
  47 C :   -0.251148
  48 C :   -0.245397
  49 C :   -0.233247
  50 H :    0.121482
  51 H :    0.114564
  52 H :    0.120209
  53 H :    0.133940
  54 H :    0.131748
  55 H :    0.124068
  56 H :    0.122182
  57 H :    0.123309
  58 H :    0.121258
  59 H :    0.122023
  60 C :   -0.240314
  61 C :   -0.251758
  62 C :   -0.232616
  63 C :   -0.253314
  64 C :   -0.245606
  65 H :    0.123142
  66 H :    0.113170
  67 H :    0.122675
  68 H :    0.121742
  69 H :    0.121412
  70 H :    0.131621
  71 H :    0.124696
  72 H :    0.130688
  73 H :    0.114053
  74 H :    0.124892
  75 C :   -0.246379
  76 C :   -0.236237
  77 C :   -0.242315
  78 C :   -0.234286
  79 C :   -0.260338
  80 H :    0.118997
  81 H :    0.130603
  82 H :    0.131410
  83 H :    0.132493
  84 H :    0.115910
  85 H :    0.124734
  86 H :    0.112406
  87 H :    0.115509
  88 H :    0.123524
  89 H :    0.113822

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.787883  s :     2.787883
      pz      :     1.009914  p :     3.008349
      px      :     0.994195
      py      :     1.004240
      dz2     :     0.061225  d :     0.402323
      dxz     :     0.084757
      dyz     :     0.091280
      dx2y2   :     0.061540
      dxy     :     0.103520
      f0      :     0.005447  f :     0.043196
      f+1     :     0.005348
      f-1     :     0.006744
      f+2     :     0.005168
      f-2     :     0.007058
      f+3     :     0.006778
      f-3     :     0.006653
  1 C s       :     2.775361  s :     2.775361
      pz      :     1.002794  p :     3.001443
      px      :     1.004774
      py      :     0.993875
      dz2     :     0.084815  d :     0.426201
      dxz     :     0.099179
      dyz     :     0.054527
      dx2y2   :     0.108429
      dxy     :     0.079252
      f0      :     0.005239  f :     0.047353
      f+1     :     0.007384
      f-1     :     0.005160
      f+2     :     0.008679
      f-2     :     0.005146
      f+3     :     0.006039
      f-3     :     0.009706
  2 C s       :     2.754079  s :     2.754079
      pz      :     1.005581  p :     3.004942
      px      :     0.994226
      py      :     1.005135
      dz2     :     0.103026  d :     0.443418
      dxz     :     0.084190
      dyz     :     0.064044
      dx2y2   :     0.089811
      dxy     :     0.102348
      f0      :     0.005440  f :     0.050574
      f+1     :     0.006655
      f-1     :     0.007983
      f+2     :     0.009422
      f-2     :     0.005529
      f+3     :     0.008467
      f-3     :     0.007080
  3 C s       :     2.772179  s :     2.772179
      pz      :     1.010784  p :     2.993657
      px      :     0.980107
      py      :     1.002766
      dz2     :     0.077492  d :     0.434450
      dxz     :     0.090557
      dyz     :     0.093552
      dx2y2   :     0.063843
      dxy     :     0.109005
      f0      :     0.007141  f :     0.047062
      f+1     :     0.006194
      f-1     :     0.006818
      f+2     :     0.005974
      f-2     :     0.007659
      f+3     :     0.006487
      f-3     :     0.006789
  4 C s       :     2.790629  s :     2.790629
      pz      :     1.019138  p :     3.006914
      px      :     0.987075
      py      :     1.000701
      dz2     :     0.100396  d :     0.385393
      dxz     :     0.063940
      dyz     :     0.037658
      dx2y2   :     0.100878
      dxy     :     0.082521
      f0      :     0.006317  f :     0.041293
      f+1     :     0.004133
      f-1     :     0.003018
      f+2     :     0.005645
      f-2     :     0.008134
      f+3     :     0.006997
      f-3     :     0.007049
  5 H s       :     0.815830  s :     0.815830
      pz      :     0.018427  p :     0.066153
      px      :     0.024161
      py      :     0.023565
  6 H s       :     0.813213  s :     0.813213
      pz      :     0.025493  p :     0.062803
      px      :     0.017377
      py      :     0.019932
  7 H s       :     0.811861  s :     0.811861
      pz      :     0.014661  p :     0.061048
      px      :     0.013907
      py      :     0.032480
  8 H s       :     0.814440  s :     0.814440
      pz      :     0.032059  p :     0.064062
      px      :     0.017879
      py      :     0.014124
  9 H s       :     0.813895  s :     0.813895
      pz      :     0.016142  p :     0.070141
      px      :     0.020018
      py      :     0.033981
 10 H s       :     0.810598  s :     0.810598
      pz      :     0.031154  p :     0.066089
      px      :     0.016238
      py      :     0.018697
 11 H s       :     0.811769  s :     0.811769
      pz      :     0.026303  p :     0.065916
      px      :     0.018854
      py      :     0.020759
 12 H s       :     0.814288  s :     0.814288
      pz      :     0.015899  p :     0.059656
      px      :     0.023500
      py      :     0.020258
 13 H s       :     0.815670  s :     0.815670
      pz      :     0.038779  p :     0.068911
      px      :     0.015098
      py      :     0.015034
 14 H s       :     0.811414  s :     0.811414
      pz      :     0.014218  p :     0.061869
      px      :     0.012175
      py      :     0.035476
 15 C s       :     2.781707  s :     2.781707
      pz      :     1.011042  p :     2.996206
      px      :     0.999274
      py      :     0.985890
      dz2     :     0.095143  d :     0.412456
      dxz     :     0.085367
      dyz     :     0.059809
      dx2y2   :     0.065537
      dxy     :     0.106601
      f0      :     0.003424  f :     0.046376
      f+1     :     0.009185
      f-1     :     0.005848
      f+2     :     0.008116
      f-2     :     0.007516
      f+3     :     0.006862
      f-3     :     0.005425
 16 C s       :     2.754582  s :     2.754582
      pz      :     1.010051  p :     3.002476
      px      :     0.999851
      py      :     0.992574
      dz2     :     0.072667  d :     0.468330
      dxz     :     0.101578
      dyz     :     0.111591
      dx2y2   :     0.098983
      dxy     :     0.083510
      f0      :     0.008674  f :     0.051588
      f+1     :     0.006430
      f-1     :     0.006406
      f+2     :     0.008047
      f-2     :     0.007746
      f+3     :     0.006046
      f-3     :     0.008238
 17 C s       :     2.752552  s :     2.752552
      pz      :     1.006957  p :     3.000818
      px      :     0.988406
      py      :     1.005456
      dz2     :     0.100160  d :     0.452031
      dxz     :     0.065657
      dyz     :     0.080728
      dx2y2   :     0.093970
      dxy     :     0.111515
      f0      :     0.006735  f :     0.051615
      f+1     :     0.004006
      f-1     :     0.008048
      f+2     :     0.005917
      f-2     :     0.010086
      f+3     :     0.007523
      f-3     :     0.009299
 18 C s       :     2.787499  s :     2.787499
      pz      :     1.000507  p :     3.013670
      px      :     1.003590
      py      :     1.009573
      dz2     :     0.095559  d :     0.403600
      dxz     :     0.084097
      dyz     :     0.052832
      dx2y2   :     0.076961
      dxy     :     0.094151
      f0      :     0.006812  f :     0.044604
      f+1     :     0.005628
      f-1     :     0.004649
      f+2     :     0.003942
      f-2     :     0.008505
      f+3     :     0.009431
      f-3     :     0.005636
 19 C s       :     2.807658  s :     2.807658
      pz      :     1.001095  p :     2.998646
      px      :     0.989852
      py      :     1.007699
      dz2     :     0.058570  d :     0.393111
      dxz     :     0.084900
      dyz     :     0.098065
      dx2y2   :     0.079165
      dxy     :     0.072411
      f0      :     0.005463  f :     0.040239
      f+1     :     0.005374
      f-1     :     0.005951
      f+2     :     0.006296
      f-2     :     0.005468
      f+3     :     0.005535
      f-3     :     0.006152
 20 H s       :     0.805180  s :     0.805180
      pz      :     0.011177  p :     0.057428
      px      :     0.020790
      py      :     0.025462
 21 H s       :     0.810484  s :     0.810484
      pz      :     0.033312  p :     0.066765
      px      :     0.019185
      py      :     0.014267
 22 H s       :     0.815357  s :     0.815357
      pz      :     0.021614  p :     0.065698
      px      :     0.027841
      py      :     0.016243
 23 H s       :     0.814562  s :     0.814562
      pz      :     0.018438  p :     0.062228
      px      :     0.014380
      py      :     0.029410
 24 H s       :     0.810637  s :     0.810637
      pz      :     0.016461  p :     0.061658
      px      :     0.027655
      py      :     0.017542
 25 H s       :     0.813344  s :     0.813344
      pz      :     0.037498  p :     0.072863
      px      :     0.017099
      py      :     0.018266
 26 H s       :     0.804606  s :     0.804606
      pz      :     0.013892  p :     0.062131
      px      :     0.020140
      py      :     0.028099
 27 H s       :     0.812649  s :     0.812649
      pz      :     0.036341  p :     0.065768
      px      :     0.014404
      py      :     0.015023
 28 H s       :     0.813879  s :     0.813879
      pz      :     0.024567  p :     0.061392
      px      :     0.013479
      py      :     0.023347
 29 H s       :     0.816124  s :     0.816124
      pz      :     0.013955  p :     0.055161
      px      :     0.028653
      py      :     0.012552
 30 C s       :     2.747503  s :     2.747503
      pz      :     1.008393  p :     2.991742
      px      :     0.983575
      py      :     0.999774
      dz2     :     0.058159  d :     0.465198
      dxz     :     0.105402
      dyz     :     0.103946
      dx2y2   :     0.086038
      dxy     :     0.111651
      f0      :     0.005801  f :     0.051953
      f+1     :     0.005579
      f-1     :     0.009107
      f+2     :     0.006672
      f-2     :     0.007793
      f+3     :     0.007118
      f-3     :     0.009883
 31 C s       :     2.768196  s :     2.768196
      pz      :     0.997440  p :     2.991762
      px      :     1.001538
      py      :     0.992784
      dz2     :     0.123430  d :     0.439331
      dxz     :     0.084897
      dyz     :     0.040394
      dx2y2   :     0.085047
      dxy     :     0.105563
      f0      :     0.004672  f :     0.049520
      f+1     :     0.008115
      f-1     :     0.004646
      f+2     :     0.008460
      f-2     :     0.008948
      f+3     :     0.008559
      f-3     :     0.006121
 32 C s       :     2.774088  s :     2.774088
      pz      :     1.008327  p :     2.995006
      px      :     1.001780
      py      :     0.984899
      dz2     :     0.055192  d :     0.431574
      dxz     :     0.103359
      dyz     :     0.094361
      dx2y2   :     0.105260
      dxy     :     0.073401
      f0      :     0.005844  f :     0.046680
      f+1     :     0.007588
      f-1     :     0.005259
      f+2     :     0.007140
      f-2     :     0.005662
      f+3     :     0.007643
      f-3     :     0.007544
 33 C s       :     2.777566  s :     2.777566
      pz      :     1.001235  p :     2.993211
      px      :     0.999772
      py      :     0.992204
      dz2     :     0.084509  d :     0.413387
      dxz     :     0.073209
      dyz     :     0.064684
      dx2y2   :     0.083672
      dxy     :     0.107313
      f0      :     0.005572  f :     0.045666
      f+1     :     0.004191
      f-1     :     0.005366
      f+2     :     0.006609
      f-2     :     0.007602
      f+3     :     0.009599
      f-3     :     0.006726
 34 C s       :     2.742311  s :     2.742311
      pz      :     1.010535  p :     3.004195
      px      :     0.998237
      py      :     0.995423
      dz2     :     0.075085  d :     0.462835
      dxz     :     0.098021
      dyz     :     0.077030
      dx2y2   :     0.118954
      dxy     :     0.093745
      f0      :     0.004686  f :     0.052863
      f+1     :     0.008630
      f-1     :     0.005362
      f+2     :     0.008478
      f-2     :     0.006156
      f+3     :     0.009372
      f-3     :     0.010178
 35 H s       :     0.798947  s :     0.798947
      pz      :     0.025558  p :     0.071600
      px      :     0.021139
      py      :     0.024903
 36 H s       :     0.813413  s :     0.813413
      pz      :     0.020282  p :     0.062918
      px      :     0.026211
      py      :     0.016425
 37 H s       :     0.816127  s :     0.816127
      pz      :     0.034310  p :     0.060140
      px      :     0.012269
      py      :     0.013561
 38 H s       :     0.809813  s :     0.809813
      pz      :     0.012878  p :     0.061662
      px      :     0.018894
      py      :     0.029891
 39 H s       :     0.810983  s :     0.810983
      pz      :     0.022522  p :     0.064442
      px      :     0.027502
      py      :     0.014418
 40 H s       :     0.814753  s :     0.814753
      pz      :     0.019715  p :     0.058461
      px      :     0.012977
      py      :     0.025769
 41 H s       :     0.813185  s :     0.813185
      pz      :     0.017043  p :     0.063996
      px      :     0.022868
      py      :     0.024085
