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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  23.56  17.88  16.19  #1
| 14>   C  22.98  18.65  17.33  #2
| 15>   C  21.48  18.84  17.09  #3
| 16>   C  21.13  18.05  15.79  #4
| 17>   C  22.49  17.55  15.14  #5
| 18>   H  23.95  16.94  16.58  #6
| 19>   H  24.48  18.37  15.91  #7
| 20>   H  23.6  19.5  17.46  #8
| 21>   H  23.07  18.03  18.22  #9
| 22>   H  21.29  19.84  17.12  #10
| 23>   H  20.88  18.36  17.91  #11
| 24>   H  20.51  18.65  15.1  #12
| 25>   H  20.57  17.12  15.99  #13
| 26>   H  22.62  18.05  14.24  #14
| 27>   H  22.49  16.46  14.95  #15
| 28>   C  24.68  19.39  20.3  #16
| 29>   C  23.7  18.62  21.18  #17
| 30>   C  23.86  19.28  22.56  #18
| 31>   C  25.19  19.99  22.67  #19
| 32>   C  25.7  20.13  21.22  #20
| 33>   H  24.1  20.15  19.71  #21
| 34>   H  25.2  18.68  19.67  #22
| 35>   H  23.96  17.55  21.14  #23
| 36>   H  22.63  18.79  20.81  #24
| 37>   H  23.83  18.43  23.28  #25
| 38>   H  23.07  19.97  22.82  #26
| 39>   H  25.87  19.44  23.31  #27
| 40>   H  25.18  20.94  23.2  #28
| 41>   H  26.74  19.77  21.14  #29
| 42>   H  25.68  21.24  20.99  #30
| 43>   C  21.75  23.77  16.89  #31
| 44>   C  21.94  22.7  17.96  #32
| 45>   C  21.8  23.41  19.28  #33
| 46>   C  21.28  24.91  19.11  #34
| 47>   C  21.21  25.09  17.59  #35
| 48>   H  21.04  23.39  16.1  #36
| 49>   H  22.59  24.05  16.28  #37
| 50>   H  22.87  22.23  18  #38
| 51>   H  21.14  21.96  17.8  #39
| 52>   H  22.73  23.37  19.8  #40
| 53>   H  21.09  22.85  19.91  #41
| 54>   H  21.93  25.57  19.64  #42
| 55>   H  20.2  24.87  19.41  #43
| 56>   H  21.89  25.86  17.32  #44
| 57>   H  20.2  25.39  17.4  #45
| 58>   C  25.41  23.25  15.34  #46
| 59>   C  25.72  23.66  16.76  #47
| 60>   C  26.18  22.36  17.53  #48
| 61>   C  26.11  21.15  16.51  #49
| 62>   C  25.64  21.71  15.17  #50
| 63>   H  26.12  23.86  14.84  #51
| 64>   H  24.46  23.55  14.97  #52
| 65>   H  24.9  24.17  17.19  #53
| 66>   H  26.59  24.37  16.79  #54
| 67>   H  25.49  22.12  18.42  #55
| 68>   H  27.22  22.56  17.87  #56
| 69>   H  25.49  20.3  16.89  #57
| 70>   H  27.05  20.59  16.41  #58
| 71>   H  24.74  21.16  14.91  #59
| 72>   H  26.38  21.58  14.39  #60
| 73>   C  20.04  25.56  13.8  #61
| 74>   C  19.17  24.31  13.67  #62
| 75>   C  19.97  23.32  12.87  #63
| 76>   C  20.99  24.07  12.03  #64
| 77>   C  21.07  25.5  12.66  #65
| 78>   H  20.66  25.56  14.75  #66
| 79>   H  19.45  26.46  13.69  #67
| 80>   H  18.27  24.55  13.09  #68
| 81>   H  18.82  23.88  14.63  #69
| 82>   H  19.35  22.68  12.27  #70
| 83>   H  20.55  22.64  13.49  #71
| 84>   H  20.7  24.13  10.95  #72
| 85>   H  21.94  23.62  11.93  #73
| 86>   H  20.94  26.28  11.84  #74
| 87>   H  22.06  25.72  13.05  #75
| 88>   C  23.36  24.05  22.81  #76
| 89>   C  23.02  25.53  22.52  #77
| 90>   C  24.21  26.16  21.71  #78
| 91>   C  25.24  25.09  21.52  #79
| 92>   C  24.82  23.95  22.44  #80
| 93>   H  22.79  23.42  22.15  #81
| 94>   H  23.11  23.72  23.84  #82
| 95>   H  23  26.21  23.41  #83
| 96>   H  22.14  25.61  21.85  #84
| 97>   H  24.49  27.04  22.19  #85
| 98>   H  23.82  26.44  20.75  #86
| 99>   H  26.17  25.56  21.84  #87
|100>   H  25.47  24.77  20.51  #88
|101>   H  25.55  23.6  23.13  #89
|102>   H  24.76  23.17  21.71  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.560000   17.880000   16.190000
  C     22.980000   18.650000   17.330000
  C     21.480000   18.840000   17.090000
  C     21.130000   18.050000   15.790000
  C     22.490000   17.550000   15.140000
  H     23.950000   16.940000   16.580000
  H     24.480000   18.370000   15.910000
  H     23.600000   19.500000   17.460000
  H     23.070000   18.030000   18.220000
  H     21.290000   19.840000   17.120000
  H     20.880000   18.360000   17.910000
  H     20.510000   18.650000   15.100000
  H     20.570000   17.120000   15.990000
  H     22.620000   18.050000   14.240000
  H     22.490000   16.460000   14.950000
  C     24.680000   19.390000   20.300000
  C     23.700000   18.620000   21.180000
  C     23.860000   19.280000   22.560000
  C     25.190000   19.990000   22.670000
  C     25.700000   20.130000   21.220000
  H     24.100000   20.150000   19.710000
  H     25.200000   18.680000   19.670000
  H     23.960000   17.550000   21.140000
  H     22.630000   18.790000   20.810000
  H     23.830000   18.430000   23.280000
  H     23.070000   19.970000   22.820000
  H     25.870000   19.440000   23.310000
  H     25.180000   20.940000   23.200000
  H     26.740000   19.770000   21.140000
  H     25.680000   21.240000   20.990000
  C     21.750000   23.770000   16.890000
  C     21.940000   22.700000   17.960000
  C     21.800000   23.410000   19.280000
  C     21.280000   24.910000   19.110000
  C     21.210000   25.090000   17.590000
  H     21.040000   23.390000   16.100000
  H     22.590000   24.050000   16.280000
  H     22.870000   22.230000   18.000000
  H     21.140000   21.960000   17.800000
  H     22.730000   23.370000   19.800000
  H     21.090000   22.850000   19.910000
  H     21.930000   25.570000   19.640000
  H     20.200000   24.870000   19.410000
  H     21.890000   25.860000   17.320000
  H     20.200000   25.390000   17.400000
  C     25.410000   23.250000   15.340000
  C     25.720000   23.660000   16.760000
  C     26.180000   22.360000   17.530000
  C     26.110000   21.150000   16.510000
  C     25.640000   21.710000   15.170000
  H     26.120000   23.860000   14.840000
  H     24.460000   23.550000   14.970000
  H     24.900000   24.170000   17.190000
  H     26.590000   24.370000   16.790000
  H     25.490000   22.120000   18.420000
  H     27.220000   22.560000   17.870000
  H     25.490000   20.300000   16.890000
  H     27.050000   20.590000   16.410000
  H     24.740000   21.160000   14.910000
  H     26.380000   21.580000   14.390000
  C     20.040000   25.560000   13.800000
  C     19.170000   24.310000   13.670000
  C     19.970000   23.320000   12.870000
  C     20.990000   24.070000   12.030000
  C     21.070000   25.500000   12.660000
  H     20.660000   25.560000   14.750000
  H     19.450000   26.460000   13.690000
  H     18.270000   24.550000   13.090000
  H     18.820000   23.880000   14.630000
  H     19.350000   22.680000   12.270000
  H     20.550000   22.640000   13.490000
  H     20.700000   24.130000   10.950000
  H     21.940000   23.620000   11.930000
  H     20.940000   26.280000   11.840000
  H     22.060000   25.720000   13.050000
  C     23.360000   24.050000   22.810000
  C     23.020000   25.530000   22.520000
  C     24.210000   26.160000   21.710000
  C     25.240000   25.090000   21.520000
  C     24.820000   23.950000   22.440000
  H     22.790000   23.420000   22.150000
  H     23.110000   23.720000   23.840000
  H     23.000000   26.210000   23.410000
  H     22.140000   25.610000   21.850000
  H     24.490000   27.040000   22.190000
  H     23.820000   26.440000   20.750000
  H     26.170000   25.560000   21.840000
  H     25.470000   24.770000   20.510000
  H     25.550000   23.600000   23.130000
  H     24.760000   23.170000   21.710000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   44.521948   33.788303   30.594666
   1 C     6.0000    0    12.011   43.425907   35.243392   32.748954
   2 C     6.0000    0    12.011   40.591317   35.602440   32.295420
   3 C     6.0000    0    12.011   39.929913   34.109557   29.838776
   4 C     6.0000    0    12.011   42.499941   33.164694   28.610454
   5 H     1.0000    0     1.008   45.258941   32.011961   31.331659
   6 H     1.0000    0     1.008   46.260496   34.714269   30.065543
   7 H     1.0000    0     1.008   44.597537   36.849660   32.994618
   8 H     1.0000    0     1.008   43.595982   34.071762   34.430810
   9 H     1.0000    0     1.008   40.232269   37.492166   32.352111
  10 H     1.0000    0     1.008   39.457482   34.695372   33.844995
  11 H     1.0000    0     1.008   38.758283   35.243392   28.534865
  12 H     1.0000    0     1.008   38.871667   32.352111   30.216721
  13 H     1.0000    0     1.008   42.745605   34.109557   26.909700
  14 H     1.0000    0     1.008   42.499941   31.104892   28.251406
  15 C     6.0000    0    12.011   46.638441   36.641790   38.361441
  16 C     6.0000    0    12.011   44.786509   35.186701   40.024400
  17 C     6.0000    0    12.011   45.088866   36.433920   42.632222
  18 C     6.0000    0    12.011   47.602201   37.775625   42.840091
  19 C     6.0000    0    12.011   48.565962   38.040187   40.099989
  20 H     1.0000    0     1.008   45.542400   38.077982   37.246502
  21 H     1.0000    0     1.008   47.621099   35.300084   37.170913
  22 H     1.0000    0     1.008   45.277838   33.164694   39.948810
  23 H     1.0000    0     1.008   42.764502   35.507954   39.325201
  24 H     1.0000    0     1.008   45.032174   34.827653   43.992824
  25 H     1.0000    0     1.008   43.595982   37.737831   43.123550
  26 H     1.0000    0     1.008   48.887215   36.736276   44.049516
  27 H     1.0000    0     1.008   47.583304   39.570865   43.841646
  28 H     1.0000    0     1.008   50.531277   37.359886   39.948810
  29 H     1.0000    0     1.008   48.528167   40.137783   39.665352
  30 C     6.0000    0    12.011   41.101543   44.918790   31.917474
  31 C     6.0000    0    12.011   41.460591   42.896783   33.939481
  32 C     6.0000    0    12.011   41.196030   44.238489   36.433920
  33 C     6.0000    0    12.011   40.213372   47.073078   36.112666
  34 C     6.0000    0    12.011   40.081091   47.413229   33.240283
  35 H     1.0000    0     1.008   39.759838   44.200694   30.424591
  36 H     1.0000    0     1.008   42.688913   45.447914   30.764741
  37 H     1.0000    0     1.008   43.218037   42.008612   34.015070
  38 H     1.0000    0     1.008   39.948810   41.498386   33.637125
  39 H     1.0000    0     1.008   42.953475   44.162900   37.416577
  40 H     1.0000    0     1.008   39.854324   43.180242   37.624447
  41 H     1.0000    0     1.008   41.441694   48.320297   37.114221
  42 H     1.0000    0     1.008   38.172468   46.997489   36.679584
  43 H     1.0000    0     1.008   41.366105   48.868318   32.730057
  44 H     1.0000    0     1.008   38.172468   47.980147   32.881235
  45 C     6.0000    0    12.011   48.017941   43.936133   28.988399
  46 C     6.0000    0    12.011   48.603756   44.710920   31.671810
  47 C     6.0000    0    12.011   49.473030   42.254276   33.126899
  48 C     6.0000    0    12.011   49.340749   39.967708   31.199378
  49 C     6.0000    0    12.011   48.452578   41.025954   28.667145
  50 H     1.0000    0     1.008   49.359647   45.088866   28.043536
  51 H     1.0000    0     1.008   46.222701   44.503050   28.289200
  52 H     1.0000    0     1.008   47.054181   45.674681   32.484392
  53 H     1.0000    0     1.008   50.247818   46.052626   31.728502
  54 H     1.0000    0     1.008   48.169119   41.800742   34.808755
  55 H     1.0000    0     1.008   51.438345   42.632222   33.769406
  56 H     1.0000    0     1.008   48.169119   38.361441   31.917474
  57 H     1.0000    0     1.008   51.117092   38.909461   31.010406
  58 H     1.0000    0     1.008   46.751825   39.986605   28.175817
  59 H     1.0000    0     1.008   49.850975   40.780290   27.193159
  60 C     6.0000    0    12.011   37.870112   48.301400   26.078221
  61 C     6.0000    0    12.011   36.226050   45.939242   25.832556
  62 C     6.0000    0    12.011   37.737831   44.068413   24.320775
  63 C     6.0000    0    12.011   39.665352   45.485708   22.733405
  64 C     6.0000    0    12.011   39.816530   48.188016   23.923933
  65 H     1.0000    0     1.008   39.041742   48.301400   27.873460
  66 H     1.0000    0     1.008   36.755173   50.002154   25.870351
  67 H     1.0000    0     1.008   34.525296   46.392777   24.736515
  68 H     1.0000    0     1.008   35.564646   45.126660   27.646693
  69 H     1.0000    0     1.008   36.566201   42.858989   23.186940
  70 H     1.0000    0     1.008   38.833872   42.783400   25.492406
  71 H     1.0000    0     1.008   39.117331   45.599092   20.692501
  72 H     1.0000    0     1.008   41.460591   44.635331   22.544433
  73 H     1.0000    0     1.008   39.570865   49.662003   22.374357
  74 H     1.0000    0     1.008   41.687359   48.603756   24.660926
  75 C     6.0000    0    12.011   44.144002   45.447914   43.104653
  76 C     6.0000    0    12.011   43.501496   48.244708   42.556633
  77 C     6.0000    0    12.011   45.750270   49.435236   41.025954
  78 C     6.0000    0    12.011   47.696688   47.413229   40.666906
  79 C     6.0000    0    12.011   46.903003   45.258941   42.405454
  80 H     1.0000    0     1.008   43.066859   44.257386   41.857434
  81 H     1.0000    0     1.008   43.671571   44.824304   45.051071
  82 H     1.0000    0     1.008   43.463701   49.529722   44.238489
  83 H     1.0000    0     1.008   41.838537   48.395886   41.290516
  84 H     1.0000    0     1.008   46.279393   51.098195   41.933023
  85 H     1.0000    0     1.008   45.013277   49.964359   39.211817
  86 H     1.0000    0     1.008   49.454133   48.301400   41.271619
  87 H     1.0000    0     1.008   48.131325   46.808516   38.758283
  88 H     1.0000    0     1.008   48.282503   44.597537   43.709365
  89 H     1.0000    0     1.008   46.789619   43.784955   41.025954

