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

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



                  #######################################################
                  #                        -***-                        #
                  #          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  20.28  17.12  17.28  #1
| 14>   C  19.35  17.48  16.17  #2
| 15>   C  17.99  16.97  16.48  #3
| 16>   C  18.01  16.09  17.75  #4
| 17>   C  19.51  16.03  18.19  #5
| 18>   H  20.44  17.89  18  #6
| 19>   H  21.3  16.78  17.02  #7
| 20>   H  19.69  17.08  15.22  #8
| 21>   H  19.33  18.59  16.01  #9
| 22>   H  17.68  16.33  15.62  #10
| 23>   H  17.48  17.9  16.55  #11
| 24>   H  17.55  15.12  17.62  #12
| 25>   H  17.44  16.51  18.52  #13
| 26>   H  19.93  15.04  17.94  #14
| 27>   H  19.62  16.3  19.25  #15
| 28>   C  15.32  17.59  24.18  #16
| 29>   C  15.38  17.59  22.64  #17
| 30>   C  15.64  19.04  22.2  #18
| 31>   C  15.78  19.9  23.54  #19
| 32>   C  15.45  18.99  24.77  #20
| 33>   H  16.08  16.96  24.59  #21
| 34>   H  14.37  17.16  24.43  #22
| 35>   H  14.4  17.22  22.2  #23
| 36>   H  16.17  16.89  22.34  #24
| 37>   H  14.85  19.46  21.65  #25
| 38>   H  16.46  19.13  21.4  #26
| 39>   H  15.13  20.82  23.42  #27
| 40>   H  16.79  20.24  23.6  #28
| 41>   H  14.58  19.31  25.2  #29
| 42>   H  16.27  18.96  25.47  #30
| 43>   C  19.01  20.41  19.09  #31
| 44>   C  18.76  21.35  20.31  #32
| 45>   C  17.55  22.26  19.93  #33
| 46>   C  17.54  22.26  18.34  #34
| 47>   C  18.2  20.95  17.9  #35
| 48>   H  18.86  19.36  19.28  #36
| 49>   H  20.05  20.44  18.89  #37
| 50>   H  19.55  22.05  20.6  #38
| 51>   H  18.59  20.74  21.21  #39
| 52>   H  17.64  23.22  20.24  #40
| 53>   H  16.56  21.83  20.23  #41
| 54>   H  18.11  23.08  18.1  #42
| 55>   H  16.57  22.34  17.87  #43
| 56>   H  18.82  21.15  17.08  #44
| 57>   H  17.42  20.24  17.47  #45
| 58>   C  17.4  23.18  23.44  #46
| 59>   C  16.49  24.23  22.84  #47
| 60>   C  17.08  25.6  23.06  #48
| 61>   C  18.63  25.45  23.23  #49
| 62>   C  18.79  23.96  23.62  #50
| 63>   H  17.53  22.31  22.76  #51
| 64>   H  17  22.94  24.34  #52
| 65>   H  15.47  24.16  23.32  #53
| 66>   H  16.22  23.99  21.8  #54
| 67>   H  16.75  25.95  23.98  #55
| 68>   H  16.77  26.33  22.42  #56
| 69>   H  19.03  26.17  23.92  #57
| 70>   H  19.33  25.58  22.38  #58
| 71>   H  19.03  23.89  24.66  #59
| 72>   H  19.5  23.51  22.86  #60
| 73>   C  23.65  25.21  19.31  #61
| 74>   C  22.6  24.24  19.76  #62
| 75>   C  21.28  24.67  19.25  #63
| 76>   C  21.49  25.62  18.1  #64
| 77>   C  23  26.02  18.2  #65
| 78>   H  24.56  24.77  19.02  #66
| 79>   H  23.97  25.91  20.16  #67
| 80>   H  22.56  24.27  20.85  #68
| 81>   H  22.81  23.23  19.48  #69
| 82>   H  20.71  25.21  19.98  #70
| 83>   H  20.73  23.81  18.9  #71
| 84>   H  20.79  26.42  18.19  #72
| 85>   H  21.34  25.06  17.2  #73
| 86>   H  23.03  27.12  18.5  #74
| 87>   H  23.59  25.82  17.29  #75
| 88>   C  15.55  27.14  19.49  #76
| 89>   C  16.33  25.89  19.14  #77
| 90>   C  17.81  26.17  19.54  #78
| 91>   C  17.89  27.61  20.2  #79
| 92>   C  16.45  28.23  20.03  #80
| 93>   H  14.79  26.82  20.21  #81
| 94>   H  14.91  27.5  18.67  #82
| 95>   H  16.27  25.71  18.03  #83
| 96>   H  15.96  24.97  19.62  #84
| 97>   H  18.34  26.17  18.59  #85
| 98>   H  18.27  25.38  20.19  #86
| 99>   H  18.63  28.14  19.6  #87
|100>   H  18.22  27.62  21.28  #88
|101>   H  16.49  29.08  19.37  #89
|102>   H  16.18  28.69  21.01  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.280000   17.120000   17.280000
  C     19.350000   17.480000   16.170000
  C     17.990000   16.970000   16.480000
  C     18.010000   16.090000   17.750000
  C     19.510000   16.030000   18.190000
  H     20.440000   17.890000   18.000000
  H     21.300000   16.780000   17.020000
  H     19.690000   17.080000   15.220000
  H     19.330000   18.590000   16.010000
  H     17.680000   16.330000   15.620000
  H     17.480000   17.900000   16.550000
  H     17.550000   15.120000   17.620000
  H     17.440000   16.510000   18.520000
  H     19.930000   15.040000   17.940000
  H     19.620000   16.300000   19.250000
  C     15.320000   17.590000   24.180000
  C     15.380000   17.590000   22.640000
  C     15.640000   19.040000   22.200000
  C     15.780000   19.900000   23.540000
  C     15.450000   18.990000   24.770000
  H     16.080000   16.960000   24.590000
  H     14.370000   17.160000   24.430000
  H     14.400000   17.220000   22.200000
  H     16.170000   16.890000   22.340000
  H     14.850000   19.460000   21.650000
  H     16.460000   19.130000   21.400000
  H     15.130000   20.820000   23.420000
  H     16.790000   20.240000   23.600000
  H     14.580000   19.310000   25.200000
  H     16.270000   18.960000   25.470000
  C     19.010000   20.410000   19.090000
  C     18.760000   21.350000   20.310000
  C     17.550000   22.260000   19.930000
  C     17.540000   22.260000   18.340000
  C     18.200000   20.950000   17.900000
  H     18.860000   19.360000   19.280000
  H     20.050000   20.440000   18.890000
  H     19.550000   22.050000   20.600000
  H     18.590000   20.740000   21.210000
  H     17.640000   23.220000   20.240000
  H     16.560000   21.830000   20.230000
  H     18.110000   23.080000   18.100000
  H     16.570000   22.340000   17.870000
  H     18.820000   21.150000   17.080000
  H     17.420000   20.240000   17.470000
  C     17.400000   23.180000   23.440000
  C     16.490000   24.230000   22.840000
  C     17.080000   25.600000   23.060000
  C     18.630000   25.450000   23.230000
  C     18.790000   23.960000   23.620000
  H     17.530000   22.310000   22.760000
  H     17.000000   22.940000   24.340000
  H     15.470000   24.160000   23.320000
  H     16.220000   23.990000   21.800000
  H     16.750000   25.950000   23.980000
  H     16.770000   26.330000   22.420000
  H     19.030000   26.170000   23.920000
  H     19.330000   25.580000   22.380000
  H     19.030000   23.890000   24.660000
  H     19.500000   23.510000   22.860000
  C     23.650000   25.210000   19.310000
  C     22.600000   24.240000   19.760000
  C     21.280000   24.670000   19.250000
  C     21.490000   25.620000   18.100000
  C     23.000000   26.020000   18.200000
  H     24.560000   24.770000   19.020000
  H     23.970000   25.910000   20.160000
  H     22.560000   24.270000   20.850000
  H     22.810000   23.230000   19.480000
  H     20.710000   25.210000   19.980000
  H     20.730000   23.810000   18.900000
  H     20.790000   26.420000   18.190000
  H     21.340000   25.060000   17.200000
  H     23.030000   27.120000   18.500000
  H     23.590000   25.820000   17.290000
  C     15.550000   27.140000   19.490000
  C     16.330000   25.890000   19.140000
  C     17.810000   26.170000   19.540000
  C     17.890000   27.610000   20.200000
  C     16.450000   28.230000   20.030000
  H     14.790000   26.820000   20.210000
  H     14.910000   27.500000   18.670000
  H     16.270000   25.710000   18.030000
  H     15.960000   24.970000   19.620000
  H     18.340000   26.170000   18.590000
  H     18.270000   25.380000   20.190000
  H     18.630000   28.140000   19.600000
  H     18.220000   27.620000   21.280000
  H     16.490000   29.080000   19.370000
  H     16.180000   28.690000   21.010000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   38.323646   32.352111   32.654468
   1 C     6.0000    0    12.011   36.566201   33.032413   30.556872
   2 C     6.0000    0    12.011   33.996173   32.068652   31.142687
   3 C     6.0000    0    12.011   34.033968   30.405693   33.542639
   4 C     6.0000    0    12.011   36.868557   30.292310   34.374118
   5 H     1.0000    0     1.008   38.626002   33.807201   34.015070
   6 H     1.0000    0     1.008   40.251167   31.709605   32.163139
   7 H     1.0000    0     1.008   37.208708   32.276522   28.761632
   8 H     1.0000    0     1.008   36.528406   35.130009   30.254515
   9 H     1.0000    0     1.008   33.410358   30.859228   29.517522
  10 H     1.0000    0     1.008   33.032413   33.826098   31.274968
  11 H     1.0000    0     1.008   33.164694   28.572659   33.296974
  12 H     1.0000    0     1.008   32.956824   31.199378   34.997728
  13 H     1.0000    0     1.008   37.662242   28.421481   33.901687
  14 H     1.0000    0     1.008   37.076427   30.802536   36.377228
  15 C     6.0000    0    12.011   28.950604   33.240283   45.693578
  16 C     6.0000    0    12.011   29.063988   33.240283   42.783400
  17 C     6.0000    0    12.011   29.555317   35.980386   41.951920
  18 C     6.0000    0    12.011   29.819878   37.605550   44.484153
  19 C     6.0000    0    12.011   29.196269   35.885899   46.808516
  20 H     1.0000    0     1.008   30.386796   32.049755   46.468366
  21 H     1.0000    0     1.008   27.155365   32.427700   46.166009
  22 H     1.0000    0     1.008   27.212056   32.541084   41.951920
  23 H     1.0000    0     1.008   30.556872   31.917474   42.216482
  24 H     1.0000    0     1.008   28.062433   36.774071   40.912571
  25 H     1.0000    0     1.008   31.104892   36.150461   40.440139
  26 H     1.0000    0     1.008   28.591556   39.344098   44.257386
  27 H     1.0000    0     1.008   31.728502   38.248057   44.597537
  28 H     1.0000    0     1.008   27.552207   36.490612   47.621099
  29 H     1.0000    0     1.008   30.745844   35.829207   48.131325
  30 C     6.0000    0    12.011   35.923694   38.569310   36.074872
  31 C     6.0000    0    12.011   35.451262   40.345653   38.380338
  32 C     6.0000    0    12.011   33.164694   42.065304   37.662242
  33 C     6.0000    0    12.011   33.145796   42.065304   34.657577
  34 C     6.0000    0    12.011   34.393016   39.589763   33.826098
  35 H     1.0000    0     1.008   35.640235   36.585098   36.433920
  36 H     1.0000    0     1.008   37.889009   38.626002   35.696927
  37 H     1.0000    0     1.008   36.944146   41.668461   38.928358
  38 H     1.0000    0     1.008   35.130009   39.192920   40.081091
  39 H     1.0000    0     1.008   33.334769   43.879441   38.248057
  40 H     1.0000    0     1.008   31.293865   41.252722   38.229160
  41 H     1.0000    0     1.008   34.222940   43.614879   34.204043
  42 H     1.0000    0     1.008   31.312762   42.216482   33.769406
  43 H     1.0000    0     1.008   35.564646   39.967708   32.276522
  44 H     1.0000    0     1.008   32.919029   38.248057   33.013516
  45 C     6.0000    0    12.011   32.881235   43.803852   44.295181
  46 C     6.0000    0    12.011   31.161584   45.788064   43.161345
  47 C     6.0000    0    12.011   32.276522   48.376989   43.577085
  48 C     6.0000    0    12.011   35.205598   48.093530   43.898338
  49 C     6.0000    0    12.011   35.507954   45.277838   44.635331
  50 H     1.0000    0     1.008   33.126899   42.159790   43.010167
  51 H     1.0000    0     1.008   32.125344   43.350318   45.995934
  52 H     1.0000    0     1.008   29.234063   45.655783   44.068413
  53 H     1.0000    0     1.008   30.651358   45.334530   41.196030
  54 H     1.0000    0     1.008   31.652913   49.038393   45.315633
  55 H     1.0000    0     1.008   31.690707   49.756489   42.367660
  56 H     1.0000    0     1.008   35.961488   49.454133   45.202249
  57 H     1.0000    0     1.008   36.528406   48.339195   42.292071
  58 H     1.0000    0     1.008   35.961488   45.145557   46.600646
  59 H     1.0000    0     1.008   36.849660   44.427461   43.199139
  60 C     6.0000    0    12.011   44.692023   47.639996   36.490612
  61 C     6.0000    0    12.011   42.707811   45.806961   37.340988
  62 C     6.0000    0    12.011   40.213372   46.619544   36.377228
  63 C     6.0000    0    12.011   40.610215   48.414784   34.204043
  64 C     6.0000    0    12.011   43.463701   49.170674   34.393016
  65 H     1.0000    0     1.008   46.411674   46.808516   35.942591
  66 H     1.0000    0     1.008   45.296735   48.962804   38.096879
  67 H     1.0000    0     1.008   42.632222   45.863653   39.400790
  68 H     1.0000    0     1.008   43.104653   43.898338   36.811865
  69 H     1.0000    0     1.008   39.136228   47.639996   37.756728
  70 H     1.0000    0     1.008   39.174023   44.994379   35.715824
  71 H     1.0000    0     1.008   39.287406   49.926564   34.374118
  72 H     1.0000    0     1.008   40.326756   47.356537   32.503290
  73 H     1.0000    0     1.008   43.520393   51.249373   34.959933
  74 H     1.0000    0     1.008   44.578639   48.792729   32.673365
  75 C     6.0000    0    12.011   29.385241   51.287167   36.830762
  76 C     6.0000    0    12.011   30.859228   48.925010   36.169358
  77 C     6.0000    0    12.011   33.656022   49.454133   36.925249
  78 C     6.0000    0    12.011   33.807201   52.175339   38.172468
  79 C     6.0000    0    12.011   31.085995   53.346969   37.851214
  80 H     1.0000    0     1.008   27.949050   50.682455   38.191365
  81 H     1.0000    0     1.008   28.175817   51.967469   35.281187
  82 H     1.0000    0     1.008   30.745844   48.584859   34.071762
  83 H     1.0000    0     1.008   30.160029   47.186462   37.076427
  84 H     1.0000    0     1.008   34.657577   49.454133   35.130009
  85 H     1.0000    0     1.008   34.525296   47.961249   38.153571
  86 H     1.0000    0     1.008   35.205598   53.176893   37.038632
  87 H     1.0000    0     1.008   34.430810   52.194236   40.213372
  88 H     1.0000    0     1.008   31.161584   54.953236   36.603995
  89 H     1.0000    0     1.008   30.575769   54.216243   39.703146

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.492179613854     0.00000000     0.00000000
 C      2   1   0     1.485193590075   109.42666099     0.00000000
 C      3   2   1     1.545218431161   110.80928901   353.01559859
 C      4   3   2     1.564352901362   105.39213226   357.60384132
 H      1   2   3     1.066255128944   114.93627011   263.00003921
 H      1   2   3     1.106164544722   118.29494639   139.37280395
 H      2   1   3     1.085403150908   111.52694407   237.98946389
 H      2   1   3     1.121650569473   110.85332813   122.35744698
 H      3   2   1     1.115930105338   106.88548525   235.47616793
 H      3   2   1     1.062967544189    98.78087906   116.12168430
 H      4   3   2     1.081387996974   113.98689894   231.81018440
 H      4   3   2     1.046040152193   111.67161604   116.20171255
 H      5   4   3     1.104083330188   109.60056738   254.64971691
 H      5   4   3     1.099363452185   110.96009159   128.37581605
 C     13   4   3     6.139739408151   159.61503082   198.56222676
 C     16  13   4     1.541168387945    20.83524380   195.63298798
 C     17  16  13     1.537432925366   107.01117432   249.86079141
 C     18  17  16     1.598374173966   106.39941808     1.77413075
 C     16  13   4     1.524795068198   119.25984873   119.33168956
 H     16  13   4     1.068924693325    90.25317743     6.80229325
 H     16  13   4     1.072333903222   116.76188083   256.75233253
 H     17  16  13     1.136177802987   110.69478630   129.98772181
 H     17  16  13     1.097314904665   107.53063409    12.34905162
 H     18  17  16     1.050238068249   113.56779373   244.52187315
 H     18  17  16     1.149130105776   113.19007525   133.78583477
 H     19  18  17     1.132828318855   107.33142888   227.80161096
 H     19  18  17     1.067379969833   107.54134789   113.12651275
 H     20  16  13     1.021861047305   112.19505269   133.14048309
 H     20  16  13     1.078563859955   106.88231988   256.91847862
 C      6   1   2     3.095706704454   139.13895861    24.16991514
 C     31   6   1     1.560288434874   147.11249402   148.81835100
 C     32  31   6     1.560961242312   106.56297951   192.79794368
 C     33  32  31     1.590031446230   104.37753341   336.52951850
 C     34  33  32     1.531437233451   106.53468258    26.16371315
 H     31   6   1     1.077543502602    48.17675816    78.02083859
 H     31   6   1     1.059481005021    60.20797752   222.87964588
 H     32  31   6     1.094623222849   118.47508425    75.45122363
 H     32  31   6     1.100454451579   109.28579017   316.09347771
 H     33  32  31     1.012817851343   114.15329184   219.02190517
 H     33  32  31     1.120267825120   113.33252796    90.44492678
 H     34  33  32     1.027083248817   103.30746276   267.87396674
 H     34  33  32     1.080833012079   116.13485870   147.72863284
 H     35  34  33     1.047282196927   108.46579449   220.72567928
 H     35  34  33     1.139034679016   110.27616219   108.35577776
 C     28  19  18     3.006875454687   120.02805280   114.96432573
 C     46  28  19     1.513472827638   125.27179718   338.84581934
 C     47  46  28     1.507779824775   109.70944324   174.68247820
 C     48  47  46     1.566492898165   108.42199274    24.77481737
 C     49  48  47     1.548483128742   102.80950763   339.61185685
 H     46  28  19     1.111845312982    44.86133049   252.68966172
 H     46  28  19     1.013706071798    68.97456807    74.25126423
 H     47  46  28     1.129468901741   109.36080770    53.52874427
 H     47  46  28     1.100954131651   111.75938231   304.24560059
 H     48  47  46     1.038171469460   108.13418434   272.00284727
 H     48  47  46     1.019117265088   116.11609116   157.39363320
 H     49  48  47     1.074476616777   111.95511216   213.93339404
 H     49  48  47     1.108783116755   122.02267118    95.28897149
 H     50  49  48     1.069626102898   109.33187910   253.56026862
 H     50  49  48     1.133225485065   106.13649014   123.98261141
 C     58  49  48     5.312645292131   161.47646576   204.15657559
 C     61  58  49     1.498632710173    45.71986347    67.67145861
 C     62  61  58     1.478986139218   109.48715136    62.29165145
 C     63  62  61     1.506353212231   108.79543997    19.24069237
 C     61  58  49     1.520098681007    92.12892922   177.15543650
 H     61  58  49     1.051570254429   153.14914769    16.92216382
 H     61  58  49     1.146690891217    75.88054042   286.82890839
 H     62  61  58     1.091146186356   107.92953444   305.34513568
 H     62  61  58     1.068924693325   113.28308314   186.88093939
 H     63  62  61     1.072100741535   112.71562279   261.92632791
 H     63  62  61     1.079166344916   109.57314212   138.35335821
 H     64  63  62     1.066817697641   108.48458846   221.50324083
 H     64  63  62     1.070560600807   107.00033409   100.73701845
 H     65  61  58     1.140570032922   108.09498420    77.27013934
 H     65  61  58     1.102814580970   106.08980220   197.80003494
 C     56  48  47     3.275576285175   148.44812726   335.24979868
 C     76  56  48     1.514397569993    79.09309092   329.24128409
 C     77  76  56     1.558460779102   106.35034753   301.02214626
 C     78  77  76     1.586064311433   108.53129722     2.31864838
 C     76  56  48     1.513175469005    68.73923376   210.55082262
 H     76  56  48     1.094714574672    66.29498855    81.76235195
 H     76  56  48     1.100727032465   164.53664825   114.40647780
 H     77  76  56     1.126099462747   109.40872465   182.95235391
 H     77  76  56     1.101680534456   114.55787373    63.92909109
 H     78  77  76     1.087841900278   103.80000596   245.55528906
 H     78  77  76     1.121695145750   114.30806963   128.36287554
 H     79  78  77     1.090183470797   104.27653396   236.11295498
 H     79  78  77     1.129336088151   114.88028082   117.02405326
 H     80  76  56     1.076893680917   111.83580234   182.20202842
 H     80  76  56     1.115750868250   117.80717115   300.98964066

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.819810812803     0.00000000     0.00000000
 C      2   1   0     2.806609141097   109.42666099     0.00000000
 C      3   2   1     2.920039651982   110.80928901   353.01559859
 C      4   3   2     2.956198560379   105.39213226   357.60384132
 H      1   2   3     2.014930182594   114.93627011   263.00003921
 H      1   2   3     2.090348048578   118.29494639   139.37280395
 H      2   1   3     2.051114700110   111.52694407   237.98946389
 H      2   1   3     2.119612394262   110.85332813   122.35744698
 H      3   2   1     2.108802283687   106.88548525   235.47616793
 H      3   2   1     2.008717547765    98.78087906   116.12168430
 H      4   3   2     2.043527158791   113.98689894   231.81018440
 H      4   3   2     1.976729412730   111.67161604   116.20171255
 H      5   4   3     2.086415123084   109.60056738   254.64971691
 H      5   4   3     2.077495846272   110.96009159   128.37581605
 C     13   4   3    11.602426015049   159.61503082   198.56222676
 C     16  13   4     2.912386179472    20.83524380   195.63298798
 C     17  16  13     2.905327178215   107.01117432   249.86079141
 C     18  17  16     3.020489448327   106.39941808     1.77413075
 C     16  13   4     2.881445089247   119.25984873   119.33168956
 H     16  13   4     2.019974928170    90.25317743     6.80229325
 H     16  13   4     2.026417401209   116.76188083   256.75233253
 H     17  16  13     2.147064887085   110.69478630   129.98772181
 H     17  16  13     2.073624652487   107.53063409    12.34905162
 H     18  17  16     1.984662324410   113.56779373   244.52187315
 H     18  17  16     2.171541192160   113.19007525   133.78583477
 H     19  18  17     2.140735279386   107.33142888   227.80161096
 H     19  18  17     2.017055823817   107.54134789   113.12651275
 H     20  16  13     1.931037526329   112.19505269   133.14048309
 H     20  16  13     2.038190313259   106.88231988   256.91847862
 C      6   1   2     5.850037862362   139.13895861    24.16991514
 C     31   6   1     2.948517831836   147.11249402   148.81835100
 C     32  31   6     2.949789253635   106.56297951   192.79794368
 C     33  32  31     3.004723977697   104.37753341   336.52951850
 C     34  33  32     2.893996962512   106.53468258    26.16371315
 H     31   6   1     2.036262117304    48.17675816    78.02083859
 H     31   6   1     2.002128943581    60.20797752   222.87964588
 H     32  31   6     2.068538111015   118.47508425    75.45122363
 H     32  31   6     2.079557536339   109.28579017   316.09347771
 H     33  32  31     1.913948362586   114.15329184   219.02190517
 H     33  32  31     2.116999386121   113.33252796    90.44492678
 H     34  33  32     1.940906057002   103.30746276   267.87396674
 H     34  33  32     2.042478389331   116.13485870   147.72863284
 H     35  34  33     1.979076537123   108.46579449   220.72567928
 H     35  34  33     2.152463600378   110.27616219   108.35577776
 C     28  19  18     5.682171128169   120.02805280   114.96432573
 C     46  28  19     2.860049155368   125.27179718   338.84581934
 C     47  46  28     2.849290939077   109.70944324   174.68247820
 C     48  47  46     2.960242568264   108.42199274    24.77481737
 C     49  48  47     2.926209036321   102.80950763   339.61185685
 H     46  28  19     2.101083144820    44.86133049   252.68966172
 H     46  28  19     1.915626855991    68.97456807    74.25126423
 H     47  46  28     2.134386901071   109.36080770    53.52874427
 H     47  46  28     2.080501794830   111.75938231   304.24560059
 H     48  47  46     1.961859757329   108.13418434   272.00284727
 H     48  47  46     1.925852529367   116.11609116   157.39363320
 H     49  48  47     2.030466543010   111.95511216   213.93339404
 H     49  48  47     2.095296432582   122.02267118    95.28897149
 H     50  49  48     2.021300400170   109.33187910   253.56026862
 H     50  49  48     2.141485814752   106.13649014   123.98261141
 C     58  49  48    10.039444648793   161.47646576   204.15657559
 C     61  58  49     2.832005397563    45.71986347    67.67145861
 C     62  61  58     2.794878758988   109.48715136    62.29165145
 C     63  62  61     2.846595032070   108.79543997    19.24069237
 C     61  58  49     2.872570203639    92.12892922   177.15543650
 H     61  58  49     1.987179791449   153.14914769    16.92216382
 H     61  58  49     2.166931744662    75.88054042   286.82890839
 H     62  61  58     2.061967464286   107.92953444   305.34513568
 H     62  61  58     2.019974928170   113.28308314   186.88093939
 H     63  62  61     2.025976789475   112.71562279   261.92632791
 H     63  62  61     2.039328844837   109.57314212   138.35335821
 H     64  63  62     2.015993283362   108.48458846   221.50324083
 H     64  63  62     2.023066345291   107.00033409   100.73701845
 H     65  61  58     2.155364998780   108.09498420    77.27013934
 H     65  61  58     2.084017534528   106.08980220   197.80003494
 C     56  48  47     6.189942109748   148.44812726   335.24979868
 C     76  56  48     2.861796665162    79.09309092   329.24128409
 C     77  76  56     2.945064062961   106.35034753   301.02214626
 C     78  77  76     2.997227179394   108.53129722     2.31864838
 C     76  56  48     2.859487228988    68.73923376   210.55082262
 H     76  56  48     2.068710740943    66.29498855    81.76235195
 H     76  56  48     2.080072639563   164.53664825   114.40647780
 H     77  76  56     2.128019584148   109.40872465   182.95235391
 H     77  76  56     2.081874497194   114.55787373    63.92909109
 H     78  77  76     2.055723268530   103.80000596   245.55528906
 H     78  77  76     2.119696631217   114.30806963   128.36287554
 H     79  78  77     2.060148195535   104.27653396   236.11295498
 H     79  78  77     2.134135919759   114.88028082   117.02405326
 H     80  76  56     2.035034132284   111.83580234   182.20202842
 H     80  76  56     2.108463574677   117.80717115   300.98964066

---------------------
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             ...     85422
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    154951
          la=0 lb=0:  29774 shell pairs
          la=1 lb=0:  26891 shell pairs
          la=1 lb=1:   6140 shell pairs
          la=2 lb=0:   9934 shell pairs
          la=2 lb=1:   4457 shell pairs
          la=2 lb=2:    849 shell pairs
          la=3 lb=0:   4507 shell pairs
          la=3 lb=1:   2008 shell pairs
          la=3 lb=2:    706 shell pairs
          la=3 lb=3:    156 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3019.115843130342 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 121.5 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            ....   3019.1158431303 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                        ... 5.731e-05
Time for diagonalization                   ...    0.261 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.228 sec
Total time needed                          ...    0.500 sec

Time for model grid setup =    1.031 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.1 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                  ...    46675
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    94910
Total number of batches                      ...     1529
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1055
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                  ...   204461
Total number of batches                      ...     3232
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2272
UseSFitting                                  ... on