 42 H s       :     0.817822  s :     0.817822
      pz      :     0.034527  p :     0.062430
      px      :     0.014553
      py      :     0.013350
 43 H s       :     0.809156  s :     0.809156
      pz      :     0.019660  p :     0.067207
      px      :     0.015761
      py      :     0.031787
 44 H s       :     0.810097  s :     0.810097
      pz      :     0.031963  p :     0.068547
      px      :     0.019843
      py      :     0.016742
 45 C s       :     2.770605  s :     2.770605
      pz      :     1.005670  p :     3.004615
      px      :     0.992592
      py      :     1.006353
      dz2     :     0.093306  d :     0.424489
      dxz     :     0.107954
      dyz     :     0.064106
      dx2y2   :     0.090763
      dxy     :     0.068360
      f0      :     0.007558  f :     0.047313
      f+1     :     0.006837
      f-1     :     0.007494
      f+2     :     0.004186
      f-2     :     0.009137
      f+3     :     0.005704
      f-3     :     0.006397
 46 C s       :     2.764408  s :     2.764408
      pz      :     1.005279  p :     3.001285
      px      :     0.996786
      py      :     0.999220
      dz2     :     0.097515  d :     0.441593
      dxz     :     0.088886
      dyz     :     0.097842
      dx2y2   :     0.073686
      dxy     :     0.083665
      f0      :     0.010683  f :     0.050724
      f+1     :     0.008386
      f-1     :     0.005777
      f+2     :     0.007689
      f-2     :     0.006739
      f+3     :     0.004806
      f-3     :     0.006645
 47 C s       :     2.761125  s :     2.761125
      pz      :     1.003397  p :     3.005168
      px      :     1.000513
      py      :     1.001259
      dz2     :     0.072669  d :     0.435119
      dxz     :     0.094335
      dyz     :     0.083548
      dx2y2   :     0.076670
      dxy     :     0.107897
      f0      :     0.004623  f :     0.049735
      f+1     :     0.008546
      f-1     :     0.006638
      f+2     :     0.008053
      f-2     :     0.007417
      f+3     :     0.009412
      f-3     :     0.005046
 48 C s       :     2.784656  s :     2.784656
      pz      :     0.994429  p :     2.997930
      px      :     1.001162
      py      :     1.002339
      dz2     :     0.082492  d :     0.417117
      dxz     :     0.102373
      dyz     :     0.082599
      dx2y2   :     0.105159
      dxy     :     0.044494
      f0      :     0.008992  f :     0.045694
      f+1     :     0.006318
      f-1     :     0.005763
      f+2     :     0.006483
      f-2     :     0.007583
      f+3     :     0.004670
      f-3     :     0.005884
 49 C s       :     2.803384  s :     2.803384
      pz      :     0.998358  p :     2.994053
      px      :     0.997639
      py      :     0.998056
      dz2     :     0.080536  d :     0.393637
      dxz     :     0.057683
      dyz     :     0.092984
      dx2y2   :     0.062255
      dxy     :     0.100179
      f0      :     0.005555  f :     0.042173
      f+1     :     0.006328
      f-1     :     0.006092
      f+2     :     0.007670
      f-2     :     0.004850
      f+3     :     0.006448
      f-3     :     0.005230
 50 H s       :     0.812554  s :     0.812554
      pz      :     0.026201  p :     0.065965
      px      :     0.021345
      py      :     0.018419
 51 H s       :     0.816505  s :     0.816505
      pz      :     0.015408  p :     0.068930
      px      :     0.015901
      py      :     0.037622
 52 H s       :     0.814349  s :     0.814349
      pz      :     0.017071  p :     0.065442
      px      :     0.015939
      py      :     0.032433
 53 H s       :     0.804404  s :     0.804404
      pz      :     0.016937  p :     0.061656
      px      :     0.026475
      py      :     0.018244
 54 H s       :     0.803075  s :     0.803075
      pz      :     0.026744  p :     0.065177
      px      :     0.017903
      py      :     0.020530
 55 H s       :     0.810004  s :     0.810004
      pz      :     0.015825  p :     0.065928
      px      :     0.021428
      py      :     0.028675
 56 H s       :     0.814493  s :     0.814493
      pz      :     0.018614  p :     0.063325
      px      :     0.030758
      py      :     0.013954
 57 H s       :     0.814165  s :     0.814165
      pz      :     0.017461  p :     0.062527
      px      :     0.012516
      py      :     0.032550
 58 H s       :     0.818969  s :     0.818969
      pz      :     0.012123  p :     0.059773
      px      :     0.024518
      py      :     0.023132
 59 H s       :     0.815977  s :     0.815977
      pz      :     0.026058  p :     0.062000
      px      :     0.012471
      py      :     0.023472
 60 C s       :     2.759943  s :     2.759943
      pz      :     0.981423  p :     2.998922
      px      :     0.996837
      py      :     1.020662
      dz2     :     0.089082  d :     0.432444
      dxz     :     0.099040
      dyz     :     0.089681
      dx2y2   :     0.087031
      dxy     :     0.067610
      f0      :     0.009203  f :     0.049006
      f+1     :     0.007602
      f-1     :     0.006392
      f+2     :     0.006989
      f-2     :     0.006274
      f+3     :     0.006593
      f-3     :     0.005953
 61 C s       :     2.759214  s :     2.759214
      pz      :     0.987609  p :     3.004933
      px      :     1.004599
      py      :     1.012725
      dz2     :     0.071891  d :     0.437349
      dxz     :     0.106420
      dyz     :     0.103758
      dx2y2   :     0.069169
      dxy     :     0.086110
      f0      :     0.010341  f :     0.050263
      f+1     :     0.007868
      f-1     :     0.005006
      f+2     :     0.004867
      f-2     :     0.008296
      f+3     :     0.009113
      f-3     :     0.004772
 62 C s       :     2.782855  s :     2.782855
      pz      :     0.990966  p :     2.996655
      px      :     0.998471
      py      :     1.007218
      dz2     :     0.114948  d :     0.408597
      dxz     :     0.096121
      dyz     :     0.061512
      dx2y2   :     0.085397
      dxy     :     0.050618
      f0      :     0.006909  f :     0.044509
      f+1     :     0.008403
      f-1     :     0.008208
      f+2     :     0.006161
      f-2     :     0.007087
      f+3     :     0.001766
      f-3     :     0.005975
 63 C s       :     2.786077  s :     2.786077
      pz      :     0.984690  p :     2.997756
      px      :     1.005668
      py      :     1.007398
      dz2     :     0.068545  d :     0.423837
      dxz     :     0.106662
      dyz     :     0.093871
      dx2y2   :     0.066899
      dxy     :     0.087859
      f0      :     0.006392  f :     0.045645
      f+1     :     0.008614
      f-1     :     0.005767
      f+2     :     0.005090
      f-2     :     0.007572
      f+3     :     0.007782
      f-3     :     0.004428
 64 C s       :     2.770220  s :     2.770220
      pz      :     0.991154  p :     3.003136
      px      :     0.997373
      py      :     1.014609
      dz2     :     0.106659  d :     0.425040
      dxz     :     0.085559
      dyz     :     0.078498
      dx2y2   :     0.106781
      dxy     :     0.047543
      f0      :     0.006762  f :     0.047211
      f+1     :     0.009202
      f-1     :     0.009291
      f+2     :     0.005807
      f-2     :     0.005749
      f+3     :     0.005388
      f-3     :     0.005013
 65 H s       :     0.815988  s :     0.815988
      pz      :     0.016462  p :     0.060870
      px      :     0.027779
      py      :     0.016629
 66 H s       :     0.809404  s :     0.809404
      pz      :     0.021966  p :     0.077426
      px      :     0.020165
      py      :     0.035294
 67 H s       :     0.810632  s :     0.810632
      pz      :     0.019791  p :     0.066693
      px      :     0.023480
      py      :     0.023422
 68 H s       :     0.810663  s :     0.810663
      pz      :     0.023522  p :     0.067595
      px      :     0.017924
      py      :     0.026149
 69 H s       :     0.813428  s :     0.813428
      pz      :     0.013110  p :     0.065160
      px      :     0.034411
      py      :     0.017639
 70 H s       :     0.808611  s :     0.808611
      pz      :     0.012866  p :     0.059768
      px      :     0.012052
      py      :     0.034851
 71 H s       :     0.814112  s :     0.814112
      pz      :     0.024470  p :     0.061192
      px      :     0.017169
      py      :     0.019553
 72 H s       :     0.812666  s :     0.812666
      pz      :     0.016549  p :     0.056647
      px      :     0.016095
      py      :     0.024002
 73 H s       :     0.815473  s :     0.815473
      pz      :     0.017191  p :     0.070475
      px      :     0.017103
      py      :     0.036181
 74 H s       :     0.815119  s :     0.815119
      pz      :     0.014336  p :     0.059989
      px      :     0.032641
      py      :     0.013011
 75 C s       :     2.755727  s :     2.755727
      pz      :     0.972915  p :     3.000969
      px      :     1.017895
      py      :     1.010159
      dz2     :     0.088892  d :     0.441369
      dxz     :     0.069205
      dyz     :     0.122281
      dx2y2   :     0.094413
      dxy     :     0.066578
      f0      :     0.009598  f :     0.048314
      f+1     :     0.005263
      f-1     :     0.007900
      f+2     :     0.006348
      f-2     :     0.005945
      f+3     :     0.006854
      f-3     :     0.006407
 76 C s       :     2.796349  s :     2.796349
      pz      :     0.986151  p :     2.992578
      px      :     1.008596
      py      :     0.997831
      dz2     :     0.099832  d :     0.403916
      dxz     :     0.070824
      dyz     :     0.089608
      dx2y2   :     0.070484
      dxy     :     0.073169
      f0      :     0.006256  f :     0.043394
      f+1     :     0.005726
      f-1     :     0.010515
      f+2     :     0.006772
      f-2     :     0.004731
      f+3     :     0.004764
      f-3     :     0.004630
 77 C s       :     2.791581  s :     2.791581
      pz      :     0.994794  p :     3.005527
      px      :     1.016973
      py      :     0.993761
      dz2     :     0.075292  d :     0.401745
      dxz     :     0.060170
      dyz     :     0.100870
      dx2y2   :     0.100965
      dxy     :     0.064449
      f0      :     0.004268  f :     0.043462
      f+1     :     0.004747
      f-1     :     0.009840
      f+2     :     0.005467
      f-2     :     0.007453
      f+3     :     0.007391
      f-3     :     0.004296
 78 C s       :     2.783577  s :     2.783577
      pz      :     0.990254  p :     2.997453
      px      :     1.019295
      py      :     0.987905
      dz2     :     0.101911  d :     0.409244
      dxz     :     0.066439
      dyz     :     0.101978
      dx2y2   :     0.037243
      dxy     :     0.101672
      f0      :     0.009447  f :     0.044012
      f+1     :     0.004971
      f-1     :     0.007406
      f+2     :     0.008244
      f-2     :     0.005781
      f+3     :     0.002385
      f-3     :     0.005778
 79 C s       :     2.752841  s :     2.752841
      pz      :     0.987997  p :     3.005393
      px      :     1.013441
      py      :     1.003955
      dz2     :     0.085901  d :     0.451238
      dxz     :     0.059123
      dyz     :     0.122671
      dx2y2   :     0.106946
      dxy     :     0.076597
      f0      :     0.008186  f :     0.050866
      f+1     :     0.006065
      f-1     :     0.008109
      f+2     :     0.005819
      f-2     :     0.008421
      f+3     :     0.008047
      f-3     :     0.006218
 80 H s       :     0.813790  s :     0.813790
      pz      :     0.021542  p :     0.067213
      px      :     0.021604
      py      :     0.024067
 81 H s       :     0.799389  s :     0.799389
      pz      :     0.017489  p :     0.070008
      px      :     0.036031
      py      :     0.016488
 82 H s       :     0.811913  s :     0.811913
      pz      :     0.012289  p :     0.056678
      px      :     0.021332
      py      :     0.023057
 83 H s       :     0.806671  s :     0.806671
      pz      :     0.015954  p :     0.060836
      px      :     0.032032
      py      :     0.012850
 84 H s       :     0.817159  s :     0.817159
      pz      :     0.014574  p :     0.066931
      px      :     0.037836
      py      :     0.014520
 85 H s       :     0.813464  s :     0.813464
      pz      :     0.026559  p :     0.061803
      px      :     0.019882
      py      :     0.015362
 86 H s       :     0.821165  s :     0.821165
      pz      :     0.015839  p :     0.066429
      px      :     0.028900
      py      :     0.021690
 87 H s       :     0.819649  s :     0.819649
      pz      :     0.016536  p :     0.064842
      px      :     0.026246
      py      :     0.022060
 88 H s       :     0.812918  s :     0.812918
      pz      :     0.024935  p :     0.063558
      px      :     0.018785
      py      :     0.019838
 89 H s       :     0.815011  s :     0.815011
      pz      :     0.017030  p :     0.071167
      px      :     0.037923
      py      :     0.016214