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.492950099635     0.00000000     0.00000000
 C      2   1   0     1.530914759221   108.96257210     0.00000000
 C      3   2   1     1.560961242312   106.70488046     4.31439837
 C      1   2   3     1.535024429773   111.24719294     1.06179455
 H      1   2   3     1.089862376633   108.09611869   242.66258602
 H      1   2   3     1.079305332147   107.16319559   135.29923292
 H      2   1   3     1.060094335425   106.25843141   229.98856697
 H      2   1   3     1.088393311262   107.36613925   114.68088382
 H      3   2   1     1.018331969448   107.46169345   236.04060401
 H      3   2   1     1.123743743030   110.83882541   119.01587108
 H      4   3   2     1.104762417898   111.78494986   226.82817404
 H      4   3   2     1.103856874780   112.90755027   106.61118313
 H      5   1   2     1.037737924526   113.72420167   111.78031578
 H      5   1   2     1.106435718874   109.22325527   233.78901016
 C      9   2   1     2.961097769409   110.96073484   120.71712794
 C     16   9   2     1.525680176184    79.86975359   146.77090446
 C     17  16   9     1.538050714378   103.54026319   194.84899431
 C     18  17  16     1.511654722481   110.99983990   338.43932132
 C     19  18  17     1.543437721452   105.36482869    16.17513667
 H     16   9   2     1.123432240947    70.18980506    33.06667563
 H     16   9   2     1.082312339392    63.32385550   263.25277846
 H     17  16   9     1.101862060332   108.51734541    72.07098230
 H     17  16   9     1.144858069806   109.81501961   310.98100155
 H     18  17  16     1.114360803331   104.45383385   220.44213903
 H     18  17  16     1.080647953776   114.44477658   102.34438610
 H     19  18  17     1.083743512091   110.89533543   253.37462849
 H     19  18  17     1.087887861868   115.94550709   141.18411960
 H     20  19  18     1.103449137931   110.48419936   230.21626632
 H     20  19  18     1.133754823584   105.87631453   112.64359794
 C     10   3   2     3.963508546730   161.86618743    26.05476769
 C     31  10   3     1.525090161269    43.78671107   271.45770522
 C     32  31  10     1.505357100491   105.82587516   205.10344769
 C     33  32  31     1.596652748722   112.33516787     9.37050345
 C     34  33  32     1.532220610748   103.34815407   356.14609930
 H     31  10   3     1.128095740618    68.50559926   113.23035031
 H     31  10   3     1.075220907535   112.44526822    20.41615726
 H     32  31  10     1.042784733298   117.01619169    88.35482706
 H     32  31  10     1.101453585041   106.19809156   324.44861961
 H     33  32  31     1.066255128944   109.19765191   244.75766047
 H     33  32  31     1.102088925632   108.75437325   130.33197354
 H     34  33  32     1.067239429556   109.25368944   231.36778717
 H     34  33  32     1.121605991425   104.57323276   103.67548203
 H     35  34  33     1.062167595062   107.94383710   242.42566902
 H     35  34  33     1.070607304290   104.60013595   124.34420847
 C     37  31  10     3.078311225331   145.20932227   327.99461540
 C     46  37  31     1.510165553838    80.23330622   286.85812011
 C     47  46  37     1.579398619728   107.14194451   113.92079274
 C     48  47  46     1.584108582137   107.57331016   359.17712349
 C     49  48  47     1.526466507985   107.37499303     0.64693161
 H     46  37  31     1.061225706436   127.40077117   193.44610971
 H     46  37  31     1.062732327541    38.19061419   128.19366227
 H     47  46  37     1.057071426158   110.74717861   347.61210037
 H     47  46  37     1.123343224487   110.83556911   229.56290190
 H     48  47  46     1.151433888680   111.95415208   240.45692042
 H     48  47  46     1.112294924919   105.86338542   119.14110043
 H     49  48  47     1.118615215344   112.71652369   234.30917706
 H     49  48  47     1.098726535586   114.21184137   125.14399613
 H     50  49  48     1.086324076876   106.22758257   237.37829827
 H     50  49  48     1.083005078474   112.19867398   117.82195163
 C     36  31  10     3.316458954970   117.06693150   187.86206384
 C     61  36  31     1.528495992798    72.27274113   191.27540946
 C     62  61  36     1.503362896975   106.31455917   278.60357669
 C     63  62  61     1.519374871452   109.04899069   336.26668032
 C     61  36  31     1.537563006839   106.65862588    88.67733546
 H     61  36  31     1.134416149391    41.79230073   354.99080719
 H     61  36  31     1.081757828721   141.20109288   293.26675314
 H     62  61  36     1.097269337948   109.44740687   162.88251902
 H     62  61  36     1.108602724153   115.04013339    43.08572788
 H     63  62  61     1.074243920160   112.48366152   211.53774739
 H     63  62  61     1.087749971271   113.08544241    93.18939863
 H     64  63  62     1.119866063420   112.69205301   255.78119996
 H     64  63  62     1.055935604097   116.48552228   141.73112395
 H     65  61  36     1.139166361863   115.50154281   187.02027197
 H     65  61  36     1.086554186408   109.65386428   302.71339519
 C     40  33  32     3.149507898069   129.23154572   192.81942500
 C     76  40  33     1.545994825347    89.05034619   293.49229091
 C     77  76  40     1.571337010320   108.29813081   285.23120764
 C     78  77  76     1.497297565616   107.44923703   359.87266112
 C     76  40  33     1.509470105699    86.84200944   190.10969392
 H     76  40  33     1.075825264622    35.04270727    60.12614152
 H     76  40  33     1.110090086434   141.03420776    62.55314955
 H     77  76  40     1.120223192047   115.84928673   173.48404195
 H     77  76  40     1.108918391948   110.91126083    40.07763506
 H     78  77  76     1.040768946501   107.75828813   231.08406983
 H     78  77  76     1.073359212939   106.88576500   116.55923233
 H     79  78  77     1.090045870594   103.97661833   229.98472585
 H     79  78  77     1.084158659976   118.36450990   116.92241464
 H     80  76  40     1.063719887940   121.77446122   212.59077155
 H     80  76  40     1.070000000000    99.28160769   325.46338600

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.821266819920     0.00000000     0.00000000
 C      2   1   0     2.893009629305   108.96257210     0.00000000
 C      3   2   1     2.949789253635   106.70488046     4.31439837
 C      1   2   3     2.900775781150   111.24719294     1.06179455
 H      1   2   3     2.059541415501   108.09611869   242.66258602
 H      1   2   3     2.039591492638   107.16319559   135.29923292
 H      2   1   3     2.003287970074   106.25843141   229.98856697
 H      2   1   3     2.056765284277   107.36613925   114.68088382
 H      3   2   1     1.924368535674   107.46169345   236.04060401
 H      3   2   1     2.123567919035   110.83882541   119.01587108
 H      4   3   2     2.087698412876   111.78494986   226.82817404
 H      4   3   2     2.085987184381   112.90755027   106.61118313
 H      5   1   2     1.961040476138   113.72420167   111.78031578
 H      5   1   2     2.090860493460   109.22325527   233.78901016
 C      9   2   1     5.595663839948   110.96073484   120.71712794
 C     16   9   2     2.883117700940    79.86975359   146.77090446
 C     17  16   9     2.906494630257   103.54026319   194.84899431
 C     18  17  16     2.856613434538   110.99983990   338.43932132
 C     19  18  17     2.916674598307   105.36482869    16.17513667
 H     16   9   2     2.122979265408    70.18980506    33.06667563
 H     16   9   2     2.045273912814    63.32385550   263.25277846
 H     17  16   9     2.082217531386   108.51734541    72.07098230
 H     17  16   9     2.163468214143   109.81501961   310.98100155
 H     18  17  16     2.105836732672   104.45383385   220.44213903
 H     18  17  16     2.042128679819   114.44477658   102.34438610
 H     19  18  17     2.047978437267   110.89533543   253.37462849
 H     19  18  17     2.055810123348   115.94550709   141.18411960
 H     20  19  18     2.085216673401   110.48419936   230.21626632
 H     20  19  18     2.142486119586   105.87631453   112.64359794
 C     10   3   2     7.489945682776   161.86618743    26.05476769
 C     31  10   3     2.882002734337    43.78671107   271.45770522
 C     32  31  10     2.844712653683   105.82587516   205.10344769
 C     33  32  31     3.017236426056   112.33516787     9.37050345
 C     34  33  32     2.895477331063   103.34815407   356.14609930
 H     31  10   3     2.131792002611    68.50559926   113.23035031
 H     31  10   3     2.031873048707   112.44526822    20.41615726
 H     32  31  10     1.970577562568   117.01619169    88.35482706
 H     32  31  10     2.081445624954   106.19809156   324.44861961
 H     33  32  31     2.014930182594   109.19765191   244.75766047
 H     33  32  31     2.082646244671   108.75437325   130.33197354
 H     34  33  32     2.016790241184   109.25368944   231.36778717
 H     34  33  32     2.119528153958   104.57323276   103.67548203
 H     35  34  33     2.007205862993   107.94383710   242.42566902
 H     35  34  33     2.023154602085   104.60013595   124.34420847
 C     37  31  10     5.817165170851   145.20932227   327.99461540
 C     46  37  31     2.853799313636    80.23330622   286.85812011
 C     47  46  37     2.984630847580   107.14194451   113.92079274
 C     48  47  46     2.993531386633   107.57331016   359.17712349
 C     49  48  47     2.884603652695   107.37499303     0.64693161
 H     46  37  31     2.005425951441   127.40077117   193.44610971
 H     46  37  31     2.008273052717    38.19061419   128.19366227
 H     47  46  37     1.997575499432   110.74717861   347.61210037
 H     47  46  37     2.122811048676   110.83556911   229.56290190
 H     48  47  46     2.175894710921   111.95415208   240.45692042
 H     48  47  46     2.101932788247   105.86338542   119.14110043
 H     49  48  47     2.113876406238   112.71652369   234.30917706
 H     49  48  47     2.076292248329   114.21184137   125.14399613
 H     50  49  48     2.052854997980   106.22758257   237.37829827
 H     50  49  48     2.046582999961   112.19867398   117.82195163
 C     36  31  10     6.267199159284   117.06693150   187.86206384
 C     61  36  31     2.888438823185    72.27274113   191.27540946
 C     62  61  36     2.840944155181   106.31455917   278.60357669
 C     63  62  61     2.871202401806   109.04899069   336.26668032
 C     61  36  31     2.905572996574   106.65862588    88.67733546
 H     61  36  31     2.143735844247    41.79230073   354.99080719
 H     61  36  31     2.044226039509   141.20109288   293.26675314
 H     62  61  36     2.073538543870   109.44740687   162.88251902
 H     62  61  36     2.094955539969   115.04013339    43.08572788
 H     63  62  61     2.030026810132   112.48366152   211.53774739
 H     63  62  61     2.055549547883   113.08544241    93.18939863
 H     64  63  62     2.116240166536   112.69205301   255.78119996
 H     64  63  62     1.995429106800   116.48552228   141.73112395
 H     65  61  36     2.152712444896   115.50154281   187.02027197
 H     65  61  36     2.053289841976   109.65386428   302.71339519
 C     40  33  32     5.951707383973   129.23154572   192.81942500
 C     76  40  33     2.921506824365    89.05034619   293.49229091
 C     77  76  40     2.969396613599   108.29813081   285.23120764
 C     78  77  76     2.829482340001   107.44923703   359.87266112
 C     76  40  33     2.852485107113    86.84200944   190.10969392
 H     76  40  33     2.033015118090    35.04270727    60.12614152
 H     76  40  33     2.097766247342   141.03420776    62.55314955
 H     77  76  40     2.116915041836   115.84928673   173.48404195
 H     77  76  40     2.095552065650   110.91126083    40.07763506
 H     78  77  76     1.966768277576   107.75828813   231.08406983
 H     78  77  76     2.028354955775   106.88576500   116.55923233
 H     79  78  77     2.059888168835   103.97661833   229.98472585
 H     79  78  77     2.048762953073   118.36450990   116.92241464
 H     80  76  40     2.010139271413   121.77446122   212.59077155
 H     80  76  40     2.022006963296    99.28160769   325.46338600