Time for X-Grid setup             =    4.833 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4104780313   0.000000000000 0.03334080  0.00042889  0.2350972 0.7000
  1  -1170.0496476347  -0.639169603416 0.02478464  0.00034414  0.1626765 0.7000
                               ***Turning on DIIS***
  2  -1170.4278295947  -0.378181960016 0.01836772  0.00022999  0.1206798 0.7000
  3  -1174.8153660697  -4.387536474988 0.04687296  0.00050012  0.0889911 0.0000
  4  -1170.9809458933   3.834420176436 0.00548391  0.00008986  0.0081895 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  -1171.22766617  -0.2467202805  0.001033  0.001033  0.002357  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20263855   0.0250276211  0.000358  0.000430  0.003016  0.000040
  7  -1171.20277028  -0.0001317285  0.000157  0.000307  0.000871  0.000014
  8  -1171.20279071  -0.0000204246  0.000053  0.000053  0.000348  0.000004
  9  -1171.20279195  -0.0000012442  0.000010  0.000010  0.000039  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.681039463 Eh
New exchange energy                            =   -177.681000015 Eh
Exchange energy change after final integration =      0.000039448 Eh
Total energy after final integration           =  -1171.202752484 Eh
Final COS-X integration done in                =    44.448 sec

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

Total Energy       :        -1171.20275248 Eh          -31870.04714 eV

Components:
Nuclear Repulsion  :         3019.11584313 Eh           82154.31874 eV
Electronic Energy  :        -4190.31859561 Eh         -114024.36587 eV
One Electron Energy:        -7591.01152538 Eh         -206561.92501 eV
Two Electron Energy:         3400.69292976 Eh           92537.55914 eV
Max COSX asymmetry :            0.00000560 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2342.32863005 Eh          -63738.00240 eV
Kinetic Energy     :         1171.12587757 Eh           31867.95526 eV
Virial Ratio       :            2.00006564