                      *****************************
                      * 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      6.1622     6.0000    -0.1622     3.9591     3.6299     0.3292
  1 C      6.1929     6.0000    -0.1929     4.0122     3.6891     0.3230
  2 C      6.1271     6.0000    -0.1271     4.0095     3.7008     0.3087
  3 C      6.1594     6.0000    -0.1594     4.0156     3.6964     0.3192
  4 C      6.1801     6.0000    -0.1801     4.0092     3.6814     0.3278
  5 H      0.9413     1.0000     0.0587     1.0090     0.9533     0.0557
  6 H      0.9128     1.0000     0.0872     0.9827     0.9297     0.0530
  7 H      0.9154     1.0000     0.0846     0.9852     0.9321     0.0532
  8 H      0.9233     1.0000     0.0767     0.9881     0.9355     0.0527
  9 H      0.9158     1.0000     0.0842     0.9903     0.9414     0.0489
 10 H      0.9256     1.0000     0.0744     0.9864     0.9352     0.0512
 11 H      0.9141     1.0000     0.0859     0.9846     0.9331     0.0515
 12 H      0.9186     1.0000     0.0814     0.9863     0.9325     0.0538
 13 H      0.9172     1.0000     0.0828     0.9911     0.9401     0.0509
 14 H      0.8980     1.0000     0.1020     0.9773     0.9243     0.0530
 15 C      6.1172     6.0000    -0.1172     4.0163     3.6960     0.3203
 16 C      6.1763     6.0000    -0.1763     4.0000     3.6763     0.3237
 17 C      6.1231     6.0000    -0.1231     4.0082     3.6919     0.3163
 18 C      6.2207     6.0000    -0.2207     3.9852     3.6511     0.3341
 19 C      6.2291     6.0000    -0.2291     4.0297     3.6904     0.3393
 20 H      0.9182     1.0000     0.0818     0.9912     0.9361     0.0551
 21 H      0.8961     1.0000     0.1039     0.9822     0.9326     0.0496
 22 H      0.9533     1.0000     0.0467     0.9920     0.9362     0.0557
 23 H      0.9235     1.0000     0.0765     0.9888     0.9349     0.0539
 24 H      0.9155     1.0000     0.0845     0.9818     0.9297     0.0521
 25 H      0.9157     1.0000     0.0843     0.9934     0.9438     0.0496
 26 H      0.9213     1.0000     0.0787     0.9918     0.9358     0.0560
 27 H      0.8932     1.0000     0.1068     0.9796     0.9281     0.0515
 28 H      0.8959     1.0000     0.1041     0.9797     0.9265     0.0532
 29 H      0.8976     1.0000     0.1024     0.9808     0.9253     0.0555
 30 C      6.1286     6.0000    -0.1286     3.9900     3.6795     0.3105
 31 C      6.1598     6.0000    -0.1598     4.0123     3.6968     0.3155
 32 C      6.2011     6.0000    -0.2011     4.0261     3.7024     0.3237
 33 C      6.1386     6.0000    -0.1386     3.9756     3.6539     0.3217
 34 C      6.1783     6.0000    -0.1783     4.0363     3.7285     0.3077
 35 H      0.9325     1.0000     0.0675     0.9878     0.9365     0.0513
 36 H      0.9076     1.0000     0.0924     0.9840     0.9328     0.0512
 37 H      0.9152     1.0000     0.0848     0.9823     0.9297     0.0526
 38 H      0.9150     1.0000     0.0850     0.9876     0.9354     0.0522
 39 H      0.9132     1.0000     0.0868     0.9873     0.9349     0.0524
 40 H      0.9067     1.0000     0.0933     0.9780     0.9238     0.0541
 41 H      0.9102     1.0000     0.0898     0.9830     0.9313     0.0517
 42 H      0.9547     1.0000     0.0453     1.0045     0.9488     0.0556
 43 H      0.9258     1.0000     0.0742     0.9862     0.9349     0.0513
 44 H      0.9135     1.0000     0.0865     0.9815     0.9318     0.0497
 45 C      6.1505     6.0000    -0.1505     3.9632     3.6439     0.3193
 46 C      6.2019     6.0000    -0.2019     4.0130     3.6914     0.3216
 47 C      6.0610     6.0000    -0.0610     3.9796     3.6698     0.3097
 48 C      6.1887     6.0000    -0.1887     3.9987     3.6741     0.3246
 49 C      6.2001     6.0000    -0.2001     3.9997     3.6668     0.3328
 50 H      0.9188     1.0000     0.0812     0.9853     0.9340     0.0513
 51 H      0.9233     1.0000     0.0767     0.9986     0.9467     0.0518
 52 H      0.8968     1.0000     0.1032     0.9800     0.9296     0.0504
 53 H      0.9252     1.0000     0.0748     0.9845     0.9307     0.0538
 54 H      0.9714     1.0000     0.0286     1.0182     0.9619     0.0563
 55 H      0.9075     1.0000     0.0925     0.9874     0.9380     0.0495
 56 H      0.9069     1.0000     0.0931     0.9832     0.9315     0.0517
 57 H      0.9204     1.0000     0.0796     0.9871     0.9339     0.0532
 58 H      0.9152     1.0000     0.0848     0.9856     0.9312     0.0544
 59 H      0.9116     1.0000     0.0884     0.9871     0.9340     0.0531
 60 C      6.1417     6.0000    -0.1417     3.9798     3.6658     0.3139
 61 C      6.1745     6.0000    -0.1745     4.0009     3.6869     0.3140
 62 C      6.1709     6.0000    -0.1709     4.0261     3.7031     0.3230
 63 C      6.1423     6.0000    -0.1423     3.9631     3.6335     0.3296
 64 C      6.1874     6.0000    -0.1874     4.0259     3.7065     0.3194
 65 H      0.9148     1.0000     0.0852     0.9852     0.9330     0.0521
 66 H      0.9279     1.0000     0.0721     0.9928     0.9441     0.0488
 67 H      0.9253     1.0000     0.0747     0.9885     0.9371     0.0514
 68 H      0.9064     1.0000     0.0936     0.9830     0.9329     0.0501
 69 H      0.8913     1.0000     0.1087     0.9789     0.9289     0.0500
 70 H      0.9203     1.0000     0.0797     0.9901     0.9350     0.0551
 71 H      0.9533     1.0000     0.0467     1.0006     0.9438     0.0569
 72 H      0.9179     1.0000     0.0821     0.9827     0.9270     0.0557
 73 H      0.9146     1.0000     0.0854     0.9863     0.9363     0.0500
 74 H      0.9129     1.0000     0.0871     0.9869     0.9339     0.0530
 75 C      6.1409     6.0000    -0.1409     4.0279     3.7146     0.3133
 76 C      6.1782     6.0000    -0.1782     4.0181     3.6887     0.3294
 77 C      6.1726     6.0000    -0.1726     3.9944     3.6666     0.3279
 78 C      6.2134     6.0000    -0.2134     3.9863     3.6526     0.3336
 79 C      6.1574     6.0000    -0.1574     3.9911     3.6756     0.3155
 80 H      0.9158     1.0000     0.0842     0.9894     0.9396     0.0498
 81 H      0.9086     1.0000     0.0914     0.9835     0.9322     0.0514
 82 H      0.9150     1.0000     0.0850     0.9888     0.9339     0.0549
 83 H      0.8935     1.0000     0.1065     0.9821     0.9297     0.0525
 84 H      0.9147     1.0000     0.0853     0.9851     0.9332     0.0518
 85 H      0.9088     1.0000     0.0912     0.9886     0.9358     0.0528
 86 H      0.9286     1.0000     0.0714     0.9881     0.9348     0.0533
 87 H      0.9085     1.0000     0.0915     0.9826     0.9311     0.0515
 88 H      0.9234     1.0000     0.0766     0.9899     0.9373     0.0526
 89 H      0.9183     1.0000     0.0817     0.9868     0.9378     0.0490