---------------------
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 (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     90369
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    163707
          la=0 lb=0:  31624 shell pairs
          la=1 lb=0:  28444 shell pairs
          la=1 lb=1:   6456 shell pairs
          la=2 lb=0:  10561 shell pairs
          la=2 lb=1:   4688 shell pairs
          la=2 lb=2:    891 shell pairs
          la=3 lb=0:   4728 shell pairs
          la=3 lb=1:   2082 shell pairs
          la=3 lb=2:    742 shell pairs
          la=3 lb=3:    153 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=   3082.271098059147 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 126.4 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3082.2710980591 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                        ... 5.155e-05
Time for diagonalization                   ...    0.253 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.230 sec
Total time needed                          ...    0.495 sec

Time for model grid setup =    0.912 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                  ...    46594
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
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                  ...    94681
Total number of batches                      ...     1521
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1052
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                  ...   204045
Total number of batches                      ...     3234
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2267
UseSFitting                                  ... on

Time for X-Grid setup             =    4.525 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4052631651   0.000000000000 0.03284109  0.00042858  0.2198888 0.7000
  1  -1170.0460977653  -0.640834600114 0.02513514  0.00034363  0.1634894 0.7000
                               ***Turning on DIIS***
  2  -1170.4243740355  -0.378276270232 0.01864554  0.00022974  0.1210646 0.7000
  3  -1174.8195200845  -4.395146049042 0.04823164  0.00050223  0.0890831 0.0000
  4  -1170.9754223358   3.844097748729 0.00454010  0.00009092  0.0083393 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  -1171.22487877  -0.2494564368  0.000873  0.000873  0.002391  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19869581   0.0261829664  0.000372  0.000467  0.002687  0.000041
  7  -1171.19882270  -0.0001268925  0.000126  0.000274  0.001107  0.000015
  8  -1171.19884205  -0.0000193523  0.000042  0.000043  0.000279  0.000004
  9  -1171.19884324  -0.0000011862  0.000012  0.000012  0.000046  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.629802532 Eh
New exchange energy                            =   -177.629957679 Eh
Exchange energy change after final integration =     -0.000155147 Eh
Total energy after final integration           =  -1171.198998391 Eh
Final COS-X integration done in                =    45.699 sec

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

Total Energy       :        -1171.19899839 Eh          -31869.94498 eV

Components:
Nuclear Repulsion  :         3082.27109806 Eh           83872.86059 eV
Electronic Energy  :        -4253.47009645 Eh         -115742.80557 eV
One Electron Energy:        -7717.24370532 Eh         -209996.87726 eV
Two Electron Energy:         3463.77360887 Eh           94254.07168 eV
Max COSX asymmetry :            0.00000604 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2342.15231531 Eh          -63733.20463 eV
Kinetic Energy     :         1170.95331692 Eh           31863.25965 eV
Virial Ratio       :            2.00020981