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

  Last Energy change         ...    1.7616e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0038e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2332e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3383e-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     -11.219206      -305.2901 
   1   2.0000     -11.216144      -305.2068 
   2   2.0000     -11.215859      -305.1990 
   3   2.0000     -11.215399      -305.1865 
   4   2.0000     -11.214691      -305.1672 
   5   2.0000     -11.214091      -305.1509 
   6   2.0000     -11.214021      -305.1490 
   7   2.0000     -11.213944      -305.1469 
   8   2.0000     -11.213826      -305.1437 
   9   2.0000     -11.212961      -305.1202 
  10   2.0000     -11.212146      -305.0980 
  11   2.0000     -11.210624      -305.0566 
  12   2.0000     -11.209250      -305.0192 
  13   2.0000     -11.208523      -304.9994 
  14   2.0000     -11.208161      -304.9896 
  15   2.0000     -11.206408      -304.9419 
  16   2.0000     -11.205977      -304.9301 
  17   2.0000     -11.205746      -304.9239 
  18   2.0000     -11.204662      -304.8943 
  19   2.0000     -11.204219      -304.8823 
  20   2.0000     -11.202798      -304.8436 
  21   2.0000     -11.202406      -304.8330 
  22   2.0000     -11.202069      -304.8238 
  23   2.0000     -11.201210      -304.8004 
  24   2.0000     -11.200275      -304.7750 
  25   2.0000     -11.199928      -304.7655 
  26   2.0000     -11.199671      -304.7585 
  27   2.0000     -11.196573      -304.6742 
  28   2.0000     -11.196122      -304.6620 
  29   2.0000     -11.194507      -304.6180 
  30   2.0000      -1.123137       -30.5621 
  31   2.0000      -1.108773       -30.1712 
  32   2.0000      -1.106619       -30.1126 
  33   2.0000      -1.102282       -29.9946 
  34   2.0000      -1.100047       -29.9338 
  35   2.0000      -1.099652       -29.9230 
  36   2.0000      -0.973547       -26.4916 
  37   2.0000      -0.966423       -26.2977 
  38   2.0000      -0.965368       -26.2690 
  39   2.0000      -0.963942       -26.2302 
  40   2.0000      -0.961598       -26.1664 
  41   2.0000      -0.960624       -26.1399 
  42   2.0000      -0.959694       -26.1146 
  43   2.0000      -0.957408       -26.0524 
  44   2.0000      -0.956176       -26.0189 
  45   2.0000      -0.954852       -25.9828 
  46   2.0000      -0.954249       -25.9664 
  47   2.0000      -0.951363       -25.8879 
  48   2.0000      -0.785204       -21.3665 
  49   2.0000      -0.780064       -21.2266 
  50   2.0000      -0.778758       -21.1911 
  51   2.0000      -0.776995       -21.1431 
  52   2.0000      -0.775666       -21.1070 
  53   2.0000      -0.771493       -20.9934 
  54   2.0000      -0.768558       -20.9135 
  55   2.0000      -0.766459       -20.8564 
  56   2.0000      -0.764750       -20.8099 
  57   2.0000      -0.764161       -20.7939 
  58   2.0000      -0.760827       -20.7032 
  59   2.0000      -0.759068       -20.6553 
  60   2.0000      -0.668338       -18.1864 
  61   2.0000      -0.664860       -18.0918 
  62   2.0000      -0.660350       -17.9690 
  63   2.0000      -0.655993       -17.8505 
  64   2.0000      -0.654129       -17.7998 
  65   2.0000      -0.645865       -17.5749 
  66   2.0000      -0.643657       -17.5148 
  67   2.0000      -0.639738       -17.4081 
  68   2.0000      -0.634925       -17.2772 
  69   2.0000      -0.633523       -17.2390 
  70   2.0000      -0.632816       -17.2198 
  71   2.0000      -0.629736       -17.1360 
  72   2.0000      -0.580175       -15.7874 
  73   2.0000      -0.579069       -15.7573 
  74   2.0000      -0.578228       -15.7344 
  75   2.0000      -0.575347       -15.6560 
  76   2.0000      -0.574443       -15.6314 
  77   2.0000      -0.573917       -15.6171 
  78   2.0000      -0.572705       -15.5841 
  79   2.0000      -0.570037       -15.5115 
  80   2.0000      -0.565812       -15.3965 
  81   2.0000      -0.564391       -15.3579 
  82   2.0000      -0.562797       -15.3145 
  83   2.0000      -0.558903       -15.2085 
  84   2.0000      -0.494275       -13.4499 
  85   2.0000      -0.490636       -13.3509 
  86   2.0000      -0.489878       -13.3303 
  87   2.0000      -0.487427       -13.2636 
  88   2.0000      -0.487056       -13.2535 
  89   2.0000      -0.483308       -13.1515 
  90   2.0000      -0.481957       -13.1147 
  91   2.0000      -0.481840       -13.1115 
  92   2.0000      -0.479260       -13.0413 
  93   2.0000      -0.475314       -12.9339 
  94   2.0000      -0.474316       -12.9068 
  95   2.0000      -0.470429       -12.8010 
  96   2.0000      -0.468463       -12.7475 
  97   2.0000      -0.466875       -12.7043 
  98   2.0000      -0.465162       -12.6577 
  99   2.0000      -0.465086       -12.6556 
 100   2.0000      -0.464017       -12.6265 
 101   2.0000      -0.463503       -12.6126 
 102   2.0000      -0.459645       -12.5076 
 103   2.0000      -0.456479       -12.4214 
 104   2.0000      -0.455631       -12.3983 
 105   2.0000      -0.452516       -12.3136 
 106   2.0000      -0.452145       -12.3035 
 107   2.0000      -0.446230       -12.1425 
 108   2.0000      -0.445466       -12.1218 
 109   2.0000      -0.443828       -12.0772 
 110   2.0000      -0.442860       -12.0508 
 111   2.0000      -0.442480       -12.0405 
 112   2.0000      -0.442228       -12.0336 
 113   2.0000      -0.438642       -11.9360 
 114   2.0000      -0.434714       -11.8292 
 115   2.0000      -0.433481       -11.7956 
 116   2.0000      -0.433262       -11.7897 
 117   2.0000      -0.431300       -11.7363 
 118   2.0000      -0.428376       -11.6567 
 119   2.0000      -0.425753       -11.5853 
 120   0.0000       0.107078         2.9137 
 121   0.0000       0.118144         3.2149 
 122   0.0000       0.128525         3.4973 
 123   0.0000       0.135170         3.6782 
 124   0.0000       0.139745         3.8027 
 125   0.0000       0.141809         3.8588 
 126   0.0000       0.148876         4.0511 
 127   0.0000       0.150264         4.0889 
 128   0.0000       0.155674         4.2361 
 129   0.0000       0.157251         4.2790 
 130   0.0000       0.163292         4.4434 
 131   0.0000       0.167823         4.5667 
 132   0.0000       0.168982         4.5982 
 133   0.0000       0.171592         4.6693 
 134   0.0000       0.174666         4.7529 
 135   0.0000       0.179365         4.8808 
 136   0.0000       0.182503         4.9662 
 137   0.0000       0.185492         5.0475 
 138   0.0000       0.187253         5.0954 
 139   0.0000       0.190080         5.1723 
 140   0.0000       0.192021         5.2251 
 141   0.0000       0.192564         5.2399 
 142   0.0000       0.194926         5.3042 
 143   0.0000       0.198346         5.3973 
 144   0.0000       0.199937         5.4406 
 145   0.0000       0.202794         5.5183 
 146   0.0000       0.204730         5.5710 
 147   0.0000       0.205709         5.5976 
 148   0.0000       0.208173         5.6647 
 149   0.0000       0.213597         5.8123 
 150   0.0000       0.220662         6.0045 
 151   0.0000       0.221997         6.0408 
 152   0.0000       0.226407         6.1608 
 153   0.0000       0.227741         6.1972 
 154   0.0000       0.230493         6.2720 
 155   0.0000       0.234580         6.3832 
 156   0.0000       0.242774         6.6062 
 157   0.0000       0.246136         6.6977 
 158   0.0000       0.248892         6.7727 
 159   0.0000       0.252301         6.8655 
 160   0.0000       0.253251         6.8913 
 161   0.0000       0.257723         7.0130 
 162   0.0000       0.261511         7.1161 
 163   0.0000       0.262545         7.1442 
 164   0.0000       0.263009         7.1568 
 165   0.0000       0.268355         7.3023 
 166   0.0000       0.271288         7.3821 
 167   0.0000       0.272400         7.4124 
 168   0.0000       0.275144         7.4871 
 169   0.0000       0.276596         7.5266 
 170   0.0000       0.280462         7.6318 
 171   0.0000       0.281970         7.6728 
 172   0.0000       0.283052         7.7022 
 173   0.0000       0.284425         7.7396 
 174   0.0000       0.288182         7.8418 
 175   0.0000       0.288624         7.8539 
 176   0.0000       0.291833         7.9412 
 177   0.0000       0.293171         7.9776 
 178   0.0000       0.297340         8.0910 
 179   0.0000       0.299582         8.1520 
 180   0.0000       0.301226         8.1968 
 181   0.0000       0.301925         8.2158 
 182   0.0000       0.306925         8.3519 
 183   0.0000       0.308404         8.3921 
 184   0.0000       0.309146         8.4123 
 185   0.0000       0.311915         8.4876 
 186   0.0000       0.314510         8.5583 
 187   0.0000       0.318522         8.6674 
 188   0.0000       0.323416         8.8006 
 189   0.0000       0.327392         8.9088 
 190   0.0000       0.330487         8.9930 
 191   0.0000       0.332733         9.0541 
 192   0.0000       0.336483         9.1562 
 193   0.0000       0.336961         9.1692 
 194   0.0000       0.341254         9.2860 
 195   0.0000       0.342270         9.3136 
 196   0.0000       0.345084         9.3902 
 197   0.0000       0.346078         9.4173 
 198   0.0000       0.352832         9.6010 
 199   0.0000       0.358681         9.7602 
 200   0.0000       0.362612         9.8672 
 201   0.0000       0.364651         9.9227 
 202   0.0000       0.367029         9.9874 
 203   0.0000       0.368615        10.0305 
 204   0.0000       0.369319        10.0497 
 205   0.0000       0.376597        10.2477 
 206   0.0000       0.377082        10.2609 
 207   0.0000       0.378422        10.2974 
 208   0.0000       0.382833        10.4174 
 209   0.0000       0.385618        10.4932 
 210   0.0000       0.387179        10.5357 
 211   0.0000       0.389513        10.5992 
 212   0.0000       0.394465        10.7339 
 213   0.0000       0.395996        10.7756 
 214   0.0000       0.398465        10.8428 
 215   0.0000       0.401072        10.9137 
 216   0.0000       0.407525        11.0893 
 217   0.0000       0.408925        11.1274 
 218   0.0000       0.412756        11.2317 
 219   0.0000       0.415615        11.3095 
 220   0.0000       0.417334        11.3562 
 221   0.0000       0.427203        11.6248 
 222   0.0000       0.428473        11.6593 
 223   0.0000       0.430080        11.7031 
 224   0.0000       0.438908        11.9433 
 225   0.0000       0.442466        12.0401 
 226   0.0000       0.444403        12.0928 
 227   0.0000       0.449190        12.2231 
 228   0.0000       0.452342        12.3089 
 229   0.0000       0.457980        12.4623 
 230   0.0000       0.460238        12.5237 
 231   0.0000       0.462690        12.5904 
 232   0.0000       0.464683        12.6447 
 233   0.0000       0.467982        12.7344 
 234   0.0000       0.470808        12.8113 
 235   0.0000       0.475414        12.9367 
 236   0.0000       0.479439        13.0462 
 237   0.0000       0.482489        13.1292 
 238   0.0000       0.485288        13.2053 
 239   0.0000       0.493458        13.4277 
 240   0.0000       0.496633        13.5141 
 241   0.0000       0.501911        13.6577 
 242   0.0000       0.504221        13.7206 
 243   0.0000       0.504810        13.7366 
 244   0.0000       0.507007        13.7964 
 245   0.0000       0.512280        13.9398 
 246   0.0000       0.516451        14.0533 
 247   0.0000       0.518379        14.1058 
 248   0.0000       0.521628        14.1942 
 249   0.0000       0.523984        14.2583 
 250   0.0000       0.526123        14.3165 
 251   0.0000       0.527872        14.3641 
 252   0.0000       0.531461        14.4618 
 253   0.0000       0.535855        14.5814 
 254   0.0000       0.538078        14.6418 
 255   0.0000       0.541398        14.7322 
 256   0.0000       0.543982        14.8025 
 257   0.0000       0.544584        14.8189 
 258   0.0000       0.548458        14.9243 
 259   0.0000       0.550847        14.9893 
 260   0.0000       0.553362        15.0577 
 261   0.0000       0.556237        15.1360 
 262   0.0000       0.558443        15.1960 
 263   0.0000       0.561557        15.2807 
 264   0.0000       0.563339        15.3292 
 265   0.0000       0.565142        15.3783 
 266   0.0000       0.569097        15.4859 
 267   0.0000       0.571247        15.5444 
 268   0.0000       0.573577        15.6078 
 269   0.0000       0.576998        15.7009 
 270   0.0000       0.577557        15.7161 
 271   0.0000       0.579615        15.7721 
 272   0.0000       0.582440        15.8490 
 273   0.0000       0.585248        15.9254 
 274   0.0000       0.587907        15.9978 
 275   0.0000       0.589405        16.0385 
 276   0.0000       0.590219        16.0607 
 277   0.0000       0.596056        16.2195 
 278   0.0000       0.599304        16.3079 
 279   0.0000       0.600945        16.3526 
 280   0.0000       0.603055        16.4100 
 281   0.0000       0.606847        16.5132 
 282   0.0000       0.607860        16.5407 
 283   0.0000       0.608828        16.5671 
 284   0.0000       0.610692        16.6178 
 285   0.0000       0.611777        16.6473 
 286   0.0000       0.613016        16.6810 
 287   0.0000       0.613507        16.6944 
 288   0.0000       0.616357        16.7719 
 289   0.0000       0.617806        16.8114 
 290   0.0000       0.619468        16.8566 
 291   0.0000       0.621425        16.9098 
 292   0.0000       0.623086        16.9550 
 293   0.0000       0.624482        16.9930 
 294   0.0000       0.627423        17.0730 
 295   0.0000       0.629753        17.1364 
 296   0.0000       0.633485        17.2380 
 297   0.0000       0.634268        17.2593 
 298   0.0000       0.635824        17.3016 
 299   0.0000       0.640128        17.4188 
 300   0.0000       0.644049        17.5255 
 301   0.0000       0.646586        17.5945 
 302   0.0000       0.647860        17.6292 
 303   0.0000       0.651192        17.7198 
 304   0.0000       0.651623        17.7316 
 305   0.0000       0.656664        17.8687 
 306   0.0000       0.660882        17.9835 
 307   0.0000       0.661482        17.9999 
 308   0.0000       0.665240        18.1021 
 309   0.0000       0.671048        18.2601 
 310   0.0000       0.671623        18.2758 
 311   0.0000       0.673112        18.3163 
 312   0.0000       0.676220        18.4009 
 313   0.0000       0.680910        18.5285 
 314   0.0000       0.683408        18.5965 
 315   0.0000       0.684607        18.6291 
 316   0.0000       0.687657        18.7121 
 317   0.0000       0.688464        18.7341 
 318   0.0000       0.690737        18.7959 
 319   0.0000       0.693476        18.8705 
 320   0.0000       0.695033        18.9128 
 321   0.0000       0.696739        18.9592 
 322   0.0000       0.701508        19.0890 
 323   0.0000       0.703031        19.1304 
 324   0.0000       0.704640        19.1742 
 325   0.0000       0.709804        19.3148 
 326   0.0000       0.712786        19.3959 
 327   0.0000       0.715393        19.4668 
 328   0.0000       0.720751        19.6126 
 329   0.0000       0.721421        19.6309 
 330   0.0000       0.724169        19.7056 
 331   0.0000       0.724973        19.7275 
 332   0.0000       0.725870        19.7519 
 333   0.0000       0.726532        19.7699 
 334   0.0000       0.730903        19.8889 
 335   0.0000       0.734551        19.9882 
 336   0.0000       0.737899        20.0793 
 337   0.0000       0.741753        20.1841 
 338   0.0000       0.743513        20.2320 
 339   0.0000       0.744207        20.2509 
 340   0.0000       0.747978        20.3535 
 341   0.0000       0.753441        20.5022 
 342   0.0000       0.760299        20.6888 
 343   0.0000       0.763061        20.7639 
 344   0.0000       0.764523        20.8037 
 345   0.0000       0.771267        20.9872 
 346   0.0000       0.772488        21.0205 
 347   0.0000       0.774438        21.0735 
 348   0.0000       0.777337        21.1524 
 349   0.0000       0.782608        21.2959 
 350   0.0000       0.784009        21.3340 
 351   0.0000       0.788796        21.4642 
 352   0.0000       0.792899        21.5759 
 353   0.0000       0.795116        21.6362 
 354   0.0000       0.801188        21.8014 
 355   0.0000       0.810108        22.0442 
 356   0.0000       0.814348        22.1595 
 357   0.0000       0.816409        22.2156 
 358   0.0000       0.823957        22.4210 
 359   0.0000       0.830605        22.6019 
 360   0.0000       0.835523        22.7357 
 361   0.0000       0.839842        22.8533 
 362   0.0000       0.841558        22.9000 
 363   0.0000       0.843242        22.9458 
 364   0.0000       0.846726        23.0406 
 365   0.0000       0.854103        23.2413 
 366   0.0000       0.855833        23.2884 
 367   0.0000       0.859039        23.3756 
 368   0.0000       0.866050        23.5664 
 369   0.0000       0.869226        23.6528 
 370   0.0000       0.872904        23.7529 
 371   0.0000       0.875915        23.8348 
 372   0.0000       0.876583        23.8530 
 373   0.0000       0.883507        24.0415 
 374   0.0000       0.887084        24.1388 
 375   0.0000       0.894926        24.3522 
 376   0.0000       0.895706        24.3734 
 377   0.0000       0.903868        24.5955 
 378   0.0000       0.907660        24.6987 
 379   0.0000       0.913766        24.8648 
 380   0.0000       0.919051        25.0087 
 381   0.0000       0.933470        25.4010 
 382   0.0000       0.940908        25.6034 
 383   0.0000       0.942085        25.6354 
 384   0.0000       0.951430        25.8897 
 385   0.0000       0.957122        26.0446 
 386   0.0000       0.959452        26.1080 
 387   0.0000       0.965157        26.2632 
 388   0.0000       0.971639        26.4396 
 389   0.0000       0.978752        26.6332 
 390   0.0000       0.985515        26.8172 
 391   0.0000       0.992922        27.0188 
 392   0.0000       0.998311        27.1654 
 393   0.0000       1.011120        27.5140 
 394   0.0000       1.038250        28.2522 
 395   0.0000       1.047545        28.5051 
 396   0.0000       1.053695        28.6725 
 397   0.0000       1.060153        28.8482 
 398   0.0000       1.065347        28.9896 
 399   0.0000       1.065788        29.0016 
 400   0.0000       1.069306        29.0973 
 401   0.0000       1.073580        29.2136 
 402   0.0000       1.075208        29.2579 
 403   0.0000       1.078186        29.3389 
 404   0.0000       1.085723        29.5440 
 405   0.0000       1.090267        29.6677 
 406   0.0000       1.092832        29.7375 
 407   0.0000       1.095422        29.8080 
 408   0.0000       1.101532        29.9742 
 409   0.0000       1.102815        30.0091 
 410   0.0000       1.105530        30.0830 
 411   0.0000       1.113887        30.3104 
 412   0.0000       1.116773        30.3889 
 413   0.0000       1.118217        30.4282 
 414   0.0000       1.123641        30.5758 
 415   0.0000       1.125191        30.6180 
 416   0.0000       1.132760        30.8240 
 417   0.0000       1.136536        30.9267 
 418   0.0000       1.139819        31.0160 
 419   0.0000       1.140992        31.0480 
 420   0.0000       1.144954        31.1558 
 421   0.0000       1.152812        31.3696 
 422   0.0000       1.157456        31.4960 
 423   0.0000       1.160681        31.5837 
 424   0.0000       1.165913        31.7261 
 425   0.0000       1.166626        31.7455 
 426   0.0000       1.170500        31.8509 
 427   0.0000       1.172853        31.9149 
 428   0.0000       1.176211        32.0063 
 429   0.0000       1.177898        32.0522 
 430   0.0000       1.182072        32.1658 
 431   0.0000       1.184690        32.2371 
 432   0.0000       1.188241        32.3337 
 433   0.0000       1.192072        32.4379 
 434   0.0000       1.192581        32.4518 
 435   0.0000       1.198289        32.6071 
 436   0.0000       1.203925        32.7605 
 437   0.0000       1.205957        32.8158 
 438   0.0000       1.209343        32.9079 
 439   0.0000       1.212752        33.0007 
 440   0.0000       1.215225        33.0680 
 441   0.0000       1.221653        33.2429 
 442   0.0000       1.224293        33.3147 
 443   0.0000       1.229218        33.4487 
 444   0.0000       1.230818        33.4923 
 445   0.0000       1.239222        33.7210 
 446   0.0000       1.243701        33.8428 
 447   0.0000       1.251672        34.0597 
 448   0.0000       1.255974        34.1768 
 449   0.0000       1.257627        34.2218 
 450   0.0000       1.263627        34.3850 
 451   0.0000       1.265836        34.4452 
 452   0.0000       1.267658        34.4947 
 453   0.0000       1.272653        34.6306 
 454   0.0000       1.275774        34.7156 
 455   0.0000       1.282098        34.8877 
 456   0.0000       1.284080        34.9416 
 457   0.0000       1.286058        34.9954 
 458   0.0000       1.292950        35.1830 
 459   0.0000       1.293866        35.2079 
 460   0.0000       1.296450        35.2782 
 461   0.0000       1.297868        35.3168 
 462   0.0000       1.305225        35.5170 
 463   0.0000       1.310116        35.6501 
 464   0.0000       1.310492        35.6603 
 465   0.0000       1.316196        35.8155 
 466   0.0000       1.317502        35.8510 
 467   0.0000       1.320201        35.9245 
 468   0.0000       1.324089        36.0303 
 469   0.0000       1.327150        36.1136 
 470   0.0000       1.333487        36.2860 
 471   0.0000       1.336464        36.3670 
 472   0.0000       1.337415        36.3929 
 473   0.0000       1.341361        36.5003 
 474   0.0000       1.345102        36.6021 
 475   0.0000       1.348757        36.7015 
 476   0.0000       1.355145        36.8754 
 477   0.0000       1.360295        37.0155 
 478   0.0000       1.361859        37.0581 
 479   0.0000       1.371304        37.3151 
 480   0.0000       1.371778        37.3280 
 481   0.0000       1.373300        37.3694 
 482   0.0000       1.379243        37.5311 
 483   0.0000       1.386855        37.7382 
 484   0.0000       1.391141        37.8549 
 485   0.0000       1.395673        37.9782 
 486   0.0000       1.399310        38.0772 
 487   0.0000       1.403495        38.1910 
 488   0.0000       1.406957        38.2853 
 489   0.0000       1.412110        38.4255 
 490   0.0000       1.412528        38.4368 
 491   0.0000       1.414691        38.4957 
 492   0.0000       1.417395        38.5693 
 493   0.0000       1.421535        38.6819 
 494   0.0000       1.425498        38.7898 
 495   0.0000       1.429322        38.8938 
 496   0.0000       1.430514        38.9263 
 497   0.0000       1.431778        38.9607 
 498   0.0000       1.434369        39.0312 
 499   0.0000       1.441801        39.2334 
 500   0.0000       1.444042        39.2944 
 501   0.0000       1.446437        39.3595 
 502   0.0000       1.449867        39.4529 
 503   0.0000       1.450643        39.4740 
 504   0.0000       1.456452        39.6321 
 505   0.0000       1.459308        39.7098 
 506   0.0000       1.468048        39.9476 
 507   0.0000       1.470427        40.0123 
 508   0.0000       1.475414        40.1480 
 509   0.0000       1.481816        40.3223 
 510   0.0000       1.486436        40.4480 
 511   0.0000       1.496052        40.7096 
 512   0.0000       1.508722        41.0544 
 513   0.0000       1.515973        41.2517 
 514   0.0000       1.519258        41.3411 
 515   0.0000       1.525400        41.5083 
 516   0.0000       1.530145        41.6374 
 517   0.0000       1.540822        41.9279 
 518   0.0000       1.545042        42.0427 
 519   0.0000       1.556080        42.3431 
 520   0.0000       1.559689        42.4413 
 521   0.0000       1.568649        42.6851 
 522   0.0000       1.573569        42.8190 
 523   0.0000       1.582386        43.0589 
 524   0.0000       1.598196        43.4891 
 525   0.0000       1.603056        43.6214 
 526   0.0000       1.609539        43.7978 
 527   0.0000       1.613957        43.9180 
 528   0.0000       1.616356        43.9833 
 529   0.0000       1.624139        44.1951 
 530   0.0000       1.629050        44.3287 
 531   0.0000       1.637395        44.5558 
 532   0.0000       1.643338        44.7175 
 533   0.0000       1.645160        44.7671 
 534   0.0000       1.656318        45.0707 
 535   0.0000       1.671186        45.4753 
 536   0.0000       1.681415        45.7536 
 537   0.0000       1.686627        45.8954 
 538   0.0000       1.690959        46.0133 
 539   0.0000       1.702575        46.3294 
 540   0.0000       1.736496        47.2525 
 541   0.0000       1.743883        47.4535 
 542   0.0000       1.747136        47.5420 
 543   0.0000       1.763639        47.9911 
 544   0.0000       1.771459        48.2039 
 545   0.0000       1.773821        48.2681 
 546   0.0000       1.797272        48.9063 
 547   0.0000       1.798742        48.9463 
 548   0.0000       1.807840        49.1938 
 549   0.0000       1.810817        49.2748 
 550   0.0000       1.818411        49.4815 
 551   0.0000       1.821239        49.5584 
 552   0.0000       1.824514        49.6476 
 553   0.0000       1.827781        49.7364 
 554   0.0000       1.830475        49.8098 
 555   0.0000       1.833824        49.9009 
 556   0.0000       1.839821        50.0641 
 557   0.0000       1.846796        50.2539 
 558   0.0000       1.854013        50.4502 
 559   0.0000       1.854704        50.4691 
 560   0.0000       1.857653        50.5493 
 561   0.0000       1.865829        50.7718 
 562   0.0000       1.869237        50.8645 
 563   0.0000       1.872830        50.9623 
 564   0.0000       1.887283        51.3556 
 565   0.0000       1.892723        51.5036 
 566   0.0000       1.898706        51.6664 
 567   0.0000       1.906880        51.8888 
 568   0.0000       1.909856        51.9698 
 569   0.0000       1.910964        52.0000 
 570   0.0000       1.914221        52.0886 
 571   0.0000       1.916894        52.1613 
 572   0.0000       1.918960        52.2176 
 573   0.0000       1.922130        52.3038 
 574   0.0000       1.925730        52.4018 
 575   0.0000       1.926515        52.4231 
 576   0.0000       1.931519        52.5593 
 577   0.0000       1.932409        52.5835 
 578   0.0000       1.936420        52.6927 
 579   0.0000       1.939571        52.7784 
 580   0.0000       1.940515        52.8041 
 581   0.0000       1.944736        52.9190 
 582   0.0000       1.946736        52.9734 
 583   0.0000       1.951944        53.1151 
 584   0.0000       1.955036        53.1992 
 585   0.0000       1.959275        53.3146 
 586   0.0000       1.961984        53.3883 
 587   0.0000       1.963634        53.4332 
 588   0.0000       1.965889        53.4946 
 589   0.0000       1.967633        53.5420 
 590   0.0000       1.971426        53.6452 
 591   0.0000       1.974057        53.7168 
 592   0.0000       1.979914        53.8762 
 593   0.0000       1.984894        54.0117 
 594   0.0000       1.989072        54.1254 
 595   0.0000       1.994529        54.2739 
 596   0.0000       1.998857        54.3917 
 597   0.0000       2.002716        54.4967 
 598   0.0000       2.007430        54.6249 
 599   0.0000       2.010115        54.6980 
 600   0.0000       2.018669        54.9308 
 601   0.0000       2.025468        55.1158 
 602   0.0000       2.027693        55.1763 
 603   0.0000       2.033503        55.3344 
 604   0.0000       2.033855        55.3440 
 605   0.0000       2.037042        55.4307 
 606   0.0000       2.050168        55.7879 
 607   0.0000       2.050871        55.8070 
 608   0.0000       2.052042        55.8389 
 609   0.0000       2.055411        55.9306 
 610   0.0000       2.064096        56.1669 
 611   0.0000       2.065314        56.2001 
 612   0.0000       2.070081        56.3298 
 613   0.0000       2.077230        56.5243 
 614   0.0000       2.080203        56.6052 
 615   0.0000       2.080810        56.6217 
 616   0.0000       2.084212        56.7143 
 617   0.0000       2.085746        56.7560 
 618   0.0000       2.092825        56.9487 
 619   0.0000       2.094812        57.0027 
 620   0.0000       2.098833        57.1121 
 621   0.0000       2.100657        57.1618 
 622   0.0000       2.102177        57.2031 
 623   0.0000       2.104433        57.2645 
 624   0.0000       2.107123        57.3377 
 625   0.0000       2.109157        57.3931 
 626   0.0000       2.109642        57.4063 
 627   0.0000       2.114686        57.5435 
 628   0.0000       2.118309        57.6421 
 629   0.0000       2.121376        57.7256 
 630   0.0000       2.123907        57.7944 
 631   0.0000       2.126680        57.8699 
 632   0.0000       2.128387        57.9164 
 633   0.0000       2.133270        58.0492 
 634   0.0000       2.136545        58.1383 
 635   0.0000       2.139888        58.2293 
 636   0.0000       2.143511        58.3279 
 637   0.0000       2.151326        58.5406 
 638   0.0000       2.152483        58.5720 
 639   0.0000       2.160869        58.8002 
 640   0.0000       2.164970        58.9118 
 641   0.0000       2.167783        58.9884 
 642   0.0000       2.171069        59.0778 
 643   0.0000       2.175469        59.1975 
 644   0.0000       2.178476        59.2793 
 645   0.0000       2.182870        59.3989 
 646   0.0000       2.185597        59.4731 
 647   0.0000       2.192479        59.6604 
 648   0.0000       2.197907        59.8081 
 649   0.0000       2.201258        59.8993 
 650   0.0000       2.203245        59.9533 
 651   0.0000       2.210401        60.1481 
 652   0.0000       2.217068        60.3295 
 653   0.0000       2.219725        60.4018 
 654   0.0000       2.220281        60.4169 
 655   0.0000       2.223647        60.5085 
 656   0.0000       2.232209        60.7415 
 657   0.0000       2.236013        60.8450 
 658   0.0000       2.239592        60.9424 
 659   0.0000       2.244139        61.0661 
 660   0.0000       2.244522        61.0766 
 661   0.0000       2.247662        61.1620 
 662   0.0000       2.252897        61.3044 
 663   0.0000       2.256854        61.4121 
 664   0.0000       2.260088        61.5001 
 665   0.0000       2.262255        61.5591 
 666   0.0000       2.265972        61.6602 
 667   0.0000       2.270246        61.7765 
 668   0.0000       2.272744        61.8445 
 669   0.0000       2.273547        61.8663 
 670   0.0000       2.276473        61.9460 
 671   0.0000       2.279563        62.0301 
 672   0.0000       2.284880        62.1747 
 673   0.0000       2.287199        62.2379 
 674   0.0000       2.289686        62.3055 
 675   0.0000       2.291920        62.3663 
 676   0.0000       2.295486        62.4634 
 677   0.0000       2.298326        62.5406 
 678   0.0000       2.301907        62.6381 
 679   0.0000       2.305212        62.7280 
 680   0.0000       2.309291        62.8390 
 681   0.0000       2.315473        63.0072 
 682   0.0000       2.321920        63.1826 
 683   0.0000       2.328584        63.3640 
 684   0.0000       2.330861        63.4260 
 685   0.0000       2.330964        63.4288 
 686   0.0000       2.335979        63.5652 
 687   0.0000       2.341098        63.7045 
 688   0.0000       2.348654        63.9101 
 689   0.0000       2.352553        64.0162 
 690   0.0000       2.355277        64.0903 
 691   0.0000       2.358686        64.1831 
 692   0.0000       2.366972        64.4086 
 693   0.0000       2.367981        64.4360 
 694   0.0000       2.375038        64.6281 
 695   0.0000       2.390614        65.0519 
 696   0.0000       2.405483        65.4565 
 697   0.0000       2.421619        65.8956 
 698   0.0000       2.426880        66.0388 
 699   0.0000       2.437549        66.3291 
 700   0.0000       2.442402        66.4611 
 701   0.0000       2.443614        66.4941 
 702   0.0000       2.445532        66.5463 
 703   0.0000       2.451817        66.7173 
 704   0.0000       2.454349        66.7862 
 705   0.0000       2.471817        67.2616 
 706   0.0000       2.475041        67.3493 
 707   0.0000       2.476434        67.3872 
 708   0.0000       2.496639        67.9370 
 709   0.0000       2.503050        68.1114 
 710   0.0000       2.508465        68.2588 
 711   0.0000       2.515924        68.4618 
 712   0.0000       2.524243        68.6881 
 713   0.0000       2.540536        69.1315 
 714   0.0000       2.541577        69.1598 
 715   0.0000       2.543723        69.2182 
 716   0.0000       2.550178        69.3939 
 717   0.0000       2.555450        69.5373 
 718   0.0000       2.562689        69.7343 
 719   0.0000       2.564609        69.7866 
 720   0.0000       2.571918        69.9854 
 721   0.0000       2.573349        70.0244 
 722   0.0000       2.577672        70.1420 
 723   0.0000       2.582239        70.2663 
 724   0.0000       2.588208        70.4287 
 725   0.0000       2.589711        70.4696 
 726   0.0000       2.596890        70.6650 
 727   0.0000       2.599084        70.7247 
 728   0.0000       2.601733        70.7968 
 729   0.0000       2.606627        70.9299 
 730   0.0000       2.611633        71.0661 
 731   0.0000       2.615591        71.1739 
 732   0.0000       2.623096        71.3781 
 733   0.0000       2.628081        71.5137 
 734   0.0000       2.631754        71.6137 
 735   0.0000       2.636771        71.7502 
 736   0.0000       2.646260        72.0084 
 737   0.0000       2.650557        72.1253 
 738   0.0000       2.654306        72.2273 
 739   0.0000       2.654992        72.2460 
 740   0.0000       2.660596        72.3985 
 741   0.0000       2.668506        72.6137 
 742   0.0000       2.675405        72.8015 
 743   0.0000       2.679350        72.9088 
 744   0.0000       2.689277        73.1789 
 745   0.0000       2.691746        73.2461 
 746   0.0000       2.705702        73.6259 
 747   0.0000       2.707744        73.6815 
 748   0.0000       2.709804        73.7375 
 749   0.0000       2.712469        73.8100 
 750   0.0000       2.723893        74.1209 
 751   0.0000       2.729857        74.2832 
 752   0.0000       2.730652        74.3048 
 753   0.0000       2.740098        74.5619 
 754   0.0000       2.744139        74.6718 
 755   0.0000       2.749366        74.8141 
 756   0.0000       2.750570        74.8468 
 757   0.0000       2.753200        74.9184 
 758   0.0000       2.754966        74.9664 
 759   0.0000       2.765797        75.2612 
 760   0.0000       2.771303        75.4110 
 761   0.0000       2.777270        75.5734 
 762   0.0000       2.779390        75.6311 
 763   0.0000       2.784143        75.7604 
 764   0.0000       2.785166        75.7882 
 765   0.0000       2.788529        75.8797 
 766   0.0000       2.790767        75.9406 
 767   0.0000       2.792515        75.9882 
 768   0.0000       2.794431        76.0403 
 769   0.0000       2.801485        76.2323 
 770   0.0000       2.805822        76.3503 
 771   0.0000       2.811481        76.5043 
 772   0.0000       2.814898        76.5973 
 773   0.0000       2.819607        76.7254 
 774   0.0000       2.823481        76.8308 
 775   0.0000       2.826249        76.9061 
 776   0.0000       2.830521        77.0224 
 777   0.0000       2.840450        77.2926 
 778   0.0000       2.841626        77.3246 
 779   0.0000       2.845070        77.4183 
 780   0.0000       2.847497        77.4843 
 781   0.0000       2.851382        77.5900 
 782   0.0000       2.855029        77.6893 
 783   0.0000       2.858847        77.7932 
 784   0.0000       2.863474        77.9191 
 785   0.0000       2.863746        77.9265 
 786   0.0000       2.868628        78.0593 
 787   0.0000       2.872977        78.1777 
 788   0.0000       2.876629        78.2770 
 789   0.0000       2.878789        78.3358 
 790   0.0000       2.883617        78.4672 
 791   0.0000       2.885544        78.5196 
 792   0.0000       2.893561        78.7378 
 793   0.0000       2.895305        78.7852 
 794   0.0000       2.897396        78.8421 
 795   0.0000       2.900959        78.9391 
 796   0.0000       2.902755        78.9880 
 797   0.0000       2.907017        79.1040 
 798   0.0000       2.910608        79.2017 
 799   0.0000       2.911664        79.2304 
 800   0.0000       2.913816        79.2890 
 801   0.0000       2.920272        79.4647 
 802   0.0000       2.923438        79.5508 
 803   0.0000       2.926567        79.6359 
 804   0.0000       2.933053        79.8124 
 805   0.0000       2.935956        79.8914 
 806   0.0000       2.942401        80.0668 
 807   0.0000       2.947596        80.2082 
 808   0.0000       2.960697        80.5647 
 809   0.0000       2.962589        80.6161 
 810   0.0000       2.969913        80.8154 
 811   0.0000       2.973097        80.9021 
 812   0.0000       2.975477        80.9668 
 813   0.0000       2.980286        81.0977 
 814   0.0000       2.982818        81.1666 
 815   0.0000       2.984146        81.2027 
 816   0.0000       2.991224        81.3953 
 817   0.0000       2.992162        81.4209 
 818   0.0000       2.995952        81.5240 
 819   0.0000       3.000349        81.6436 
 820   0.0000       3.005271        81.7776 
 821   0.0000       3.009531        81.8935 
 822   0.0000       3.010359        81.9160 
 823   0.0000       3.021798        82.2273 
 824   0.0000       3.026197        82.3470 
 825   0.0000       3.029755        82.4438 
 826   0.0000       3.032911        82.5297 
 827   0.0000       3.035785        82.6079 
 828   0.0000       3.038901        82.6927 
 829   0.0000       3.044972        82.8579 
 830   0.0000       3.050365        83.0046 
 831   0.0000       3.058071        83.2143 
 832   0.0000       3.061365        83.3040 
 833   0.0000       3.066133        83.4337 
 834   0.0000       3.072693        83.6122 
 835   0.0000       3.074638        83.6651 
 836   0.0000       3.079564        83.7992 
 837   0.0000       3.082669        83.8837 
 838   0.0000       3.084421        83.9314 
 839   0.0000       3.088779        84.0500 
 840   0.0000       3.091001        84.1104 
 841   0.0000       3.093714        84.1843 
 842   0.0000       3.096572        84.2620 
 843   0.0000       3.101414        84.3938 
 844   0.0000       3.102463        84.4223 
 845   0.0000       3.107997        84.5729 
 846   0.0000       3.112693        84.7007 
 847   0.0000       3.121768        84.9476 
 848   0.0000       3.128609        85.1338 
 849   0.0000       3.130661        85.1896 
 850   0.0000       3.132736        85.2461 
 851   0.0000       3.139777        85.4377 
 852   0.0000       3.142437        85.5101 
 853   0.0000       3.144097        85.5552 
 854   0.0000       3.149105        85.6915 
 855   0.0000       3.157520        85.9205 
 856   0.0000       3.165516        86.1381 
 857   0.0000       3.169282        86.2406 
 858   0.0000       3.170474        86.2730 
 859   0.0000       3.176409        86.4345 
 860   0.0000       3.181283        86.5671 
 861   0.0000       3.187797        86.7444 
 862   0.0000       3.192586        86.8747 
 863   0.0000       3.196451        86.9798 
 864   0.0000       3.199019        87.0497 
 865   0.0000       3.203666        87.1762 
 866   0.0000       3.209837        87.3441 
 867   0.0000       3.215739        87.5047 
 868   0.0000       3.217974        87.5655 
 869   0.0000       3.228001        87.8384 
 870   0.0000       3.231808        87.9420 
 871   0.0000       3.233448        87.9866 
 872   0.0000       3.236577        88.0717 
 873   0.0000       3.239790        88.1592 
 874   0.0000       3.245133        88.3046 
 875   0.0000       3.247338        88.3646 
 876   0.0000       3.252177        88.4962 
 877   0.0000       3.259845        88.7049 
 878   0.0000       3.272913        89.0605 
 879   0.0000       3.278709        89.2182 
 880   0.0000       3.282356        89.3174 
 881   0.0000       3.285386        89.3999 
 882   0.0000       3.288711        89.4904 
 883   0.0000       3.291830        89.5752 
 884   0.0000       3.303292        89.8871 
 885   0.0000       3.307135        89.9917 
 886   0.0000       3.311932        90.1222 
 887   0.0000       3.316115        90.2361 
 888   0.0000       3.322493        90.4096 
 889   0.0000       3.324228        90.4568 
 890   0.0000       3.327149        90.5363 
 891   0.0000       3.331942        90.6668 
 892   0.0000       3.336960        90.8033 
 893   0.0000       3.340293        90.8940 
 894   0.0000       3.342817        90.9627 
 895   0.0000       3.344651        91.0126 
 896   0.0000       3.351435        91.1972 
 897   0.0000       3.352183        91.2175 
 898   0.0000       3.356261        91.3285 
 899   0.0000       3.357542        91.3634 
 900   0.0000       3.361236        91.4639 
 901   0.0000       3.364699        91.5581 
 902   0.0000       3.365075        91.5683 
 903   0.0000       3.371330        91.7386 
 904   0.0000       3.371907        91.7542 
 905   0.0000       3.374631        91.8284 
 906   0.0000       3.375748        91.8588 
 907   0.0000       3.378197        91.9254 
 908   0.0000       3.386498        92.1513 
 909   0.0000       3.389651        92.2371 
 910   0.0000       3.390378        92.2569 
 911   0.0000       3.398081        92.4665 
 912   0.0000       3.403547        92.6152 
 913   0.0000       3.404700        92.6466 
 914   0.0000       3.408930        92.7617 
 915   0.0000       3.412739        92.8653 
 916   0.0000       3.413946        92.8982 
 917   0.0000       3.417825        93.0038 
 918   0.0000       3.421742        93.1103 
 919   0.0000       3.428736        93.3007 
 920   0.0000       3.434383        93.4543 
 921   0.0000       3.437514        93.5395 
 922   0.0000       3.439896        93.6043 
 923   0.0000       3.445086        93.7456 
 924   0.0000       3.447003        93.7977 
 925   0.0000       3.450829        93.9018 
 926   0.0000       3.451294        93.9145 
 927   0.0000       3.453984        93.9877 
 928   0.0000       3.459863        94.1477 
 929   0.0000       3.463794        94.2546 
 930   0.0000       3.468440        94.3810 
 931   0.0000       3.471643        94.4682 
 932   0.0000       3.476163        94.5912 
 933   0.0000       3.477927        94.6392 
 934   0.0000       3.483365        94.7872 
 935   0.0000       3.486532        94.8734 
 936   0.0000       3.499542        95.2274 
 937   0.0000       3.501627        95.2841 
 938   0.0000       3.507006        95.4305 
 939   0.0000       3.510286        95.5197 
 940   0.0000       3.516077        95.6773 
 941   0.0000       3.521889        95.8355 
 942   0.0000       3.529340        96.0382 
 943   0.0000       3.531671        96.1017 
 944   0.0000       3.538568        96.2893 
 945   0.0000       3.540770        96.3492 
 946   0.0000       3.545545        96.4792 
 947   0.0000       3.551393        96.6383 
 948   0.0000       3.556897        96.7881 
 949   0.0000       3.565553        97.0236 
 950   0.0000       3.569165        97.1219 
 951   0.0000       3.571786        97.1932 
 952   0.0000       3.578316        97.3709 
 953   0.0000       3.581709        97.4633 
 954   0.0000       3.586647        97.5976 
 955   0.0000       3.588786        97.6558 
 956   0.0000       3.591555        97.7312 
 957   0.0000       3.592404        97.7543 
 958   0.0000       3.594860        97.8211 
 959   0.0000       3.597721        97.8990 
 960   0.0000       3.599986        97.9606 
 961   0.0000       3.606284        98.1320 
 962   0.0000       3.612008        98.2877 
 963   0.0000       3.616180        98.4013 
 964   0.0000       3.617045        98.4248 
 965   0.0000       3.619235        98.4844 
 966   0.0000       3.622197        98.5650 
 967   0.0000       3.624122        98.6174 
 968   0.0000       3.625183        98.6462 
 969   0.0000       3.627802        98.7175 
 970   0.0000       3.632743        98.8520 
 971   0.0000       3.638669        99.0132 
 972   0.0000       3.639692        99.0411 
 973   0.0000       3.643683        99.1497 
 974   0.0000       3.648383        99.2776 
 975   0.0000       3.649227        99.3005 
 976   0.0000       3.651542        99.3635 
 977   0.0000       3.660380        99.6040 
 978   0.0000       3.661580        99.6367 
 979   0.0000       3.668062        99.8130 
 980   0.0000       3.669568        99.8540 
 981   0.0000       3.671965        99.9192 
 982   0.0000       3.674796        99.9963 
 983   0.0000       3.677930       100.0816 
 984   0.0000       3.680107       100.1408 
 985   0.0000       3.681780       100.1863 
 986   0.0000       3.682745       100.2126 
 987   0.0000       3.685863       100.2974 
 988   0.0000       3.688448       100.3678 
 989   0.0000       3.690799       100.4317 
 990   0.0000       3.698012       100.6280 
 991   0.0000       3.699786       100.6763 
 992   0.0000       3.706933       100.8708 
 993   0.0000       3.710510       100.9681 
 994   0.0000       3.717993       101.1717 
 995   0.0000       3.722052       101.2822 
 996   0.0000       3.725506       101.3762 
 997   0.0000       3.729524       101.4855 
 998   0.0000       3.736741       101.6819 
 999   0.0000       3.746057       101.9354 
 1000   0.0000       3.747574       101.9767 
 1001   0.0000       3.750835       102.0654 
 1002   0.0000       3.753080       102.1265 
 1003   0.0000       3.758182       102.2653 
 1004   0.0000       3.763504       102.4102 
 1005   0.0000       3.766361       102.4879 
 1006   0.0000       3.769010       102.5600 
 1007   0.0000       3.773087       102.6709 
 1008   0.0000       3.777399       102.7882 
 1009   0.0000       3.781772       102.9072 
 1010   0.0000       3.786828       103.0448 
 1011   0.0000       3.791603       103.1748 
 1012   0.0000       3.793628       103.2299 
 1013   0.0000       3.798335       103.3579 
 1014   0.0000       3.803410       103.4960 
 1015   0.0000       3.804972       103.5386 
 1016   0.0000       3.809218       103.6541 
 1017   0.0000       3.810685       103.6940 
 1018   0.0000       3.812633       103.7470 
 1019   0.0000       3.820438       103.9594 
 1020   0.0000       3.821715       103.9942 
 1021   0.0000       3.823785       104.0505 
 1022   0.0000       3.829836       104.2151 
 1023   0.0000       3.831356       104.2565 
 1024   0.0000       3.839646       104.4821 
 1025   0.0000       3.843234       104.5797 
 1026   0.0000       3.845811       104.6498 
 1027   0.0000       3.849862       104.7601 
 1028   0.0000       3.852824       104.8407 
 1029   0.0000       3.855535       104.9144 
 1030   0.0000       3.860525       105.0502 
 1031   0.0000       3.861954       105.0891 
 1032   0.0000       3.863126       105.1210 
 1033   0.0000       3.873383       105.4001 
 1034   0.0000       3.880377       105.5904 
 1035   0.0000       3.882641       105.6520 
 1036   0.0000       3.883910       105.6866 
 1037   0.0000       3.887112       105.7737 
 1038   0.0000       3.896831       106.0382 
 1039   0.0000       3.900175       106.1292 
 1040   0.0000       3.901919       106.1766 
 1041   0.0000       3.909879       106.3932 
 1042   0.0000       3.913741       106.4983 
 1043   0.0000       3.919962       106.6676 
 1044   0.0000       3.922217       106.7289 
 1045   0.0000       3.928325       106.8952 
 1046   0.0000       3.954648       107.6114 
 1047   0.0000       3.955476       107.6340 
 1048   0.0000       3.974050       108.1394 
 1049   0.0000       3.983104       108.3858 
 1050   0.0000       3.987141       108.4956 
 1051   0.0000       3.990624       108.5904 
 1052   0.0000       3.999716       108.8378 
 1053   0.0000       4.008333       109.0723 
 1054   0.0000       4.013100       109.2020 
 1055   0.0000       4.020984       109.4165 
 1056   0.0000       4.028045       109.6087 
 1057   0.0000       4.031247       109.6958 
 1058   0.0000       4.035134       109.8016 
 1059   0.0000       4.037649       109.8700 
 1060   0.0000       4.042686       110.0071 
 1061   0.0000       4.044604       110.0593 
 1062   0.0000       4.045445       110.0821 
 1063   0.0000       4.050630       110.2232 
 1064   0.0000       4.054352       110.3245 
 1065   0.0000       4.066543       110.6563 
 1066   0.0000       4.081914       111.0745 
 1067   0.0000       4.089238       111.2738 
 1068   0.0000       4.100749       111.5870 
 1069   0.0000       4.104630       111.6927 
 1070   0.0000       4.107041       111.7583 
 1071   0.0000       4.115797       111.9965 
 1072   0.0000       4.124881       112.2437 
 1073   0.0000       4.127545       112.3162 
 1074   0.0000       4.134192       112.4971 
 1075   0.0000       4.137234       112.5799 
 1076   0.0000       4.149686       112.9187 
 1077   0.0000       4.157152       113.1219 
 1078   0.0000       4.163760       113.3017 
 1079   0.0000       4.170037       113.4725 
 1080   0.0000       4.172692       113.5447 
 1081   0.0000       4.176563       113.6501 
 1082   0.0000       4.186648       113.9245 
 1083   0.0000       4.187882       113.9581 
 1084   0.0000       4.189682       114.0070 
 1085   0.0000       4.194348       114.1340 
 1086   0.0000       4.196788       114.2004 
 1087   0.0000       4.203802       114.3913 
 1088   0.0000       4.205012       114.4242 
 1089   0.0000       4.214468       114.6815 
 1090   0.0000       4.218762       114.7984 
 1091   0.0000       4.225136       114.9718 
 1092   0.0000       4.230609       115.1207 
 1093   0.0000       4.234432       115.2247 
 1094   0.0000       4.239317       115.3577 
 1095   0.0000       4.244370       115.4952 
 1096   0.0000       4.247047       115.5680 
 1097   0.0000       4.257444       115.8509 
 1098   0.0000       4.260480       115.9336 
 1099   0.0000       4.261580       115.9635 
 1100   0.0000       4.268231       116.1445 
 1101   0.0000       4.271495       116.2333 
 1102   0.0000       4.274012       116.3018 
 1103   0.0000       4.279397       116.4483 
 1104   0.0000       4.282296       116.5272 
 1105   0.0000       4.286870       116.6517 
 1106   0.0000       4.290368       116.7469 
 1107   0.0000       4.297551       116.9423 
 1108   0.0000       4.300470       117.0217 
 1109   0.0000       4.303603       117.1070 
 1110   0.0000       4.306220       117.1782 
 1111   0.0000       4.312705       117.3547 
 1112   0.0000       4.315495       117.4306 
 1113   0.0000       4.319506       117.5397 
 1114   0.0000       4.324512       117.6759 
 1115   0.0000       4.327673       117.7620 
 1116   0.0000       4.328742       117.7911 
 1117   0.0000       4.342306       118.1601 
 1118   0.0000       4.345368       118.2435 
 1119   0.0000       4.348618       118.3319 
 1120   0.0000       4.352021       118.4245 
 1121   0.0000       4.356388       118.5433 
 1122   0.0000       4.362220       118.7020 
 1123   0.0000       4.366835       118.8276 
 1124   0.0000       4.372835       118.9909 
 1125   0.0000       4.379355       119.1683 
 1126   0.0000       4.381928       119.2383 
 1127   0.0000       4.384570       119.3102 
 1128   0.0000       4.394247       119.5735 
 1129   0.0000       4.398462       119.6882 
 1130   0.0000       4.411478       120.0424 
 1131   0.0000       4.421622       120.3185 
 1132   0.0000       4.421888       120.3257 
 1133   0.0000       4.432836       120.6236 
 1134   0.0000       4.445519       120.9687 
 1135   0.0000       4.451188       121.1230 
 1136   0.0000       4.456804       121.2758 
 1137   0.0000       4.458711       121.3277 
 1138   0.0000       4.468247       121.5872 
 1139   0.0000       4.471660       121.6800 
 1140   0.0000       4.477301       121.8335 
 1141   0.0000       4.487802       122.1193 
 1142   0.0000       4.491682       122.2249 
 1143   0.0000       4.498557       122.4120 
 1144   0.0000       4.500430       122.4629 
 1145   0.0000       4.516333       122.8957 
 1146   0.0000       4.517107       122.9167 
 1147   0.0000       4.521042       123.0238 
 1148   0.0000       4.527788       123.2074 
 1149   0.0000       4.537255       123.4650 
 1150   0.0000       4.558851       124.0526 
 1151   0.0000       4.563916       124.1905 
 1152   0.0000       4.569791       124.3503 
 1153   0.0000       4.574795       124.4865 
 1154   0.0000       4.575681       124.5106 
 1155   0.0000       4.583515       124.7238 
 1156   0.0000       4.588089       124.8483 
 1157   0.0000       4.590170       124.9049 
 1158   0.0000       4.596085       125.0658 
 1159   0.0000       4.603979       125.2806 
 1160   0.0000       4.605591       125.3245 
 1161   0.0000       4.607826       125.3853 
 1162   0.0000       4.621101       125.7466 
 1163   0.0000       4.623729       125.8181 
 1164   0.0000       4.624529       125.8398 
 1165   0.0000       4.628339       125.9435 
 1166   0.0000       4.631418       126.0273 
 1167   0.0000       4.634581       126.1134 
 1168   0.0000       4.638592       126.2225 
 1169   0.0000       4.649065       126.5075 
 1170   0.0000       4.659764       126.7986 
 1171   0.0000       4.661160       126.8366 
 1172   0.0000       4.684079       127.4603 
 1173   0.0000       4.693778       127.7242 
 1174   0.0000       4.696132       127.7883 
 1175   0.0000       4.700413       127.9048 
 1176   0.0000       4.706905       128.0814 
 1177   0.0000       4.713500       128.2608 
 1178   0.0000       4.718851       128.4065 
 1179   0.0000       4.723962       128.5455 
 1180   0.0000       4.726341       128.6103 
 1181   0.0000       4.729019       128.6831 
 1182   0.0000       4.736213       128.8789 
 1183   0.0000       4.751403       129.2922 
 1184   0.0000       4.772503       129.8664 
 1185   0.0000       4.775569       129.9498 
 1186   0.0000       4.784371       130.1893 
 1187   0.0000       4.789614       130.3320 
 1188   0.0000       4.793889       130.4484 
 1189   0.0000       4.805560       130.7659 
 1190   0.0000       4.809692       130.8784 
 1191   0.0000       4.824839       131.2906 
 1192   0.0000       4.837825       131.6439 
 1193   0.0000       4.838799       131.6704 
 1194   0.0000       4.841543       131.7451 
 1195   0.0000       4.869250       132.4990 
 1196   0.0000       4.875276       132.6630 
 1197   0.0000       4.882213       132.8518 
 1198   0.0000       4.884377       132.9107 
 1199   0.0000       4.890539       133.0783 
 1200   0.0000       4.892704       133.1372 
 1201   0.0000       4.903450       133.4296 
 1202   0.0000       4.904434       133.4564 
 1203   0.0000       4.915078       133.7461 
 1204   0.0000       4.951107       134.7265 
 1205   0.0000       4.977745       135.4513 
 1206   0.0000       4.985296       135.6568 
 1207   0.0000       4.999961       136.0559 
 1208   0.0000       5.009170       136.3064 
 1209   0.0000       5.016722       136.5119 
 1210   0.0000       5.029300       136.8542 
 1211   0.0000       5.043946       137.2527 
 1212   0.0000       5.077292       138.1601 
 1213   0.0000       5.085920       138.3949 
 1214   0.0000       5.121329       139.3584 
 1215   0.0000       5.126836       139.5083 
 1216   0.0000       5.135594       139.7466 
 1217   0.0000       5.150625       140.1556 
 1218   0.0000       5.156887       140.3260 
 1219   0.0000       5.180206       140.9606 
 1220   0.0000       5.183401       141.0475 
 1221   0.0000       5.185333       141.1001 
 1222   0.0000       5.197295       141.4256 
 1223   0.0000       5.206850       141.6856 
 1224   0.0000       5.216334       141.9437 
 1225   0.0000       5.221016       142.0711 
 1226   0.0000       5.222687       142.1165 
 1227   0.0000       5.230805       142.3374 
 1228   0.0000       5.243104       142.6721 
 1229   0.0000       5.247757       142.7987 
 1230   0.0000       5.253433       142.9532 
 1231   0.0000       5.256257       143.0300 
 1232   0.0000       5.259070       143.1066 
 1233   0.0000       5.261721       143.1787 
 1234   0.0000       5.273118       143.4888 
 1235   0.0000       5.275123       143.5434 
 1236   0.0000       5.280780       143.6973 
 1237   0.0000       5.292084       144.0049 
 1238   0.0000       5.297604       144.1551 
 1239   0.0000       5.301432       144.2593 
 1240   0.0000       5.309165       144.4697 
 1241   0.0000       5.343111       145.3934 
 1242   0.0000       5.351039       145.6092 
 1243   0.0000       5.359940       145.8514 
 1244   0.0000       5.361832       145.9029 
 1245   0.0000       5.366550       146.0313 
 1246   0.0000       5.384331       146.5151 
 1247   0.0000       5.391303       146.7048 
 1248   0.0000       5.400980       146.9681 
 1249   0.0000       5.401418       146.9801 
 1250   0.0000       5.406001       147.1048 
 1251   0.0000       5.409123       147.1897 
 1252   0.0000       5.428837       147.7262 
 1253   0.0000       5.433120       147.8427 
 1254   0.0000       5.437214       147.9541 
 1255   0.0000       5.444321       148.1475 
 1256   0.0000       5.455146       148.4421 
 1257   0.0000       5.470030       148.8471 
 1258   0.0000       5.489448       149.3755 
 1259   0.0000       5.491806       149.4396 
 1260   0.0000      23.288623       633.7156 
 1261   0.0000      23.292083       633.8098 
 1262   0.0000      23.320108       634.5724 
 1263   0.0000      23.354745       635.5149 
 1264   0.0000      23.398089       636.6944 
 1265   0.0000      23.453877       638.2125 
 1266   0.0000      23.565106       641.2391 
 1267   0.0000      23.573913       641.4788 
 1268   0.0000      23.580439       641.6564 
 1269   0.0000      23.602654       642.2609 
 1270   0.0000      23.608585       642.4223 
 1271   0.0000      23.619600       642.7220 
 1272   0.0000      23.637952       643.2214 
 1273   0.0000      23.646570       643.4559 
 1274   0.0000      23.661069       643.8504 
 1275   0.0000      23.669911       644.0910 
 1276   0.0000      23.672250       644.1547 
 1277   0.0000      23.675544       644.2443 
 1278   0.0000      23.681096       644.3954 
 1279   0.0000      23.685018       644.5021 
 1280   0.0000      23.699622       644.8995 
 1281   0.0000      23.735050       645.8635 
 1282   0.0000      23.738776       645.9649 
 1283   0.0000      23.749927       646.2684 
 1284   0.0000      23.756115       646.4368 
 1285   0.0000      23.777056       647.0066 
 1286   0.0000      23.783608       647.1849 
 1287   0.0000      23.796620       647.5390 
 1288   0.0000      23.839949       648.7180 
 1289   0.0000      23.906744       650.5356 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.177857
   1 C :   -0.157876
   2 C :   -0.133924
   3 C :   -0.182827
   4 C :   -0.169886
   5 H :    0.075192
   6 H :    0.093275
   7 H :    0.080627
   8 H :    0.078827
   9 H :    0.077789
  10 H :    0.074972
  11 H :    0.091799
  12 H :    0.081283
  13 H :    0.083419
  14 H :    0.085233
  15 C :   -0.155137
  16 C :   -0.143173
  17 C :   -0.208570
  18 C :   -0.165783
  19 C :   -0.123599
  20 H :    0.079080
  21 H :    0.072717
  22 H :    0.081378
  23 H :    0.081462
  24 H :    0.080498
  25 H :    0.081056
  26 H :    0.081807
  27 H :    0.079681
  28 H :    0.081871
  29 H :    0.078959
  30 C :   -0.159682
  31 C :   -0.190610
  32 C :   -0.190048
  33 C :   -0.127542
  34 C :   -0.176815
  35 H :    0.090247
  36 H :    0.088312
  37 H :    0.094128
  38 H :    0.096430
  39 H :    0.059903
  40 H :    0.085213
  41 H :    0.078786
  42 H :    0.092527
  43 H :    0.081589
  44 H :    0.075644
  45 C :   -0.194095
  46 C :   -0.179502
  47 C :   -0.093444
  48 C :   -0.225632
  49 C :   -0.103174
  50 H :    0.088942
  51 H :    0.084045
  52 H :    0.074954
  53 H :    0.071003
  54 H :    0.077334
  55 H :    0.075164
  56 H :    0.091439
  57 H :    0.072529
  58 H :    0.084492
  59 H :    0.073976
  60 C :   -0.170854
  61 C :   -0.150582
  62 C :   -0.108553
  63 C :   -0.154221
  64 C :   -0.162022
  65 H :    0.084595
  66 H :    0.073855
  67 H :    0.071429
  68 H :    0.083738
  69 H :    0.057364
  70 H :    0.057127
  71 H :    0.081488
  72 H :    0.073093
  73 H :    0.076791
  74 H :    0.086257
  75 C :   -0.133758
  76 C :   -0.205278
  77 C :   -0.187299
  78 C :   -0.156284
  79 C :   -0.190932
  80 H :    0.084293
  81 H :    0.090656
  82 H :    0.085456
  83 H :    0.088206
  84 H :    0.085740
  85 H :    0.076833
  86 H :    0.086292
  87 H :    0.097675
  88 H :    0.091643
  89 H :    0.088848
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238248
   1 C :   -0.272076
   2 C :   -0.244234
   3 C :   -0.233975
   4 C :   -0.217517
   5 H :    0.116196
   6 H :    0.119025
   7 H :    0.123125
   8 H :    0.128245
   9 H :    0.131377
  10 H :    0.124290
  11 H :    0.117004
  12 H :    0.111207
  13 H :    0.117984
  14 H :    0.116319
  15 C :   -0.242490
  16 C :   -0.243220
  17 C :   -0.243926
  18 C :   -0.223242
  19 C :   -0.226923
  20 H :    0.117363
  21 H :    0.120349
  22 H :    0.125999
  23 H :    0.120586
  24 H :    0.109006
  25 H :    0.123552
  26 H :    0.123097
  27 H :    0.113271
  28 H :    0.107735
  29 H :    0.122947
  30 C :   -0.234440
  31 C :   -0.235180
  32 C :   -0.226968
  33 C :   -0.225406
  34 C :   -0.242591
  35 H :    0.116505
  36 H :    0.118209
  37 H :    0.120408
  38 H :    0.118611
  39 H :    0.095228
  40 H :    0.123764
  41 H :    0.108064
  42 H :    0.118014
  43 H :    0.113491
  44 H :    0.125080
  45 C :   -0.225170
  46 C :   -0.257436
  47 C :   -0.231708
  48 C :   -0.240419
  49 C :   -0.219877
  50 H :    0.126290
  51 H :    0.105142
  52 H :    0.125699
  53 H :    0.118940
  54 H :    0.122626
  55 H :    0.107879
  56 H :    0.112460
  57 H :    0.117776
  58 H :    0.116201
  59 H :    0.127516
  60 C :   -0.249320
  61 C :   -0.255401
  62 C :   -0.260995
  63 C :   -0.232182
  64 C :   -0.232469
  65 H :    0.112627
  66 H :    0.128434
  67 H :    0.130380
  68 H :    0.122047
  69 H :    0.122912
  70 H :    0.124729
  71 H :    0.115536
  72 H :    0.120405
  73 H :    0.129375
  74 H :    0.122890
  75 C :   -0.258524
  76 C :   -0.245926
  77 C :   -0.239890
  78 C :   -0.229495
  79 C :   -0.242186
  80 H :    0.127180
  81 H :    0.123958
  82 H :    0.125493
  83 H :    0.119403
  84 H :    0.120572
  85 H :    0.117373
  86 H :    0.116831
  87 H :    0.122560
  88 H :    0.117876
  89 H :    0.124272