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9016 B(  0-C ,  4-C ) :   0.8922 B(  0-C ,  5-H ) :   0.9477 
B(  0-C ,  6-H ) :   0.9485 B(  1-C ,  2-C ) :   0.9138 B(  1-C ,  7-H ) :   0.9511 
B(  1-C ,  8-H ) :   0.9510 B(  2-C ,  3-C ) :   0.9151 B(  2-C ,  9-H ) :   0.9586 
B(  2-C , 10-H ) :   0.9560 B(  3-C ,  4-C ) :   0.9140 B(  3-C , 11-H ) :   0.9578 
B(  3-C , 12-H ) :   0.9500 B(  4-C , 13-H ) :   0.9561 B(  4-C , 14-H ) :   0.9439 
B( 15-C , 16-C ) :   0.9068 B( 15-C , 19-C ) :   0.9294 B( 15-C , 20-H ) :   0.9454 
B( 15-C , 21-H ) :   0.9470 B( 16-C , 17-C ) :   0.9078 B( 16-C , 22-H ) :   0.9695 
B( 16-C , 23-H ) :   0.9492 B( 17-C , 18-C ) :   0.9083 B( 17-C , 24-H ) :   0.9514 
B( 17-C , 25-H ) :   0.9641 B( 18-C , 19-C ) :   0.8877 B( 18-C , 26-H ) :   0.9588 
B( 18-C , 27-H ) :   0.9409 B( 19-C , 28-H ) :   0.9474 B( 19-C , 29-H ) :   0.9419 
B( 30-C , 31-C ) :   0.8999 B( 30-C , 34-C ) :   0.9233 B( 30-C , 35-H ) :   0.9635 
B( 30-C , 36-H ) :   0.9430 B( 31-C , 32-C ) :   0.9257 B( 31-C , 37-H ) :   0.9435 
B( 31-C , 38-H ) :   0.9560 B( 32-C , 33-C ) :   0.8951 B( 32-C , 39-H ) :   0.9554 
B( 32-C , 40-H ) :   0.9472 B( 33-C , 34-C ) :   0.9075 B( 33-C , 41-H ) :   0.9526 
B( 33-C , 42-H ) :   0.9522 B( 34-C , 43-H ) :   0.9566 B( 34-C , 44-H ) :   0.9545 
B( 45-C , 46-C ) :   0.8875 B( 45-C , 49-C ) :   0.9033 B( 45-C , 50-H ) :   0.9545 
B( 45-C , 51-H ) :   0.9490 B( 46-C , 47-C ) :   0.9125 B( 46-C , 52-H ) :   0.9453 
B( 46-C , 53-H ) :   0.9553 B( 47-C , 48-C ) :   0.9020 B( 47-C , 54-H ) :   0.9505 
B( 47-C , 55-H ) :   0.9459 B( 48-C , 49-C ) :   0.8986 B( 48-C , 56-H ) :   0.9460 
B( 48-C , 57-H ) :   0.9517 B( 49-C , 58-H ) :   0.9439 B( 49-C , 59-H ) :   0.9501 
B( 60-C , 61-C ) :   0.8941 B( 60-C , 64-C ) :   0.9106 B( 60-C , 65-H ) :   0.9471 
B( 60-C , 66-H ) :   0.9645 B( 61-C , 62-C ) :   0.9185 B( 61-C , 67-H ) :   0.9616 
B( 61-C , 68-H ) :   0.9490 B( 62-C , 63-C ) :   0.9041 B( 62-C , 69-H ) :   0.9458 
B( 62-C , 70-H ) :   0.9475 B( 63-C , 64-C ) :   0.9019 B( 63-C , 71-H ) :   0.9505 
B( 63-C , 72-H ) :   0.9405 B( 64-C , 73-H ) :   0.9651 B( 64-C , 74-H ) :   0.9418 
B( 75-C , 76-C ) :   0.9159 B( 75-C , 79-C ) :   0.9139 B( 75-C , 80-H ) :   0.9499 
B( 75-C , 81-H ) :   0.9534 B( 76-C , 77-C ) :   0.9121 B( 76-C , 82-H ) :   0.9388 
B( 76-C , 83-H ) :   0.9416 B( 77-C , 78-C ) :   0.8906 B( 77-C , 84-H ) :   0.9500 
B( 77-C , 85-H ) :   0.9507 B( 78-C , 79-C ) :   0.8900 B( 78-C , 86-H ) :   0.9564 
B( 78-C , 87-H ) :   0.9489 B( 79-C , 88-H ) :   0.9556 B( 79-C , 89-H ) :   0.9536 



                *******************************************
                * 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 :   -0.217011
   1 C :   -0.237038
   2 C :   -0.185421
   3 C :   -0.211129
   4 C :   -0.227509
   5 H :    0.084284
   6 H :    0.113506
   7 H :    0.109779
   8 H :    0.103615
   9 H :    0.110292
  10 H :    0.100946
  11 H :    0.109922
  12 H :    0.107577
  13 H :    0.108232
  14 H :    0.125101
  15 C :   -0.170818
  16 C :   -0.230371
  17 C :   -0.191319
  18 C :   -0.260619
  19 C :   -0.269496
  20 H :    0.105108
  21 H :    0.124714
  22 H :    0.081300
  23 H :    0.103605
  24 H :    0.110227
  25 H :    0.112080
  26 H :    0.106202
  27 H :    0.128461
  28 H :    0.126967
  29 H :    0.123724
  30 C :   -0.184290
  31 C :   -0.212537
  32 C :   -0.246194
  33 C :   -0.203050
  34 C :   -0.223198
  35 H :    0.096300
  36 H :    0.116165
  37 H :    0.108129
  38 H :    0.110495
  39 H :    0.113491
  40 H :    0.115601
  41 H :    0.115740
  42 H :    0.079356
  43 H :    0.100703
  44 H :    0.112563
  45 C :   -0.209966
  46 C :   -0.243122
  47 C :   -0.132242
  48 C :   -0.233135
  49 C :   -0.241471
  50 H :    0.106691
  51 H :    0.107854
  52 H :    0.124791
  53 H :    0.099878
  54 H :    0.064338
  55 H :    0.115023
  56 H :    0.117186
  57 H :    0.104464
  58 H :    0.108429
  59 H :    0.112683
  60 C :   -0.195053
  61 C :   -0.224709
  62 C :   -0.218364
  63 C :   -0.200365
  64 C :   -0.234663
  65 H :    0.108389
  66 H :    0.100793
  67 H :    0.102601
  68 H :    0.116834
  69 H :    0.128339
  70 H :    0.105268
  71 H :    0.081375
  72 H :    0.105487
  73 H :    0.111073
  74 H :    0.112225
  75 C :   -0.196822
  76 C :   -0.210362
  77 C :   -0.218829
  78 C :   -0.257610
  79 C :   -0.208732
  80 H :    0.107120
  81 H :    0.117356
  82 H :    0.106410
  83 H :    0.122479
  84 H :    0.108030
  85 H :    0.111346
  86 H :    0.101375
  87 H :    0.113585
  88 H :    0.104141
  89 H :    0.105696
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.261437
   1 C :   -0.269961
   2 C :   -0.272276
   3 C :   -0.266985
   4 C :   -0.243524
   5 H :    0.126863
   6 H :    0.134328
   7 H :    0.137693
   8 H :    0.131363
   9 H :    0.124826
  10 H :    0.133084
  11 H :    0.132006
  12 H :    0.137410
  13 H :    0.124488
  14 H :    0.136439
  15 C :   -0.256519
  16 C :   -0.297303
  17 C :   -0.276848
  18 C :   -0.268875
  19 C :   -0.260135
  20 H :    0.148743
  21 H :    0.131153
  22 H :    0.129010
  23 H :    0.133398
  24 H :    0.138112
  25 H :    0.122071
  26 H :    0.143673
  27 H :    0.130556
  28 H :    0.135017
  29 H :    0.140164
  30 C :   -0.275780
  31 C :   -0.268730
  32 C :   -0.267667
  33 C :   -0.249867
  34 C :   -0.281376
  35 H :    0.138421
  36 H :    0.133967
  37 H :    0.133902
  38 H :    0.138612
  39 H :    0.134770
  40 H :    0.137819
  41 H :    0.132427
  42 H :    0.129198
  43 H :    0.133237
  44 H :    0.130864
  45 C :   -0.266680
  46 C :   -0.278144
  47 C :   -0.271078
  48 C :   -0.264975
  49 C :   -0.252602
  50 H :    0.131016
  51 H :    0.123296
  52 H :    0.129066
  53 H :    0.144962
  54 H :    0.141585
  55 H :    0.133238
  56 H :    0.132135
  57 H :    0.133509
  58 H :    0.131890
  59 H :    0.132174
  60 C :   -0.259122
  61 C :   -0.270953
  62 C :   -0.252651
  63 C :   -0.273825
  64 C :   -0.265227
  65 H :    0.133722
  66 H :    0.121458
  67 H :    0.132716
  68 H :    0.130864
  69 H :    0.130386
  70 H :    0.143048
  71 H :    0.135401
  72 H :    0.141336
  73 H :    0.122428
  74 H :    0.135886
  75 C :   -0.265896
  76 C :   -0.255492
  77 C :   -0.261494
  78 C :   -0.253673
  79 C :   -0.279642
  80 H :    0.128855
  81 H :    0.138830
  82 H :    0.143046
  83 H :    0.141908
  84 H :    0.124521
  85 H :    0.134865
  86 H :    0.121645
  87 H :    0.125444
  88 H :    0.133475
  89 H :    0.122416