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

  Last Energy change         ...   -6.3001e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0033e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2488e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4494e-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     -11.227083      -305.5045 
   1   2.0000     -11.216727      -305.2227 
   2   2.0000     -11.216407      -305.2140 
   3   2.0000     -11.216291      -305.2108 
   4   2.0000     -11.215822      -305.1980 
   5   2.0000     -11.214783      -305.1697 
   6   2.0000     -11.213655      -305.1391 
   7   2.0000     -11.213181      -305.1262 
   8   2.0000     -11.212610      -305.1106 
   9   2.0000     -11.211871      -305.0905 
  10   2.0000     -11.211731      -305.0867 
  11   2.0000     -11.211411      -305.0780 
  12   2.0000     -11.211380      -305.0772 
  13   2.0000     -11.210627      -305.0567 
  14   2.0000     -11.210307      -305.0480 
  15   2.0000     -11.207717      -304.9775 
  16   2.0000     -11.206777      -304.9519 
  17   2.0000     -11.206676      -304.9492 
  18   2.0000     -11.206673      -304.9491 
  19   2.0000     -11.206425      -304.9423 
  20   2.0000     -11.205238      -304.9100 
  21   2.0000     -11.204553      -304.8914 
  22   2.0000     -11.203383      -304.8595 
  23   2.0000     -11.202778      -304.8431 
  24   2.0000     -11.202159      -304.8262 
  25   2.0000     -11.201983      -304.8215 
  26   2.0000     -11.197317      -304.6945 
  27   2.0000     -11.196062      -304.6603 
  28   2.0000     -11.195831      -304.6541 
  29   2.0000     -11.193251      -304.5839 
  30   2.0000      -1.115583       -30.3566 
  31   2.0000      -1.112101       -30.2618 
  32   2.0000      -1.107484       -30.1362 
  33   2.0000      -1.106967       -30.1221 
  34   2.0000      -1.105582       -30.0844 
  35   2.0000      -1.101056       -29.9613 
  36   2.0000      -0.977131       -26.5891 
  37   2.0000      -0.972578       -26.4652 
  38   2.0000      -0.970409       -26.4062 
  39   2.0000      -0.964727       -26.2516 
  40   2.0000      -0.962424       -26.1889 
  41   2.0000      -0.960640       -26.1404 
  42   2.0000      -0.960566       -26.1383 
  43   2.0000      -0.958067       -26.0703 
  44   2.0000      -0.957244       -26.0479 
  45   2.0000      -0.951209       -25.8837 
  46   2.0000      -0.949383       -25.8340 
  47   2.0000      -0.948007       -25.7966 
  48   2.0000      -0.781803       -21.2739 
  49   2.0000      -0.777942       -21.1689 
  50   2.0000      -0.775839       -21.1117 
  51   2.0000      -0.774450       -21.0739 
  52   2.0000      -0.772279       -21.0148 
  53   2.0000      -0.769298       -20.9337 
  54   2.0000      -0.768073       -20.9003 
  55   2.0000      -0.767118       -20.8743 
  56   2.0000      -0.765048       -20.8180 
  57   2.0000      -0.764025       -20.7902 
  58   2.0000      -0.763205       -20.7679 
  59   2.0000      -0.757021       -20.5996 
  60   2.0000      -0.671709       -18.2781 
  61   2.0000      -0.661244       -17.9934 
  62   2.0000      -0.658675       -17.9235 
  63   2.0000      -0.652637       -17.7591 
  64   2.0000      -0.651242       -17.7212 
  65   2.0000      -0.649748       -17.6805 
  66   2.0000      -0.644975       -17.5507 
  67   2.0000      -0.642829       -17.4923 
  68   2.0000      -0.637970       -17.3601 
  69   2.0000      -0.633998       -17.2520 
  70   2.0000      -0.631661       -17.1884 
  71   2.0000      -0.629520       -17.1301 
  72   2.0000      -0.595839       -16.2136 
  73   2.0000      -0.583713       -15.8836 
  74   2.0000      -0.579846       -15.7784 
  75   2.0000      -0.576533       -15.6883 
  76   2.0000      -0.573291       -15.6000 
  77   2.0000      -0.571256       -15.5447 
  78   2.0000      -0.570633       -15.5277 
  79   2.0000      -0.569089       -15.4857 
  80   2.0000      -0.566811       -15.4237 
  81   2.0000      -0.564358       -15.3570 
  82   2.0000      -0.561061       -15.2672 
  83   2.0000      -0.558035       -15.1849 
  84   2.0000      -0.490151       -13.3377 
  85   2.0000      -0.488630       -13.2963 
  86   2.0000      -0.487049       -13.2533 
  87   2.0000      -0.486620       -13.2416 
  88   2.0000      -0.484077       -13.1724 
  89   2.0000      -0.481705       -13.1078 
  90   2.0000      -0.480358       -13.0712 
  91   2.0000      -0.479810       -13.0563 
  92   2.0000      -0.477969       -13.0062 
  93   2.0000      -0.476387       -12.9631 
  94   2.0000      -0.475017       -12.9259 
  95   2.0000      -0.470486       -12.8026 
  96   2.0000      -0.469377       -12.7724 
  97   2.0000      -0.468569       -12.7504 
  98   2.0000      -0.467310       -12.7161 
  99   2.0000      -0.466275       -12.6880 
 100   2.0000      -0.464790       -12.6476 
 101   2.0000      -0.462198       -12.5771 
 102   2.0000      -0.459496       -12.5035 
 103   2.0000      -0.457154       -12.4398 
 104   2.0000      -0.455787       -12.4026 
 105   2.0000      -0.454271       -12.3613 
 106   2.0000      -0.451387       -12.2829 
 107   2.0000      -0.450872       -12.2688 
 108   2.0000      -0.447957       -12.1895 
 109   2.0000      -0.446805       -12.1582 
 110   2.0000      -0.442423       -12.0389 
 111   2.0000      -0.442052       -12.0288 
 112   2.0000      -0.440223       -11.9791 
 113   2.0000      -0.438561       -11.9339 
 114   2.0000      -0.438080       -11.9208 
 115   2.0000      -0.435649       -11.8546 
 116   2.0000      -0.431909       -11.7528 
 117   2.0000      -0.431065       -11.7299 
 118   2.0000      -0.426451       -11.6043 
 119   2.0000      -0.416449       -11.3321 
 120   0.0000       0.101075         2.7504 
 121   0.0000       0.112965         3.0739 
 122   0.0000       0.122461         3.3323 
 123   0.0000       0.132825         3.6143 
 124   0.0000       0.134514         3.6603 
 125   0.0000       0.142902         3.8886 
 126   0.0000       0.145867         3.9692 
 127   0.0000       0.150576         4.0974 
 128   0.0000       0.154535         4.2051 
 129   0.0000       0.156605         4.2614 
 130   0.0000       0.160572         4.3694 
 131   0.0000       0.166517         4.5311 
 132   0.0000       0.166720         4.5367 
 133   0.0000       0.171035         4.6541 
 134   0.0000       0.172632         4.6976 
 135   0.0000       0.180916         4.9230 
 136   0.0000       0.181282         4.9329 
 137   0.0000       0.182953         4.9784 
 138   0.0000       0.186096         5.0639 
 139   0.0000       0.187413         5.0998 
 140   0.0000       0.192340         5.2338 
 141   0.0000       0.192994         5.2516 
 142   0.0000       0.195407         5.3173 
 143   0.0000       0.198860         5.4113 
 144   0.0000       0.201596         5.4857 
 145   0.0000       0.202930         5.5220 
 146   0.0000       0.206342         5.6149 
 147   0.0000       0.210433         5.7262 
 148   0.0000       0.212754         5.7893 
 149   0.0000       0.214846         5.8463 
 150   0.0000       0.218347         5.9415 
 151   0.0000       0.220466         5.9992 
 152   0.0000       0.221974         6.0402 
 153   0.0000       0.225960         6.1487 
 154   0.0000       0.233116         6.3434 
 155   0.0000       0.235664         6.4128 
 156   0.0000       0.236093         6.4244 
 157   0.0000       0.240585         6.5466 
 158   0.0000       0.241019         6.5585 
 159   0.0000       0.244257         6.6466 
 160   0.0000       0.248835         6.7711 
 161   0.0000       0.251466         6.8427 
 162   0.0000       0.255949         6.9647 
 163   0.0000       0.259734         7.0677 
 164   0.0000       0.263583         7.1725 
 165   0.0000       0.266240         7.2448 
 166   0.0000       0.268075         7.2947 
 167   0.0000       0.268556         7.3078 
 168   0.0000       0.271803         7.3961 
 169   0.0000       0.275129         7.4866 
 170   0.0000       0.278985         7.5916 
 171   0.0000       0.280995         7.6463 
 172   0.0000       0.283206         7.7064 
 173   0.0000       0.286248         7.7892 
 174   0.0000       0.289852         7.8873 
 175   0.0000       0.291623         7.9355 
 176   0.0000       0.292645         7.9633 
 177   0.0000       0.294209         8.0058 
 178   0.0000       0.296844         8.0775 
 179   0.0000       0.299123         8.1396 
 180   0.0000       0.300516         8.1774 
 181   0.0000       0.302235         8.2242 
 182   0.0000       0.306067         8.3285 
 183   0.0000       0.306928         8.3519 
 184   0.0000       0.308784         8.4024 
 185   0.0000       0.313697         8.5361 
 186   0.0000       0.315985         8.5984 
 187   0.0000       0.319162         8.6848 
 188   0.0000       0.322094         8.7646 
 189   0.0000       0.325599         8.8600 
 190   0.0000       0.326875         8.8947 
 191   0.0000       0.331965         9.0332 
 192   0.0000       0.339814         9.2468 
 193   0.0000       0.341780         9.3003 
 194   0.0000       0.343017         9.3340 
 195   0.0000       0.344343         9.3700 
 196   0.0000       0.346050         9.4165 
 197   0.0000       0.351460         9.5637 
 198   0.0000       0.355126         9.6635 
 199   0.0000       0.356821         9.7096 
 200   0.0000       0.359276         9.7764 
 201   0.0000       0.360459         9.8086 
 202   0.0000       0.364310         9.9134 
 203   0.0000       0.366203         9.9649 
 204   0.0000       0.367562        10.0019 
 205   0.0000       0.370200        10.0737 
 206   0.0000       0.371174        10.1001 
 207   0.0000       0.375834        10.2270 
 208   0.0000       0.379332        10.3221 
 209   0.0000       0.384750        10.4696 
 210   0.0000       0.388582        10.5738 
 211   0.0000       0.393290        10.7020 
 212   0.0000       0.395091        10.7510 
 213   0.0000       0.402237        10.9454 
 214   0.0000       0.402633        10.9562 
 215   0.0000       0.405721        11.0402 
 216   0.0000       0.411756        11.2045 
 217   0.0000       0.414177        11.2703 
 218   0.0000       0.418240        11.3809 
 219   0.0000       0.419788        11.4230 
 220   0.0000       0.423924        11.5356 
 221   0.0000       0.424838        11.5604 
 222   0.0000       0.429803        11.6955 
 223   0.0000       0.432041        11.7564 
 224   0.0000       0.435201        11.8424 
 225   0.0000       0.436883        11.8882 
 226   0.0000       0.440857        11.9963 
 227   0.0000       0.448305        12.1990 
 228   0.0000       0.449823        12.2403 
 229   0.0000       0.451452        12.2846 
 230   0.0000       0.454997        12.3811 
 231   0.0000       0.459939        12.5156 
 232   0.0000       0.463279        12.6065 
 233   0.0000       0.464802        12.6479 
 234   0.0000       0.467271        12.7151 
 235   0.0000       0.472768        12.8647 
 236   0.0000       0.476693        12.9715 
 237   0.0000       0.477799        13.0016 
 238   0.0000       0.481494        13.1021 
 239   0.0000       0.487865        13.2755 
 240   0.0000       0.491272        13.3682 
 241   0.0000       0.495682        13.4882 
 242   0.0000       0.501269        13.6402 
 243   0.0000       0.505016        13.7422 
 244   0.0000       0.507700        13.8152 
 245   0.0000       0.508518        13.8375 
 246   0.0000       0.515705        14.0331 
 247   0.0000       0.517301        14.0765 
 248   0.0000       0.520716        14.1694 
 249   0.0000       0.525603        14.3024 
 250   0.0000       0.527638        14.3578 
 251   0.0000       0.529682        14.4134 
 252   0.0000       0.530522        14.4362 
 253   0.0000       0.535683        14.5767 
 254   0.0000       0.539387        14.6775 
 255   0.0000       0.540983        14.7209 
 256   0.0000       0.544944        14.8287 
 257   0.0000       0.551278        15.0010 
 258   0.0000       0.552923        15.0458 
 259   0.0000       0.556133        15.1331 
 260   0.0000       0.558669        15.2021 
 261   0.0000       0.560759        15.2590 
 262   0.0000       0.561914        15.2904 
 263   0.0000       0.566642        15.4191 
 264   0.0000       0.569333        15.4923 
 265   0.0000       0.572288        15.5727 
 266   0.0000       0.572896        15.5893 
 267   0.0000       0.576183        15.6787 
 268   0.0000       0.577362        15.7108 
 269   0.0000       0.581098        15.8125 
 270   0.0000       0.582665        15.8551 
 271   0.0000       0.583979        15.8909 
 272   0.0000       0.584402        15.9024 
 273   0.0000       0.585646        15.9362 
 274   0.0000       0.588213        16.0061 
 275   0.0000       0.590125        16.0581 
 276   0.0000       0.593178        16.1412 
 277   0.0000       0.594481        16.1766 
 278   0.0000       0.598277        16.2800 
 279   0.0000       0.599770        16.3206 
 280   0.0000       0.602018        16.3818 
 281   0.0000       0.603031        16.4093 