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776725  s :     2.776725
      pz      :     1.014338  p :     3.029434
      px      :     1.000495
      py      :     1.014602
      dz2     :     0.075610  d :     0.392685
      dxz     :     0.076303
      dyz     :     0.103037
      dx2y2   :     0.081883
      dxy     :     0.055852
      f0      :     0.007364  f :     0.039403
      f+1     :     0.005460
      f-1     :     0.004650
      f+2     :     0.007243
      f-2     :     0.005784
      f+3     :     0.004123
      f-3     :     0.004778
  1 C s       :     2.755209  s :     2.755209
      pz      :     1.005938  p :     3.020089
      px      :     1.021377
      py      :     0.992774
      dz2     :     0.096519  d :     0.448890
      dxz     :     0.107768
      dyz     :     0.056698
      dx2y2   :     0.114840
      dxy     :     0.073065
      f0      :     0.005539  f :     0.047887
      f+1     :     0.008057
      f-1     :     0.006063
      f+2     :     0.005313
      f-2     :     0.008831
      f+3     :     0.005786
      f-3     :     0.008298
  2 C s       :     2.762089  s :     2.762089
      pz      :     0.996851  p :     3.024309
      px      :     1.025882
      py      :     1.001576
      dz2     :     0.080425  d :     0.413084
      dxz     :     0.084178
      dyz     :     0.083310
      dx2y2   :     0.064092
      dxy     :     0.101078
      f0      :     0.005461  f :     0.044753
      f+1     :     0.007319
      f-1     :     0.005479
      f+2     :     0.007679
      f-2     :     0.005013
      f+3     :     0.009354
      f-3     :     0.004448
  3 C s       :     2.770454  s :     2.770454
      pz      :     1.016843  p :     3.040819
      px      :     1.001320
      py      :     1.022656
      dz2     :     0.079962  d :     0.383582
      dxz     :     0.095786
      dyz     :     0.057647
      dx2y2   :     0.069082
      dxy     :     0.081106
      f0      :     0.005189  f :     0.039119
      f+1     :     0.007760
      f-1     :     0.004836
      f+2     :     0.004813
      f-2     :     0.005922
      f+3     :     0.005867
      f-3     :     0.004734
  4 C s       :     2.800733  s :     2.800733
      pz      :     1.006482  p :     3.019981
      px      :     0.999890
      py      :     1.013609
      dz2     :     0.094104  d :     0.361366
      dxz     :     0.065605
      dyz     :     0.036004
      dx2y2   :     0.083365
      dxy     :     0.082288
      f0      :     0.003693  f :     0.035437
      f+1     :     0.004128
      f-1     :     0.004322
      f+2     :     0.007119
      f-2     :     0.005264
      f+3     :     0.005729
      f-3     :     0.005181
  5 H s       :     0.819633  s :     0.819633
      pz      :     0.024314  p :     0.064172
      px      :     0.014470
      py      :     0.025388
  6 H s       :     0.824161  s :     0.824161
      pz      :     0.012222  p :     0.056814
      px      :     0.029978
      py      :     0.014613
  7 H s       :     0.818612  s :     0.818612
      pz      :     0.027696  p :     0.058263
      px      :     0.014501
      py      :     0.016065
  8 H s       :     0.819226  s :     0.819226
      pz      :     0.011154  p :     0.052530
      px      :     0.010376
      py      :     0.030999
  9 H s       :     0.814831  s :     0.814831
      pz      :     0.023473  p :     0.053793
      px      :     0.012817
      py      :     0.017503
 10 H s       :     0.811121  s :     0.811121
      pz      :     0.013091  p :     0.064589
      px      :     0.020302
      py      :     0.031196
 11 H s       :     0.822461  s :     0.822461
      pz      :     0.013259  p :     0.060535
      px      :     0.016711
      py      :     0.030565
 12 H s       :     0.821965  s :     0.821965
      pz      :     0.026338  p :     0.066828
      px      :     0.021115
      py      :     0.019374
 13 H s       :     0.824213  s :     0.824213
      pz      :     0.012884  p :     0.057803
      px      :     0.015059
      py      :     0.029860
 14 H s       :     0.825365  s :     0.825365
      pz      :     0.033036  p :     0.058316
      px      :     0.012023
      py      :     0.013257
 15 C s       :     2.765274  s :     2.765274
      pz      :     1.001935  p :     3.026272
      px      :     1.021140
      py      :     1.003198
      dz2     :     0.100240  d :     0.408713
      dxz     :     0.068266
      dyz     :     0.104664
      dx2y2   :     0.047677
      dxy     :     0.087866
      f0      :     0.006397  f :     0.042231
      f+1     :     0.006473
      f-1     :     0.009852
      f+2     :     0.004467
      f-2     :     0.006167
      f+3     :     0.003666
      f-3     :     0.005209
 16 C s       :     2.783838  s :     2.783838
      pz      :     1.005086  p :     3.022336
      px      :     1.011991
      py      :     1.005260
      dz2     :     0.092533  d :     0.396590
      dxz     :     0.075029
      dyz     :     0.090393
      dx2y2   :     0.051174
      dxy     :     0.087461
      f0      :     0.006707  f :     0.040455
      f+1     :     0.006120
      f-1     :     0.009602
      f+2     :     0.004846
      f-2     :     0.004393
      f+3     :     0.004011
      f-3     :     0.004776
 17 C s       :     2.788181  s :     2.788181
      pz      :     0.986509  p :     3.037926
      px      :     1.039776
      py      :     1.011641
      dz2     :     0.057281  d :     0.380624
      dxz     :     0.097569
      dyz     :     0.097239
      dx2y2   :     0.065164
      dxy     :     0.063371
      f0      :     0.006763  f :     0.037196
      f+1     :     0.002761
      f-1     :     0.007767
      f+2     :     0.005375
      f-2     :     0.005087
      f+3     :     0.004938
      f-3     :     0.004505
 18 C s       :     2.794631  s :     2.794631
      pz      :     0.991413  p :     3.024585
      px      :     1.036733
      py      :     0.996439
      dz2     :     0.107367  d :     0.368222
      dxz     :     0.051943
      dyz     :     0.086748
      dx2y2   :     0.051101
      dxy     :     0.071064
      f0      :     0.005453  f :     0.035804
      f+1     :     0.007296
      f-1     :     0.006468
      f+2     :     0.006420
      f-2     :     0.004363
      f+3     :     0.003326
      f-3     :     0.002479
 19 C s       :     2.764079  s :     2.764079
      pz      :     1.000600  p :     3.037128
      px      :     1.028371
      py      :     1.008156
      dz2     :     0.056102  d :     0.384664
      dxz     :     0.093402
      dyz     :     0.092513
      dx2y2   :     0.077943
      dxy     :     0.064705
      f0      :     0.007052  f :     0.041052
      f+1     :     0.002216
      f-1     :     0.009708
      f+2     :     0.006493
      f-2     :     0.004331
      f+3     :     0.006503
      f-3     :     0.004749
 20 H s       :     0.820981  s :     0.820981
      pz      :     0.016356  p :     0.061656
      px      :     0.024556
      py      :     0.020743
 21 H s       :     0.818225  s :     0.818225
      pz      :     0.014829  p :     0.061426
      px      :     0.029943
      py      :     0.016654
 22 H s       :     0.822403  s :     0.822403
      pz      :     0.013088  p :     0.051598
      px      :     0.026410
      py      :     0.012101
 23 H s       :     0.821703  s :     0.821703
      pz      :     0.013638  p :     0.057711
      px      :     0.023785
      py      :     0.020287
 24 H s       :     0.823772  s :     0.823772
      pz      :     0.020799  p :     0.067222
      px      :     0.028455
      py      :     0.017968
 25 H s       :     0.825050  s :     0.825050
      pz      :     0.020081  p :     0.051397
      px      :     0.021835
      py      :     0.009481
 26 H s       :     0.823839  s :     0.823839
      pz      :     0.010343  p :     0.053063
      px      :     0.017849
      py      :     0.024871
 27 H s       :     0.822508  s :     0.822508
      pz      :     0.013948  p :     0.064222
      px      :     0.034298
      py      :     0.015975
 28 H s       :     0.821845  s :     0.821845
      pz      :     0.019503  p :     0.070420
      px      :     0.032293
      py      :     0.018624
 29 H s       :     0.816963  s :     0.816963
      pz      :     0.021153  p :     0.060090
      px      :     0.025670
      py      :     0.013267
 30 C s       :     2.766537  s :     2.766537
      pz      :     1.004605  p :     3.038546
      px      :     1.025178
      py      :     1.008764
      dz2     :     0.103848  d :     0.390001
      dxz     :     0.068725
      dyz     :     0.081205
      dx2y2   :     0.105336
      dxy     :     0.030886
      f0      :     0.007787  f :     0.039356
      f+1     :     0.005468
      f-1     :     0.006374
      f+2     :     0.005027
      f-2     :     0.007410
      f+3     :     0.004219
      f-3     :     0.003070
 31 C s       :     2.780545  s :     2.780545
      pz      :     1.004178  p :     3.034392
      px      :     1.020893
      py      :     1.009321
      dz2     :     0.078049  d :     0.382464
      dxz     :     0.056432
      dyz     :     0.100608
      dx2y2   :     0.053839
      dxy     :     0.093536
      f0      :     0.005363  f :     0.037779
      f+1     :     0.004808
      f-1     :     0.006609
      f+2     :     0.005241
      f-2     :     0.005664
      f+3     :     0.005326
      f-3     :     0.004767
 32 C s       :     2.778042  s :     2.778042
      pz      :     0.999356  p :     3.037502
      px      :     1.011622
      py      :     1.026524
      dz2     :     0.091169  d :     0.374242
      dxz     :     0.070171
      dyz     :     0.070129
      dx2y2   :     0.086700
      dxy     :     0.056073
      f0      :     0.006582  f :     0.037182
      f+1     :     0.007069
      f-1     :     0.006988
      f+2     :     0.003574
      f-2     :     0.003939
      f+3     :     0.003817
      f-3     :     0.005212
 33 C s       :     2.767815  s :     2.767815
      pz      :     0.988928  p :     3.032224
      px      :     1.023468
      py      :     1.019828
      dz2     :     0.090522  d :     0.386236
      dxz     :     0.077660
      dyz     :     0.077562
      dx2y2   :     0.069170
      dxy     :     0.071322
      f0      :     0.006419  f :     0.039131
      f+1     :     0.005677
      f-1     :     0.008474
      f+2     :     0.004970
      f-2     :     0.004268
      f+3     :     0.005524
      f-3     :     0.003799
 34 C s       :     2.769071  s :     2.769071
      pz      :     1.002841  p :     3.028935
      px      :     1.014783
      py      :     1.011311
      dz2     :     0.075115  d :     0.403515
      dxz     :     0.099951
      dyz     :     0.078481
      dx2y2   :     0.058428
      dxy     :     0.091540
      f0      :     0.006281  f :     0.041069
      f+1     :     0.006226
      f-1     :     0.006173
      f+2     :     0.006499
      f-2     :     0.004914
      f+3     :     0.003724
      f-3     :     0.007252
 35 H s       :     0.822059  s :     0.822059
      pz      :     0.013008  p :     0.061436
      px      :     0.014785
      py      :     0.033643
 36 H s       :     0.817270  s :     0.817270
      pz      :     0.015123  p :     0.064521
      px      :     0.034275
      py      :     0.015123
 37 H s       :     0.820093  s :     0.820093
      pz      :     0.013803  p :     0.059499
      px      :     0.023660
      py      :     0.022037
 38 H s       :     0.823355  s :     0.823355
      pz      :     0.026276  p :     0.058034
      px      :     0.012950
      py      :     0.018808
 39 H s       :     0.830496  s :     0.830496
      pz      :     0.019697  p :     0.074276
      px      :     0.016617
      py      :     0.037963
 40 H s       :     0.821581  s :     0.821581
      pz      :     0.013203  p :     0.054656
      px      :     0.027544
      py      :     0.013909
 41 H s       :     0.821229  s :     0.821229
      pz      :     0.018530  p :     0.070707
      px      :     0.023036
      py      :     0.029141
 42 H s       :     0.821688  s :     0.821688
      pz      :     0.016985  p :     0.060298
      px      :     0.030459
      py      :     0.012855
 43 H s       :     0.820011  s :     0.820011
      pz      :     0.027142  p :     0.066498
      px      :     0.022746
      py      :     0.016610
 44 H s       :     0.823853  s :     0.823853
      pz      :     0.012911  p :     0.051068
      px      :     0.020413
      py      :     0.017744
 45 C s       :     2.770286  s :     2.770286
      pz      :     1.033155  p :     3.037540
      px      :     0.997732
      py      :     1.006654
      dz2     :     0.059722  d :     0.377339
      dxz     :     0.068339
      dyz     :     0.077360
      dx2y2   :     0.090150
      dxy     :     0.081768
      f0      :     0.003569  f :     0.040004
      f+1     :     0.007189
      f-1     :     0.003726
      f+2     :     0.004600
      f-2     :     0.004738
      f+3     :     0.008070
      f-3     :     0.008113
 46 C s       :     2.764168  s :     2.764168
      pz      :     1.014182  p :     3.017069
      px      :     0.988142
      py      :     1.014745
      dz2     :     0.086663  d :     0.432491
      dxz     :     0.058693
      dyz     :     0.077106
      dx2y2   :     0.123029
      dxy     :     0.087000
      f0      :     0.004724  f :     0.043707
      f+1     :     0.002445
      f-1     :     0.005632
      f+2     :     0.008139
      f-2     :     0.005808
      f+3     :     0.008140
      f-3     :     0.008820
 47 C s       :     2.746534  s :     2.746534
      pz      :     1.036688  p :     3.037317
      px      :     0.988854
      py      :     1.011774
      dz2     :     0.052794  d :     0.406764
      dxz     :     0.062924
      dyz     :     0.089130
      dx2y2   :     0.104018
      dxy     :     0.097898
      f0      :     0.004637  f :     0.041093
      f+1     :     0.004554
      f-1     :     0.003996
      f+2     :     0.004958
      f-2     :     0.005165
      f+3     :     0.006971
      f-3     :     0.010814
 48 C s       :     2.779448  s :     2.779448
      pz      :     1.033632  p :     3.036612
      px      :     0.990888
      py      :     1.012091
      dz2     :     0.035166  d :     0.385917
      dxz     :     0.093267
      dyz     :     0.073515
      dx2y2   :     0.100780
      dxy     :     0.083188
      f0      :     0.002995  f :     0.038442
      f+1     :     0.004250
      f-1     :     0.004164
      f+2     :     0.005940
      f-2     :     0.003625
      f+3     :     0.009223
      f-3     :     0.008245
 49 C s       :     2.791259  s :     2.791259
      pz      :     1.022130  p :     3.018092
      px      :     0.995153
      py      :     1.000809
      dz2     :     0.067546  d :     0.372993
      dxz     :     0.061227
      dyz     :     0.061716
      dx2y2   :     0.084008
      dxy     :     0.098497
      f0      :     0.005986  f :     0.037533
      f+1     :     0.002447
      f-1     :     0.003731
      f+2     :     0.005038
      f-2     :     0.005714
      f+3     :     0.008250
      f-3     :     0.006366
 50 H s       :     0.817282  s :     0.817282
      pz      :     0.020361  p :     0.056428
      px      :     0.011491
      py      :     0.024576
 51 H s       :     0.822027  s :     0.822027
      pz      :     0.033737  p :     0.072831
      px      :     0.021265
      py      :     0.017829
 52 H s       :     0.822203  s :     0.822203
      pz      :     0.015302  p :     0.052098
      px      :     0.026351
      py      :     0.010446
 53 H s       :     0.823044  s :     0.823044
      pz      :     0.031820  p :     0.058015
      px      :     0.013762
      py      :     0.012433
 54 H s       :     0.809981  s :     0.809981
      pz      :     0.031797  p :     0.067393
      px      :     0.017598
      py      :     0.017998
 55 H s       :     0.820337  s :     0.820337
      pz      :     0.026647  p :     0.071784
      px      :     0.017982
      py      :     0.027155
 56 H s       :     0.824963  s :     0.824963
      pz      :     0.023753  p :     0.062578
      px      :     0.016121
      py      :     0.022704
 57 H s       :     0.825131  s :     0.825131
      pz      :     0.025024  p :     0.057093
      px      :     0.019812
      py      :     0.012256
 58 H s       :     0.820196  s :     0.820196
      pz      :     0.034694  p :     0.063604
      px      :     0.015004
      py      :     0.013906
 59 H s       :     0.819642  s :     0.819642
      pz      :     0.019958  p :     0.052842
      px      :     0.019171
      py      :     0.013713
 60 C s       :     2.762511  s :     2.762511
      pz      :     1.005040  p :     3.020002
      px      :     1.001055
      py      :     1.013907
      dz2     :     0.077752  d :     0.421964
      dxz     :     0.074785
      dyz     :     0.097873
      dx2y2   :     0.079549
      dxy     :     0.092004
      f0      :     0.005572  f :     0.044843
      f+1     :     0.006859
      f-1     :     0.006448
      f+2     :     0.006010
      f-2     :     0.006049
      f+3     :     0.005613
      f-3     :     0.008292
 61 C s       :     2.747453  s :     2.747453
      pz      :     0.996953  p :     3.019353
      px      :     1.017477
      py      :     1.004923
      dz2     :     0.108099  d :     0.440828
      dxz     :     0.072663
      dyz     :     0.040269
      dx2y2   :     0.120981
      dxy     :     0.098816
      f0      :     0.006787  f :     0.047766
      f+1     :     0.005202
      f-1     :     0.002903
      f+2     :     0.007085
      f-2     :     0.008726
      f+3     :     0.008627
      f-3     :     0.008437
 62 C s       :     2.747377  s :     2.747377
      pz      :     1.013117  p :     3.024780
      px      :     1.009689
      py      :     1.001975
      dz2     :     0.080067  d :     0.440496
      dxz     :     0.102052
      dyz     :     0.084511
      dx2y2   :     0.062830
      dxy     :     0.111037
      f0      :     0.007510  f :     0.048342
      f+1     :     0.008127
      f-1     :     0.004843
      f+2     :     0.006130
      f-2     :     0.007812
      f+3     :     0.008713
      f-3     :     0.005209
 63 C s       :     2.765102  s :     2.765102
      pz      :     1.018396  p :     3.027915
      px      :     0.993261
      py      :     1.016258
      dz2     :     0.094559  d :     0.396504
      dxz     :     0.061556
      dyz     :     0.074313
      dx2y2   :     0.063994
      dxy     :     0.102082
      f0      :     0.004760  f :     0.042661
      f+1     :     0.005907
      f-1     :     0.007218
      f+2     :     0.008410
      f-2     :     0.004886
      f+3     :     0.007314
      f-3     :     0.004166
 64 C s       :     2.784879  s :     2.784879
      pz      :     1.016440  p :     3.012954
      px      :     0.994986
      py      :     1.001527
      dz2     :     0.079084  d :     0.393984
      dxz     :     0.103927
      dyz     :     0.045068
      dx2y2   :     0.105801
      dxy     :     0.060103
      f0      :     0.004762  f :     0.040652
      f+1     :     0.006684
      f-1     :     0.004518
      f+2     :     0.006982
      f-2     :     0.006018
      f+3     :     0.004175
      f-3     :     0.007513
 65 H s       :     0.822419  s :     0.822419
      pz      :     0.016515  p :     0.064954
      px      :     0.029941
      py      :     0.018498
 66 H s       :     0.822436  s :     0.822436
      pz      :     0.020797  p :     0.049130
      px      :     0.010982
      py      :     0.017351
 67 H s       :     0.812593  s :     0.812593
      pz      :     0.032130  p :     0.057026
      px      :     0.012582
      py      :     0.012315
 68 H s       :     0.817084  s :     0.817084
      pz      :     0.015527  p :     0.060869
      px      :     0.013697
      py      :     0.031644
 69 H s       :     0.816459  s :     0.816459
      pz      :     0.022870  p :     0.060629
      px      :     0.018588
      py      :     0.019171
 70 H s       :     0.816200  s :     0.816200
      pz      :     0.015610  p :     0.059071
      px      :     0.017599
      py      :     0.025862
 71 H s       :     0.822132  s :     0.822132
      pz      :     0.014004  p :     0.062332
      px      :     0.022681
      py      :     0.025647
 72 H s       :     0.817942  s :     0.817942
      pz      :     0.028021  p :     0.061653
      px      :     0.013600
      py      :     0.020031
 73 H s       :     0.819612  s :     0.819612
      pz      :     0.011561  p :     0.051013
      px      :     0.010096
      py      :     0.029356
 74 H s       :     0.819915  s :     0.819915
      pz      :     0.026633  p :     0.057195
      px      :     0.018027
      py      :     0.012535
 75 C s       :     2.763614  s :     2.763614
      pz      :     1.021741  p :     3.030201
      px      :     0.994280
      py      :     1.014180
      dz2     :     0.039934  d :     0.421624
      dxz     :     0.104235
      dyz     :     0.076098
      dx2y2   :     0.097348
      dxy     :     0.104008
      f0      :     0.002924  f :     0.043086
      f+1     :     0.004449
      f-1     :     0.007273
      f+2     :     0.004861
      f-2     :     0.005857
      f+3     :     0.006823
      f-3     :     0.010899
 76 C s       :     2.778944  s :     2.778944
      pz      :     1.010389  p :     3.024902
      px      :     1.005263
      py      :     1.009249
      dz2     :     0.085339  d :     0.400985
      dxz     :     0.061059
      dyz     :     0.058661
      dx2y2   :     0.100981
      dxy     :     0.094945
      f0      :     0.006449  f :     0.041096
      f+1     :     0.003019
      f-1     :     0.001998
      f+2     :     0.006733
      f-2     :     0.006648
      f+3     :     0.007244
      f-3     :     0.009005
 77 C s       :     2.790159  s :     2.790159
      pz      :     1.022372  p :     3.036125
      px      :     1.011907
      py      :     1.001845
      dz2     :     0.051554  d :     0.376400
      dxz     :     0.086937
      dyz     :     0.067752
      dx2y2   :     0.085210
      dxy     :     0.084946
      f0      :     0.003389  f :     0.037207
      f+1     :     0.006587
      f-1     :     0.004214
      f+2     :     0.004547
      f-2     :     0.003894
      f+3     :     0.008036
      f-3     :     0.006540
 78 C s       :     2.797887  s :     2.797887
      pz      :     1.020763  p :     3.031211
      px      :     1.005561
      py      :     1.004886
      dz2     :     0.070157  d :     0.364550
      dxz     :     0.069132
      dyz     :     0.056054
      dx2y2   :     0.079876
      dxy     :     0.089332
      f0      :     0.004271  f :     0.035847
      f+1     :     0.002509
      f-1     :     0.003656
      f+2     :     0.005252
      f-2     :     0.006896
      f+3     :     0.007446
      f-3     :     0.005818
 79 C s       :     2.777039  s :     2.777039
      pz      :     1.023071  p :     3.032212
      px      :     1.002128
      py      :     1.007013
      dz2     :     0.051165  d :     0.393372
      dxz     :     0.061416
      dyz     :     0.097968
      dx2y2   :     0.097474
      dxy     :     0.085348
      f0      :     0.003570  f :     0.039564
      f+1     :     0.004962
      f-1     :     0.004262
      f+2     :     0.006281
      f-2     :     0.004497
      f+3     :     0.007701
      f-3     :     0.008292
 80 H s       :     0.814803  s :     0.814803
      pz      :     0.021968  p :     0.058016
      px      :     0.021812
      py      :     0.014237
 81 H s       :     0.819204  s :     0.819204
      pz      :     0.024305  p :     0.056839
      px      :     0.019152
      py      :     0.013382
 82 H s       :     0.821583  s :     0.821583
      pz      :     0.031354  p :     0.052925
      px      :     0.010656
      py      :     0.010915
 83 H s       :     0.822953  s :     0.822953
      pz      :     0.016609  p :     0.057644
      px      :     0.014138
      py      :     0.026898
 84 H s       :     0.819141  s :     0.819141
      pz      :     0.029728  p :     0.060287
      px      :     0.017942
      py      :     0.012616
 85 H s       :     0.826935  s :     0.826935
      pz      :     0.018938  p :     0.055692
      px      :     0.014620
      py      :     0.022135
 86 H s       :     0.823218  s :     0.823218
      pz      :     0.019788  p :     0.059950
      px      :     0.022212
      py      :     0.017950
 87 H s       :     0.822872  s :     0.822872
      pz      :     0.032040  p :     0.054568
      px      :     0.012228
      py      :     0.010299
 88 H s       :     0.820779  s :     0.820779
      pz      :     0.022051  p :     0.061345
      px      :     0.013236
      py      :     0.026057
 89 H s       :     0.820534  s :     0.820534
      pz      :     0.028518  p :     0.055194
      px      :     0.012165
      py      :     0.014512