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.794447  s :     2.794447
      pz      :     1.019806  p :     3.031983
      px      :     1.001256
      py      :     1.010921
      dz2     :     0.061690  d :     0.392103
      dxz     :     0.082562
      dyz     :     0.085960
      dx2y2   :     0.062359
      dxy     :     0.099532
      f0      :     0.005430  f :     0.042904
      f+1     :     0.005361
      f-1     :     0.006677
      f+2     :     0.005220
      f-2     :     0.006806
      f+3     :     0.006780
      f-3     :     0.006629
  1 C s       :     2.781287  s :     2.781287
      pz      :     1.013200  p :     3.025297
      px      :     1.007790
      py      :     1.004308
      dz2     :     0.082690  d :     0.416285
      dxz     :     0.098186
      dyz     :     0.051307
      dx2y2   :     0.104397
      dxy     :     0.079705
      f0      :     0.005217  f :     0.047092
      f+1     :     0.007208
      f-1     :     0.005165
      f+2     :     0.008680
      f-2     :     0.005111
      f+3     :     0.005959
      f-3     :     0.009751
  2 C s       :     2.759425  s :     2.759425
      pz      :     1.016151  p :     3.028913
      px      :     0.998074
      py      :     1.014688
      dz2     :     0.100362  d :     0.433611
      dxz     :     0.084733
      dyz     :     0.060309
      dx2y2   :     0.086996
      dxy     :     0.101211
      f0      :     0.005486  f :     0.050327
      f+1     :     0.006552
      f-1     :     0.007833
      f+2     :     0.009507
      f-2     :     0.005500
      f+3     :     0.008265
      f-3     :     0.007185
  3 C s       :     2.777790  s :     2.777790
      pz      :     1.018996  p :     3.017673
      px      :     0.988292
      py      :     1.010385
      dz2     :     0.077637  d :     0.424756
      dxz     :     0.088971
      dyz     :     0.088743
      dx2y2   :     0.064589
      dxy     :     0.104816
      f0      :     0.007095  f :     0.046766
      f+1     :     0.006226
      f-1     :     0.006763
      f+2     :     0.006035
      f-2     :     0.007422
      f+3     :     0.006491
      f-3     :     0.006735
  4 C s       :     2.797179  s :     2.797179
      pz      :     1.030487  p :     3.030490
      px      :     0.989744
      py      :     1.010260
      dz2     :     0.095510  d :     0.374806
      dxz     :     0.063885
      dyz     :     0.036468
      dx2y2   :     0.098948
      dxy     :     0.079996
      f0      :     0.006020  f :     0.041049
      f+1     :     0.004235
      f-1     :     0.003010
      f+2     :     0.005602
      f-2     :     0.008165
      f+3     :     0.007150
      f-3     :     0.006867
  5 H s       :     0.805816  s :     0.805816
      pz      :     0.018910  p :     0.067321
      px      :     0.024570
      py      :     0.023841
  6 H s       :     0.801607  s :     0.801607
      pz      :     0.025800  p :     0.064065
      px      :     0.017977
      py      :     0.020287
  7 H s       :     0.800007  s :     0.800007
      pz      :     0.015235  p :     0.062300
      px      :     0.014493
      py      :     0.032572
  8 H s       :     0.803303  s :     0.803303
      pz      :     0.032163  p :     0.065334
      px      :     0.018444
      py      :     0.014727
  9 H s       :     0.803558  s :     0.803558
      pz      :     0.016881  p :     0.071616
      px      :     0.020637
      py      :     0.034097
 10 H s       :     0.799375  s :     0.799375
      pz      :     0.031437  p :     0.067540
      px      :     0.016878
      py      :     0.019225
 11 H s       :     0.800780  s :     0.800780
      pz      :     0.026661  p :     0.067214
      px      :     0.019365
      py      :     0.021189
 12 H s       :     0.801619  s :     0.801619
      pz      :     0.016389  p :     0.060971
      px      :     0.023897
      py      :     0.020685
 13 H s       :     0.805363  s :     0.805363
      pz      :     0.038691  p :     0.070149
      px      :     0.015750
      py      :     0.015708
 14 H s       :     0.800679  s :     0.800679
      pz      :     0.014760  p :     0.062881
      px      :     0.012777
      py      :     0.035345
 15 C s       :     2.787947  s :     2.787947
      pz      :     1.019201  p :     3.020333
      px      :     1.006019
      py      :     0.995113
      dz2     :     0.093393  d :     0.402104
      dxz     :     0.081912
      dyz     :     0.058633
      dx2y2   :     0.066474
      dxy     :     0.101692
      f0      :     0.003403  f :     0.046136
      f+1     :     0.009100
      f-1     :     0.005818
      f+2     :     0.008139
      f-2     :     0.007469
      f+3     :     0.006743
      f-3     :     0.005465
 16 C s       :     2.760452  s :     2.760452
      pz      :     1.017576  p :     3.026378
      px      :     1.008868
      py      :     0.999933
      dz2     :     0.074655  d :     0.459243
      dxz     :     0.096991
      dyz     :     0.107821
      dx2y2   :     0.096697
      dxy     :     0.083079
      f0      :     0.008598  f :     0.051230
      f+1     :     0.006427
      f-1     :     0.006468
      f+2     :     0.007796
      f-2     :     0.007686
      f+3     :     0.006048
      f-3     :     0.008208
 17 C s       :     2.758436  s :     2.758436
      pz      :     1.016438  p :     3.024486
      px      :     0.997192
      py      :     1.010856
      dz2     :     0.097092  d :     0.442623
      dxz     :     0.064902
      dyz     :     0.078439
      dx2y2   :     0.093689
      dxy     :     0.108500
      f0      :     0.006615  f :     0.051303
      f+1     :     0.003955
      f-1     :     0.008020
      f+2     :     0.005871
      f-2     :     0.010095
      f+3     :     0.007593
      f-3     :     0.009154
 18 C s       :     2.794167  s :     2.794167
      pz      :     1.009230  p :     3.036699
      px      :     1.008449
      py      :     1.019019
      dz2     :     0.092420  d :     0.393667
      dxz     :     0.081605
      dyz     :     0.052098
      dx2y2   :     0.077161
      dxy     :     0.090383
      f0      :     0.006749  f :     0.044341
      f+1     :     0.005486
      f-1     :     0.004630
      f+2     :     0.003921
      f-2     :     0.008532
      f+3     :     0.009410
      f-3     :     0.005613
 19 C s       :     2.814438  s :     2.814438
      pz      :     1.008381  p :     3.023262
      px      :     0.999796
      py      :     1.015085
      dz2     :     0.059412  d :     0.382481
      dxz     :     0.081190
      dyz     :     0.093170
      dx2y2   :     0.078073
      dxy     :     0.070636
      f0      :     0.005456  f :     0.039954
      f+1     :     0.005374
      f-1     :     0.005900
      f+2     :     0.006207
      f-2     :     0.005330
      f+3     :     0.005515
      f-3     :     0.006171
 20 H s       :     0.792721  s :     0.792721
      pz      :     0.011739  p :     0.058535
      px      :     0.021125
      py      :     0.025671
 21 H s       :     0.800983  s :     0.800983
      pz      :     0.033356  p :     0.067864
      px      :     0.019542
      py      :     0.014967
 22 H s       :     0.803627  s :     0.803627
      pz      :     0.022172  p :     0.067363
      px      :     0.028300
      py      :     0.016890
 23 H s       :     0.802972  s :     0.802972
      pz      :     0.019058  p :     0.063630
      px      :     0.015018
      py      :     0.029553
 24 H s       :     0.798774  s :     0.798774
      pz      :     0.017004  p :     0.063114
      px      :     0.027985
      py      :     0.018124
 25 H s       :     0.803528  s :     0.803528
      pz      :     0.037518  p :     0.074401
      px      :     0.017858
      py      :     0.019026
 26 H s       :     0.793033  s :     0.793033
      pz      :     0.014466  p :     0.063294
      px      :     0.020370
      py      :     0.028458
 27 H s       :     0.802584  s :     0.802584
      pz      :     0.036129  p :     0.066860
      px      :     0.015090
      py      :     0.015641
 28 H s       :     0.802610  s :     0.802610
      pz      :     0.024683  p :     0.062373
      px      :     0.014038
      py      :     0.023651
 29 H s       :     0.803712  s :     0.803712
      pz      :     0.014393  p :     0.056124
      px      :     0.028662
      py      :     0.013069
 30 C s       :     2.752916  s :     2.752916
      pz      :     1.018263  p :     3.014692
      px      :     0.991469
      py      :     1.004960
      dz2     :     0.059856  d :     0.456488
      dxz     :     0.101468
      dyz     :     0.099516
      dx2y2   :     0.087304
      dxy     :     0.108344
      f0      :     0.005765  f :     0.051685
      f+1     :     0.005642
      f-1     :     0.009117
      f+2     :     0.006694
      f-2     :     0.007436
      f+3     :     0.007117
      f-3     :     0.009913
 31 C s       :     2.773766  s :     2.773766
      pz      :     1.008399  p :     3.016276
      px      :     1.005088
      py      :     1.002788
      dz2     :     0.120034  d :     0.429370
      dxz     :     0.083196
      dyz     :     0.039507
      dx2y2   :     0.083702
      dxy     :     0.102931
      f0      :     0.004472  f :     0.049318
      f+1     :     0.008213
      f-1     :     0.004620
      f+2     :     0.008422
      f-2     :     0.008972
      f+3     :     0.008382
      f-3     :     0.006236
 32 C s       :     2.779694  s :     2.779694
      pz      :     1.018078  p :     3.019808
      px      :     1.008421
      py      :     0.993309
      dz2     :     0.056788  d :     0.421766
      dxz     :     0.098744
      dyz     :     0.090174
      dx2y2   :     0.101686
      dxy     :     0.074374
      f0      :     0.005785  f :     0.046399
      f+1     :     0.007596
      f-1     :     0.005302
      f+2     :     0.006787
      f-2     :     0.005723
      f+3     :     0.007630
      f-3     :     0.007577
 33 C s       :     2.783769  s :     2.783769
      pz      :     1.012995  p :     3.017176
      px      :     1.005146
      py      :     0.999035
      dz2     :     0.081213  d :     0.403472
      dxz     :     0.072890
      dyz     :     0.062082
      dx2y2   :     0.082144
      dxy     :     0.105144
      f0      :     0.005458  f :     0.045450
      f+1     :     0.004114
      f-1     :     0.005406
      f+2     :     0.006609
      f-2     :     0.007574
      f+3     :     0.009663
      f-3     :     0.006624
 34 C s       :     2.747277  s :     2.747277
      pz      :     1.022473  p :     3.028369
      px      :     1.001463
      py      :     1.004433
      dz2     :     0.073668  d :     0.453112
      dxz     :     0.096224
      dyz     :     0.073870
      dx2y2   :     0.116978
      dxy     :     0.092371
      f0      :     0.004670  f :     0.052618
      f+1     :     0.008496
      f-1     :     0.005364
      f+2     :     0.008421
      f-2     :     0.006097
      f+3     :     0.009404
      f-3     :     0.010167
 35 H s       :     0.788490  s :     0.788490
      pz      :     0.026063  p :     0.073089
      px      :     0.021707
      py      :     0.025320
 36 H s       :     0.801689  s :     0.801689
      pz      :     0.020787  p :     0.064344
      px      :     0.026540
      py      :     0.017017
 37 H s       :     0.804799  s :     0.804799
      pz      :     0.034314  p :     0.061299
      px      :     0.012884
      py      :     0.014100
 38 H s       :     0.798534  s :     0.798534
      pz      :     0.013499  p :     0.062853
      px      :     0.019288
      py      :     0.030065
 39 H s       :     0.799528  s :     0.799528
      pz      :     0.022931  p :     0.065702
      px      :     0.027751
      py      :     0.015020
 40 H s       :     0.802564  s :     0.802564
      pz      :     0.020116  p :     0.059617
      px      :     0.013499
      py      :     0.026002
 41 H s       :     0.802370  s :     0.802370
      pz      :     0.017568  p :     0.065203
      px      :     0.023251
      py      :     0.024383
 42 H s       :     0.807181  s :     0.807181
      pz      :     0.034494  p :     0.063621
      px      :     0.015139
      py      :     0.013988
 43 H s       :     0.798085  s :     0.798085
      pz      :     0.020270  p :     0.068678
      px      :     0.016408
      py      :     0.032000
 44 H s       :     0.799076  s :     0.799076
      pz      :     0.032231  p :     0.070060
      px      :     0.020445
      py      :     0.017383
 45 C s       :     2.776577  s :     2.776577
      pz      :     1.012027  p :     3.028813
      px      :     0.999063
      py      :     1.017723
      dz2     :     0.090870  d :     0.414282
      dxz     :     0.105549
      dyz     :     0.063514
      dx2y2   :     0.087891
      dxy     :     0.066458
      f0      :     0.007645  f :     0.047008
      f+1     :     0.006667
      f-1     :     0.007414
      f+2     :     0.004220
      f-2     :     0.009098
      f+3     :     0.005765
      f-3     :     0.006200
 46 C s       :     2.770177  s :     2.770177
      pz      :     1.009731  p :     3.025388
      px      :     1.007591
      py      :     1.008066
      dz2     :     0.097001  d :     0.432094
      dxz     :     0.086780
      dyz     :     0.095439
      dx2y2   :     0.072721
      dxy     :     0.080152
      f0      :     0.010628  f :     0.050484
      f+1     :     0.008350
      f-1     :     0.005880
      f+2     :     0.007642
      f-2     :     0.006641
      f+3     :     0.004805
      f-3     :     0.006539
 47 C s       :     2.766959  s :     2.766959
      pz      :     1.013935  p :     3.029652
      px      :     1.005557
      py      :     1.010160
      dz2     :     0.072339  d :     0.424968
      dxz     :     0.091629
      dyz     :     0.080328
      dx2y2   :     0.077201
      dxy     :     0.103471
      f0      :     0.004587  f :     0.049499
      f+1     :     0.008624
      f-1     :     0.006572
      f+2     :     0.008069
      f-2     :     0.007249
      f+3     :     0.009278
      f-3     :     0.005122
 48 C s       :     2.790599  s :     2.790599
      pz      :     0.999506  p :     3.021966
      px      :     1.008099
      py      :     1.014361
      dz2     :     0.082936  d :     0.406980
      dxz     :     0.099085
      dyz     :     0.079414
      dx2y2   :     0.100778
      dxy     :     0.044767
      f0      :     0.008938  f :     0.045430
      f+1     :     0.006438
      f-1     :     0.005702
      f+2     :     0.006257
      f-2     :     0.007629
      f+3     :     0.004666
      f-3     :     0.005800
 49 C s       :     2.809735  s :     2.809735
      pz      :     1.006684  p :     3.017351
      px      :     1.004323
      py      :     1.006343
      dz2     :     0.078385  d :     0.383579
      dxz     :     0.058649
      dyz     :     0.088207
      dx2y2   :     0.062310
      dxy     :     0.096028
      f0      :     0.005649  f :     0.041937
      f+1     :     0.006313
      f-1     :     0.005863
      f+2     :     0.007587
      f-2     :     0.004939
      f+3     :     0.006483
      f-3     :     0.005103
 50 H s       :     0.801662  s :     0.801662
      pz      :     0.026606  p :     0.067322
      px      :     0.021805
      py      :     0.018912
 51 H s       :     0.806441  s :     0.806441
      pz      :     0.016123  p :     0.070264
      px      :     0.016556
      py      :     0.037584
 52 H s       :     0.804278  s :     0.804278
      pz      :     0.017677  p :     0.066657
      px      :     0.016592
      py      :     0.032387
 53 H s       :     0.792002  s :     0.792002
      pz      :     0.017421  p :     0.063036
      px      :     0.026932
      py      :     0.018683
 54 H s       :     0.791935  s :     0.791935
      pz      :     0.027225  p :     0.066480
      px      :     0.018372
      py      :     0.020884
 55 H s       :     0.799533  s :     0.799533
      pz      :     0.016571  p :     0.067229
      px      :     0.021822
      py      :     0.028836
 56 H s       :     0.803410  s :     0.803410
      pz      :     0.019102  p :     0.064455
      px      :     0.030815
      py      :     0.014538
 57 H s       :     0.802785  s :     0.802785
      pz      :     0.017850  p :     0.063707
      px      :     0.013161
      py      :     0.032696
 58 H s       :     0.807291  s :     0.807291
      pz      :     0.012707  p :     0.060819
      px      :     0.024783
      py      :     0.023329
 59 H s       :     0.804770  s :     0.804770
      pz      :     0.026353  p :     0.063056
      px      :     0.013132
      py      :     0.023571
 60 C s       :     2.765411  s :     2.765411
      pz      :     0.985855  p :     3.021824
      px      :     1.004902
      py      :     1.031067
      dz2     :     0.086005  d :     0.423161
      dxz     :     0.098636
      dyz     :     0.088715
      dx2y2   :     0.085422
      dxy     :     0.064383
      f0      :     0.009071  f :     0.048726
      f+1     :     0.007710
      f-1     :     0.006444
      f+2     :     0.006829
      f-2     :     0.006236
      f+3     :     0.006659
      f-3     :     0.005778
 61 C s       :     2.764531  s :     2.764531
      pz      :     0.993560  p :     3.028995
      px      :     1.010577
      py      :     1.024859
      dz2     :     0.070646  d :     0.427427
      dxz     :     0.103805
      dyz     :     0.101199
      dx2y2   :     0.069333
      dxy     :     0.082444
      f0      :     0.010364  f :     0.050000
      f+1     :     0.007815
      f-1     :     0.005010
      f+2     :     0.004834
      f-2     :     0.008148
      f+3     :     0.009108
      f-3     :     0.004719
 62 C s       :     2.788918  s :     2.788918
      pz      :     0.992378  p :     3.020880
      px      :     1.006798
      py      :     1.021704
      dz2     :     0.111824  d :     0.398593
      dxz     :     0.093467
      dyz     :     0.062941
      dx2y2   :     0.081196
      dxy     :     0.049165
      f0      :     0.006978  f :     0.044261
      f+1     :     0.008257
      f-1     :     0.008128
      f+2     :     0.006241
      f-2     :     0.007145
      f+3     :     0.001793
      f-3     :     0.005720
 63 C s       :     2.792660  s :     2.792660
      pz      :     0.991914  p :     3.022105
      px      :     1.011639
      py      :     1.018552
      dz2     :     0.068420  d :     0.413685
      dxz     :     0.102578
      dyz     :     0.090841
      dx2y2   :     0.067814
      dxy     :     0.084031
      f0      :     0.006352  f :     0.045375
      f+1     :     0.008612
      f-1     :     0.005754
      f+2     :     0.005138
      f-2     :     0.007359
      f+3     :     0.007725
      f-3     :     0.004435
 64 C s       :     2.776115  s :     2.776115
      pz      :     0.994404  p :     3.027048
      px      :     1.008023
      py      :     1.024620
      dz2     :     0.102901  d :     0.415104
      dxz     :     0.085057
      dyz     :     0.078609
      dx2y2   :     0.103494
      dxy     :     0.045042
      f0      :     0.006618  f :     0.046961
      f+1     :     0.009304
      f-1     :     0.009357
      f+2     :     0.005751
      f-2     :     0.005705
      f+3     :     0.005329
      f-3     :     0.004896
 65 H s       :     0.804080  s :     0.804080
      pz      :     0.017002  p :     0.062199
      px      :     0.028046
      py      :     0.017150
 66 H s       :     0.799630  s :     0.799630
      pz      :     0.022624  p :     0.078912
      px      :     0.020815
      py      :     0.035473
 67 H s       :     0.799173  s :     0.799173
      pz      :     0.020346  p :     0.068111
      px      :     0.023934
      py      :     0.023831
 68 H s       :     0.800309  s :     0.800309
      pz      :     0.023862  p :     0.068827
      px      :     0.018382
      py      :     0.026584
 69 H s       :     0.803396  s :     0.803396
      pz      :     0.013733  p :     0.066217
      px      :     0.034312
      py      :     0.018172
 70 H s       :     0.795974  s :     0.795974
      pz      :     0.013411  p :     0.060978
      px      :     0.012673
      py      :     0.034894
 71 H s       :     0.802157  s :     0.802157
      pz      :     0.024822  p :     0.062442
      px      :     0.017701
      py      :     0.019919
 72 H s       :     0.801046  s :     0.801046
      pz      :     0.016854  p :     0.057618
      px      :     0.016486
      py      :     0.024278
 73 H s       :     0.805730  s :     0.805730
      pz      :     0.017845  p :     0.071842
      px      :     0.017770
      py      :     0.036227
 74 H s       :     0.802843  s :     0.802843
      pz      :     0.014913  p :     0.061271
      px      :     0.032755
      py      :     0.013603
 75 C s       :     2.761737  s :     2.761737
      pz      :     0.979186  p :     3.024687
      px      :     1.030264
      py      :     1.015236
      dz2     :     0.085985  d :     0.431465
      dxz     :     0.068294
      dyz     :     0.120938
      dx2y2   :     0.090864
      dxy     :     0.065383
      f0      :     0.009505  f :     0.048007
      f+1     :     0.005350
      f-1     :     0.007878
      f+2     :     0.006253
      f-2     :     0.005864
      f+3     :     0.006746
      f-3     :     0.006412
 76 C s       :     2.802750  s :     2.802750
      pz      :     0.987766  p :     3.016116
      px      :     1.022316
      py      :     1.006034
      dz2     :     0.096573  d :     0.393454
      dxz     :     0.070826
      dyz     :     0.088526
      dx2y2   :     0.067527
      dxy     :     0.070003
      f0      :     0.006134  f :     0.043172
      f+1     :     0.005773
      f-1     :     0.010624
      f+2     :     0.006711
      f-2     :     0.004719
      f+3     :     0.004647
      f-3     :     0.004563
 77 C s       :     2.797749  s :     2.797749
      pz      :     1.004133  p :     3.029334
      px      :     1.029189
      py      :     0.996013
      dz2     :     0.073795  d :     0.391230
      dxz     :     0.057804
      dyz     :     0.097943
      dx2y2   :     0.096748
      dxy     :     0.064940
      f0      :     0.004269  f :     0.043180
      f+1     :     0.004568
      f-1     :     0.009858
      f+2     :     0.005407
      f-2     :     0.007508
      f+3     :     0.007261
      f-3     :     0.004309
 78 C s       :     2.790014  s :     2.790014
      pz      :     0.991643  p :     3.020198
      px      :     1.033548
      py      :     0.995007
      dz2     :     0.100875  d :     0.399740
      dxz     :     0.065794
      dyz     :     0.099079
      dx2y2   :     0.037096
      dxy     :     0.096895
      f0      :     0.009421  f :     0.043722
      f+1     :     0.004972
      f-1     :     0.007372
      f+2     :     0.008274
      f-2     :     0.005712
      f+3     :     0.002401
      f-3     :     0.005571
 79 C s       :     2.758335  s :     2.758335
      pz      :     0.996213  p :     3.029138
      px      :     1.026339
      py      :     1.006586
      dz2     :     0.083561  d :     0.441581
      dxz     :     0.057831
      dyz     :     0.120284
      dx2y2   :     0.103367
      dxy     :     0.076538
      f0      :     0.008280  f :     0.050588
      f+1     :     0.005980
      f-1     :     0.007964
      f+2     :     0.005845
      f-2     :     0.008400
      f+3     :     0.007922
      f-3     :     0.006196
 80 H s       :     0.802412  s :     0.802412
      pz      :     0.022081  p :     0.068733
      px      :     0.022086
      py      :     0.024566
 81 H s       :     0.789885  s :     0.789885
      pz      :     0.018046  p :     0.071285
      px      :     0.036128
      py      :     0.017110
 82 H s       :     0.799252  s :     0.799252
      pz      :     0.012795  p :     0.057702
      px      :     0.021449
      py      :     0.023458
 83 H s       :     0.796427  s :     0.796427
      pz      :     0.016257  p :     0.061665
      px      :     0.031994
      py      :     0.013414
 84 H s       :     0.807480  s :     0.807480
      pz      :     0.015247  p :     0.067999
      px      :     0.037653
      py      :     0.015099
 85 H s       :     0.802285  s :     0.802285
      pz      :     0.026903  p :     0.062850
      px      :     0.020114
      py      :     0.015832
 86 H s       :     0.810571  s :     0.810571
      pz      :     0.016400  p :     0.067784
      px      :     0.029148
      py      :     0.022236
 87 H s       :     0.808388  s :     0.808388
      pz      :     0.017062  p :     0.066168
      px      :     0.026541
      py      :     0.022564
 88 H s       :     0.801563  s :     0.801563
      pz      :     0.025400  p :     0.064961
      px      :     0.019258
      py      :     0.020303
 89 H s       :     0.804951  s :     0.804951
      pz      :     0.017712  p :     0.072632
      px      :     0.038028
      py      :     0.016892