 282   0.0000       0.605615        16.4796 
 283   0.0000       0.606275        16.4976 
 284   0.0000       0.606892        16.5144 
 285   0.0000       0.608394        16.5552 
 286   0.0000       0.610985        16.6257 
 287   0.0000       0.614794        16.7294 
 288   0.0000       0.617226        16.7956 
 289   0.0000       0.618856        16.8399 
 290   0.0000       0.621980        16.9249 
 291   0.0000       0.623599        16.9690 
 292   0.0000       0.626501        17.0480 
 293   0.0000       0.629016        17.1164 
 294   0.0000       0.629848        17.1390 
 295   0.0000       0.632634        17.2149 
 296   0.0000       0.633944        17.2505 
 297   0.0000       0.635787        17.3006 
 298   0.0000       0.638028        17.3616 
 299   0.0000       0.640887        17.4394 
 300   0.0000       0.642833        17.4924 
 301   0.0000       0.645202        17.5568 
 302   0.0000       0.648023        17.6336 
 303   0.0000       0.652249        17.7486 
 304   0.0000       0.654078        17.7984 
 305   0.0000       0.656215        17.8565 
 306   0.0000       0.660529        17.9739 
 307   0.0000       0.661227        17.9929 
 308   0.0000       0.664470        18.0812 
 309   0.0000       0.667692        18.1688 
 310   0.0000       0.670516        18.2457 
 311   0.0000       0.671102        18.2616 
 312   0.0000       0.672038        18.2871 
 313   0.0000       0.676063        18.3966 
 314   0.0000       0.679707        18.4958 
 315   0.0000       0.682236        18.5646 
 316   0.0000       0.685306        18.6481 
 317   0.0000       0.692350        18.8398 
 318   0.0000       0.693303        18.8657 
 319   0.0000       0.695276        18.9194 
 320   0.0000       0.696247        18.9458 
 321   0.0000       0.699344        19.0301 
 322   0.0000       0.701223        19.0812 
 323   0.0000       0.702418        19.1138 
 324   0.0000       0.707161        19.2428 
 325   0.0000       0.708321        19.2744 
 326   0.0000       0.709213        19.2987 
 327   0.0000       0.711397        19.3581 
 328   0.0000       0.715620        19.4730 
 329   0.0000       0.719258        19.5720 
 330   0.0000       0.721414        19.6307 
 331   0.0000       0.722829        19.6692 
 332   0.0000       0.728441        19.8219 
 333   0.0000       0.730689        19.8831 
 334   0.0000       0.732608        19.9353 
 335   0.0000       0.734438        19.9851 
 336   0.0000       0.737038        20.0558 
 337   0.0000       0.738174        20.0867 
 338   0.0000       0.743174        20.2228 
 339   0.0000       0.747179        20.3318 
 340   0.0000       0.748491        20.3675 
 341   0.0000       0.751170        20.4404 
 342   0.0000       0.755177        20.5494 
 343   0.0000       0.758598        20.6425 
 344   0.0000       0.759779        20.6746 
 345   0.0000       0.764215        20.7953 
 346   0.0000       0.767735        20.8911 
 347   0.0000       0.770977        20.9793 
 348   0.0000       0.772402        21.0181 
 349   0.0000       0.775092        21.0913 
 350   0.0000       0.781762        21.2728 
 351   0.0000       0.785271        21.3683 
 352   0.0000       0.789001        21.4698 
 353   0.0000       0.795890        21.6573 
 354   0.0000       0.800091        21.7716 
 355   0.0000       0.803417        21.8621 
 356   0.0000       0.810906        22.0659 
 357   0.0000       0.812870        22.1193 
 358   0.0000       0.819450        22.2984 
 359   0.0000       0.825675        22.4678 
 360   0.0000       0.832843        22.6628 
 361   0.0000       0.834813        22.7164 
 362   0.0000       0.835941        22.7471 
 363   0.0000       0.842168        22.9166 
 364   0.0000       0.847692        23.0669 
 365   0.0000       0.850665        23.1478 
 366   0.0000       0.859065        23.3763 
 367   0.0000       0.861052        23.4304 
 368   0.0000       0.864535        23.5252 
 369   0.0000       0.868136        23.6232 
 370   0.0000       0.870025        23.6746 
 371   0.0000       0.873397        23.7663 
 372   0.0000       0.874038        23.7838 
 373   0.0000       0.883627        24.0447 
 374   0.0000       0.884799        24.0766 
 375   0.0000       0.889678        24.2094 
 376   0.0000       0.893188        24.3049 
 377   0.0000       0.900156        24.4945 
 378   0.0000       0.903388        24.5824 
 379   0.0000       0.913212        24.8498 
 380   0.0000       0.916493        24.9390 
 381   0.0000       0.926190        25.2029 
 382   0.0000       0.932828        25.3835 
 383   0.0000       0.936533        25.4844 
 384   0.0000       0.940739        25.5988 
 385   0.0000       0.946170        25.7466 
 386   0.0000       0.951202        25.8835 
 387   0.0000       0.958267        26.0758 
 388   0.0000       0.960820        26.1452 
 389   0.0000       0.969964        26.3941 
 390   0.0000       0.976336        26.5675 
 391   0.0000       0.980258        26.6742 
 392   0.0000       0.983188        26.7539 
 393   0.0000       1.002001        27.2658 
 394   0.0000       1.007021        27.4024 
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 1149   0.0000       4.549099       123.7873 
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 1157   0.0000       4.595840       125.0592 
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 1187   0.0000       4.791037       130.3707 
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 1199   0.0000       4.865646       132.4010 
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 1207   0.0000       5.006748       136.2405 
 1208   0.0000       5.031150       136.9045 
 1209   0.0000       5.036021       137.0371 
 1210   0.0000       5.056599       137.5971 
 1211   0.0000       5.068917       137.9322 
 1212   0.0000       5.086050       138.3984 
 1213   0.0000       5.097517       138.7105 
 1214   0.0000       5.102423       138.8440 
 1215   0.0000       5.109054       139.0244 
 1216   0.0000       5.120300       139.3304 
 1217   0.0000       5.133007       139.6762 
 1218   0.0000       5.146792       140.0513 
 1219   0.0000       5.158485       140.3695 
 1220   0.0000       5.167624       140.6182 
 1221   0.0000       5.190636       141.2444 
 1222   0.0000       5.196275       141.3978 
 1223   0.0000       5.206531       141.6769 
 1224   0.0000       5.209496       141.7576 
 1225   0.0000       5.227755       142.2545 
 1226   0.0000       5.235221       142.4576 
 1227   0.0000       5.247570       142.7936 
 1228   0.0000       5.251752       142.9074 
 1229   0.0000       5.255259       143.0029 
 1230   0.0000       5.255970       143.0222 
 1231   0.0000       5.259584       143.1206 
 1232   0.0000       5.260765       143.1527 
 1233   0.0000       5.265937       143.2934 
 1234   0.0000       5.273889       143.5098 
 1235   0.0000       5.276293       143.5752 
 1236   0.0000       5.278029       143.6225 
 1237   0.0000       5.282791       143.7520 
 1238   0.0000       5.293526       144.0442 
 1239   0.0000       5.308183       144.4430 
 1240   0.0000       5.316931       144.6811 
 1241   0.0000       5.326536       144.9424 
 1242   0.0000       5.327628       144.9721 
 1243   0.0000       5.342072       145.3652 
 1244   0.0000       5.365324       145.9979 
 1245   0.0000       5.389093       146.6447 
 1246   0.0000       5.402566       147.0113 
 1247   0.0000       5.408246       147.1659 
 1248   0.0000       5.412869       147.2917 
 1249   0.0000       5.417612       147.4207 
 1250   0.0000       5.419068       147.4603 
 1251   0.0000       5.420390       147.4963 
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 1253   0.0000       5.435079       147.8960 
 1254   0.0000       5.439097       148.0053 
 1255   0.0000       5.453259       148.3907 
 1256   0.0000       5.459119       148.5502 
 1257   0.0000       5.462248       148.6353 
 1258   0.0000       5.474953       148.9811 
 1259   0.0000       5.487473       149.3217 
 1260   0.0000      23.276310       633.3806 
 1261   0.0000      23.302403       634.0906 
 1262   0.0000      23.310700       634.3164 
 1263   0.0000      23.338343       635.0686 
 1264   0.0000      23.347763       635.3249 
 1265   0.0000      23.375370       636.0761 
 1266   0.0000      23.546648       640.7369 
 1267   0.0000      23.564090       641.2115 
 1268   0.0000      23.589951       641.9152 
 1269   0.0000      23.593366       642.0081 
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 1271   0.0000      23.606042       642.3531 
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 1277   0.0000      23.655937       643.7108 
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 1280   0.0000      23.705684       645.0645 
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 1282   0.0000      23.723090       645.5381 
 1283   0.0000      23.727916       645.6694 
 1284   0.0000      23.731683       645.7719 
 1285   0.0000      23.750271       646.2777 
 1286   0.0000      23.769403       646.7983 
 1287   0.0000      23.795930       647.5202 
 1288   0.0000      23.816109       648.0693 
 1289   0.0000      23.837770       648.6587 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.197863
   1 C :   -0.111689
   2 C :   -0.113020
   3 C :   -0.195107
   4 C :   -0.141278
   5 H :    0.075574
   6 H :    0.083281
   7 H :    0.052201
   8 H :    0.064540
   9 H :    0.062004
  10 H :    0.079231
  11 H :    0.089941
  12 H :    0.084222
  13 H :    0.082373
  14 H :    0.084869
  15 C :   -0.149967
  16 C :   -0.186327
  17 C :   -0.136442
  18 C :   -0.177584
  19 C :   -0.156876
  20 H :    0.058850
  21 H :    0.080263
  22 H :    0.088610
  23 H :    0.083528
  24 H :    0.072487
  25 H :    0.090173
  26 H :    0.080413
  27 H :    0.084601
  28 H :    0.092833
  29 H :    0.074764
  30 C :   -0.210025
  31 C :   -0.086187
  32 C :   -0.194012
  33 C :   -0.115305
  34 C :   -0.180993
  35 H :    0.074707
  36 H :    0.082967
  37 H :    0.068976
  38 H :    0.081210
  39 H :    0.056664
  40 H :    0.082659
  41 H :    0.084927
  42 H :    0.076244
  43 H :    0.074225
  44 H :    0.101206
  45 C :   -0.155889
  46 C :   -0.182145
  47 C :   -0.157862
  48 C :   -0.178863
  49 C :   -0.137329
  50 H :    0.084771
  51 H :    0.085129
  52 H :    0.080683
  53 H :    0.082652
  54 H :    0.073773
  55 H :    0.094789
  56 H :    0.057732
  57 H :    0.085097
  58 H :    0.083544
  59 H :    0.085579
  60 C :   -0.115150
  61 C :   -0.156101
  62 C :   -0.145980
  63 C :   -0.188861
  64 C :   -0.208030
  65 H :    0.067888
  66 H :    0.086217
  67 H :    0.078763
  68 H :    0.088917
  69 H :    0.084002
  70 H :    0.075181
  71 H :    0.075625
  72 H :    0.088971
  73 H :    0.086216
  74 H :    0.082973
  75 C :   -0.193633
  76 C :   -0.162181
  77 C :   -0.161491
  78 C :   -0.174518
  79 C :   -0.128352
  80 H :    0.086322
  81 H :    0.096602
  82 H :    0.084110
  83 H :    0.083650
  84 H :    0.088929
  85 H :    0.062435
  86 H :    0.073213
  87 H :    0.095831
  88 H :    0.107487
  89 H :    0.043438
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257153
   1 C :   -0.252043
   2 C :   -0.229924
   3 C :   -0.221890
   4 C :   -0.222854
   5 H :    0.124133
   6 H :    0.117102
   7 H :    0.111289
   8 H :    0.130108
   9 H :    0.101039
  10 H :    0.128909
  11 H :    0.117566
  12 H :    0.121382
  13 H :    0.107685
  14 H :    0.122326
  15 C :   -0.252265
  16 C :   -0.247766
  17 C :   -0.248055
  18 C :   -0.251500
  19 C :   -0.234807
  20 H :    0.126195
  21 H :    0.119948
  22 H :    0.122114
  23 H :    0.130908
  24 H :    0.128807
  25 H :    0.121030
  26 H :    0.117768
  27 H :    0.118176
  28 H :    0.119603
  29 H :    0.123326
  30 C :   -0.235523
  31 C :   -0.251337
  32 C :   -0.239598
  33 C :   -0.226023
  34 C :   -0.239204
  35 H :    0.126138
  36 H :    0.114524
  37 H :    0.115413
  38 H :    0.128532
  39 H :    0.112114
  40 H :    0.122288
  41 H :    0.112313
  42 H :    0.132169
  43 H :    0.116910
  44 H :    0.117993
  45 C :   -0.241542
  46 C :   -0.246378
  47 C :   -0.225859
  48 C :   -0.248409
  49 C :   -0.231813
  50 H :    0.124569
  51 H :    0.111259
  52 H :    0.108719
  53 H :    0.124622
  54 H :    0.122910
  55 H :    0.122587
  56 H :    0.119298
  57 H :    0.118856
  58 H :    0.121759
  59 H :    0.121670
  60 C :   -0.241243
  61 C :   -0.248304
  62 C :   -0.254792
  63 C :   -0.237592
  64 C :   -0.237367
  65 H :    0.135558
  66 H :    0.121379
  67 H :    0.127227
  68 H :    0.123826
  69 H :    0.119696
  70 H :    0.122809
  71 H :    0.121590
  72 H :    0.110812
  73 H :    0.122469
  74 H :    0.115639
  75 C :   -0.244519
  76 C :   -0.228091
  77 C :   -0.242361
  78 C :   -0.248920
  79 C :   -0.250517
  80 H :    0.120663
  81 H :    0.123596
  82 H :    0.126279
  83 H :    0.122387
  84 H :    0.109697
  85 H :    0.115116
  86 H :    0.126524
  87 H :    0.119974
  88 H :    0.114864
  89 H :    0.133488