                      *****************************
                      * 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      6.1779     6.0000    -0.1779     3.8915     3.8915    -0.0000
  1 C      6.1579     6.0000    -0.1579     3.8722     3.8722    -0.0000
  2 C      6.1339     6.0000    -0.1339     3.8790     3.8790     0.0000
  3 C      6.1828     6.0000    -0.1828     3.9084     3.9084     0.0000
  4 C      6.1699     6.0000    -0.1699     3.8703     3.8703     0.0000
  5 H      0.9248     1.0000     0.0752     0.9800     0.9800    -0.0000
  6 H      0.9067     1.0000     0.0933     0.9751     0.9751    -0.0000
  7 H      0.9194     1.0000     0.0806     0.9720     0.9720    -0.0000
  8 H      0.9212     1.0000     0.0788     0.9727     0.9727    -0.0000
  9 H      0.9222     1.0000     0.0778     0.9769     0.9769     0.0000
 10 H      0.9250     1.0000     0.0750     0.9827     0.9827     0.0000
 11 H      0.9082     1.0000     0.0918     0.9757     0.9757     0.0000
 12 H      0.9187     1.0000     0.0813     0.9800     0.9800    -0.0000
 13 H      0.9166     1.0000     0.0834     0.9753     0.9753    -0.0000
 14 H      0.9148     1.0000     0.0852     0.9759     0.9759    -0.0000
 15 C      6.1551     6.0000    -0.1551     3.9026     3.9026    -0.0000
 16 C      6.1432     6.0000    -0.1432     3.8892     3.8892     0.0000
 17 C      6.2086     6.0000    -0.2086     3.8796     3.8796     0.0000
 18 C      6.1658     6.0000    -0.1658     3.8609     3.8609     0.0000
 19 C      6.1236     6.0000    -0.1236     3.9173     3.9173     0.0000
 20 H      0.9209     1.0000     0.0791     0.9754     0.9754    -0.0000
 21 H      0.9273     1.0000     0.0727     0.9778     0.9778    -0.0000
 22 H      0.9186     1.0000     0.0814     0.9734     0.9734     0.0000
 23 H      0.9185     1.0000     0.0815     0.9779     0.9779     0.0000
 24 H      0.9195     1.0000     0.0805     0.9771     0.9771    -0.0000
 25 H      0.9189     1.0000     0.0811     0.9770     0.9770     0.0000
 26 H      0.9182     1.0000     0.0818     0.9757     0.9757     0.0000
 27 H      0.9203     1.0000     0.0797     0.9811     0.9811     0.0000
 28 H      0.9181     1.0000     0.0819     0.9812     0.9812     0.0000
 29 H      0.9210     1.0000     0.0790     0.9798     0.9798     0.0000
 30 C      6.1597     6.0000    -0.1597     3.8958     3.8958     0.0000
 31 C      6.1906     6.0000    -0.1906     3.9138     3.9138     0.0000
 32 C      6.1900     6.0000    -0.1900     3.8650     3.8650     0.0000
 33 C      6.1275     6.0000    -0.1275     3.9091     3.9091    -0.0000
 34 C      6.1768     6.0000    -0.1768     3.9409     3.9409    -0.0000
 35 H      0.9098     1.0000     0.0902     0.9768     0.9768    -0.0000
 36 H      0.9117     1.0000     0.0883     0.9735     0.9735     0.0000
 37 H      0.9059     1.0000     0.0941     0.9706     0.9706     0.0000
 38 H      0.9036     1.0000     0.0964     0.9744     0.9744     0.0000
 39 H      0.9401     1.0000     0.0599     0.9906     0.9906     0.0000
 40 H      0.9148     1.0000     0.0852     0.9716     0.9716     0.0000
 41 H      0.9212     1.0000     0.0788     0.9796     0.9796    -0.0000
 42 H      0.9075     1.0000     0.0925     0.9767     0.9767    -0.0000
 43 H      0.9184     1.0000     0.0816     0.9761     0.9761    -0.0000
 44 H      0.9244     1.0000     0.0756     0.9779     0.9779     0.0000
 45 C      6.1941     6.0000    -0.1941     3.9295     3.9295     0.0000
 46 C      6.1795     6.0000    -0.1795     3.8783     3.8783    -0.0000
 47 C      6.0934     6.0000    -0.0934     3.9227     3.9227    -0.0000
 48 C      6.2256     6.0000    -0.2256     3.9019     3.9019     0.0000
 49 C      6.1032     6.0000    -0.1032     3.8806     3.8806     0.0000
 50 H      0.9111     1.0000     0.0889     0.9684     0.9684     0.0000
 51 H      0.9160     1.0000     0.0840     0.9806     0.9806     0.0000
 52 H      0.9250     1.0000     0.0750     0.9724     0.9724    -0.0000
 53 H      0.9290     1.0000     0.0710     0.9799     0.9799    -0.0000
 54 H      0.9227     1.0000     0.0773     0.9792     0.9792    -0.0000
 55 H      0.9248     1.0000     0.0752     0.9881     0.9881    -0.0000
 56 H      0.9086     1.0000     0.0914     0.9778     0.9778     0.0000
 57 H      0.9275     1.0000     0.0725     0.9768     0.9768     0.0000
 58 H      0.9155     1.0000     0.0845     0.9788     0.9788     0.0000
 59 H      0.9260     1.0000     0.0740     0.9801     0.9801     0.0000
 60 C      6.1709     6.0000    -0.1709     3.9019     3.9019     0.0000
 61 C      6.1506     6.0000    -0.1506     3.9275     3.9275     0.0000
 62 C      6.1086     6.0000    -0.1086     3.8550     3.8550     0.0000
 63 C      6.1542     6.0000    -0.1542     3.9260     3.9260     0.0000
 64 C      6.1620     6.0000    -0.1620     3.9093     3.9093    -0.0000
 65 H      0.9154     1.0000     0.0846     0.9809     0.9809    -0.0000
 66 H      0.9261     1.0000     0.0739     0.9712     0.9712     0.0000
 67 H      0.9286     1.0000     0.0714     0.9781     0.9781     0.0000
 68 H      0.9163     1.0000     0.0837     0.9744     0.9744     0.0000
 69 H      0.9426     1.0000     0.0574     0.9831     0.9831     0.0000
 70 H      0.9429     1.0000     0.0571     0.9852     0.9852    -0.0000
 71 H      0.9185     1.0000     0.0815     0.9843     0.9843     0.0000
 72 H      0.9269     1.0000     0.0731     0.9782     0.9782     0.0000
 73 H      0.9232     1.0000     0.0768     0.9758     0.9758    -0.0000
 74 H      0.9137     1.0000     0.0863     0.9764     0.9764    -0.0000
 75 C      6.1338     6.0000    -0.1338     3.8785     3.8785     0.0000
 76 C      6.2053     6.0000    -0.2053     3.9154     3.9154    -0.0000
 77 C      6.1873     6.0000    -0.1873     3.8415     3.8415    -0.0000
 78 C      6.1563     6.0000    -0.1563     3.8820     3.8820    -0.0000
 79 C      6.1909     6.0000    -0.1909     3.9248     3.9248    -0.0000
 80 H      0.9157     1.0000     0.0843     0.9735     0.9735     0.0000
 81 H      0.9093     1.0000     0.0907     0.9725     0.9725     0.0000
 82 H      0.9145     1.0000     0.0855     0.9709     0.9709     0.0000
 83 H      0.9118     1.0000     0.0882     0.9714     0.9714    -0.0000
 84 H      0.9143     1.0000     0.0857     0.9720     0.9720    -0.0000
 85 H      0.9232     1.0000     0.0768     0.9744     0.9744    -0.0000
 86 H      0.9137     1.0000     0.0863     0.9729     0.9729     0.0000
 87 H      0.9023     1.0000     0.0977     0.9691     0.9691    -0.0000
 88 H      0.9084     1.0000     0.0916     0.9724     0.9724    -0.0000
 89 H      0.9112     1.0000     0.0888     0.9737     0.9737     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9659 B(  0-C ,  4-C ) :   0.9664 B(  0-C ,  5-H ) :   0.9985 
B(  0-C ,  6-H ) :   0.9853 B(  1-C ,  2-C ) :   0.9538 B(  1-C ,  7-H ) :   0.9892 
B(  1-C ,  8-H ) :   0.9968 B(  2-C ,  3-C ) :   0.9701 B(  2-C ,  9-H ) :   0.9923 
B(  2-C , 10-H ) :   0.9997 B(  3-C ,  4-C ) :   0.9674 B(  3-C , 11-H ) :   0.9892 
B(  3-C , 12-H ) :   0.9977 B(  4-C , 13-H ) :   0.9874 B(  4-C , 14-H ) :   0.9890 
B( 15-C , 16-C ) :   0.9715 B( 15-C , 19-C ) :   0.9794 B( 15-C , 20-H ) :   0.9953 
B( 15-C , 21-H ) :   0.9969 B( 16-C , 17-C ) :   0.9676 B( 16-C , 22-H ) :   0.9919 
B( 16-C , 23-H ) :   0.9929 B( 17-C , 18-C ) :   0.9486 B( 17-C , 24-H ) :   0.9986 
B( 17-C , 25-H ) :   0.9891 B( 18-C , 19-C ) :   0.9697 B( 18-C , 26-H ) :   0.9910 
B( 18-C , 27-H ) :   0.9948 B( 19-C , 28-H ) :   0.9934 B( 19-C , 29-H ) :   0.9906 
B( 30-C , 31-C ) :   0.9690 B( 30-C , 34-C ) :   0.9775 B( 30-C , 35-H ) :   0.9930 
B( 30-C , 36-H ) :   1.0019 B( 31-C , 32-C ) :   0.9782 B( 31-C , 37-H ) :   0.9926 
B( 31-C , 38-H ) :   0.9911 B( 32-C , 33-C ) :   0.9637 B( 32-C , 39-H ) :   0.9910 
B( 32-C , 40-H ) :   0.9872 B( 33-C , 34-C ) :   0.9940 B( 33-C , 41-H ) :   1.0056 
B( 33-C , 42-H ) :   0.9867 B( 34-C , 43-H ) :   0.9980 B( 34-C , 44-H ) :   0.9897 
B( 45-C , 46-C ) :   0.9681 B( 45-C , 49-C ) :   0.9804 B( 45-C , 50-H ) :   0.9837 
B( 45-C , 51-H ) :   0.9989 B( 46-C , 47-C ) :   0.9756 B( 46-C , 52-H ) :   0.9952 
B( 46-C , 53-H ) :   0.9930 B( 47-C , 48-C ) :   0.9595 B( 47-C , 54-H ) :   0.9949 
B( 47-C , 55-H ) :   0.9973 B( 48-C , 49-C ) :   0.9690 B( 48-C , 56-H ) :   0.9953 
B( 48-C , 57-H ) :   0.9993 B( 49-C , 58-H ) :   0.9934 B( 49-C , 59-H ) :   0.9920 
B( 60-C , 61-C ) :   0.9799 B( 60-C , 64-C ) :   0.9700 B( 60-C , 65-H ) :   0.9971 
B( 60-C , 66-H ) :   0.9920 B( 61-C , 62-C ) :   0.9683 B( 61-C , 67-H ) :   0.9948 
B( 61-C , 68-H ) :   0.9947 B( 62-C , 63-C ) :   0.9596 B( 62-C , 69-H ) :   0.9919 
B( 62-C , 70-H ) :   0.9898 B( 63-C , 64-C ) :   0.9926 B( 63-C , 71-H ) :   0.9925 
B( 63-C , 72-H ) :   0.9938 B( 64-C , 73-H ) :   0.9901 B( 64-C , 74-H ) :   0.9897 
B( 75-C , 76-C ) :   0.9709 B( 75-C , 79-C ) :   0.9725 B( 75-C , 80-H ) :   0.9966 
B( 75-C , 81-H ) :   0.9975 B( 76-C , 77-C ) :   0.9673 B( 76-C , 82-H ) :   0.9930 
B( 76-C , 83-H ) :   0.9946 B( 77-C , 78-C ) :   0.9488 B( 77-C , 84-H ) :   0.9986 
B( 77-C , 85-H ) :   0.9770 B( 78-C , 79-C ) :   0.9876 B( 78-C , 86-H ) :   0.9920 
B( 78-C , 87-H ) :   0.9870 B( 79-C , 88-H ) :   0.9921 B( 79-C , 89-H ) :   0.9919 


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

Total SCF time: 0 days 0 hours 4 min 7 sec 

Total time                  ....     247.367 sec
Sum of individual times     ....     243.387 sec  ( 98.4%)

Fock matrix formation       ....     228.820 sec  ( 92.5%)
  Split-RI-J                ....      21.150 sec  (  9.2% of F)
  Chain of spheres X        ....     206.731 sec  ( 90.3% of F)
Diagonalization             ....       2.113 sec  (  0.9%)
Density matrix formation    ....       0.318 sec  (  0.1%)
Population analysis         ....       0.534 sec  (  0.2%)
Initial guess               ....       2.070 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.724 sec  (  0.7%)
SOSCF solution              ....       1.944 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 298.6 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 (    0.125 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.838 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 (    1.751 sec)
  Aux angular momentum 1               ... done (    2.692 sec)
  Aux angular momentum 2               ... done (    2.824 sec)
  Aux angular momentum 3               ... done (    1.863 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    10.107 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 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     0.754 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.308 sec

  Phase 2 completed in     7.691 sec
RI-Integral transformation completed in    17.806 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 =  1266.305 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.068316175 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                  ...    24077
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4103.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6285e-01 (   9.4 sec)
     CP-SCF ITERATION   1:   3.4649e-02 (   9.4 sec)
     CP-SCF ITERATION   2:   7.7203e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.5467e-03 (   9.6 sec)
     CP-SCF ITERATION   4:   4.7064e-04 (   9.7 sec)
     CP-SCF ITERATION   5:   8.7623e-05 (   9.6 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                  ...   402055
Total number of batches                      ...     6327
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4467
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 :   -0.185459
   1 C :   -0.166163
   2 C :   -0.141246
   3 C :   -0.190189
   4 C :   -0.177747
   5 H :    0.078789
   6 H :    0.097251
   7 H :    0.084707
   8 H :    0.082706
   9 H :    0.081709
  10 H :    0.078555
  11 H :    0.095612
  12 H :    0.084981
  13 H :    0.087193
  14 H :    0.089150
  15 C :   -0.162853
  16 C :   -0.151129
  17 C :   -0.215720
  18 C :   -0.173078
  19 C :   -0.131236
  20 H :    0.082905
  21 H :    0.076512
  22 H :    0.085206
  23 H :    0.085194
  24 H :    0.084197
  25 H :    0.084832
  26 H :    0.085887
  27 H :    0.083337
  28 H :    0.085695
  29 H :    0.082806
  30 C :   -0.166704
  31 C :   -0.199851
  32 C :   -0.196472
  33 C :   -0.135457
  34 C :   -0.185138
  35 H :    0.094079
  36 H :    0.092278
  37 H :    0.098169
  38 H :    0.100610
  39 H :    0.062232
  40 H :    0.089462
  41 H :    0.082672
  42 H :    0.096548
  43 H :    0.085616
  44 H :    0.079598
  45 C :   -0.201654
  46 C :   -0.187727
  47 C :   -0.101170
  48 C :   -0.233783
  49 C :   -0.111128
  50 H :    0.092118
  51 H :    0.088514
  52 H :    0.079305
  53 H :    0.074596
  54 H :    0.081631
  55 H :    0.079333
  56 H :    0.095592
  57 H :    0.076189
  58 H :    0.088515
  59 H :    0.077708
  60 C :   -0.178726
  61 C :   -0.158631
  62 C :   -0.116073
  63 C :   -0.162064
  64 C :   -0.169929
  65 H :    0.088393
  66 H :    0.077704
  67 H :    0.075437
  68 H :    0.087600
  69 H :    0.061329
  70 H :    0.061623
  71 H :    0.085267
  72 H :    0.077099
  73 H :    0.080676
  74 H :    0.090110
  75 C :   -0.141448
  76 C :   -0.213641
  77 C :   -0.194426
  78 C :   -0.164542
  79 C :   -0.198584
  80 H :    0.087993
  81 H :    0.094596
  82 H :    0.089507
  83 H :    0.092111
  84 H :    0.090189
  85 H :    0.080183
  86 H :    0.090439
  87 H :    0.101533
  88 H :    0.095531
  89 H :    0.092657
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.241744
   1 C :   -0.274774
   2 C :   -0.247392
   3 C :   -0.237218
   4 C :   -0.221900
   5 H :    0.117776
   6 H :    0.120871
   7 H :    0.124713
   8 H :    0.129824
   9 H :    0.132999
  10 H :    0.125767
  11 H :    0.118794
  12 H :    0.112884
  13 H :    0.119816
  14 H :    0.118193
  15 C :   -0.245592
  16 C :   -0.246756
  17 C :   -0.247562
  18 C :   -0.227278
  19 C :   -0.229856
  20 H :    0.119022
  21 H :    0.121962
  22 H :    0.127745
  23 H :    0.122329
  24 H :    0.110732
  25 H :    0.125396
  26 H :    0.125001
  27 H :    0.115053
  28 H :    0.109469
  29 H :    0.124640
  30 C :   -0.237703
  31 C :   -0.238971
  32 C :   -0.230817
  33 C :   -0.228721
  34 C :   -0.245978
  35 H :    0.118258
  36 H :    0.119874
  37 H :    0.122138
  38 H :    0.120406
  39 H :    0.096918
  40 H :    0.125576
  41 H :    0.109709
  42 H :    0.119835
  43 H :    0.115198
  44 H :    0.126815
  45 C :   -0.228551
  46 C :   -0.260766
  47 C :   -0.234293
  48 C :   -0.244251
  49 C :   -0.223813
  50 H :    0.127999
  51 H :    0.106925
  52 H :    0.127373
  53 H :    0.120545
  54 H :    0.124196
  55 H :    0.109661
  56 H :    0.114311
  57 H :    0.119422
  58 H :    0.118049
  59 H :    0.129235
  60 C :   -0.252588
  61 C :   -0.258230
  62 C :   -0.263842
  63 C :   -0.235557
  64 C :   -0.236444
  65 H :    0.114347
  66 H :    0.130026
  67 H :    0.131888
  68 H :    0.123640
  69 H :    0.124385
  70 H :    0.126328
  71 H :    0.117234
  72 H :    0.122041
  73 H :    0.131086
  74 H :    0.124665
  75 C :   -0.261420
  76 C :   -0.249400
  77 C :   -0.243643
  78 C :   -0.233554
  79 C :   -0.245576
  80 H :    0.128752
  81 H :    0.125657
  82 H :    0.127230
  83 H :    0.121141
  84 H :    0.122386
  85 H :    0.119183
  86 H :    0.118657
  87 H :    0.124485
  88 H :    0.119615
  89 H :    0.126017