                      *****************************
                      * 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      6.2170     6.0000    -0.2170     3.9562     3.6316     0.3246
  1 C      6.2370     6.0000    -0.2370     3.9856     3.6669     0.3187
  2 C      6.1854     6.0000    -0.1854     3.9875     3.6826     0.3049
  3 C      6.2111     6.0000    -0.2111     3.9923     3.6771     0.3152
  4 C      6.2275     6.0000    -0.2275     3.9964     3.6727     0.3236
  5 H      0.9157     1.0000     0.0843     1.0037     0.9493     0.0544
  6 H      0.8865     1.0000     0.1135     0.9741     0.9222     0.0519
  7 H      0.8902     1.0000     0.1098     0.9775     0.9254     0.0521
  8 H      0.8964     1.0000     0.1036     0.9841     0.9327     0.0514
  9 H      0.8897     1.0000     0.1103     0.9819     0.9340     0.0478
 10 H      0.8991     1.0000     0.1009     0.9783     0.9281     0.0502
 11 H      0.8901     1.0000     0.1099     0.9767     0.9262     0.0505
 12 H      0.8924     1.0000     0.1076     0.9777     0.9250     0.0527
 13 H      0.8918     1.0000     0.1082     0.9822     0.9325     0.0498
 14 H      0.8749     1.0000     0.1251     0.9719     0.9201     0.0518
 15 C      6.1708     6.0000    -0.1708     4.0043     3.6882     0.3161
 16 C      6.2304     6.0000    -0.2304     3.9754     3.6564     0.3191
 17 C      6.1913     6.0000    -0.1913     3.9950     3.6827     0.3123
 18 C      6.2606     6.0000    -0.2606     3.9760     3.6469     0.3292
 19 C      6.2695     6.0000    -0.2695     4.0261     3.6916     0.3345
 20 H      0.8949     1.0000     0.1051     0.9830     0.9289     0.0540
 21 H      0.8753     1.0000     0.1247     0.9772     0.9286     0.0486
 22 H      0.9187     1.0000     0.0813     0.9880     0.9339     0.0541
 23 H      0.8964     1.0000     0.1036     0.9804     0.9279     0.0525
 24 H      0.8898     1.0000     0.1102     0.9745     0.9236     0.0509
 25 H      0.8879     1.0000     0.1121     0.9859     0.9376     0.0483
 26 H      0.8938     1.0000     0.1062     0.9813     0.9267     0.0546
 27 H      0.8715     1.0000     0.1285     0.9738     0.9234     0.0505
 28 H      0.8730     1.0000     0.1270     0.9714     0.9193     0.0521
 29 H      0.8763     1.0000     0.1237     0.9727     0.9181     0.0546
 30 C      6.1843     6.0000    -0.1843     3.9747     3.6680     0.3066
 31 C      6.2125     6.0000    -0.2125     4.0038     3.6922     0.3116
 32 C      6.2462     6.0000    -0.2462     4.0121     3.6927     0.3193
 33 C      6.2031     6.0000    -0.2031     3.9717     3.6538     0.3179
 34 C      6.2232     6.0000    -0.2232     4.0151     3.7114     0.3037
 35 H      0.9037     1.0000     0.0963     0.9773     0.9271     0.0502
 36 H      0.8838     1.0000     0.1162     0.9760     0.9258     0.0502
 37 H      0.8919     1.0000     0.1081     0.9753     0.9237     0.0516
 38 H      0.8895     1.0000     0.1105     0.9787     0.9276     0.0511
 39 H      0.8865     1.0000     0.1135     0.9773     0.9260     0.0513
 40 H      0.8844     1.0000     0.1156     0.9712     0.9180     0.0532
 41 H      0.8843     1.0000     0.1157     0.9744     0.9238     0.0506
 42 H      0.9206     1.0000     0.0794     0.9966     0.9424     0.0542
 43 H      0.8993     1.0000     0.1007     0.9772     0.9270     0.0502
 44 H      0.8874     1.0000     0.1126     0.9741     0.9255     0.0486
 45 C      6.2100     6.0000    -0.2100     3.9465     3.6313     0.3152
 46 C      6.2431     6.0000    -0.2431     3.9860     3.6690     0.3170
 47 C      6.1322     6.0000    -0.1322     3.9687     3.6627     0.3060
 48 C      6.2331     6.0000    -0.2331     3.9763     3.6560     0.3203
 49 C      6.2415     6.0000    -0.2415     3.9670     3.6384     0.3286
 50 H      0.8933     1.0000     0.1067     0.9780     0.9278     0.0502
 51 H      0.8921     1.0000     0.1079     0.9905     0.9400     0.0505
 52 H      0.8752     1.0000     0.1248     0.9770     0.9276     0.0493
 53 H      0.9001     1.0000     0.0999     0.9764     0.9237     0.0527
 54 H      0.9357     1.0000     0.0643     1.0114     0.9566     0.0549
 55 H      0.8850     1.0000     0.1150     0.9816     0.9331     0.0485
 56 H      0.8828     1.0000     0.1172     0.9769     0.9263     0.0506
 57 H      0.8955     1.0000     0.1045     0.9796     0.9275     0.0521
 58 H      0.8916     1.0000     0.1084     0.9803     0.9270     0.0533
 59 H      0.8873     1.0000     0.1127     0.9801     0.9280     0.0521
 60 C      6.1951     6.0000    -0.1951     3.9550     3.6449     0.3101
 61 C      6.2247     6.0000    -0.2247     3.9826     3.6726     0.3100
 62 C      6.2184     6.0000    -0.2184     4.0116     3.6928     0.3188
 63 C      6.2004     6.0000    -0.2004     3.9642     3.6392     0.3250
 64 C      6.2347     6.0000    -0.2347     3.9967     3.6815     0.3152
 65 H      0.8916     1.0000     0.1084     0.9782     0.9270     0.0512
 66 H      0.8992     1.0000     0.1008     0.9846     0.9369     0.0476
 67 H      0.8974     1.0000     0.1026     0.9795     0.9292     0.0503
 68 H      0.8832     1.0000     0.1168     0.9758     0.9267     0.0491
 69 H      0.8717     1.0000     0.1283     0.9738     0.9247     0.0490
 70 H      0.8947     1.0000     0.1053     0.9798     0.9258     0.0540
 71 H      0.9186     1.0000     0.0814     0.9936     0.9382     0.0554
 72 H      0.8945     1.0000     0.1055     0.9741     0.9196     0.0545
 73 H      0.8889     1.0000     0.1111     0.9804     0.9316     0.0488
 74 H      0.8878     1.0000     0.1122     0.9785     0.9266     0.0519
 75 C      6.1968     6.0000    -0.1968     4.0192     3.7099     0.3093
 76 C      6.2104     6.0000    -0.2104     4.0058     3.6811     0.3247
 77 C      6.2188     6.0000    -0.2188     3.9844     3.6609     0.3235
 78 C      6.2576     6.0000    -0.2576     3.9645     3.6352     0.3293
 79 C      6.2087     6.0000    -0.2087     3.9744     3.6631     0.3113
 80 H      0.8929     1.0000     0.1071     0.9798     0.9310     0.0488
 81 H      0.8826     1.0000     0.1174     0.9807     0.9306     0.0501
 82 H      0.8936     1.0000     0.1064     0.9804     0.9265     0.0539
 83 H      0.8775     1.0000     0.1225     0.9764     0.9247     0.0517
 84 H      0.8920     1.0000     0.1080     0.9822     0.9314     0.0508
 85 H      0.8887     1.0000     0.1113     0.9806     0.9286     0.0519
 86 H      0.8986     1.0000     0.1014     0.9825     0.9306     0.0519
 87 H      0.8864     1.0000     0.1136     0.9753     0.9249     0.0504
 88 H      0.8959     1.0000     0.1041     0.9839     0.9325     0.0513
 89 H      0.8943     1.0000     0.1057     0.9782     0.9302     0.0480