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.758220  s :     2.758220
      pz      :     1.017537  p :     3.026558
      px      :     0.992940
      py      :     1.016081
      dz2     :     0.096199  d :     0.427608
      dxz     :     0.093556
      dyz     :     0.080025
      dx2y2   :     0.072177
      dxy     :     0.085651
      f0      :     0.010317  f :     0.044768
      f+1     :     0.006280
      f-1     :     0.004103
      f+2     :     0.008114
      f-2     :     0.006237
      f+3     :     0.004382
      f-3     :     0.005335
  1 C s       :     2.753523  s :     2.753523
      pz      :     1.010581  p :     3.031955
      px      :     1.002997
      py      :     1.018376
      dz2     :     0.092302  d :     0.420869
      dxz     :     0.082282
      dyz     :     0.073608
      dx2y2   :     0.074620
      dxy     :     0.098056
      f0      :     0.005510  f :     0.045697
      f+1     :     0.006813
      f-1     :     0.007132
      f+2     :     0.010068
      f-2     :     0.003887
      f+3     :     0.007314
      f-3     :     0.004973
  2 C s       :     2.767147  s :     2.767147
      pz      :     0.998878  p :     3.033093
      px      :     1.004194
      py      :     1.030021
      dz2     :     0.077248  d :     0.389352
      dxz     :     0.102972
      dyz     :     0.052807
      dx2y2   :     0.090426
      dxy     :     0.065899
      f0      :     0.004927  f :     0.040332
      f+1     :     0.006416
      f-1     :     0.005625
      f+2     :     0.005219
      f-2     :     0.006565
      f+3     :     0.004150
      f-3     :     0.007429
  3 C s       :     2.793440  s :     2.793440
      pz      :     1.008053  p :     3.020885
      px      :     0.995968
      py      :     1.016864
      dz2     :     0.073312  d :     0.371163
      dxz     :     0.090485
      dyz     :     0.068360
      dx2y2   :     0.047803
      dxy     :     0.091204
      f0      :     0.006311  f :     0.036402
      f+1     :     0.007146
      f-1     :     0.003416
      f+2     :     0.004984
      f-2     :     0.005052
      f+3     :     0.006054
      f-3     :     0.003440
  4 C s       :     2.777223  s :     2.777223
      pz      :     1.018300  p :     3.029950
      px      :     0.996006
      py      :     1.015645
      dz2     :     0.081783  d :     0.377215
      dxz     :     0.084475
      dyz     :     0.060545
      dx2y2   :     0.093171
      dxy     :     0.057241
      f0      :     0.003898  f :     0.038465
      f+1     :     0.007246
      f-1     :     0.005389
      f+2     :     0.004813
      f-2     :     0.007173
      f+3     :     0.003093
      f-3     :     0.006852
  5 H s       :     0.817699  s :     0.817699
      pz      :     0.015538  p :     0.058168
      px      :     0.015177
      py      :     0.027452
  6 H s       :     0.821825  s :     0.821825
      pz      :     0.014094  p :     0.061073
      px      :     0.028173
      py      :     0.018806
  7 H s       :     0.824203  s :     0.824203
      pz      :     0.014899  p :     0.064508
      px      :     0.021801
      py      :     0.027808
  8 H s       :     0.811511  s :     0.811511
      pz      :     0.025627  p :     0.058381
      px      :     0.012831
      py      :     0.019922
  9 H s       :     0.826162  s :     0.826162
      pz      :     0.016487  p :     0.072799
      px      :     0.017969
      py      :     0.038344
 10 H s       :     0.818090  s :     0.818090
      pz      :     0.021734  p :     0.053001
      px      :     0.016155
      py      :     0.015112
 11 H s       :     0.824921  s :     0.824921
      pz      :     0.020382  p :     0.057513
      px      :     0.018686
      py      :     0.018445
 12 H s       :     0.821121  s :     0.821121
      pz      :     0.012277  p :     0.057497
      px      :     0.017530
      py      :     0.027690
 13 H s       :     0.823954  s :     0.823954
      pz      :     0.031219  p :     0.068361
      px      :     0.016143
      py      :     0.020999
 14 H s       :     0.821724  s :     0.821724
      pz      :     0.011922  p :     0.055950
      px      :     0.011270
      py      :     0.032757
 15 C s       :     2.780269  s :     2.780269
      pz      :     1.005490  p :     3.031078
      px      :     1.011824
      py      :     1.013764
      dz2     :     0.053655  d :     0.400050
      dxz     :     0.098706
      dyz     :     0.097287
      dx2y2   :     0.058079
      dxy     :     0.092323
      f0      :     0.006523  f :     0.040869
      f+1     :     0.007862
      f-1     :     0.004406
      f+2     :     0.004809
      f-2     :     0.005923
      f+3     :     0.007697
      f-3     :     0.003649
 16 C s       :     2.783307  s :     2.783307
      pz      :     1.011838  p :     3.022330
      px      :     0.999109
      py      :     1.011383
      dz2     :     0.101276  d :     0.400415
      dxz     :     0.083017
      dyz     :     0.073901
      dx2y2   :     0.104976
      dxy     :     0.037245
      f0      :     0.006505  f :     0.041715
      f+1     :     0.006664
      f-1     :     0.008048
      f+2     :     0.005849
      f-2     :     0.007244
      f+3     :     0.003959
      f-3     :     0.003445
 17 C s       :     2.768766  s :     2.768766
      pz      :     0.996752  p :     3.021161
      px      :     1.016963
      py      :     1.007446
      dz2     :     0.079665  d :     0.415680
      dxz     :     0.078253
      dyz     :     0.100665
      dx2y2   :     0.064736
      dxy     :     0.092361
      f0      :     0.007737  f :     0.042448
      f+1     :     0.006831
      f-1     :     0.004341
      f+2     :     0.008037
      f-2     :     0.004654
      f+3     :     0.006198
      f-3     :     0.004650
 18 C s       :     2.765068  s :     2.765068
      pz      :     0.994579  p :     3.033979
      px      :     1.017801
      py      :     1.021599
      dz2     :     0.072033  d :     0.410114
      dxz     :     0.100862
      dyz     :     0.097037
      dx2y2   :     0.073752
      dxy     :     0.066429
      f0      :     0.009908  f :     0.042340
      f+1     :     0.005905
      f-1     :     0.004519
      f+2     :     0.004936
      f-2     :     0.006883
      f+3     :     0.005799
      f-3     :     0.004389
 19 C s       :     2.787314  s :     2.787314
      pz      :     1.007966  p :     3.022690
      px      :     1.006973
      py      :     1.007751
      dz2     :     0.104899  d :     0.385738
      dxz     :     0.080643
      dyz     :     0.070263
      dx2y2   :     0.090349
      dxy     :     0.039584
      f0      :     0.005617  f :     0.039065
      f+1     :     0.008685
      f-1     :     0.007535
      f+2     :     0.005214
      f-2     :     0.005392
      f+3     :     0.001832
      f-3     :     0.004790
 20 H s       :     0.820287  s :     0.820287
      pz      :     0.016462  p :     0.053518
      px      :     0.016701
      py      :     0.020355
 21 H s       :     0.819992  s :     0.819992
      pz      :     0.019717  p :     0.060060
      px      :     0.017856
      py      :     0.022486
 22 H s       :     0.820998  s :     0.820998
      pz      :     0.011444  p :     0.056888
      px      :     0.013084
      py      :     0.032360
 23 H s       :     0.818721  s :     0.818721
      pz      :     0.012317  p :     0.050370
      px      :     0.028163
      py      :     0.009890
 24 H s       :     0.816770  s :     0.816770
      pz      :     0.019906  p :     0.054423
      px      :     0.011089
      py      :     0.023428
 25 H s       :     0.818795  s :     0.818795
      pz      :     0.014172  p :     0.060175
      px      :     0.024155
      py      :     0.021848
 26 H s       :     0.822315  s :     0.822315
      pz      :     0.019662  p :     0.059917
      px      :     0.020666
      py      :     0.019590
 27 H s       :     0.822082  s :     0.822082
      pz      :     0.017346  p :     0.059742
      px      :     0.012554
      py      :     0.029842
 28 H s       :     0.823177  s :     0.823177
      pz      :     0.011690  p :     0.057220
      px      :     0.031389
      py      :     0.014142
 29 H s       :     0.823652  s :     0.823652
      pz      :     0.011422  p :     0.053022
      px      :     0.010146
      py      :     0.031454
 30 C s       :     2.781177  s :     2.781177
      pz      :     0.997586  p :     3.026434
      px      :     1.028632
      py      :     1.000216
      dz2     :     0.064113  d :     0.389506
      dxz     :     0.096934
      dyz     :     0.096120
      dx2y2   :     0.067633
      dxy     :     0.064705
      f0      :     0.006530  f :     0.038407
      f+1     :     0.002735
      f-1     :     0.008961
      f+2     :     0.004780
      f-2     :     0.005834
      f+3     :     0.003856
      f-3     :     0.005711
 31 C s       :     2.756045  s :     2.756045
      pz      :     1.015823  p :     3.037007
      px      :     1.015653
      py      :     1.005531
      dz2     :     0.114224  d :     0.413629
      dxz     :     0.061985
      dyz     :     0.101015
      dx2y2   :     0.033896
      dxy     :     0.102509
      f0      :     0.006898  f :     0.044656
      f+1     :     0.009087
      f-1     :     0.008347
      f+2     :     0.007836
      f-2     :     0.005950
      f+3     :     0.001999
      f-3     :     0.004539
 32 C s       :     2.774399  s :     2.774399
      pz      :     1.011299  p :     3.021847
      px      :     1.018894
      py      :     0.991654
      dz2     :     0.069541  d :     0.402890
      dxz     :     0.094868
      dyz     :     0.101753
      dx2y2   :     0.072451
      dxy     :     0.064277
      f0      :     0.009565  f :     0.040462
      f+1     :     0.003070
      f-1     :     0.006140
      f+2     :     0.005470
      f-2     :     0.007149
      f+3     :     0.004424
      f-3     :     0.004644
 33 C s       :     2.786779  s :     2.786779
      pz      :     1.021635  p :     3.029301
      px      :     1.011122
      py      :     0.996544
      dz2     :     0.083064  d :     0.370773
      dxz     :     0.076213
      dyz     :     0.086423
      dx2y2   :     0.069438
      dxy     :     0.055635
      f0      :     0.007890  f :     0.039169
      f+1     :     0.006728
      f-1     :     0.007884
      f+2     :     0.003327
      f-2     :     0.004213
      f+3     :     0.004972
      f-3     :     0.004156
 34 C s       :     2.775233  s :     2.775233
      pz      :     1.015532  p :     3.037673
      px      :     1.024360
      py      :     0.997780
      dz2     :     0.100560  d :     0.386632
      dxz     :     0.067209
      dyz     :     0.091983
      dx2y2   :     0.052637
      dxy     :     0.074242
      f0      :     0.006046  f :     0.039667
      f+1     :     0.008559
      f-1     :     0.009071
      f+2     :     0.003785
      f-2     :     0.004678
      f+3     :     0.003840
      f-3     :     0.003687
 35 H s       :     0.820381  s :     0.820381
      pz      :     0.020613  p :     0.053482
      px      :     0.020073
      py      :     0.012795
 36 H s       :     0.822385  s :     0.822385
      pz      :     0.020947  p :     0.063092
      px      :     0.027497
      py      :     0.014648
 37 H s       :     0.817794  s :     0.817794
      pz      :     0.015731  p :     0.066794
      px      :     0.032498
      py      :     0.018564
 38 H s       :     0.815401  s :     0.815401
      pz      :     0.012145  p :     0.056067
      px      :     0.023344
      py      :     0.020578
 39 H s       :     0.824779  s :     0.824779
      pz      :     0.018929  p :     0.063107
      px      :     0.030221
      py      :     0.013957
 40 H s       :     0.820820  s :     0.820820
      pz      :     0.018520  p :     0.056892
      px      :     0.020995
      py      :     0.017377
 41 H s       :     0.823465  s :     0.823465
      pz      :     0.019127  p :     0.064222
      px      :     0.022525
      py      :     0.022570
 42 H s       :     0.813270  s :     0.813270
      pz      :     0.012553  p :     0.054561
      px      :     0.030728
      py      :     0.011280
 43 H s       :     0.819244  s :     0.819244
      pz      :     0.016016  p :     0.063847
      px      :     0.022982
      py      :     0.024848
 44 H s       :     0.819399  s :     0.819399
      pz      :     0.014361  p :     0.062608
      px      :     0.033317
      py      :     0.014930
 45 C s       :     2.762169  s :     2.762169
      pz      :     1.021950  p :     3.038755
      px      :     1.027300
      py      :     0.989504
      dz2     :     0.078049  d :     0.399053
      dxz     :     0.078063
      dyz     :     0.101989
      dx2y2   :     0.066749
      dxy     :     0.074203
      f0      :     0.008261  f :     0.041566
      f+1     :     0.004977
      f-1     :     0.007297
      f+2     :     0.004640
      f-2     :     0.007467
      f+3     :     0.004707
      f-3     :     0.004217
 46 C s       :     2.774914  s :     2.774914
      pz      :     1.017698  p :     3.029209
      px      :     1.019265
      py      :     0.992246
      dz2     :     0.097362  d :     0.400997
      dxz     :     0.075132
      dyz     :     0.093087
      dx2y2   :     0.033832
      dxy     :     0.101584
      f0      :     0.007558  f :     0.041257
      f+1     :     0.006321
      f-1     :     0.009074
      f+2     :     0.006316
      f-2     :     0.004222
      f+3     :     0.002354
      f-3     :     0.005413
 47 C s       :     2.806345  s :     2.806345
      pz      :     1.000669  p :     3.020440
      px      :     1.023773
      py      :     0.995998
      dz2     :     0.061241  d :     0.363858
      dxz     :     0.071219
      dyz     :     0.090070
      dx2y2   :     0.084251
      dxy     :     0.057078
      f0      :     0.004176  f :     0.035216
      f+1     :     0.003178
      f-1     :     0.008334
      f+2     :     0.004397
      f-2     :     0.005201
      f+3     :     0.005772
      f-3     :     0.004158
 48 C s       :     2.784368  s :     2.784368
      pz      :     1.013269  p :     3.034714
      px      :     1.034732
      py      :     0.986713
      dz2     :     0.095191  d :     0.390835
      dxz     :     0.059683
      dyz     :     0.101846
      dx2y2   :     0.041194
      dxy     :     0.092920
      f0      :     0.007363  f :     0.038492
      f+1     :     0.005729
      f-1     :     0.006727
      f+2     :     0.006472
      f-2     :     0.005564
      f+3     :     0.002830
      f-3     :     0.003806
 49 C s       :     2.774349  s :     2.774349
      pz      :     1.012166  p :     3.029177
      px      :     1.023683
      py      :     0.993328
      dz2     :     0.080088  d :     0.388499
      dxz     :     0.084211
      dyz     :     0.083097
      dx2y2   :     0.064591
      dxy     :     0.076511
      f0      :     0.007516  f :     0.039788
      f+1     :     0.004640
      f-1     :     0.007022
      f+2     :     0.007095
      f-2     :     0.003685
      f+3     :     0.004106
      f-3     :     0.005725
 50 H s       :     0.810659  s :     0.810659
      pz      :     0.020006  p :     0.064771
      px      :     0.024081
      py      :     0.020685
 51 H s       :     0.825083  s :     0.825083
      pz      :     0.016633  p :     0.063658
      px      :     0.031778
      py      :     0.015247
 52 H s       :     0.826310  s :     0.826310
      pz      :     0.017958  p :     0.064971
      px      :     0.028174
      py      :     0.018839
 53 H s       :     0.822438  s :     0.822438
      pz      :     0.010532  p :     0.052940
      px      :     0.023738
      py      :     0.018670
 54 H s       :     0.826319  s :     0.826319
      pz      :     0.022577  p :     0.050771
      px      :     0.017604
      py      :     0.010590
 55 H s       :     0.820921  s :     0.820921
      pz      :     0.013107  p :     0.056492
      px      :     0.031329
      py      :     0.012057
 56 H s       :     0.824494  s :     0.824494
      pz      :     0.013095  p :     0.056208
      px      :     0.019605
      py      :     0.023508
 57 H s       :     0.822207  s :     0.822207
      pz      :     0.012142  p :     0.058938
      px      :     0.028976
      py      :     0.017819
 58 H s       :     0.818715  s :     0.818715
      pz      :     0.013853  p :     0.059526
      px      :     0.027718
      py      :     0.017955
 59 H s       :     0.818314  s :     0.818314
      pz      :     0.023564  p :     0.060016
      px      :     0.023369
      py      :     0.013083
 60 C s       :     2.776228  s :     2.776228
      pz      :     1.007228  p :     3.024129
      px      :     1.009168
      py      :     1.007733
      dz2     :     0.085615  d :     0.399630
      dxz     :     0.097296
      dyz     :     0.044259
      dx2y2   :     0.074623
      dxy     :     0.097838
      f0      :     0.004277  f :     0.041255
      f+1     :     0.006705
      f-1     :     0.004758
      f+2     :     0.006243
      f-2     :     0.006739
      f+3     :     0.006677
      f-3     :     0.005856
 61 C s       :     2.767093  s :     2.767093
      pz      :     1.005594  p :     3.022444
      px      :     1.005382
      py      :     1.011468
      dz2     :     0.060692  d :     0.415923
      dxz     :     0.087117
      dyz     :     0.083016
      dx2y2   :     0.092192
      dxy     :     0.092906
      f0      :     0.003680  f :     0.042844
      f+1     :     0.004015
      f-1     :     0.007069
      f+2     :     0.005782
      f-2     :     0.006858
      f+3     :     0.006257
      f-3     :     0.009183
 62 C s       :     2.757599  s :     2.757599
      pz      :     1.016438  p :     3.026231
      px      :     1.010711
      py      :     0.999083
      dz2     :     0.054273  d :     0.427156
      dxz     :     0.093737
      dyz     :     0.105017
      dx2y2   :     0.061306
      dxy     :     0.112823
      f0      :     0.005932  f :     0.043807
      f+1     :     0.006139
      f-1     :     0.005307
      f+2     :     0.005682
      f-2     :     0.006729
      f+3     :     0.007401
      f-3     :     0.006618
 63 C s       :     2.771743  s :     2.771743
      pz      :     1.000330  p :     3.027186
      px      :     1.021721
      py      :     1.005135
      dz2     :     0.108801  d :     0.398478
      dxz     :     0.047969
      dyz     :     0.069542
      dx2y2   :     0.084552
      dxy     :     0.087614
      f0      :     0.004110  f :     0.040185
      f+1     :     0.005460
      f-1     :     0.005585
      f+2     :     0.007931
      f-2     :     0.005107
      f+3     :     0.004934
      f-3     :     0.007058
 64 C s       :     2.785120  s :     2.785120
      pz      :     1.010493  p :     3.019419
      px      :     1.014602
      py      :     0.994323
      dz2     :     0.070667  d :     0.393679
      dxz     :     0.066156
      dyz     :     0.107435
      dx2y2   :     0.092035
      dxy     :     0.057386
      f0      :     0.006501  f :     0.039149
      f+1     :     0.004038
      f-1     :     0.006870
      f+2     :     0.005187
      f-2     :     0.005493
      f+3     :     0.005987
      f-3     :     0.005074
 65 H s       :     0.811996  s :     0.811996
      pz      :     0.025463  p :     0.052446
      px      :     0.017167
      py      :     0.009816
 66 H s       :     0.818631  s :     0.818631
      pz      :     0.013102  p :     0.059991
      px      :     0.019209
      py      :     0.027680
 67 H s       :     0.815905  s :     0.815905
      pz      :     0.018518  p :     0.056868
      px      :     0.025398
      py      :     0.012951
 68 H s       :     0.820847  s :     0.820847
      pz      :     0.027750  p :     0.055326
      px      :     0.013086
      py      :     0.014491
 69 H s       :     0.819824  s :     0.819824
      pz      :     0.020206  p :     0.060480
      px      :     0.019976
      py      :     0.020298
 70 H s       :     0.818640  s :     0.818640
      pz      :     0.019286  p :     0.058551
      px      :     0.019083
      py      :     0.020182
 71 H s       :     0.824173  s :     0.824173
      pz      :     0.029893  p :     0.054237
      px      :     0.013197
      py      :     0.011148
 72 H s       :     0.823709  s :     0.823709
      pz      :     0.015388  p :     0.065479
      px      :     0.032142
      py      :     0.017950
 73 H s       :     0.825812  s :     0.825812
      pz      :     0.021383  p :     0.051718
      px      :     0.010643
      py      :     0.019692
 74 H s       :     0.824510  s :     0.824510
      pz      :     0.015629  p :     0.059850
      px      :     0.030566
      py      :     0.013656
 75 C s       :     2.767330  s :     2.767330
      pz      :     1.014289  p :     3.026786
      px      :     1.008599
      py      :     1.003897
      dz2     :     0.060523  d :     0.407345
      dxz     :     0.074624
      dyz     :     0.075255
      dx2y2   :     0.093759
      dxy     :     0.103184
      f0      :     0.004598  f :     0.043059
      f+1     :     0.003751
      f-1     :     0.003078
      f+2     :     0.006701
      f-2     :     0.007270
      f+3     :     0.007727
      f-3     :     0.009934
 76 C s       :     2.789238  s :     2.789238
      pz      :     1.012802  p :     3.016514
      px      :     1.004793
      py      :     0.998918
      dz2     :     0.048337  d :     0.383238
      dxz     :     0.067417
      dyz     :     0.096014
      dx2y2   :     0.095092
      dxy     :     0.076377
      f0      :     0.003022  f :     0.039101
      f+1     :     0.004543
      f-1     :     0.006994
      f+2     :     0.006513
      f-2     :     0.003349
      f+3     :     0.008063
      f-3     :     0.006617
 77 C s       :     2.758529  s :     2.758529
      pz      :     1.012901  p :     3.028238
      px      :     1.007457
      py      :     1.007880
      dz2     :     0.067166  d :     0.412056
      dxz     :     0.077901
      dyz     :     0.075792
      dx2y2   :     0.100605
      dxy     :     0.090592
      f0      :     0.004496  f :     0.043537
      f+1     :     0.007887
      f-1     :     0.003318
      f+2     :     0.004712
      f-2     :     0.006704
      f+3     :     0.009541
      f-3     :     0.006877
 78 C s       :     2.756318  s :     2.756318
      pz      :     1.010701  p :     3.023556
      px      :     1.007587
      py      :     1.005269
      dz2     :     0.099136  d :     0.423621
      dxz     :     0.050623
      dyz     :     0.084657
      dx2y2   :     0.091824
      dxy     :     0.097382
      f0      :     0.004699  f :     0.045424
      f+1     :     0.003129
      f-1     :     0.006978
      f+2     :     0.004773
      f-2     :     0.009573
      f+3     :     0.006192
      f-3     :     0.010080
 79 C s       :     2.753502  s :     2.753502
      pz      :     1.020212  p :     3.034459
      px      :     1.010075
      py      :     1.004172
      dz2     :     0.048041  d :     0.417643
      dxz     :     0.097150
      dyz     :     0.089998
      dx2y2   :     0.096763
      dxy     :     0.085691
      f0      :     0.004154  f :     0.044914
      f+1     :     0.005548
      f-1     :     0.007718
      f+2     :     0.007732
      f-2     :     0.003854
      f+3     :     0.006087
      f-3     :     0.009819
 80 H s       :     0.818251  s :     0.818251
      pz      :     0.022387  p :     0.061087
      px      :     0.018525
      py      :     0.020175
 81 H s       :     0.820903  s :     0.820903
      pz      :     0.030710  p :     0.055501
      px      :     0.011926
      py      :     0.012865
 82 H s       :     0.818575  s :     0.818575
      pz      :     0.024442  p :     0.055146
      px      :     0.011642
      py      :     0.019062
 83 H s       :     0.820273  s :     0.820273
      pz      :     0.020629  p :     0.057340
      px      :     0.025687
      py      :     0.011024
 84 H s       :     0.823296  s :     0.823296
      pz      :     0.020489  p :     0.067007
      px      :     0.016302
      py      :     0.030217
 85 H s       :     0.823750  s :     0.823750
      pz      :     0.029705  p :     0.061134
      px      :     0.016922
      py      :     0.014507
 86 H s       :     0.814968  s :     0.814968
      pz      :     0.014647  p :     0.058508
      px      :     0.026593
      py      :     0.017268
 87 H s       :     0.820337  s :     0.820337
      pz      :     0.031609  p :     0.059689
      px      :     0.014377
      py      :     0.013704
 88 H s       :     0.821104  s :     0.821104
      pz      :     0.022935  p :     0.064031
      px      :     0.023508
      py      :     0.017588
 89 H s       :     0.802982  s :     0.802982
      pz      :     0.023993  p :     0.063530
      px      :     0.015247
      py      :     0.024290