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774979  s :     2.774979
      pz      :     1.005071  p :     3.003247
      px      :     0.992176
      py      :     1.006000
      dz2     :     0.080326  d :     0.418325
      dxz     :     0.081902
      dyz     :     0.107841
      dx2y2   :     0.086801
      dxy     :     0.061455
      f0      :     0.008057  f :     0.045194
      f+1     :     0.006392
      f-1     :     0.005469
      f+2     :     0.008158
      f-2     :     0.006756
      f+3     :     0.004853
      f-3     :     0.005509
  1 C s       :     2.753396  s :     2.753396
      pz      :     0.997480  p :     2.994078
      px      :     1.011160
      py      :     0.985439
      dz2     :     0.101370  d :     0.473384
      dxz     :     0.112539
      dyz     :     0.062139
      dx2y2   :     0.119271
      dxy     :     0.078066
      f0      :     0.006360  f :     0.053915
      f+1     :     0.009096
      f-1     :     0.006842
      f+2     :     0.006209
      f-2     :     0.009573
      f+3     :     0.006585
      f-3     :     0.009251
  2 C s       :     2.760349  s :     2.760349
      pz      :     0.988213  p :     2.998108
      px      :     1.016450
      py      :     0.993445
      dz2     :     0.085568  d :     0.438287
      dxz     :     0.088573
      dyz     :     0.088760
      dx2y2   :     0.069675
      dxy     :     0.105710
      f0      :     0.006228  f :     0.050648
      f+1     :     0.008043
      f-1     :     0.006592
      f+2     :     0.008462
      f-2     :     0.005808
      f+3     :     0.010187
      f-3     :     0.005328
  3 C s       :     2.768725  s :     2.768725
      pz      :     1.007775  p :     3.014361
      px      :     0.991935
      py      :     1.014651
      dz2     :     0.084972  d :     0.409255
      dxz     :     0.100327
      dyz     :     0.063423
      dx2y2   :     0.074681
      dxy     :     0.085851
      f0      :     0.005947  f :     0.044877
      f+1     :     0.008526
      f-1     :     0.005805
      f+2     :     0.005713
      f-2     :     0.006657
      f+3     :     0.006776
      f-3     :     0.005452
  4 C s       :     2.799031  s :     2.799031
      pz      :     0.998622  p :     2.994520
      px      :     0.990306
      py      :     1.005592
      dz2     :     0.098855  d :     0.387322
      dxz     :     0.070738
      dyz     :     0.042124
      dx2y2   :     0.088558
      dxy     :     0.087048
      f0      :     0.004614  f :     0.041027
      f+1     :     0.004884
      f-1     :     0.005081
      f+2     :     0.007845
      f-2     :     0.006009
      f+3     :     0.006676
      f-3     :     0.005917
  5 H s       :     0.812262  s :     0.812262
      pz      :     0.026435  p :     0.069962
      px      :     0.015913
      py      :     0.027614
  6 H s       :     0.816822  s :     0.816822
      pz      :     0.013635  p :     0.062308
      px      :     0.032628
      py      :     0.016044
  7 H s       :     0.811328  s :     0.811328
      pz      :     0.030312  p :     0.063959
      px      :     0.016051
      py      :     0.017596
  8 H s       :     0.811924  s :     0.811924
      pz      :     0.012595  p :     0.058253
      px      :     0.011793
      py      :     0.033864
  9 H s       :     0.807611  s :     0.807611
      pz      :     0.025756  p :     0.059390
      px      :     0.014311
      py      :     0.019323
 10 H s       :     0.804009  s :     0.804009
      pz      :     0.014478  p :     0.070224
      px      :     0.022038
      py      :     0.033707
 11 H s       :     0.815163  s :     0.815163
      pz      :     0.014606  p :     0.066043
      px      :     0.018356
      py      :     0.033081
 12 H s       :     0.814636  s :     0.814636
      pz      :     0.028568  p :     0.072481
      px      :     0.022981
      py      :     0.020931
 13 H s       :     0.816793  s :     0.816793
      pz      :     0.014281  p :     0.063391
      px      :     0.016647
      py      :     0.032463
 14 H s       :     0.817949  s :     0.817949
      pz      :     0.035798  p :     0.063858
      px      :     0.013394
      py      :     0.014666
 15 C s       :     2.763462  s :     2.763462
      pz      :     0.992196  p :     3.000248
      px      :     1.013885
      py      :     0.994167
      dz2     :     0.105441  d :     0.433805
      dxz     :     0.073124
      dyz     :     0.108896
      dx2y2   :     0.053621
      dxy     :     0.092723
      f0      :     0.007592  f :     0.048078
      f+1     :     0.007209
      f-1     :     0.010614
      f+2     :     0.005246
      f-2     :     0.006870
      f+3     :     0.004416
      f-3     :     0.006132
 16 C s       :     2.782102  s :     2.782102
      pz      :     0.995476  p :     2.996558
      px      :     1.004996
      py      :     0.996086
      dz2     :     0.097992  d :     0.421871
      dxz     :     0.079733
      dyz     :     0.094750
      dx2y2   :     0.057059
      dxy     :     0.092337
      f0      :     0.007861  f :     0.046226
      f+1     :     0.006841
      f-1     :     0.010360
      f+2     :     0.005570
      f-2     :     0.005089
      f+3     :     0.004814
      f-3     :     0.005691
 17 C s       :     2.786444  s :     2.786444
      pz      :     0.977696  p :     3.011572
      px      :     1.032252
      py      :     1.001624
      dz2     :     0.062910  d :     0.406633
      dxz     :     0.102431
      dyz     :     0.102196
      dx2y2   :     0.070684
      dxy     :     0.068412
      f0      :     0.007500  f :     0.042913
      f+1     :     0.003544
      f-1     :     0.008684
      f+2     :     0.006371
      f-2     :     0.005872
      f+3     :     0.005637
      f-3     :     0.005306
 18 C s       :     2.792904  s :     2.792904
      pz      :     0.981572  p :     2.998651
      px      :     1.029120
      py      :     0.987959
      dz2     :     0.111712  d :     0.394278
      dxz     :     0.057062
      dyz     :     0.092332
      dx2y2   :     0.056837
      dxy     :     0.076335
      f0      :     0.006212  f :     0.041445
      f+1     :     0.007982
      f-1     :     0.007640
      f+2     :     0.007145
      f-2     :     0.005124
      f+3     :     0.004113
      f-3     :     0.003228
 19 C s       :     2.762339  s :     2.762339
      pz      :     0.991650  p :     3.010612
      px      :     1.020876
      py      :     0.998085
      dz2     :     0.061351  d :     0.410097
      dxz     :     0.098267
      dyz     :     0.097727
      dx2y2   :     0.083229
      dxy     :     0.069523
      f0      :     0.007782  f :     0.046808
      f+1     :     0.002979
      f-1     :     0.010526
      f+2     :     0.007600
      f-2     :     0.005149
      f+3     :     0.007203
      f-3     :     0.005570
 20 H s       :     0.813679  s :     0.813679
      pz      :     0.017979  p :     0.067299
      px      :     0.026631
      py      :     0.022690
 21 H s       :     0.810929  s :     0.810929
      pz      :     0.016311  p :     0.067109
      px      :     0.032489
      py      :     0.018310
 22 H s       :     0.815086  s :     0.815086
      pz      :     0.014696  p :     0.057169
      px      :     0.028820
      py      :     0.013653
 23 H s       :     0.814375  s :     0.814375
      pz      :     0.015128  p :     0.063296
      px      :     0.025858
      py      :     0.022310
 24 H s       :     0.816318  s :     0.816318
      pz      :     0.022669  p :     0.072950
      px      :     0.030659
      py      :     0.019623
 25 H s       :     0.817636  s :     0.817636
      pz      :     0.022206  p :     0.056968
      px      :     0.023881
      py      :     0.010882
 26 H s       :     0.816349  s :     0.816349
      pz      :     0.011738  p :     0.058649
      px      :     0.019636
      py      :     0.027276
 27 H s       :     0.814994  s :     0.814994
      pz      :     0.015352  p :     0.069953
      px      :     0.037044
      py      :     0.017557
 28 H s       :     0.814593  s :     0.814593
      pz      :     0.021147  p :     0.075938
      px      :     0.034670
      py      :     0.020121
 29 H s       :     0.809743  s :     0.809743
      pz      :     0.023187  p :     0.065617
      px      :     0.027808
      py      :     0.014623
 30 C s       :     2.764822  s :     2.764822
      pz      :     0.994590  p :     3.011776
      px      :     1.016876
      py      :     1.000309
      dz2     :     0.108161  d :     0.415935
      dxz     :     0.074031
      dyz     :     0.086636
      dx2y2   :     0.110369
      dxy     :     0.036737
      f0      :     0.008503  f :     0.045171
      f+1     :     0.006342
      f-1     :     0.007388
      f+2     :     0.005949
      f-2     :     0.008144
      f+3     :     0.004994
      f-3     :     0.003851
 31 C s       :     2.778921  s :     2.778921
      pz      :     0.995391  p :     3.007837
      px      :     1.011972
      py      :     1.000475
      dz2     :     0.083270  d :     0.408675
      dxz     :     0.061716
      dyz     :     0.105945
      dx2y2   :     0.059044
      dxy     :     0.098700
      f0      :     0.006117  f :     0.043538
      f+1     :     0.005499
      f-1     :     0.007661
      f+2     :     0.005995
      f-2     :     0.006554
      f+3     :     0.006073
      f-3     :     0.005639
 32 C s       :     2.776359  s :     2.776359
      pz      :     0.989773  p :     3.010764
      px      :     1.003066
      py      :     1.017926
      dz2     :     0.096967  d :     0.400781
      dxz     :     0.075045
      dyz     :     0.075038
      dx2y2   :     0.091675
      dxy     :     0.062056
      f0      :     0.007662  f :     0.042913
      f+1     :     0.007818
      f-1     :     0.007707
      f+2     :     0.004259
      f-2     :     0.004646
      f+3     :     0.004598
      f-3     :     0.006223
 33 C s       :     2.766088  s :     2.766088
      pz      :     0.979275  p :     3.005646
      px      :     1.015671
      py      :     1.010700
      dz2     :     0.096079  d :     0.412084
      dxz     :     0.082495
      dyz     :     0.082228
      dx2y2   :     0.074424
      dxy     :     0.076858
      f0      :     0.007535  f :     0.044903
      f+1     :     0.006398
      f-1     :     0.009223
      f+2     :     0.005699
      f-2     :     0.004991
      f+3     :     0.006504
      f-3     :     0.004553
 34 C s       :     2.767335  s :     2.767335
      pz      :     0.994037  p :     3.002679
      px      :     1.006540
      py      :     1.002102
      dz2     :     0.080195  d :     0.429063
      dxz     :     0.105158
      dyz     :     0.083544
      dx2y2   :     0.063666
      dxy     :     0.096501
      f0      :     0.007030  f :     0.046900
      f+1     :     0.007164
      f-1     :     0.006945
      f+2     :     0.007265
      f-2     :     0.005947
      f+3     :     0.004587
      f-3     :     0.007962
 35 H s       :     0.814676  s :     0.814676
      pz      :     0.014448  p :     0.067065
      px      :     0.016133
      py      :     0.036485
 36 H s       :     0.809877  s :     0.809877
      pz      :     0.016569  p :     0.070249
      px      :     0.037189
      py      :     0.016492
 37 H s       :     0.812672  s :     0.812672
      pz      :     0.015320  p :     0.065190
      px      :     0.025847
      py      :     0.024022
 38 H s       :     0.815867  s :     0.815867
      pz      :     0.028744  p :     0.063727
      px      :     0.014347
      py      :     0.020636
 39 H s       :     0.822987  s :     0.822987
      pz      :     0.021280  p :     0.080095
      px      :     0.018044
      py      :     0.040770
 40 H s       :     0.814021  s :     0.814021
      pz      :     0.014732  p :     0.060402
      px      :     0.030157
      py      :     0.015514
 41 H s       :     0.813826  s :     0.813826
      pz      :     0.019996  p :     0.076466
      px      :     0.024877
      py      :     0.031592
 42 H s       :     0.814309  s :     0.814309
      pz      :     0.018647  p :     0.065856
      px      :     0.032987
      py      :     0.014223
 43 H s       :     0.812603  s :     0.812603
      pz      :     0.029553  p :     0.072199
      px      :     0.024622
      py      :     0.018024
 44 H s       :     0.816465  s :     0.816465
      pz      :     0.014533  p :     0.056721
      px      :     0.022447
      py      :     0.019740
 45 C s       :     2.768619  s :     2.768619
      pz      :     1.025053  p :     3.010677
      px      :     0.988020
      py      :     0.997604
      dz2     :     0.065298  d :     0.403493
      dxz     :     0.073420
      dyz     :     0.082646
      dx2y2   :     0.094636
      dxy     :     0.087493
      f0      :     0.004368  f :     0.045761
      f+1     :     0.007972
      f-1     :     0.004540
      f+2     :     0.005378
      f-2     :     0.005644
      f+3     :     0.008854
      f-3     :     0.009005
 46 C s       :     2.762404  s :     2.762404
      pz      :     1.006440  p :     2.990906
      px      :     0.980065
      py      :     1.004401
      dz2     :     0.091858  d :     0.457777
      dxz     :     0.064404
      dyz     :     0.082061
      dx2y2   :     0.127048
      dxy     :     0.092406
      f0      :     0.005619  f :     0.049679
      f+1     :     0.003243
      f-1     :     0.006464
      f+2     :     0.008839
      f-2     :     0.006648
      f+3     :     0.009213
      f-3     :     0.009652
 47 C s       :     2.744770  s :     2.744770
      pz      :     1.028621  p :     3.010097
      px      :     0.979193
      py      :     1.002284
      dz2     :     0.058738  d :     0.432391
      dxz     :     0.068055
      dyz     :     0.094135
      dx2y2   :     0.109058
      dxy     :     0.102406
      f0      :     0.005397  f :     0.047036
      f+1     :     0.005361
      f-1     :     0.004888
      f+2     :     0.005787
      f-2     :     0.005910
      f+3     :     0.008108
      f-3     :     0.011584
 48 C s       :     2.777785  s :     2.777785
      pz      :     1.025970  p :     3.010136
      px      :     0.981546
      py      :     1.002621
      dz2     :     0.041201  d :     0.412111
      dxz     :     0.098033
      dyz     :     0.078660
      dx2y2   :     0.106500
      dxy     :     0.087717
      f0      :     0.003714  f :     0.044219
      f+1     :     0.005105
      f-1     :     0.004896
      f+2     :     0.006887
      f-2     :     0.004356
      f+3     :     0.010137
      f-3     :     0.009124
 49 C s       :     2.789584  s :     2.789584
      pz      :     1.014585  p :     2.992113
      px      :     0.986458
      py      :     0.991070
      dz2     :     0.073355  d :     0.398928
      dxz     :     0.066571
      dyz     :     0.066851
      dx2y2   :     0.089202
      dxy     :     0.102949
      f0      :     0.006849  f :     0.043188
      f+1     :     0.003293
      f-1     :     0.004521
      f+2     :     0.005759
      f-2     :     0.006407
      f+3     :     0.008965
      f-3     :     0.007394
 50 H s       :     0.809926  s :     0.809926
      pz      :     0.022240  p :     0.062075
      px      :     0.012916
      py      :     0.026919
 51 H s       :     0.814601  s :     0.814601
      pz      :     0.036301  p :     0.078474
      px      :     0.022862
      py      :     0.019311
 52 H s       :     0.814740  s :     0.814740
      pz      :     0.016917  p :     0.057887
      px      :     0.029093
      py      :     0.011877
 53 H s       :     0.815593  s :     0.815593
      pz      :     0.034621  p :     0.063861
      px      :     0.015290
      py      :     0.013951
 54 H s       :     0.802658  s :     0.802658
      pz      :     0.034391  p :     0.073147
      px      :     0.019165
      py      :     0.019591
 55 H s       :     0.812866  s :     0.812866
      pz      :     0.028545  p :     0.077473
      px      :     0.019554
      py      :     0.029374
 56 H s       :     0.817511  s :     0.817511
      pz      :     0.025668  p :     0.068178
      px      :     0.017722
      py      :     0.024787
 57 H s       :     0.817685  s :     0.817685
      pz      :     0.027331  p :     0.062893
      px      :     0.021862
      py      :     0.013700
 58 H s       :     0.812773  s :     0.812773
      pz      :     0.037477  p :     0.069178
      px      :     0.016435
      py      :     0.015266
 59 H s       :     0.812262  s :     0.812262
      pz      :     0.021961  p :     0.058503
      px      :     0.021181
      py      :     0.015361
 60 C s       :     2.760731  s :     2.760731
      pz      :     0.996599  p :     2.994201
      px      :     0.992516
      py      :     1.005086
      dz2     :     0.082596  d :     0.446900
      dxz     :     0.080036
      dyz     :     0.102715
      dx2y2   :     0.084211
      dxy     :     0.097341
      f0      :     0.006326  f :     0.050757
      f+1     :     0.007630
      f-1     :     0.007327
      f+2     :     0.006759
      f-2     :     0.007145
      f+3     :     0.006426
      f-3     :     0.009144
 61 C s       :     2.745633  s :     2.745633
      pz      :     0.989315  p :     2.993208
      px      :     1.007189
      py      :     0.996704
      dz2     :     0.112971  d :     0.465591
      dxz     :     0.077716
      dyz     :     0.045962
      dx2y2   :     0.125175
      dxy     :     0.103766
      f0      :     0.007787  f :     0.053799
      f+1     :     0.006017
      f-1     :     0.003647
      f+2     :     0.007824
      f-2     :     0.009470
      f+3     :     0.009573
      f-3     :     0.009480
 62 C s       :     2.745576  s :     2.745576
      pz      :     1.004228  p :     2.998419
      px      :     1.000552
      py      :     0.993640
      dz2     :     0.084851  d :     0.465481
      dxz     :     0.106645
      dyz     :     0.090059
      dx2y2   :     0.068406
      dxy     :     0.115519
      f0      :     0.008268  f :     0.054366
      f+1     :     0.008867
      f-1     :     0.005796
      f+2     :     0.007075
      f-2     :     0.008781
      f+3     :     0.009527
      f-3     :     0.006051
 63 C s       :     2.763376  s :     2.763376
      pz      :     1.009718  p :     3.001665
      px      :     0.984083
      py      :     1.007864
      dz2     :     0.099389  d :     0.422042
      dxz     :     0.066455
      dyz     :     0.080076
      dx2y2   :     0.069547
      dxy     :     0.106575
      f0      :     0.005522  f :     0.048474
      f+1     :     0.006672
      f-1     :     0.008256
      f+2     :     0.009173
      f-2     :     0.005623
      f+3     :     0.008175
      f-3     :     0.005053
 64 C s       :     2.783152  s :     2.783152
      pz      :     1.008097  p :     2.987521
      px      :     0.985542
      py      :     0.993883
      dz2     :     0.084056  d :     0.419369
      dxz     :     0.108340
      dyz     :     0.051036
      dx2y2   :     0.110573
      dxy     :     0.065366
      f0      :     0.005501  f :     0.046402
      f+1     :     0.007647
      f-1     :     0.005307
      f+2     :     0.007783
      f-2     :     0.006789
      f+3     :     0.005017
      f-3     :     0.008357
 65 H s       :     0.815123  s :     0.815123
      pz      :     0.017949  p :     0.070530
      px      :     0.032494
      py      :     0.020086
 66 H s       :     0.815167  s :     0.815167
      pz      :     0.023016  p :     0.054807
      px      :     0.012514
      py      :     0.019277
 67 H s       :     0.805364  s :     0.805364
      pz      :     0.035069  p :     0.062748
      px      :     0.013992
      py      :     0.013688
 68 H s       :     0.809858  s :     0.809858
      pz      :     0.016950  p :     0.066503
      px      :     0.015147
      py      :     0.034406
 69 H s       :     0.809153  s :     0.809153
      pz      :     0.025019  p :     0.066461
      px      :     0.020512
      py      :     0.020931
 70 H s       :     0.808814  s :     0.808814
      pz      :     0.017143  p :     0.064858
      px      :     0.019475
      py      :     0.028240
 71 H s       :     0.814849  s :     0.814849
      pz      :     0.015351  p :     0.067916
      px      :     0.024743
      py      :     0.027823
 72 H s       :     0.810618  s :     0.810618
      pz      :     0.030524  p :     0.067341
      px      :     0.015029
      py      :     0.021788
 73 H s       :     0.812286  s :     0.812286
      pz      :     0.012995  p :     0.056628
      px      :     0.011477
      py      :     0.032156
 74 H s       :     0.812595  s :     0.812595
      pz      :     0.029018  p :     0.062740
      px      :     0.019821
      py      :     0.013901
 75 C s       :     2.761824  s :     2.761824
      pz      :     1.013961  p :     3.003738
      px      :     0.985693
      py      :     1.004084
      dz2     :     0.045709  d :     0.446817
      dxz     :     0.109181
      dyz     :     0.081054
      dx2y2   :     0.101569
      dxy     :     0.109304
      f0      :     0.003691  f :     0.049042
      f+1     :     0.005267
      f-1     :     0.007978
      f+2     :     0.005632
      f-2     :     0.006941
      f+3     :     0.007856
      f-3     :     0.011675
 76 C s       :     2.777250  s :     2.777250
      pz      :     1.003061  p :     2.998620
      px      :     0.995252
      py      :     1.000308
      dz2     :     0.090626  d :     0.426610
      dxz     :     0.066193
      dyz     :     0.064086
      dx2y2   :     0.105814
      dxy     :     0.099891
      f0      :     0.007373  f :     0.046919
      f+1     :     0.003793
      f-1     :     0.002798
      f+2     :     0.007464
      f-2     :     0.007354
      f+3     :     0.008322
      f-3     :     0.009816
 77 C s       :     2.788493  s :     2.788493
      pz      :     1.014268  p :     3.009272
      px      :     1.002453
      py      :     0.992552
      dz2     :     0.057326  d :     0.402938
      dxz     :     0.091934
      dyz     :     0.073279
      dx2y2   :     0.090924
      dxy     :     0.089476
      f0      :     0.004189  f :     0.042939
      f+1     :     0.007390
      f-1     :     0.004914
      f+2     :     0.005561
      f-2     :     0.004663
      f+3     :     0.008847
      f-3     :     0.007375
 78 C s       :     2.796235  s :     2.796235
      pz      :     1.013091  p :     3.004898
      px      :     0.996531
      py      :     0.995277
      dz2     :     0.075579  d :     0.390927
      dxz     :     0.074354
      dyz     :     0.061717
      dx2y2   :     0.085211
      dxy     :     0.094067
      f0      :     0.005155  f :     0.041494
      f+1     :     0.003369
      f-1     :     0.004371
      f+2     :     0.006044
      f-2     :     0.007590
      f+3     :     0.008164
      f-3     :     0.006801
 79 C s       :     2.775316  s :     2.775316
      pz      :     1.015518  p :     3.005945
      px      :     0.992143
      py      :     0.998284
      dz2     :     0.056873  d :     0.418953
      dxz     :     0.066408
      dyz     :     0.103057
      dx2y2   :     0.101946
      dxy     :     0.090669
      f0      :     0.004353  f :     0.045362
      f+1     :     0.005696
      f-1     :     0.005136
      f+2     :     0.007051
      f-2     :     0.005372
      f+3     :     0.008549
      f-3     :     0.009205
 80 H s       :     0.807512  s :     0.807512
      pz      :     0.023966  p :     0.063736
      px      :     0.024016
      py      :     0.015754
 81 H s       :     0.811912  s :     0.811912
      pz      :     0.026436  p :     0.062431
      px      :     0.021077
      py      :     0.014918
 82 H s       :     0.814149  s :     0.814149
      pz      :     0.034199  p :     0.058621
      px      :     0.012058
      py      :     0.012364
 83 H s       :     0.815516  s :     0.815516
      pz      :     0.018235  p :     0.063343
      px      :     0.015722
      py      :     0.029386
 84 H s       :     0.811505  s :     0.811505
      pz      :     0.032295  p :     0.066109
      px      :     0.019785
      py      :     0.014029
 85 H s       :     0.819321  s :     0.819321
      pz      :     0.020805  p :     0.061496
      px      :     0.016337
      py      :     0.024354
 86 H s       :     0.815715  s :     0.815715
      pz      :     0.021564  p :     0.065628
      px      :     0.024354
      py      :     0.019710
 87 H s       :     0.815374  s :     0.815374
      pz      :     0.034692  p :     0.060141
      px      :     0.013757
      py      :     0.011692
 88 H s       :     0.813424  s :     0.813424
      pz      :     0.023914  p :     0.066961
      px      :     0.014607
      py      :     0.028440
 89 H s       :     0.813218  s :     0.813218
      pz      :     0.030974  p :     0.060765
      px      :     0.013626
      py      :     0.016165


                      *****************************
                      * 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      6.1855     6.0000    -0.1855     4.0022     3.6783     0.3238
  1 C      6.1662     6.0000    -0.1662     3.9816     3.6665     0.3151
  2 C      6.1412     6.0000    -0.1412     3.9846     3.6708     0.3138
  3 C      6.1902     6.0000    -0.1902     4.0175     3.6996     0.3179
  4 C      6.1777     6.0000    -0.1777     3.9819     3.6517     0.3303
  5 H      0.9212     1.0000     0.0788     0.9900     0.9377     0.0523
  6 H      0.9027     1.0000     0.0973     0.9841     0.9325     0.0516
  7 H      0.9153     1.0000     0.0847     0.9814     0.9302     0.0512
  8 H      0.9173     1.0000     0.0827     0.9823     0.9282     0.0541
  9 H      0.9183     1.0000     0.0817     0.9864     0.9332     0.0532
 10 H      0.9214     1.0000     0.0786     0.9928     0.9410     0.0517
 11 H      0.9044     1.0000     0.0956     0.9847     0.9344     0.0504
 12 H      0.9150     1.0000     0.0850     0.9895     0.9397     0.0498
 13 H      0.9128     1.0000     0.0872     0.9850     0.9324     0.0526
 14 H      0.9108     1.0000     0.0892     0.9852     0.9333     0.0519
 15 C      6.1629     6.0000    -0.1629     4.0092     3.6948     0.3145
 16 C      6.1511     6.0000    -0.1511     3.9970     3.6762     0.3207
 17 C      6.2157     6.0000    -0.2157     3.9934     3.6629     0.3305
 18 C      6.1731     6.0000    -0.1731     3.9725     3.6438     0.3287
 19 C      6.1312     6.0000    -0.1312     4.0217     3.7114     0.3103
 20 H      0.9171     1.0000     0.0829     0.9850     0.9345     0.0505
 21 H      0.9235     1.0000     0.0765     0.9876     0.9360     0.0516
 22 H      0.9148     1.0000     0.0852     0.9828     0.9285     0.0543
 23 H      0.9148     1.0000     0.0852     0.9873     0.9351     0.0522
 24 H      0.9158     1.0000     0.0842     0.9867     0.9359     0.0508
 25 H      0.9152     1.0000     0.0848     0.9866     0.9302     0.0564
 26 H      0.9141     1.0000     0.0859     0.9851     0.9309     0.0542
 27 H      0.9167     1.0000     0.0833     0.9910     0.9392     0.0518
 28 H      0.9143     1.0000     0.0857     0.9905     0.9432     0.0473
 29 H      0.9172     1.0000     0.0828     0.9891     0.9387     0.0504
 30 C      6.1667     6.0000    -0.1667     4.0046     3.6863     0.3183
 31 C      6.1999     6.0000    -0.1999     4.0302     3.6978     0.3324
 32 C      6.1965     6.0000    -0.1965     3.9770     3.6487     0.3283
 33 C      6.1355     6.0000    -0.1355     4.0172     3.6983     0.3189
 34 C      6.1851     6.0000    -0.1851     4.0513     3.7285     0.3228
 35 H      0.9059     1.0000     0.0941     0.9861     0.9349     0.0512
 36 H      0.9077     1.0000     0.0923     0.9826     0.9322     0.0504
 37 H      0.9018     1.0000     0.0982     0.9795     0.9275     0.0520
 38 H      0.8994     1.0000     0.1006     0.9830     0.9310     0.0520
 39 H      0.9378     1.0000     0.0622     1.0035     0.9503     0.0532
 40 H      0.9105     1.0000     0.0895     0.9808     0.9271     0.0537
 41 H      0.9173     1.0000     0.0827     0.9892     0.9400     0.0491
 42 H      0.9035     1.0000     0.0965     0.9857     0.9354     0.0503
 43 H      0.9144     1.0000     0.0856     0.9852     0.9354     0.0499
 44 H      0.9204     1.0000     0.0796     0.9875     0.9325     0.0550
 45 C      6.2017     6.0000    -0.2017     4.0402     3.7160     0.3242
 46 C      6.1877     6.0000    -0.1877     3.9905     3.6660     0.3246
 47 C      6.1012     6.0000    -0.1012     4.0279     3.7168     0.3111
 48 C      6.2338     6.0000    -0.2338     4.0176     3.6862     0.3314
 49 C      6.1111     6.0000    -0.1111     3.9880     3.6617     0.3264
 50 H      0.9079     1.0000     0.0921     0.9791     0.9246     0.0545
 51 H      0.9115     1.0000     0.0885     0.9892     0.9428     0.0464
 52 H      0.9207     1.0000     0.0793     0.9820     0.9270     0.0550
 53 H      0.9254     1.0000     0.0746     0.9900     0.9351     0.0549
 54 H      0.9184     1.0000     0.0816     0.9886     0.9396     0.0490
 55 H      0.9207     1.0000     0.0793     0.9976     0.9493     0.0484
 56 H      0.9044     1.0000     0.0956     0.9865     0.9364     0.0501
 57 H      0.9238     1.0000     0.0762     0.9870     0.9319     0.0551
 58 H      0.9115     1.0000     0.0885     0.9881     0.9376     0.0506
 59 H      0.9223     1.0000     0.0777     0.9901     0.9344     0.0557
 60 C      6.1787     6.0000    -0.1787     4.0094     3.6933     0.3161
 61 C      6.1586     6.0000    -0.1586     4.0332     3.7235     0.3096
 62 C      6.1161     6.0000    -0.1161     3.9603     3.6489     0.3114
 63 C      6.1621     6.0000    -0.1621     4.0327     3.7166     0.3161
 64 C      6.1699     6.0000    -0.1699     4.0177     3.6941     0.3236
 65 H      0.9116     1.0000     0.0884     0.9900     0.9408     0.0492
 66 H      0.9223     1.0000     0.0777     0.9808     0.9254     0.0555
 67 H      0.9246     1.0000     0.0754     0.9876     0.9350     0.0526
 68 H      0.9124     1.0000     0.0876     0.9838     0.9337     0.0501
 69 H      0.9387     1.0000     0.0613     0.9936     0.9413     0.0523
 70 H      0.9384     1.0000     0.0616     0.9948     0.9427     0.0521
 71 H      0.9147     1.0000     0.0853     0.9937     0.9434     0.0503
 72 H      0.9229     1.0000     0.0771     0.9878     0.9369     0.0508
 73 H      0.9193     1.0000     0.0807     0.9853     0.9301     0.0551
 74 H      0.9099     1.0000     0.0901     0.9857     0.9335     0.0521
 75 C      6.1414     6.0000    -0.1414     3.9863     3.6708     0.3155
 76 C      6.2136     6.0000    -0.2136     4.0286     3.7004     0.3282
 77 C      6.1944     6.0000    -0.1944     3.9569     3.6224     0.3345
 78 C      6.1645     6.0000    -0.1645     3.9941     3.6619     0.3321
 79 C      6.1986     6.0000    -0.1986     4.0345     3.7120     0.3225
 80 H      0.9120     1.0000     0.0880     0.9830     0.9299     0.0531
 81 H      0.9054     1.0000     0.0946     0.9816     0.9296     0.0519
 82 H      0.9105     1.0000     0.0895     0.9801     0.9263     0.0538
 83 H      0.9079     1.0000     0.0921     0.9805     0.9278     0.0527
 84 H      0.9098     1.0000     0.0902     0.9812     0.9294     0.0519
 85 H      0.9198     1.0000     0.0802     0.9855     0.9285     0.0570
 86 H      0.9096     1.0000     0.0904     0.9821     0.9302     0.0519
 87 H      0.8985     1.0000     0.1015     0.9781     0.9247     0.0534
 88 H      0.9045     1.0000     0.0955     0.9816     0.9310     0.0506
 89 H      0.9073     1.0000     0.0927     0.9829     0.9297     0.0532