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9099 B(  0-C ,  4-C ) :   0.9012 B(  0-C ,  5-H ) :   0.9358 
B(  0-C ,  6-H ) :   0.9372 B(  1-C ,  2-C ) :   0.9176 B(  1-C ,  7-H ) :   0.9371 
B(  1-C ,  8-H ) :   0.9393 B(  2-C ,  3-C ) :   0.9225 B(  2-C ,  9-H ) :   0.9466 
B(  2-C , 10-H ) :   0.9424 B(  3-C ,  4-C ) :   0.9213 B(  3-C , 11-H ) :   0.9430 
B(  3-C , 12-H ) :   0.9357 B(  4-C , 13-H ) :   0.9446 B(  4-C , 14-H ) :   0.9286 
B( 15-C , 16-C ) :   0.9158 B( 15-C , 19-C ) :   0.9429 B( 15-C , 20-H ) :   0.9278 
B( 15-C , 21-H ) :   0.9350 B( 16-C , 17-C ) :   0.9182 B( 16-C , 22-H ) :   0.9528 
B( 16-C , 23-H ) :   0.9303 B( 17-C , 18-C ) :   0.9116 B( 17-C , 24-H ) :   0.9379 
B( 17-C , 25-H ) :   0.9519 B( 18-C , 19-C ) :   0.9031 B( 18-C , 26-H ) :   0.9396 
B( 18-C , 27-H ) :   0.9309 B( 19-C , 28-H ) :   0.9326 B( 19-C , 29-H ) :   0.9257 
B( 30-C , 31-C ) :   0.9070 B( 30-C , 34-C ) :   0.9347 B( 30-C , 35-H ) :   0.9507 
B( 30-C , 36-H ) :   0.9287 B( 31-C , 32-C ) :   0.9407 B( 31-C , 37-H ) :   0.9299 
B( 31-C , 38-H ) :   0.9423 B( 32-C , 33-C ) :   0.9058 B( 32-C , 39-H ) :   0.9420 
B( 32-C , 40-H ) :   0.9320 B( 33-C , 34-C ) :   0.9159 B( 33-C , 41-H ) :   0.9420 
B( 33-C , 42-H ) :   0.9366 B( 34-C , 43-H ) :   0.9418 B( 34-C , 44-H ) :   0.9417 
B( 45-C , 46-C ) :   0.8926 B( 45-C , 49-C ) :   0.9061 B( 45-C , 50-H ) :   0.9438 
B( 45-C , 51-H ) :   0.9397 B( 46-C , 47-C ) :   0.9214 B( 46-C , 52-H ) :   0.9338 
B( 46-C , 53-H ) :   0.9405 B( 47-C , 48-C ) :   0.9136 B( 47-C , 54-H ) :   0.9395 
B( 47-C , 55-H ) :   0.9340 B( 48-C , 49-C ) :   0.9004 B( 48-C , 56-H ) :   0.9346 
B( 48-C , 57-H ) :   0.9391 B( 49-C , 58-H ) :   0.9320 B( 49-C , 59-H ) :   0.9391 
B( 60-C , 61-C ) :   0.8998 B( 60-C , 64-C ) :   0.9112 B( 60-C , 65-H ) :   0.9331 
B( 60-C , 66-H ) :   0.9564 B( 61-C , 62-C ) :   0.9265 B( 61-C , 67-H ) :   0.9494 
B( 61-C , 68-H ) :   0.9367 B( 62-C , 63-C ) :   0.9199 B( 62-C , 69-H ) :   0.9347 
B( 62-C , 70-H ) :   0.9311 B( 63-C , 64-C ) :   0.9114 B( 63-C , 71-H ) :   0.9378 
B( 63-C , 72-H ) :   0.9234 B( 64-C , 73-H ) :   0.9519 B( 64-C , 74-H ) :   0.9288 
B( 75-C , 76-C ) :   0.9275 B( 75-C , 79-C ) :   0.9273 B( 75-C , 80-H ) :   0.9336 
B( 75-C , 81-H ) :   0.9400 B( 76-C , 77-C ) :   0.9276 B( 76-C , 82-H ) :   0.9223 
B( 76-C , 83-H ) :   0.9273 B( 77-C , 78-C ) :   0.8962 B( 77-C , 84-H ) :   0.9381 
B( 77-C , 85-H ) :   0.9354 B( 78-C , 79-C ) :   0.8957 B( 78-C , 86-H ) :   0.9448 
B( 78-C , 87-H ) :   0.9364 B( 79-C , 88-H ) :   0.9409 B( 79-C , 89-H ) :   0.9397 