                      *****************************
                      * 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      6.1979     6.0000    -0.1979     3.9143     3.9143     0.0000
  1 C      6.1117     6.0000    -0.1117     3.8327     3.8327    -0.0000
  2 C      6.1130     6.0000    -0.1130     3.8763     3.8763    -0.0000
  3 C      6.1951     6.0000    -0.1951     3.9152     3.9152    -0.0000
  4 C      6.1413     6.0000    -0.1413     3.8933     3.8933    -0.0000
  5 H      0.9244     1.0000     0.0756     0.9691     0.9691    -0.0000
  6 H      0.9167     1.0000     0.0833     0.9734     0.9734    -0.0000
  7 H      0.9478     1.0000     0.0522     0.9917     0.9917     0.0000
  8 H      0.9355     1.0000     0.0645     0.9778     0.9778     0.0000
  9 H      0.9380     1.0000     0.0620     0.9995     0.9995    -0.0000
 10 H      0.9208     1.0000     0.0792     0.9738     0.9738    -0.0000
 11 H      0.9101     1.0000     0.0899     0.9752     0.9752    -0.0000
 12 H      0.9158     1.0000     0.0842     0.9743     0.9743    -0.0000
 13 H      0.9176     1.0000     0.0824     0.9819     0.9819     0.0000
 14 H      0.9151     1.0000     0.0849     0.9770     0.9770    -0.0000
 15 C      6.1500     6.0000    -0.1500     3.8828     3.8828     0.0000
 16 C      6.1863     6.0000    -0.1863     3.9140     3.9140     0.0000
 17 C      6.1364     6.0000    -0.1364     3.8997     3.8997     0.0000
 18 C      6.1776     6.0000    -0.1776     3.8982     3.8982     0.0000
 19 C      6.1569     6.0000    -0.1569     3.8969     3.8969     0.0000
 20 H      0.9412     1.0000     0.0588     0.9803     0.9803     0.0000
 21 H      0.9197     1.0000     0.0803     0.9782     0.9782     0.0000
 22 H      0.9114     1.0000     0.0886     0.9728     0.9728     0.0000
 23 H      0.9165     1.0000     0.0835     0.9769     0.9769     0.0000
 24 H      0.9275     1.0000     0.0725     0.9777     0.9777    -0.0000
 25 H      0.9098     1.0000     0.0902     0.9733     0.9733    -0.0000
 26 H      0.9196     1.0000     0.0804     0.9732     0.9732     0.0000
 27 H      0.9154     1.0000     0.0846     0.9785     0.9785    -0.0000
 28 H      0.9072     1.0000     0.0928     0.9754     0.9754    -0.0000
 29 H      0.9252     1.0000     0.0748     0.9769     0.9769    -0.0000
 30 C      6.2100     6.0000    -0.2100     3.9160     3.9160     0.0000
 31 C      6.0862     6.0000    -0.0862     3.8625     3.8625     0.0000
 32 C      6.1940     6.0000    -0.1940     3.9113     3.9113    -0.0000
 33 C      6.1153     6.0000    -0.1153     3.8912     3.8912     0.0000
 34 C      6.1810     6.0000    -0.1810     3.9074     3.9074     0.0000
 35 H      0.9253     1.0000     0.0747     0.9838     0.9838     0.0000
 36 H      0.9170     1.0000     0.0830     0.9794     0.9794     0.0000
 37 H      0.9310     1.0000     0.0690     0.9841     0.9841     0.0000
 38 H      0.9188     1.0000     0.0812     0.9759     0.9759     0.0000
 39 H      0.9433     1.0000     0.0567     0.9866     0.9866     0.0000
 40 H      0.9173     1.0000     0.0827     0.9716     0.9716    -0.0000
 41 H      0.9151     1.0000     0.0849     0.9794     0.9794     0.0000
 42 H      0.9238     1.0000     0.0762     0.9801     0.9801     0.0000
 43 H      0.9258     1.0000     0.0742     0.9808     0.9808     0.0000
 44 H      0.8988     1.0000     0.1012     0.9702     0.9702     0.0000
 45 C      6.1559     6.0000    -0.1559     3.8836     3.8836     0.0000
 46 C      6.1821     6.0000    -0.1821     3.8903     3.8903     0.0000
 47 C      6.1579     6.0000    -0.1579     3.8820     3.8820     0.0000
 48 C      6.1789     6.0000    -0.1789     3.8797     3.8797     0.0000
 49 C      6.1373     6.0000    -0.1373     3.8965     3.8965     0.0000
 50 H      0.9152     1.0000     0.0848     0.9751     0.9751     0.0000
 51 H      0.9149     1.0000     0.0851     0.9768     0.9768     0.0000
 52 H      0.9193     1.0000     0.0807     0.9756     0.9756     0.0000
 53 H      0.9173     1.0000     0.0827     0.9722     0.9722    -0.0000
 54 H      0.9262     1.0000     0.0738     0.9784     0.9784    -0.0000
 55 H      0.9052     1.0000     0.0948     0.9755     0.9755    -0.0000
 56 H      0.9423     1.0000     0.0577     0.9867     0.9867    -0.0000
 57 H      0.9149     1.0000     0.0851     0.9773     0.9773    -0.0000
 58 H      0.9165     1.0000     0.0835     0.9778     0.9778     0.0000
 59 H      0.9144     1.0000     0.0856     0.9769     0.9769     0.0000
 60 C      6.1152     6.0000    -0.1152     3.8892     3.8892    -0.0000
 61 C      6.1561     6.0000    -0.1561     3.9088     3.9088     0.0000
 62 C      6.1460     6.0000    -0.1460     3.8914     3.8914    -0.0000
 63 C      6.1889     6.0000    -0.1889     3.8865     3.8865    -0.0000
 64 C      6.2080     6.0000    -0.2080     3.8969     3.8969    -0.0000
 65 H      0.9321     1.0000     0.0679     0.9871     0.9871    -0.0000
 66 H      0.9138     1.0000     0.0862     0.9787     0.9787    -0.0000
 67 H      0.9212     1.0000     0.0788     0.9747     0.9747     0.0000
 68 H      0.9111     1.0000     0.0889     0.9754     0.9754     0.0000
 69 H      0.9160     1.0000     0.0840     0.9758     0.9758    -0.0000
 70 H      0.9248     1.0000     0.0752     0.9732     0.9732    -0.0000
 71 H      0.9244     1.0000     0.0756     0.9739     0.9739    -0.0000
 72 H      0.9110     1.0000     0.0890     0.9763     0.9763    -0.0000
 73 H      0.9138     1.0000     0.0862     0.9706     0.9706    -0.0000
 74 H      0.9170     1.0000     0.0830     0.9716     0.9716     0.0000
 75 C      6.1936     6.0000    -0.1936     3.9258     3.9258     0.0000
 76 C      6.1622     6.0000    -0.1622     3.8830     3.8830    -0.0000
 77 C      6.1615     6.0000    -0.1615     3.8892     3.8892     0.0000
 78 C      6.1745     6.0000    -0.1745     3.8876     3.8876    -0.0000
 79 C      6.1284     6.0000    -0.1284     3.8605     3.8605    -0.0000
 80 H      0.9137     1.0000     0.0863     0.9725     0.9725     0.0000
 81 H      0.9034     1.0000     0.0966     0.9791     0.9791     0.0000
 82 H      0.9159     1.0000     0.0841     0.9786     0.9786    -0.0000
 83 H      0.9164     1.0000     0.0836     0.9749     0.9749    -0.0000
 84 H      0.9111     1.0000     0.0889     0.9766     0.9766    -0.0000
 85 H      0.9376     1.0000     0.0624     0.9754     0.9754     0.0000
 86 H      0.9268     1.0000     0.0732     0.9795     0.9795    -0.0000
 87 H      0.9042     1.0000     0.0958     0.9707     0.9707    -0.0000
 88 H      0.8925     1.0000     0.1075     0.9659     0.9659    -0.0000
 89 H      0.9566     1.0000     0.0434     0.9734     0.9734    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9628 B(  0-C ,  4-C ) :   0.9687 B(  0-C ,  5-H ) :   1.0036 
B(  0-C ,  6-H ) :   0.9972 B(  1-C ,  2-C ) :   0.9454 B(  1-C ,  7-H ) :   0.9871 
B(  1-C ,  8-H ) :   1.0003 B(  2-C ,  3-C ) :   0.9746 B(  2-C ,  9-H ) :   0.9962 
B(  2-C , 10-H ) :   0.9934 B(  3-C ,  4-C ) :   0.9714 B(  3-C , 11-H ) :   0.9901 
B(  3-C , 12-H ) :   0.9967 B(  4-C , 13-H ) :   0.9937 B(  4-C , 14-H ) :   0.9957 
B( 15-C , 16-C ) :   0.9738 B( 15-C , 19-C ) :   0.9650 B( 15-C , 20-H ) :   0.9892 
B( 15-C , 21-H ) :   0.9891 B( 16-C , 17-C ) :   0.9861 B( 16-C , 22-H ) :   0.9894 
B( 16-C , 23-H ) :   0.9890 B( 17-C , 18-C ) :   0.9698 B( 17-C , 24-H ) :   0.9962 
B( 17-C , 25-H ) :   0.9886 B( 18-C , 19-C ) :   0.9725 B( 18-C , 26-H ) :   0.9946 
B( 18-C , 27-H ) :   0.9982 B( 19-C , 28-H ) :   0.9883 B( 19-C , 29-H ) :   0.9966 
B( 30-C , 31-C ) :   0.9606 B( 30-C , 34-C ) :   0.9711 B( 30-C , 35-H ) :   0.9990 
B( 30-C , 36-H ) :   0.9958 B( 31-C , 32-C ) :   0.9704 B( 31-C , 37-H ) :   0.9860 
B( 31-C , 38-H ) :   0.9952 B( 32-C , 33-C ) :   0.9753 B( 32-C , 39-H ) :   0.9978 
B( 32-C , 40-H ) :   0.9942 B( 33-C , 34-C ) :   0.9843 B( 33-C , 41-H ) :   0.9861 
B( 33-C , 42-H ) :   0.9913 B( 34-C , 43-H ) :   0.9964 B( 34-C , 44-H ) :   0.9937 
B( 45-C , 46-C ) :   0.9537 B( 45-C , 49-C ) :   0.9735 B( 45-C , 50-H ) :   1.0017 
B( 45-C , 51-H ) :   0.9920 B( 46-C , 47-C ) :   0.9731 B( 46-C , 52-H ) :   0.9873 
B( 46-C , 53-H ) :   0.9997 B( 47-C , 48-C ) :   0.9589 B( 47-C , 54-H ) :   0.9870 
B( 47-C , 55-H ) :   0.9911 B( 48-C , 49-C ) :   0.9645 B( 48-C , 56-H ) :   1.0015 
B( 48-C , 57-H ) :   0.9928 B( 49-C , 58-H ) :   0.9913 B( 49-C , 59-H ) :   0.9922 
B( 60-C , 61-C ) :   0.9761 B( 60-C , 64-C ) :   0.9683 B( 60-C , 65-H ) :   0.9938 
B( 60-C , 66-H ) :   0.9881 B( 61-C , 62-C ) :   0.9768 B( 61-C , 67-H ) :   0.9884 
B( 61-C , 68-H ) :   0.9877 B( 62-C , 63-C ) :   0.9662 B( 62-C , 69-H ) :   0.9919 
B( 62-C , 70-H ) :   0.9940 B( 63-C , 64-C ) :   0.9637 B( 63-C , 71-H ) :   0.9929 
B( 63-C , 72-H ) :   0.9958 B( 64-C , 73-H ) :   0.9920 B( 64-C , 74-H ) :   0.9967 
B( 75-C , 76-C ) :   0.9760 B( 75-C , 79-C ) :   0.9726 B( 75-C , 80-H ) :   1.0001 
B( 75-C , 81-H ) :   0.9759 B( 76-C , 77-C ) :   0.9678 B( 76-C , 82-H ) :   0.9871 
B( 76-C , 83-H ) :   0.9975 B( 77-C , 78-C ) :   0.9670 B( 77-C , 84-H ) :   0.9932 
B( 77-C , 85-H ) :   1.0008 B( 78-C , 79-C ) :   0.9510 B( 78-C , 86-H ) :   0.9912 
B( 78-C , 87-H ) :   0.9960 B( 79-C , 88-H ) :   0.9786 B( 79-C , 89-H ) :   1.0010 