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9072 B(  0-C ,  4-C ) :   0.8976 B(  0-C ,  5-H ) :   0.9573 
B(  0-C ,  6-H ) :   0.9444 B(  1-C ,  2-C ) :   0.8939 B(  1-C ,  7-H ) :   0.9488 
B(  1-C ,  8-H ) :   0.9535 B(  2-C ,  3-C ) :   0.9081 B(  2-C ,  9-H ) :   0.9500 
B(  2-C , 10-H ) :   0.9592 B(  3-C ,  4-C ) :   0.9034 B(  3-C , 11-H ) :   0.9492 
B(  3-C , 12-H ) :   0.9586 B(  4-C , 13-H ) :   0.9459 B(  4-C , 14-H ) :   0.9478 
B( 15-C , 16-C ) :   0.9086 B( 15-C , 19-C ) :   0.9178 B( 15-C , 20-H ) :   0.9554 
B( 15-C , 21-H ) :   0.9562 B( 16-C , 17-C ) :   0.9057 B( 16-C , 22-H ) :   0.9484 
B( 16-C , 23-H ) :   0.9514 B( 17-C , 18-C ) :   0.8826 B( 17-C , 24-H ) :   0.9584 
B( 17-C , 25-H ) :   0.9438 B( 18-C , 19-C ) :   0.9060 B( 18-C , 26-H ) :   0.9474 
B( 18-C , 27-H ) :   0.9538 B( 19-C , 28-H ) :   0.9567 B( 19-C , 29-H ) :   0.9507 
B( 30-C , 31-C ) :   0.9058 B( 30-C , 34-C ) :   0.9151 B( 30-C , 35-H ) :   0.9523 
B( 30-C , 36-H ) :   0.9614 B( 31-C , 32-C ) :   0.9133 B( 31-C , 37-H ) :   0.9505 
B( 31-C , 38-H ) :   0.9490 B( 32-C , 33-C ) :   0.8972 B( 32-C , 39-H ) :   0.9521 
B( 32-C , 40-H ) :   0.9438 B( 33-C , 34-C ) :   0.9311 B( 33-C , 41-H ) :   0.9669 
B( 33-C , 42-H ) :   0.9467 B( 34-C , 43-H ) :   0.9583 B( 34-C , 44-H ) :   0.9457 
B( 45-C , 46-C ) :   0.9062 B( 45-C , 49-C ) :   0.9123 B( 45-C , 50-H ) :   0.9408 
B( 45-C , 51-H ) :   0.9622 B( 46-C , 47-C ) :   0.9151 B( 46-C , 52-H ) :   0.9513 
B( 46-C , 53-H ) :   0.9495 B( 47-C , 48-C ) :   0.8954 B( 47-C , 54-H ) :   0.9562 
B( 47-C , 55-H ) :   0.9596 B( 48-C , 49-C ) :   0.9048 B( 48-C , 56-H ) :   0.9552 
B( 48-C , 57-H ) :   0.9555 B( 49-C , 58-H ) :   0.9535 B( 49-C , 59-H ) :   0.9474 
B( 60-C , 61-C ) :   0.9199 B( 60-C , 64-C ) :   0.9081 B( 60-C , 65-H ) :   0.9584 
B( 60-C , 66-H ) :   0.9475 B( 61-C , 62-C ) :   0.9093 B( 61-C , 67-H ) :   0.9529 
B( 61-C , 68-H ) :   0.9553 B( 62-C , 63-C ) :   0.8980 B( 62-C , 69-H ) :   0.9508 
B( 62-C , 70-H ) :   0.9486 B( 63-C , 64-C ) :   0.9280 B( 63-C , 71-H ) :   0.9529 
B( 63-C , 72-H ) :   0.9537 B( 64-C , 73-H ) :   0.9457 B( 64-C , 74-H ) :   0.9483 
B( 75-C , 76-C ) :   0.9102 B( 75-C , 79-C ) :   0.9123 B( 75-C , 80-H ) :   0.9541 
B( 75-C , 81-H ) :   0.9558 B( 76-C , 77-C ) :   0.9025 B( 76-C , 82-H ) :   0.9497 
B( 76-C , 83-H ) :   0.9521 B( 77-C , 78-C ) :   0.8834 B( 77-C , 84-H ) :   0.9566 
B( 77-C , 85-H ) :   0.9326 B( 78-C , 79-C ) :   0.9215 B( 78-C , 86-H ) :   0.9504 
B( 78-C , 87-H ) :   0.9436 B( 79-C , 88-H ) :   0.9519 B( 79-C , 89-H ) :   0.9492 



                *******************************************
                * 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 :   -0.233308
   1 C :   -0.217145
   2 C :   -0.188918
   3 C :   -0.243256
   4 C :   -0.222852
   5 H :    0.105603
   6 H :    0.118824
   7 H :    0.108375
   8 H :    0.110476
   9 H :    0.104723
  10 H :    0.103159
  11 H :    0.120297
  12 H :    0.112718
  13 H :    0.109581
  14 H :    0.112188
  15 C :   -0.216006
  16 C :   -0.201203
  17 C :   -0.265879
  18 C :   -0.218713
  19 C :   -0.192436
  20 H :    0.108991
  21 H :    0.104197
  22 H :    0.109697
  23 H :    0.109984
  24 H :    0.112393
  25 H :    0.112041
  26 H :    0.111025
  27 H :    0.109414
  28 H :    0.110293
  29 H :    0.109283
  30 C :   -0.221926
  31 C :   -0.252107
  32 C :   -0.247061
  33 C :   -0.190774
  34 C :   -0.232367
  35 H :    0.118767
  36 H :    0.118976
  37 H :    0.123632
  38 H :    0.124628
  39 H :    0.088681
  40 H :    0.114787
  41 H :    0.110136
  42 H :    0.119512
  43 H :    0.113041
  44 H :    0.104717
  45 C :   -0.250598
  46 C :   -0.229669
  47 C :   -0.169560
  48 C :   -0.279895
  49 C :   -0.160007
  50 H :    0.117058
  51 H :    0.114374
  52 H :    0.103835
  53 H :    0.101025
  54 H :    0.108020
  55 H :    0.109981
  56 H :    0.118633
  57 H :    0.106475
  58 H :    0.108569
  59 H :    0.102178
  60 C :   -0.229304
  61 C :   -0.205074
  62 C :   -0.189103
  63 C :   -0.212073
  64 C :   -0.214618
  65 H :    0.114222
  66 H :    0.103605
  67 H :    0.104183
  68 H :    0.111478
  69 H :    0.092018
  70 H :    0.094428
  71 H :    0.110486
  72 H :    0.102679
  73 H :    0.104064
  74 H :    0.112508
  75 C :   -0.195700
  76 C :   -0.255722
  77 C :   -0.241790
  78 C :   -0.218963
  79 C :   -0.243500
  80 H :    0.114647
  81 H :    0.118059
  82 H :    0.112821
  83 H :    0.117024
  84 H :    0.116024
  85 H :    0.106225
  86 H :    0.112646
  87 H :    0.127033
  88 H :    0.118829
  89 H :    0.116263
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.261301
   1 C :   -0.295146
   2 C :   -0.267001
   3 C :   -0.256518
   4 C :   -0.240877
   5 H :    0.126382
   6 H :    0.131171
   7 H :    0.134428
   8 H :    0.140958
   9 H :    0.143827
  10 H :    0.133903
  11 H :    0.128576
  12 H :    0.121724
  13 H :    0.129756
  14 H :    0.127829
  15 C :   -0.264846
  16 C :   -0.266770
  17 C :   -0.267551
  18 C :   -0.246659
  19 C :   -0.248597
  20 H :    0.128397
  21 H :    0.131879
  22 H :    0.139096
  23 H :    0.132202
  24 H :    0.119289
  25 H :    0.137098
  26 H :    0.136042
  27 H :    0.123628
  28 H :    0.117315
  29 H :    0.134440
  30 C :   -0.257205
  31 C :   -0.258387
  32 C :   -0.249629
  33 C :   -0.246553
  34 C :   -0.265278
  35 H :    0.127695
  36 H :    0.129407
  37 H :    0.131659
  38 H :    0.130585
  39 H :    0.104059
  40 H :    0.136412
  41 H :    0.117930
  42 H :    0.129770
  43 H :    0.124339
  44 H :    0.138319
  45 C :   -0.247641
  46 C :   -0.280842
  47 C :   -0.253060
  48 C :   -0.263527
  49 C :   -0.242372
  50 H :    0.137499
  51 H :    0.114294
  52 H :    0.139859
  53 H :    0.129859
  54 H :    0.133097
  55 H :    0.118094
  56 H :    0.123942
  57 H :    0.129515
  58 H :    0.127185
  59 H :    0.140035
  60 C :   -0.272960
  61 C :   -0.278082
  62 C :   -0.283869
  63 C :   -0.254870
  64 C :   -0.256276
  65 H :    0.123119
  66 H :    0.141998
  67 H :    0.142639
  68 H :    0.132942
  69 H :    0.133198
  70 H :    0.136557
  71 H :    0.125918
  72 H :    0.131513
  73 H :    0.142579
  74 H :    0.134616
  75 C :   -0.281776
  76 C :   -0.269411
  77 C :   -0.263256
  78 C :   -0.253423
  79 C :   -0.265663
  80 H :    0.139238
  81 H :    0.135960
  82 H :    0.138077
  83 H :    0.130274
  84 H :    0.131907
  85 H :    0.129024
  86 H :    0.128281
  87 H :    0.134480
  88 H :    0.128871
  89 H :    0.136664

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.780962  s :     2.780962
      pz      :     1.010200  p :     3.027031
      px      :     1.000291
      py      :     1.016540
      dz2     :     0.080818  d :     0.408383
      dxz     :     0.079428
      dyz     :     0.103645
      dx2y2   :     0.084383
      dxy     :     0.060109
      f0      :     0.008007  f :     0.044925
      f+1     :     0.006387
      f-1     :     0.005449
      f+2     :     0.008052
      f-2     :     0.006728
      f+3     :     0.004827
      f-3     :     0.005476
  1 C s       :     2.758768  s :     2.758768
      pz      :     1.006728  p :     3.019135
      px      :     1.012857
      py      :     0.999550
      dz2     :     0.099156  d :     0.463602
      dxz     :     0.110433
      dyz     :     0.060545
      dx2y2   :     0.115136
      dxy     :     0.078332
      f0      :     0.006459  f :     0.053641
      f+1     :     0.009016
      f-1     :     0.006669
      f+2     :     0.006209
      f-2     :     0.009581
      f+3     :     0.006662
      f-3     :     0.009046
  2 C s       :     2.765882  s :     2.765882
      pz      :     0.996342  p :     3.021931
      px      :     1.023852
      py      :     1.001737
      dz2     :     0.084106  d :     0.428758
      dxz     :     0.088732
      dyz     :     0.084329
      dx2y2   :     0.068553
      dxy     :     0.103038
      f0      :     0.006306  f :     0.050430
      f+1     :     0.008035
      f-1     :     0.006369
      f+2     :     0.008448
      f-2     :     0.005824
      f+3     :     0.010103
      f-3     :     0.005346
  3 C s       :     2.774304  s :     2.774304
      pz      :     1.015112  p :     3.038725
      px      :     0.997400
      py      :     1.026213
      dz2     :     0.083604  d :     0.398865
      dxz     :     0.099015
      dyz     :     0.060234
      dx2y2   :     0.071534
      dxy     :     0.084478
      f0      :     0.005988  f :     0.044625
      f+1     :     0.008517
      f-1     :     0.005660
      f+2     :     0.005694
      f-2     :     0.006635
      f+3     :     0.006662
      f-3     :     0.005468
  4 C s       :     2.805226  s :     2.805226
      pz      :     1.008637  p :     3.017552
      px      :     0.992934
      py      :     1.015980
      dz2     :     0.094791  d :     0.377314
      dxz     :     0.070528
      dyz     :     0.040085
      dx2y2   :     0.085893
      dxy     :     0.086018
      f0      :     0.004441  f :     0.040785
      f+1     :     0.004906
      f-1     :     0.004981
      f+2     :     0.007923
      f-2     :     0.005999
      f+3     :     0.006518
      f-3     :     0.006017
  5 H s       :     0.802427  s :     0.802427
      pz      :     0.026645  p :     0.071191
      px      :     0.016580
      py      :     0.027966
  6 H s       :     0.805301  s :     0.805301
      pz      :     0.014243  p :     0.063528
      px      :     0.032707
      py      :     0.016578
  7 H s       :     0.800230  s :     0.800230
      pz      :     0.030484  p :     0.065342
      px      :     0.016693
      py      :     0.018165
  8 H s       :     0.799426  s :     0.799426
      pz      :     0.013216  p :     0.059617
      px      :     0.012461
      py      :     0.033939
  9 H s       :     0.795521  s :     0.795521
      pz      :     0.026004  p :     0.060651
      px      :     0.014998
      py      :     0.019649
 10 H s       :     0.794648  s :     0.794648
      pz      :     0.015273  p :     0.071450
      px      :     0.022658
      py      :     0.033519
 11 H s       :     0.804106  s :     0.804106
      pz      :     0.015254  p :     0.067318
      px      :     0.018861
      py      :     0.033204
 12 H s       :     0.804439  s :     0.804439
      pz      :     0.028878  p :     0.073837
      px      :     0.023444
      py      :     0.021514
 13 H s       :     0.805805  s :     0.805805
      pz      :     0.014798  p :     0.064439
      px      :     0.017087
      py      :     0.032554
 14 H s       :     0.807232  s :     0.807232
      pz      :     0.035755  p :     0.064939
      px      :     0.013988
      py      :     0.015196
 15 C s       :     2.768844  s :     2.768844
      pz      :     0.995654  p :     3.023974
      px      :     1.028498
      py      :     0.999822
      dz2     :     0.101763  d :     0.424245
      dxz     :     0.073226
      dyz     :     0.108222
      dx2y2   :     0.050893
      dxy     :     0.090141
      f0      :     0.007387  f :     0.047783
      f+1     :     0.007276
      f-1     :     0.010763
      f+2     :     0.005217
      f-2     :     0.006759
      f+3     :     0.004449
      f-3     :     0.005933
 16 C s       :     2.787903  s :     2.787903
      pz      :     0.998931  p :     3.021259
      px      :     1.020660
      py      :     1.001667
      dz2     :     0.094058  d :     0.411629
      dxz     :     0.079115
      dyz     :     0.094490
      dx2y2   :     0.054156
      dxy     :     0.089809
      f0      :     0.007685  f :     0.045979
      f+1     :     0.006908
      f-1     :     0.010518
      f+2     :     0.005507
      f-2     :     0.004987
      f+3     :     0.004812
      f-3     :     0.005561
 17 C s       :     2.792642  s :     2.792642
      pz      :     0.983388  p :     3.035919
      px      :     1.048535
      py      :     1.003996
      dz2     :     0.061860  d :     0.396354
      dxz     :     0.098021
      dyz     :     0.100415
      dx2y2   :     0.067345
      dxy     :     0.068714
      f0      :     0.007527  f :     0.042637
      f+1     :     0.003514
      f-1     :     0.008623
      f+2     :     0.006228
      f-2     :     0.005845
      f+3     :     0.005650
      f-3     :     0.005250
 18 C s       :     2.799298  s :     2.799298
      pz      :     0.982534  p :     3.021992
      px      :     1.042909
      py      :     0.996550
      dz2     :     0.108590  d :     0.384210
      dxz     :     0.058439
      dyz     :     0.089570
      dx2y2   :     0.054632
      dxy     :     0.072979
      f0      :     0.006311  f :     0.041158
      f+1     :     0.007881
      f-1     :     0.007462
      f+2     :     0.007182
      f-2     :     0.005235
      f+3     :     0.003971
      f-3     :     0.003116
 19 C s       :     2.767782  s :     2.767782
      pz      :     0.999343  p :     3.034560
      px      :     1.033482
      py      :     1.001735
      dz2     :     0.060842  d :     0.399678
      dxz     :     0.094447
      dyz     :     0.094888
      dx2y2   :     0.079369
      dxy     :     0.070132
      f0      :     0.007750  f :     0.046576
      f+1     :     0.002963
      f-1     :     0.010559
      f+2     :     0.007411
      f-2     :     0.005181
      f+3     :     0.007197
      f-3     :     0.005516
 20 H s       :     0.802944  s :     0.802944
      pz      :     0.018568  p :     0.068659
      px      :     0.026955
      py      :     0.023136
 21 H s       :     0.799600  s :     0.799600
      pz      :     0.016960  p :     0.068521
      px      :     0.032636
      py      :     0.018925
 22 H s       :     0.802591  s :     0.802591
      pz      :     0.015217  p :     0.058313
      px      :     0.028901
      py      :     0.014195
 23 H s       :     0.803337  s :     0.803337
      pz      :     0.015707  p :     0.064461
      px      :     0.026075
      py      :     0.022679
 24 H s       :     0.806491  s :     0.806491
      pz      :     0.023073  p :     0.074220
      px      :     0.030953
      py      :     0.020193
 25 H s       :     0.804832  s :     0.804832
      pz      :     0.022358  p :     0.058070
      px      :     0.024224
      py      :     0.011488
 26 H s       :     0.804209  s :     0.804209
      pz      :     0.012278  p :     0.059749
      px      :     0.019990
      py      :     0.027481
 27 H s       :     0.805241  s :     0.805241
      pz      :     0.015950  p :     0.071132
      px      :     0.036974
      py      :     0.018207
 28 H s       :     0.805393  s :     0.805393
      pz      :     0.021793  p :     0.077292
      px      :     0.034759
      py      :     0.020741
 29 H s       :     0.798673  s :     0.798673
      pz      :     0.023646  p :     0.066887
      px      :     0.028000
      py      :     0.015241
 30 C s       :     2.770789  s :     2.770789
      pz      :     0.997820  p :     3.035641
      px      :     1.028319
      py      :     1.009501
      dz2     :     0.106586  d :     0.405897
      dxz     :     0.073122
      dyz     :     0.084411
      dx2y2   :     0.105139
      dxy     :     0.036639
      f0      :     0.008522  f :     0.044878
      f+1     :     0.006293
      f-1     :     0.007283
      f+2     :     0.005961
      f-2     :     0.008198
      f+3     :     0.004828
      f-3     :     0.003793
 31 C s       :     2.785370  s :     2.785370
      pz      :     1.002507  p :     3.031341
      px      :     1.021743
      py      :     1.007092
      dz2     :     0.081269  d :     0.398425
      dxz     :     0.062075
      dyz     :     0.101185
      dx2y2   :     0.059847
      dxy     :     0.094050
      f0      :     0.006180  f :     0.043251
      f+1     :     0.005465
      f-1     :     0.007466
      f+2     :     0.006011
      f-2     :     0.006526
      f+3     :     0.006097
      f-3     :     0.005505
 32 C s       :     2.782834  s :     2.782834
      pz      :     0.994382  p :     3.033604
      px      :     1.012865
      py      :     1.026357
      dz2     :     0.092606  d :     0.390588
      dxz     :     0.075395
      dyz     :     0.074780
      dx2y2   :     0.089141
      dxy     :     0.058665
      f0      :     0.007535  f :     0.042603
      f+1     :     0.007941
      f-1     :     0.007736
      f+2     :     0.004181
      f-2     :     0.004607
      f+3     :     0.004584
      f-3     :     0.006019
 33 C s       :     2.772130  s :     2.772130
      pz      :     0.981783  p :     3.027541
      px      :     1.028159
      py      :     1.017600
      dz2     :     0.092297  d :     0.402264
      dxz     :     0.081526
      dyz     :     0.082659
      dx2y2   :     0.072052
      dxy     :     0.073731
      f0      :     0.007407  f :     0.044617
      f+1     :     0.006439
      f-1     :     0.009319
      f+2     :     0.005622
      f-2     :     0.004929
      f+3     :     0.006254
      f-3     :     0.004647
 34 C s       :     2.773061  s :     2.773061
      pz      :     1.000769  p :     3.026446
      px      :     1.017194
      py      :     1.008483
      dz2     :     0.078972  d :     0.419149
      dxz     :     0.100736
      dyz     :     0.082620
      dx2y2   :     0.063929
      dxy     :     0.092893
      f0      :     0.007068  f :     0.046621
      f+1     :     0.007020
      f-1     :     0.006924
      f+2     :     0.007320
      f-2     :     0.005805
      f+3     :     0.004545
      f-3     :     0.007939
 35 H s       :     0.803941  s :     0.803941
      pz      :     0.015155  p :     0.068364
      px      :     0.016746
      py      :     0.036463
 36 H s       :     0.798884  s :     0.798884
      pz      :     0.017260  p :     0.071709
      px      :     0.037298
      py      :     0.017152
 37 H s       :     0.801981  s :     0.801981
      pz      :     0.015881  p :     0.066359
      px      :     0.026205
      py      :     0.024274
 38 H s       :     0.804378  s :     0.804378
      pz      :     0.029000  p :     0.065037
      px      :     0.014996
      py      :     0.021041
 39 H s       :     0.814364  s :     0.814364
      pz      :     0.021998  p :     0.081577
      px      :     0.018892
      py      :     0.040687
 40 H s       :     0.801910  s :     0.801910
      pz      :     0.015269  p :     0.061679
      px      :     0.030351
      py      :     0.016059
 41 H s       :     0.804221  s :     0.804221
      pz      :     0.020514  p :     0.077849
      px      :     0.025426
      py      :     0.031909
 42 H s       :     0.802976  s :     0.802976
      pz      :     0.019201  p :     0.067254
      px      :     0.033154
      py      :     0.014900
 43 H s       :     0.802006  s :     0.802006
      pz      :     0.029878  p :     0.073655
      px      :     0.025101
      py      :     0.018677
 44 H s       :     0.803727  s :     0.803727
      pz      :     0.014971  p :     0.057954
      px      :     0.022780
      py      :     0.020204
 45 C s       :     2.775016  s :     2.775016
      pz      :     1.036292  p :     3.034048
      px      :     0.992403
      py      :     1.005354
      dz2     :     0.063077  d :     0.393083
      dxz     :     0.072463
      dyz     :     0.079123
      dx2y2   :     0.093869
      dxy     :     0.084551
      f0      :     0.004304  f :     0.045493
      f+1     :     0.007844
      f-1     :     0.004501
      f+2     :     0.005317
      f-2     :     0.005616
      f+3     :     0.008945
      f-3     :     0.008967
 46 C s       :     2.768154  s :     2.768154
      pz      :     1.020546  p :     3.015091
      px      :     0.989973
      py      :     1.004571
      dz2     :     0.087980  d :     0.448239
      dxz     :     0.061752
      dyz     :     0.082700
      dx2y2   :     0.124418
      dxy     :     0.091389
      f0      :     0.005445  f :     0.049359
      f+1     :     0.003214
      f-1     :     0.006413
      f+2     :     0.008705
      f-2     :     0.006763
      f+3     :     0.009070
      f-3     :     0.009750
 47 C s       :     2.750618  s :     2.750618
      pz      :     1.041104  p :     3.032820
      px      :     0.984068
      py      :     1.007648
      dz2     :     0.055111  d :     0.422899
      dxz     :     0.068466
      dyz     :     0.091460
      dx2y2   :     0.105865
      dxy     :     0.101997
      f0      :     0.005400  f :     0.046724
      f+1     :     0.005264
      f-1     :     0.004704
      f+2     :     0.005833
      f-2     :     0.005849
      f+3     :     0.007952
      f-3     :     0.011722
 48 C s       :     2.783857  s :     2.783857
      pz      :     1.042085  p :     3.033867
      px      :     0.984178
      py      :     1.007604
      dz2     :     0.039401  d :     0.401848
      dxz     :     0.095536
      dyz     :     0.076346
      dx2y2   :     0.102238
      dxy     :     0.088327
      f0      :     0.003689  f :     0.043955
      f+1     :     0.004986
      f-1     :     0.004841
      f+2     :     0.006815
      f-2     :     0.004265
      f+3     :     0.010183
      f-3     :     0.009177
 49 C s       :     2.795845  s :     2.795845
      pz      :     1.026898  p :     3.014990
      px      :     0.994539
      py      :     0.993553
      dz2     :     0.068619  d :     0.388643
      dxz     :     0.064526
      dyz     :     0.066981
      dx2y2   :     0.087557
      dxy     :     0.100961
      f0      :     0.006698  f :     0.042894
      f+1     :     0.003184
      f-1     :     0.004523
      f+2     :     0.005780
      f-2     :     0.006341
      f+3     :     0.009077
      f-3     :     0.007290
 50 H s       :     0.799233  s :     0.799233
      pz      :     0.022502  p :     0.063268
      px      :     0.013532
      py      :     0.027234
 51 H s       :     0.805781  s :     0.805781
      pz      :     0.036402  p :     0.079925
      px      :     0.023398
      py      :     0.020125
 52 H s       :     0.800753  s :     0.800753
      pz      :     0.017437  p :     0.059387
      px      :     0.029419
      py      :     0.012532
 53 H s       :     0.804979  s :     0.804979
      pz      :     0.034809  p :     0.065162
      px      :     0.015807
      py      :     0.014545
 54 H s       :     0.792162  s :     0.792162
      pz      :     0.034710  p :     0.074741
      px      :     0.019790
      py      :     0.020241
 55 H s       :     0.802830  s :     0.802830
      pz      :     0.029052  p :     0.079076
      px      :     0.020299
      py      :     0.029725
 56 H s       :     0.806545  s :     0.806545
      pz      :     0.026100  p :     0.069513
      px      :     0.018219
      py      :     0.025194
 57 H s       :     0.806339  s :     0.806339
      pz      :     0.027745  p :     0.064147
      px      :     0.022102
      py      :     0.014300
 58 H s       :     0.802494  s :     0.802494
      pz      :     0.037366  p :     0.070322
      px      :     0.017101
      py      :     0.015855
 59 H s       :     0.800427  s :     0.800427
      pz      :     0.022057  p :     0.059538
      px      :     0.021624
      py      :     0.015857
 60 C s       :     2.766131  s :     2.766131
      pz      :     1.006843  p :     3.019023
      px      :     0.998841
      py      :     1.013339
      dz2     :     0.082136  d :     0.437259
      dxz     :     0.078593
      dyz     :     0.098592
      dx2y2   :     0.084425
      dxy     :     0.093512
      f0      :     0.006333  f :     0.050547
      f+1     :     0.007655
      f-1     :     0.007198
      f+2     :     0.006806
      f-2     :     0.007033
      f+3     :     0.006421
      f-3     :     0.009101
 61 C s       :     2.750873  s :     2.750873
      pz      :     1.002036  p :     3.016948
      px      :     1.008518
      py      :     1.006395
      dz2     :     0.107539  d :     0.456705
      dxz     :     0.078694
      dyz     :     0.045095
      dx2y2   :     0.123324
      dxy     :     0.102052
      f0      :     0.007460  f :     0.053555
      f+1     :     0.006131
      f-1     :     0.003644
      f+2     :     0.007824
      f-2     :     0.009498
      f+3     :     0.009636
      f-3     :     0.009364
 62 C s       :     2.751288  s :     2.751288
      pz      :     1.012079  p :     3.022111
      px      :     1.006993
      py      :     1.003039
      dz2     :     0.084736  d :     0.456371
      dxz     :     0.105508
      dyz     :     0.085681
      dx2y2   :     0.067808
      dxy     :     0.112638
      f0      :     0.008224  f :     0.054099
      f+1     :     0.008922
      f-1     :     0.005710
      f+2     :     0.007089
      f-2     :     0.008648
      f+3     :     0.009451
      f-3     :     0.006055
 63 C s       :     2.769161  s :     2.769161
      pz      :     1.018255  p :     3.025210
      px      :     0.990044
      py      :     1.016911
      dz2     :     0.096795  d :     0.412246
      dxz     :     0.067712
      dyz     :     0.075914
      dx2y2   :     0.068031
      dxy     :     0.103795
      f0      :     0.005616  f :     0.048253
      f+1     :     0.006609
      f-1     :     0.008042
      f+2     :     0.009207
      f-2     :     0.005656
      f+3     :     0.008068
      f-3     :     0.005057
 64 C s       :     2.789004  s :     2.789004
      pz      :     1.017597  p :     3.011540
      px      :     0.987459
      py      :     1.006484
      dz2     :     0.082459  d :     0.409557
      dxz     :     0.105882
      dyz     :     0.049019
      dx2y2   :     0.106458
      dxy     :     0.065740
      f0      :     0.005556  f :     0.046175
      f+1     :     0.007471
      f-1     :     0.005290
      f+2     :     0.007788
      f-2     :     0.006740
      f+3     :     0.005065
      f-3     :     0.008265
 65 H s       :     0.804980  s :     0.804980
      pz      :     0.018608  p :     0.071901
      px      :     0.032633
      py      :     0.020660
 66 H s       :     0.801908  s :     0.801908
      pz      :     0.023377  p :     0.056095
      px      :     0.013036
      py      :     0.019683
 67 H s       :     0.793084  s :     0.793084
      pz      :     0.035221  p :     0.064277
      px      :     0.014687
      py      :     0.014368
 68 H s       :     0.799124  s :     0.799124
      pz      :     0.017595  p :     0.067934
      px      :     0.015824
      py      :     0.034515
 69 H s       :     0.798880  s :     0.798880
      pz      :     0.025448  p :     0.067922
      px      :     0.021100
      py      :     0.021374
 70 H s       :     0.797044  s :     0.797044
      pz      :     0.017714  p :     0.066399
      px      :     0.020157
      py      :     0.028527
 71 H s       :     0.804854  s :     0.804854
      pz      :     0.015999  p :     0.069228
      px      :     0.025120
      py      :     0.028109
 72 H s       :     0.799776  s :     0.799776
      pz      :     0.030835  p :     0.068711
      px      :     0.015702
      py      :     0.022175
 73 H s       :     0.799660  s :     0.799660
      pz      :     0.013498  p :     0.057760
      px      :     0.012005
      py      :     0.032258
 74 H s       :     0.801511  s :     0.801511
      pz      :     0.029220  p :     0.063873
      px      :     0.020169
      py      :     0.014484
 75 C s       :     2.767318  s :     2.767318
      pz      :     1.028234  p :     3.028532
      px      :     0.993811
      py      :     1.006487
      dz2     :     0.044738  d :     0.437167
      dxz     :     0.104418
      dyz     :     0.079905
      dx2y2   :     0.101891
      dxy     :     0.106214
      f0      :     0.003697  f :     0.048760
      f+1     :     0.005153
      f-1     :     0.007964
      f+2     :     0.005588
      f-2     :     0.006824
      f+3     :     0.007761
      f-3     :     0.011774
 76 C s       :     2.783489  s :     2.783489
      pz      :     1.017974  p :     3.022867
      px      :     0.997943
      py      :     1.006950
      dz2     :     0.085657  d :     0.416408
      dxz     :     0.066321
      dyz     :     0.062614
      dx2y2   :     0.103725
      dxy     :     0.098091
      f0      :     0.007107  f :     0.046646
      f+1     :     0.003851
      f-1     :     0.002798
      f+2     :     0.007434
      f-2     :     0.007320
      f+3     :     0.008163
      f-3     :     0.009973
 77 C s       :     2.795363  s :     2.795363
      pz      :     1.026101  p :     3.032731
      px      :     1.008022
      py      :     0.998608
      dz2     :     0.055737  d :     0.392549
      dxz     :     0.089453
      dyz     :     0.069821
      dx2y2   :     0.088379
      dxy     :     0.089159
      f0      :     0.004151  f :     0.042613
      f+1     :     0.007202
      f-1     :     0.004928
      f+2     :     0.005478
      f-2     :     0.004629
      f+3     :     0.008840
      f-3     :     0.007387
 78 C s       :     2.802925  s :     2.802925
      pz      :     1.026102  p :     3.028568
      px      :     1.002200
      py      :     1.000266
      dz2     :     0.071939  d :     0.380704
      dxz     :     0.072868
      dyz     :     0.060267
      dx2y2   :     0.083335
      dxy     :     0.092295
      f0      :     0.004994  f :     0.041227
      f+1     :     0.003273
      f-1     :     0.004420
      f+2     :     0.006066
      f-2     :     0.007505
      f+3     :     0.008295
      f-3     :     0.006674
 79 C s       :     2.781138  s :     2.781138
      pz      :     1.029345  p :     3.030472
      px      :     0.995680
      py      :     1.005447
      dz2     :     0.054481  d :     0.408948
      dxz     :     0.066449
      dyz     :     0.098717
      dx2y2   :     0.100826
      dxy     :     0.088475
      f0      :     0.004308  f :     0.045105
      f+1     :     0.005648
      f-1     :     0.005041
      f+2     :     0.006952
      f-2     :     0.005370
      f+3     :     0.008598
      f-3     :     0.009188
 80 H s       :     0.795669  s :     0.795669
      pz      :     0.024419  p :     0.065093
      px      :     0.024346
      py      :     0.016327
 81 H s       :     0.800309  s :     0.800309
      pz      :     0.026742  p :     0.063731
      px      :     0.021432
      py      :     0.015556
 82 H s       :     0.802052  s :     0.802052
      pz      :     0.034205  p :     0.059871
      px      :     0.012683
      py      :     0.012983
 83 H s       :     0.805209  s :     0.805209
      pz      :     0.018726  p :     0.064517
      px      :     0.016316
      py      :     0.029476
 84 H s       :     0.800682  s :     0.800682
      pz      :     0.032318  p :     0.067412
      px      :     0.020358
      py      :     0.014736
 85 H s       :     0.808285  s :     0.808285
      pz      :     0.021131  p :     0.062691
      px      :     0.016898
      py      :     0.024662
 86 H s       :     0.804888  s :     0.804888
      pz      :     0.021904  p :     0.066831
      px      :     0.024735
      py      :     0.020193
 87 H s       :     0.804348  s :     0.804348
      pz      :     0.034564  p :     0.061173
      px      :     0.014297
      py      :     0.012312
 88 H s       :     0.802923  s :     0.802923
      pz      :     0.024310  p :     0.068206
      px      :     0.015273
      py      :     0.028622
 89 H s       :     0.801399  s :     0.801399
      pz      :     0.031065  p :     0.061937
      px      :     0.014232
      py      :     0.016640