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

Total time                : 1773.137 sec
Integral trafo            :   17.128 sec (  1.0%)
FC preparation            :   40.602 sec (  2.3%)
I/O of integrals          :    0.576 sec (  0.0%)
K(i,j) Operators          :  100.121 sec (  5.6%)
T(i,j) pair energies      :    8.811 sec (  0.5%)
V-calculation             :    0.124 sec (  0.0%)
V**(-1/2)                 :    0.833 sec (  0.0%)
Gamma(ia|P)               :   92.096 sec (  5.2%)
Gamma-Trafo               :    6.755 sec (  0.4%)
D(virtual)                :    2.744 sec (  0.2%)
D(internal)               :  263.447 sec ( 14.9%)
W(virtual)                :    5.484 sec (  0.3%)
W(internal)               :  580.145 sec ( 32.7%)
L(virtual)                :   82.605 sec (  4.7%)
L(internal)               :    3.343 sec (  0.2%)
G(D)                      :   21.229 sec (  1.2%)
G(Z)                      :   22.270 sec (  1.3%)
Z-Vector Solution         :   54.114 sec (  3.1%)
3-Index Derivative        :  113.514 sec (  6.4%)
2-Index Derivative        :    1.218 sec (  0.1%)
Separable Gradient (RIJ)  :   22.612 sec (  1.3%)
Separable Gradient (COSX) :  171.266 sec (  9.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.265147719 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01130791  -0.00102554   0.01195375
  1:  -0.00239886  -0.00840648   0.00342978
  2:  -0.02063172   0.03024926  -0.01195775
  3:   0.02158439   0.02903912   0.01056242
  4:  -0.01348330  -0.01591055  -0.03045431
  5:  -0.00394088  -0.00336693   0.00314020
  6:  -0.00052207   0.01413802  -0.00263326
  7:  -0.00989049   0.01290699  -0.00519169
  8:   0.00065000  -0.00741241   0.00017363
  9:   0.01503437  -0.02475650   0.00357654
 10:   0.00178837   0.00034833  -0.01456507
 11:   0.00228883   0.00005189   0.01064080
 12:  -0.01048526  -0.00593394   0.01024769
 13:   0.00227152  -0.00133014   0.01449667
 14:   0.00663707  -0.01977569  -0.00374883
 15:   0.03303093   0.01631863  -0.04044219
 16:  -0.01756433   0.04362304   0.00281918
 17:  -0.00423923  -0.01328532   0.02479361
 18:  -0.02473457  -0.01401562   0.02927828
 19:   0.02004998  -0.00343416  -0.00587356
 20:  -0.01590214  -0.02149862   0.01940841
 21:   0.01070695  -0.00434627   0.01015363
 22:  -0.00962521  -0.00459017   0.00301218
 23:   0.01139286  -0.01194439  -0.00420188
 24:   0.00323510   0.00043221  -0.00716112
 25:  -0.01560420   0.01579300  -0.03167334
 26:   0.02626900   0.00133512  -0.00317665
 27:   0.02037106  -0.00138463   0.00850937
 28:  -0.00521330   0.00510550  -0.01752785
 29:  -0.03397771  -0.00715160   0.01244878
 30:  -0.02442249  -0.01413917   0.02567483
 31:  -0.01999733   0.00986229   0.02126136
 32:   0.04561604  -0.01293715  -0.02527813
 33:   0.00482318  -0.01636011  -0.00839846
 34:   0.02142714   0.02156025   0.00166567
 35:  -0.02123498  -0.01255113  -0.02899311
 36:   0.00590777   0.00249091   0.00501447
 37:   0.00142698  -0.00137300  -0.01351411
 38:   0.01422018   0.00121209   0.00529405
 39:  -0.00068952  -0.00217545   0.00402972
 40:  -0.01194690   0.01596367   0.01023932
 41:   0.00076531  -0.00452051   0.00044110
 42:  -0.00437677  -0.00168561   0.01133987
 43:  -0.00529375   0.01520251   0.01606877
 44:  -0.00584235  -0.00029838  -0.02524193
 45:   0.03329948   0.02627869   0.00974233
 46:  -0.02629356   0.01755991   0.03365890
 47:   0.02115493  -0.02457454  -0.01131902
 48:   0.00463236  -0.00074666   0.03620424
 49:  -0.00054075  -0.00682188  -0.01558037
 50:  -0.00363888  -0.00627485   0.01010090
 51:  -0.00024989  -0.01692605   0.00780813
 52:  -0.00059868   0.00421336  -0.01402366
 53:  -0.00400299  -0.01080101  -0.01640130
 54:  -0.00783996   0.00942470  -0.01593317
 55:  -0.00042783   0.00562294  -0.01234094
 56:  -0.00808142   0.00768732  -0.00164319
 57:   0.00245733  -0.00266945  -0.01544438
 58:  -0.01161595   0.01886432   0.00716490
 59:   0.00165092  -0.02232406  -0.00181846
 60:   0.03012200  -0.02904828   0.02533859
 61:  -0.00417019   0.01564299   0.01019227
 62:   0.02216432  -0.04909694   0.00609468
 63:  -0.00502063  -0.00839256   0.03057412
 64:   0.02086355  -0.02244440  -0.02151234
 65:  -0.00807683   0.00593461   0.00411904
 66:   0.00551427   0.05518230  -0.02415879
 67:  -0.00926143   0.00398835  -0.01075255
 68:  -0.00994621  -0.02279650   0.00126898
 69:   0.00256909   0.00315673   0.00009849
 70:  -0.00767470   0.01649760   0.00754048
 71:   0.00105933  -0.01198057  -0.00904978
 72:  -0.01849186   0.01819940  -0.02330132
 73:  -0.00416370   0.02440841   0.00617410
 74:  -0.01477096   0.00147616  -0.00313919
 75:  -0.02359641  -0.00935437  -0.01679524
 76:   0.03362551   0.00197156  -0.00738059
 77:  -0.02003668   0.03056035   0.02349587
 78:   0.00180091  -0.01016009  -0.00891338
 79:   0.01490070   0.03197639  -0.01750526
 80:  -0.00718654  -0.01177992   0.01194730
 81:   0.02532247  -0.01490039  -0.00765306
 82:  -0.02771808   0.01690390  -0.00107497
 83:   0.01337318  -0.01041954   0.02455043
 84:   0.00271704  -0.00394722  -0.01186619
 85:   0.01921387  -0.01503092   0.00067187
 86:   0.00501915   0.00424859  -0.00744324
 87:  -0.00008051   0.00132596   0.00301329
 88:  -0.00200666  -0.01027193   0.00854127
 89:  -0.03457848  -0.00041908   0.00668349

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.262165
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.265147719108
-------------------------   --------------------


                            ***************************************
                            *     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  = (44.716322, 30.936816 36.506397)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.07047       0.60429       0.19748
Nuclear contribution   :      0.06427      -0.76317      -0.21690
                        -----------------------------------------
Total Dipole Moment    :      0.13474      -0.15888      -0.01942
                        -----------------------------------------
Magnitude (a.u.)       :      0.20922
Magnitude (Debye)      :      0.53181



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003352     0.001904     0.001532 
Rotational constants in MHz :   100.502635    57.077133    45.917054 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.185942    -0.002291    -0.095892 
x,y,z [Debye]:    -0.472628    -0.005824    -0.243738 

 

                         *** 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  = (44.716322, 30.936816 36.506397)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.07009       0.60326       0.19725
Nuclear contribution   :      0.06427      -0.76317      -0.21690
                        -----------------------------------------
Total Dipole Moment    :      0.13436      -0.15991      -0.01965
                        -----------------------------------------
Magnitude (a.u.)       :      0.20978
Magnitude (Debye)      :      0.53322



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003352     0.001904     0.001532 
Rotational constants in MHz :   100.502635    57.077133    45.917054 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.186861    -0.001987    -0.095327 
x,y,z [Debye]:    -0.474962    -0.005050    -0.242302 

 

                           *** 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  = (44.716322, 30.936816 36.506397)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.04230       0.60772       0.18446
Nuclear contribution   :      0.06427      -0.76317      -0.21690
                        -----------------------------------------
Total Dipole Moment    :      0.10657      -0.15545      -0.03244
                        -----------------------------------------
Magnitude (a.u.)       :      0.19124
Magnitude (Debye)      :      0.48610



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003352     0.001904     0.001532 
Rotational constants in MHz :   100.502635    57.077133    45.917054 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.179576    -0.005746    -0.065522 
x,y,z [Debye]:    -0.456447    -0.014604    -0.166545 

 

Timings for individual modules:

Sum of individual times         ...     2017.430 sec (=  33.624 min)
GTO integral calculation        ...        8.453 sec (=   0.141 min)   0.4 %
SCF iterations                  ...      231.901 sec (=   3.865 min)  11.5 %
MP2 module                      ...     1777.076 sec (=  29.618 min)  88.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 43 seconds 750 msec