                      *****************************
                      * 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      6.2333     6.0000    -0.2333     3.9814     3.6618     0.3196
  1 C      6.2171     6.0000    -0.2171     3.9656     3.6548     0.3109
  2 C      6.1889     6.0000    -0.1889     3.9674     3.6579     0.3096
  3 C      6.2433     6.0000    -0.2433     4.0006     3.6865     0.3141
  4 C      6.2229     6.0000    -0.2229     3.9653     3.6390     0.3263
  5 H      0.8944     1.0000     0.1056     0.9844     0.9333     0.0510
  6 H      0.8812     1.0000     0.1188     0.9766     0.9260     0.0506
  7 H      0.8916     1.0000     0.1084     0.9741     0.9239     0.0502
  8 H      0.8895     1.0000     0.1105     0.9758     0.9229     0.0528
  9 H      0.8953     1.0000     0.1047     0.9797     0.9275     0.0522
 10 H      0.8968     1.0000     0.1032     0.9895     0.9388     0.0506
 11 H      0.8797     1.0000     0.1203     0.9764     0.9270     0.0493
 12 H      0.8873     1.0000     0.1127     0.9805     0.9319     0.0487
 13 H      0.8904     1.0000     0.1096     0.9773     0.9256     0.0517
 14 H      0.8878     1.0000     0.1122     0.9788     0.9279     0.0509
 15 C      6.2160     6.0000    -0.2160     3.9834     3.6728     0.3106
 16 C      6.2012     6.0000    -0.2012     3.9785     3.6618     0.3166
 17 C      6.2659     6.0000    -0.2659     3.9802     3.6541     0.3261
 18 C      6.2187     6.0000    -0.2187     3.9583     3.6339     0.3244
 19 C      6.1924     6.0000    -0.1924     4.0064     3.6998     0.3066
 20 H      0.8910     1.0000     0.1090     0.9780     0.9286     0.0495
 21 H      0.8958     1.0000     0.1042     0.9789     0.9284     0.0505
 22 H      0.8903     1.0000     0.1097     0.9755     0.9222     0.0533
 23 H      0.8900     1.0000     0.1100     0.9796     0.9284     0.0512
 24 H      0.8876     1.0000     0.1124     0.9759     0.9263     0.0496
 25 H      0.8880     1.0000     0.1120     0.9780     0.9229     0.0551
 26 H      0.8890     1.0000     0.1110     0.9777     0.9246     0.0530
 27 H      0.8906     1.0000     0.1094     0.9823     0.9317     0.0506
 28 H      0.8897     1.0000     0.1103     0.9834     0.9371     0.0463
 29 H      0.8907     1.0000     0.1093     0.9816     0.9322     0.0494
 30 C      6.2219     6.0000    -0.2219     3.9986     3.6843     0.3143
 31 C      6.2521     6.0000    -0.2521     4.0235     3.6955     0.3279
 32 C      6.2471     6.0000    -0.2471     3.9598     3.6363     0.3235
 33 C      6.1908     6.0000    -0.1908     3.9960     3.6809     0.3151
 34 C      6.2324     6.0000    -0.2324     4.0287     3.7104     0.3183
 35 H      0.8812     1.0000     0.1188     0.9787     0.9287     0.0501
 36 H      0.8810     1.0000     0.1190     0.9724     0.9231     0.0493
 37 H      0.8764     1.0000     0.1236     0.9735     0.9227     0.0508
 38 H      0.8754     1.0000     0.1246     0.9746     0.9238     0.0508
 39 H      0.9113     1.0000     0.0887     1.0022     0.9504     0.0518
 40 H      0.8852     1.0000     0.1148     0.9721     0.9197     0.0524
 41 H      0.8899     1.0000     0.1101     0.9827     0.9348     0.0479
 42 H      0.8805     1.0000     0.1195     0.9782     0.9289     0.0493
 43 H      0.8870     1.0000     0.1130     0.9762     0.9275     0.0487
 44 H      0.8953     1.0000     0.1047     0.9803     0.9265     0.0538
 45 C      6.2506     6.0000    -0.2506     4.0199     3.6999     0.3200
 46 C      6.2297     6.0000    -0.2297     3.9712     3.6517     0.3194
 47 C      6.1696     6.0000    -0.1696     4.0075     3.7001     0.3074
 48 C      6.2799     6.0000    -0.2799     4.0050     3.6781     0.3269
 49 C      6.1600     6.0000    -0.1600     3.9730     3.6508     0.3222
 50 H      0.8829     1.0000     0.1171     0.9741     0.9210     0.0531
 51 H      0.8856     1.0000     0.1144     0.9794     0.9341     0.0453
 52 H      0.8962     1.0000     0.1038     0.9731     0.9192     0.0539
 53 H      0.8990     1.0000     0.1010     0.9877     0.9342     0.0536
 54 H      0.8920     1.0000     0.1080     0.9767     0.9287     0.0479
 55 H      0.8900     1.0000     0.1100     0.9896     0.9427     0.0470
 56 H      0.8814     1.0000     0.1186     0.9761     0.9271     0.0491
 57 H      0.8935     1.0000     0.1065     0.9807     0.9270     0.0537
 58 H      0.8914     1.0000     0.1086     0.9812     0.9315     0.0496
 59 H      0.8978     1.0000     0.1022     0.9847     0.9302     0.0545
 60 C      6.2293     6.0000    -0.2293     3.9934     3.6815     0.3119
 61 C      6.2051     6.0000    -0.2051     3.9995     3.6940     0.3055
 62 C      6.1891     6.0000    -0.1891     3.9543     3.6468     0.3075
 63 C      6.2121     6.0000    -0.2121     4.0082     3.6961     0.3121
 64 C      6.2146     6.0000    -0.2146     3.9971     3.6778     0.3193
 65 H      0.8858     1.0000     0.1142     0.9814     0.9333     0.0481
 66 H      0.8964     1.0000     0.1036     0.9727     0.9182     0.0544
 67 H      0.8958     1.0000     0.1042     0.9789     0.9274     0.0514
 68 H      0.8885     1.0000     0.1115     0.9782     0.9291     0.0491
 69 H      0.9080     1.0000     0.0920     0.9865     0.9356     0.0509
 70 H      0.9056     1.0000     0.0944     0.9851     0.9344     0.0507
 71 H      0.8895     1.0000     0.1105     0.9887     0.9395     0.0492
 72 H      0.8973     1.0000     0.1027     0.9802     0.9304     0.0498
 73 H      0.8959     1.0000     0.1041     0.9782     0.9241     0.0541
 74 H      0.8875     1.0000     0.1125     0.9795     0.9284     0.0511
 75 C      6.1957     6.0000    -0.1957     3.9730     3.6618     0.3113
 76 C      6.2557     6.0000    -0.2557     4.0103     3.6867     0.3236
 77 C      6.2418     6.0000    -0.2418     3.9477     3.6181     0.3296
 78 C      6.2190     6.0000    -0.2190     3.9804     3.6524     0.3279
 79 C      6.2435     6.0000    -0.2435     4.0178     3.6996     0.3182
 80 H      0.8854     1.0000     0.1146     0.9740     0.9221     0.0519
 81 H      0.8819     1.0000     0.1181     0.9733     0.9224     0.0509
 82 H      0.8872     1.0000     0.1128     0.9722     0.9195     0.0527
 83 H      0.8830     1.0000     0.1170     0.9755     0.9240     0.0514
 84 H      0.8840     1.0000     0.1160     0.9730     0.9224     0.0506
 85 H      0.8938     1.0000     0.1062     0.9801     0.9246     0.0556
 86 H      0.8874     1.0000     0.1126     0.9751     0.9242     0.0508
 87 H      0.8730     1.0000     0.1270     0.9716     0.9195     0.0521
 88 H      0.8812     1.0000     0.1188     0.9730     0.9234     0.0495
 89 H      0.8837     1.0000     0.1163     0.9745     0.9224     0.0521

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9158 B(  0-C ,  4-C ) :   0.9027 B(  0-C ,  5-H ) :   0.9461 
B(  0-C ,  6-H ) :   0.9305 B(  1-C ,  2-C ) :   0.9053 B(  1-C ,  7-H ) :   0.9355 
B(  1-C ,  8-H ) :   0.9394 B(  2-C ,  3-C ) :   0.9158 B(  2-C ,  9-H ) :   0.9348 
B(  2-C , 10-H ) :   0.9482 B(  3-C ,  4-C ) :   0.9105 B(  3-C , 11-H ) :   0.9371 
B(  3-C , 12-H ) :   0.9482 B(  4-C , 13-H ) :   0.9337 B(  4-C , 14-H ) :   0.9371 
B( 15-C , 16-C ) :   0.9145 B( 15-C , 19-C ) :   0.9202 B( 15-C , 20-H ) :   0.9453 
B( 15-C , 21-H ) :   0.9437 B( 16-C , 17-C ) :   0.9158 B( 16-C , 22-H ) :   0.9344 
B( 16-C , 23-H ) :   0.9389 B( 17-C , 18-C ) :   0.8911 B( 17-C , 24-H ) :   0.9468 
B( 17-C , 25-H ) :   0.9279 B( 18-C , 19-C ) :   0.9127 B( 18-C , 26-H ) :   0.9354 
B( 18-C , 27-H ) :   0.9422 B( 19-C , 28-H ) :   0.9473 B( 19-C , 29-H ) :   0.9413 
B( 30-C , 31-C ) :   0.9190 B( 30-C , 34-C ) :   0.9225 B( 30-C , 35-H ) :   0.9391 
B( 30-C , 36-H ) :   0.9463 B( 31-C , 32-C ) :   0.9218 B( 31-C , 37-H ) :   0.9365 
B( 31-C , 38-H ) :   0.9335 B( 32-C , 33-C ) :   0.8985 B( 32-C , 39-H ) :   0.9431 
B( 32-C , 40-H ) :   0.9275 B( 33-C , 34-C ) :   0.9386 B( 33-C , 41-H ) :   0.9544 
B( 33-C , 42-H ) :   0.9343 B( 34-C , 43-H ) :   0.9455 B( 34-C , 44-H ) :   0.9278 
B( 45-C , 46-C ) :   0.9133 B( 45-C , 49-C ) :   0.9186 B( 45-C , 50-H ) :   0.9259 
B( 45-C , 51-H ) :   0.9513 B( 46-C , 47-C ) :   0.9266 B( 46-C , 52-H ) :   0.9321 
B( 46-C , 53-H ) :   0.9354 B( 47-C , 48-C ) :   0.9004 B( 47-C , 54-H ) :   0.9426 
B( 47-C , 55-H ) :   0.9451 B( 48-C , 49-C ) :   0.9183 B( 48-C , 56-H ) :   0.9389 
B( 48-C , 57-H ) :   0.9407 B( 49-C , 58-H ) :   0.9399 B( 49-C , 59-H ) :   0.9339 
B( 60-C , 61-C ) :   0.9256 B( 60-C , 64-C ) :   0.9183 B( 60-C , 65-H ) :   0.9454 
B( 60-C , 66-H ) :   0.9318 B( 61-C , 62-C ) :   0.9183 B( 61-C , 67-H ) :   0.9392 
B( 61-C , 68-H ) :   0.9409 B( 62-C , 63-C ) :   0.9035 B( 62-C , 69-H ) :   0.9402 
B( 62-C , 70-H ) :   0.9379 B( 63-C , 64-C ) :   0.9334 B( 63-C , 71-H ) :   0.9429 
B( 63-C , 72-H ) :   0.9411 B( 64-C , 73-H ) :   0.9311 B( 64-C , 74-H ) :   0.9363 
B( 75-C , 76-C ) :   0.9200 B( 75-C , 79-C ) :   0.9254 B( 75-C , 80-H ) :   0.9389 
B( 75-C , 81-H ) :   0.9392 B( 76-C , 77-C ) :   0.9101 B( 76-C , 82-H ) :   0.9356 
B( 76-C , 83-H ) :   0.9368 B( 77-C , 78-C ) :   0.8924 B( 77-C , 84-H ) :   0.9435 
B( 77-C , 85-H ) :   0.9195 B( 78-C , 79-C ) :   0.9265 B( 78-C , 86-H ) :   0.9370 
B( 78-C , 87-H ) :   0.9307 B( 79-C , 88-H ) :   0.9386 B( 79-C , 89-H ) :   0.9332 



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

Total time                : 1819.603 sec
Integral trafo            :   17.815 sec (  1.0%)
FC preparation            :   39.090 sec (  2.1%)
I/O of integrals          :    0.581 sec (  0.0%)
K(i,j) Operators          :  100.253 sec (  5.5%)
T(i,j) pair energies      :    8.249 sec (  0.5%)
V-calculation             :    0.125 sec (  0.0%)
V**(-1/2)                 :    0.838 sec (  0.0%)
Gamma(ia|P)               :   92.356 sec (  5.1%)
Gamma-Trafo               :    6.742 sec (  0.4%)
D(virtual)                :    2.761 sec (  0.2%)
D(internal)               :  257.808 sec ( 14.2%)
W(virtual)                :    5.511 sec (  0.3%)
W(internal)               :  593.165 sec ( 32.6%)
L(virtual)                :   92.258 sec (  5.1%)
L(internal)               :    3.346 sec (  0.2%)
G(D)                      :   23.535 sec (  1.3%)
G(Z)                      :   24.314 sec (  1.3%)
Z-Vector Solution         :   58.817 sec (  3.2%)
3-Index Derivative        :  128.842 sec (  7.1%)
2-Index Derivative        :    1.202 sec (  0.1%)
Separable Gradient (RIJ)  :   25.128 sec (  1.4%)
Separable Gradient (COSX) :  190.642 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.271068659 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00397222   0.03412759  -0.04040024
  1:  -0.03331448  -0.02620881   0.02309183
  2:   0.01245905   0.03089847   0.01348295
  3:  -0.02930620  -0.00717437   0.01199707
  4:  -0.00511033  -0.00177422   0.02835334
  5:  -0.00211311  -0.02401592  -0.00255526
  6:   0.01171122   0.00047872   0.00425401
  7:  -0.00572213   0.00331528   0.00287990
  8:  -0.00152433   0.01624038  -0.00301560
  9:   0.00806244  -0.01650219  -0.01117481
 10:   0.03520380  -0.00206377  -0.00563809
 11:  -0.00395816   0.00774388   0.00818660
 12:   0.01733429  -0.02005387  -0.02464285
 13:   0.00302243  -0.00534306  -0.01111501
 14:  -0.00285346   0.00936816   0.00585976
 15:   0.01446709   0.00479830   0.00703093
 16:   0.01292991   0.00393347   0.00862280
 17:  -0.03159755  -0.00323483  -0.00495235
 18:   0.00941813  -0.00285895   0.02339994
 19:  -0.04018868   0.00662477   0.05545682
 20:  -0.00970182   0.01099057  -0.00406517
 21:   0.00992737   0.00711839  -0.01119428
 22:  -0.02341669  -0.00624802  -0.00985338
 23:   0.00362051  -0.00513580   0.00561831
 24:   0.03217293  -0.00504179   0.01164795
 25:   0.00847621   0.00157000  -0.03288835
 26:  -0.01286732   0.01996759  -0.00930208
 27:  -0.01474131  -0.00805703  -0.00351667
 28:   0.04341126  -0.01487357  -0.02766923
 29:  -0.00210035  -0.00917353  -0.00772175
 30:   0.00194845  -0.01676607  -0.00654052
 31:   0.02336586  -0.00078285  -0.00423832
 32:   0.02778381   0.08190654   0.04462448
 33:   0.01249424   0.03742510  -0.03725178
 34:   0.03129840   0.01632460  -0.00697140
 35:   0.01288749   0.00715548  -0.00774192
 36:  -0.02442500  -0.00387464   0.01081387
 37:  -0.01004905   0.00796526   0.01059623
 38:   0.00437392  -0.00498694   0.00267456
 39:  -0.00412586  -0.05617256  -0.02599441
 40:  -0.01632106  -0.00606188  -0.00477702
 41:  -0.02889137  -0.03882296   0.02206964
 42:   0.00810704  -0.00654041  -0.00413045
 43:  -0.02274797  -0.00440705   0.02568675
 44:  -0.01682882  -0.01158826  -0.01880914
 45:  -0.04676698  -0.03381873   0.05992000
 46:   0.04777184   0.00925582   0.01319704
 47:  -0.04443699   0.03343957  -0.00868209
 48:   0.00635754   0.01797142   0.02235061
 49:   0.00995929   0.01693374   0.02594253
 50:   0.00365638  -0.00922485  -0.01448059
 51:   0.01594774   0.02537270  -0.05553540
 52:  -0.01728902  -0.00420329   0.00436095
 53:  -0.01133698  -0.00712138   0.00001682
 54:   0.01276954  -0.01100701  -0.04120588
 55:   0.01472848  -0.03641616   0.04563061
 56:   0.00074979  -0.00218622  -0.01765787
 57:   0.02179551  -0.00489557   0.00655000
 58:  -0.01896651   0.00906254  -0.00920260
 59:   0.00585995  -0.00433037  -0.03123183
 60:   0.00366848  -0.04071544  -0.03317513
 61:  -0.01050732   0.00801078  -0.03854840
 62:   0.01967295  -0.00098863   0.00836183
 63:  -0.03442319   0.01315172   0.00329377
 64:   0.00347385  -0.03888220   0.00174626
 65:  -0.02166563   0.01632756   0.01184518
 66:   0.01237314   0.01803899   0.01906052
 67:  -0.00214065   0.00887939  -0.00266579
 68:  -0.00604267   0.01407159   0.00597335
 69:   0.00810506   0.00127845  -0.01469438
 70:   0.01205299   0.00517406  -0.00398113
 71:   0.00469501  -0.01586918   0.00765834
 72:   0.00526582  -0.00087801   0.01716083
 73:  -0.00595007   0.02439390   0.01695536
 74:   0.01229803  -0.01135042   0.00037509
 75:   0.03992312   0.00356764  -0.00955474
 76:  -0.01695670   0.01050750   0.01968301
 77:  -0.00012122   0.00095936  -0.01151849
 78:   0.00642911   0.01569867   0.00240023
 79:  -0.02692515  -0.00616181  -0.02354259
 80:  -0.00210481  -0.00620387  -0.00775596
 81:  -0.00960685   0.00071249   0.00145234
 82:  -0.00300859  -0.00028151  -0.01976896
 83:   0.00154460  -0.00875545   0.00103259
 84:  -0.01058693  -0.00155173  -0.00299417
 85:   0.01022286  -0.01246209   0.01031752
 86:  -0.00038962  -0.00783559  -0.00582336
 87:   0.00626868   0.00463828   0.02414403
 88:  -0.00158746  -0.00529546   0.01060480
 89:   0.00626900   0.01269616   0.01161878

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.314038
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.271068658893
-------------------------   --------------------


                            ***************************************
                            *     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  = (34.532633, 42.031428 38.295560)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.14794      -0.04702       0.37118
Nuclear contribution   :      0.07230       0.13657      -0.28920
                        -----------------------------------------
Total Dipole Moment    :     -0.07564       0.08955       0.08198
                        -----------------------------------------
Magnitude (a.u.)       :      0.14304
Magnitude (Debye)      :      0.36359



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003632     0.002357     0.001748 
Rotational constants in MHz :   108.875212    70.673486    52.400490 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.081686     0.116253    -0.016559 
x,y,z [Debye]:     0.207629     0.295491    -0.042089 

 

                         *** 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  = (34.532633, 42.031428 38.295560)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.14936      -0.04756       0.37066
Nuclear contribution   :      0.07230       0.13657      -0.28920
                        -----------------------------------------
Total Dipole Moment    :     -0.07706       0.08901       0.08146
                        -----------------------------------------
Magnitude (a.u.)       :      0.14317
Magnitude (Debye)      :      0.36391



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003632     0.002357     0.001748 
Rotational constants in MHz :   108.875212    70.673486    52.400490 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.080904     0.116759    -0.017866 
x,y,z [Debye]:     0.205642     0.296779    -0.045411 

 

                           *** 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  = (34.532633, 42.031428 38.295560)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.14814      -0.06672       0.34581
Nuclear contribution   :      0.07230       0.13657      -0.28920
                        -----------------------------------------
Total Dipole Moment    :     -0.07584       0.06985       0.05661
                        -----------------------------------------
Magnitude (a.u.)       :      0.11762
Magnitude (Debye)      :      0.29897



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003632     0.002357     0.001748 
Rotational constants in MHz :   108.875212    70.673486    52.400490 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.060650     0.096156    -0.030179 
x,y,z [Debye]:     0.154161     0.244409    -0.076708 

 

Timings for individual modules:

Sum of individual times         ...     2078.895 sec (=  34.648 min)
GTO integral calculation        ...        5.604 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      250.123 sec (=   4.169 min)  12.0 %
MP2 module                      ...     1823.169 sec (=  30.386 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 45 seconds 478 msec