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

Total SCF time: 0 days 0 hours 4 min 13 sec 

Total time                  ....     253.396 sec
Sum of individual times     ....     249.323 sec  ( 98.4%)

Fock matrix formation       ....     235.127 sec  ( 92.8%)
  Split-RI-J                ....      22.088 sec  (  9.4% of F)
  Chain of spheres X        ....     212.103 sec  ( 90.2% of F)
Diagonalization             ....       2.100 sec  (  0.8%)
Density matrix formation    ....       0.320 sec  (  0.1%)
Population analysis         ....       0.542 sec  (  0.2%)
Initial guess               ....       2.154 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.692 sec  (  0.7%)
SOSCF solution              ....       1.951 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 307.2 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.124 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.862 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 (    1.757 sec)
  Aux angular momentum 1               ... done (    2.736 sec)
  Aux angular momentum 2               ... done (    2.873 sec)
  Aux angular momentum 3               ... done (    1.878 sec)
  Aux angular momentum 4               ... done (    0.777 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.469 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4222 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     1.117 sec

IA-Transformation
Memory available                       ... 4222 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.926 sec

  Phase 2 completed in     7.690 sec
RI-Integral transformation completed in    18.177 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 =  1257.162 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.070268175 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                  ...    23990
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4098.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6390e-01 (   9.7 sec)
     CP-SCF ITERATION   1:   3.4867e-02 (   9.8 sec)
     CP-SCF ITERATION   2:   7.8135e-03 (   9.9 sec)
     CP-SCF ITERATION   3:   1.5647e-03 (  10.0 sec)
     CP-SCF ITERATION   4:   4.6662e-04 (  10.0 sec)
     CP-SCF ITERATION   5:   8.4409e-05 (   9.9 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                  ...   401091
Total number of batches                      ...     6310
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4457
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 :   -0.205866
   1 C :   -0.118564
   2 C :   -0.120070
   3 C :   -0.202728
   4 C :   -0.148571
   5 H :    0.079588
   6 H :    0.087088
   7 H :    0.054827
   8 H :    0.069030
   9 H :    0.064858
  10 H :    0.083105
  11 H :    0.093686
  12 H :    0.087965
  13 H :    0.086022
  14 H :    0.088678
  15 C :   -0.157594
  16 C :   -0.194051
  17 C :   -0.143973
  18 C :   -0.185485
  19 C :   -0.165283
  20 H :    0.062785
  21 H :    0.084565
  22 H :    0.092529
  23 H :    0.087374
  24 H :    0.076414
  25 H :    0.093950
  26 H :    0.084415
  27 H :    0.088365
  28 H :    0.096897
  29 H :    0.078245
  30 C :   -0.218467
  31 C :   -0.093077
  32 C :   -0.201932
  33 C :   -0.122947
  34 C :   -0.188777
  35 H :    0.078900
  36 H :    0.086754
  37 H :    0.072727
  38 H :    0.085408
  39 H :    0.060473
  40 H :    0.086707
  41 H :    0.088486
  42 H :    0.080243
  43 H :    0.078188
  44 H :    0.105079
  45 C :   -0.163732
  46 C :   -0.190101
  47 C :   -0.165314
  48 C :   -0.186068
  49 C :   -0.144566
  50 H :    0.088741
  51 H :    0.088918
  52 H :    0.084513
  53 H :    0.086754
  54 H :    0.076998
  55 H :    0.098747
  56 H :    0.060893
  57 H :    0.089076
  58 H :    0.087338
  59 H :    0.089414
  60 C :   -0.122651
  61 C :   -0.164462
  62 C :   -0.153736
  63 C :   -0.196306
  64 C :   -0.215905
  65 H :    0.071760
  66 H :    0.090347
  67 H :    0.082787
  68 H :    0.092961
  69 H :    0.088126
  70 H :    0.078903
  71 H :    0.079328
  72 H :    0.092746
  73 H :    0.090008
  74 H :    0.086733
  75 C :   -0.201729
  76 C :   -0.170470
  77 C :   -0.169526
  78 C :   -0.182766
  79 C :   -0.135071
  80 H :    0.090412
  81 H :    0.100474
  82 H :    0.088061
  83 H :    0.087648
  84 H :    0.092989
  85 H :    0.066345
  86 H :    0.077064
  87 H :    0.099898
  88 H :    0.111535
  89 H :    0.046922
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.260176
   1 C :   -0.254941
   2 C :   -0.233143
   3 C :   -0.225991
   4 C :   -0.226348
   5 H :    0.125650
   6 H :    0.118718
   7 H :    0.112752
   8 H :    0.131703
   9 H :    0.102710
  10 H :    0.130563
  11 H :    0.119445
  12 H :    0.123128
  13 H :    0.109448
  14 H :    0.124075
  15 C :   -0.255654
  16 C :   -0.251455
  17 C :   -0.251222
  18 C :   -0.254652
  19 C :   -0.238686
  20 H :    0.127851
  21 H :    0.121764
  22 H :    0.123891
  23 H :    0.132683
  24 H :    0.130441
  25 H :    0.122740
  26 H :    0.119416
  27 H :    0.119880
  28 H :    0.121460
  29 H :    0.124925
  30 C :   -0.239346
  31 C :   -0.253871
  32 C :   -0.243124
  33 C :   -0.229728
  34 C :   -0.242494
  35 H :    0.127904
  36 H :    0.116250
  37 H :    0.117008
  38 H :    0.130164
  39 H :    0.113786
  40 H :    0.124014
  41 H :    0.114145
  42 H :    0.133853
  43 H :    0.118612
  44 H :    0.119768
  45 C :   -0.244573
  46 C :   -0.249643
  47 C :   -0.230039
  48 C :   -0.251842
  49 C :   -0.235086
  50 H :    0.126108
  51 H :    0.112960
  52 H :    0.110471
  53 H :    0.126318
  54 H :    0.124692
  55 H :    0.124476
  56 H :    0.120958
  57 H :    0.120645
  58 H :    0.123473
  59 H :    0.123413
  60 C :   -0.244568
  61 C :   -0.251692
  62 C :   -0.257713
  63 C :   -0.241155
  64 C :   -0.241276
  65 H :    0.137273
  66 H :    0.123175
  67 H :    0.128857
  68 H :    0.125594
  69 H :    0.121405
  70 H :    0.124334
  71 H :    0.123247
  72 H :    0.112577
  73 H :    0.124245
  74 H :    0.117377
  75 C :   -0.247711
  76 C :   -0.232213
  77 C :   -0.245385
  78 C :   -0.252105
  79 C :   -0.253456
  80 H :    0.122249
  81 H :    0.125428
  82 H :    0.128034
  83 H :    0.124133
  84 H :    0.111419
  85 H :    0.116650
  86 H :    0.128084
  87 H :    0.121641
  88 H :    0.116675
  89 H :    0.134626

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.756424  s :     2.756424
      pz      :     1.007741  p :     3.000231
      px      :     0.984368
      py      :     1.008122
      dz2     :     0.100511  d :     0.452814
      dxz     :     0.098837
      dyz     :     0.085258
      dx2y2   :     0.077434
      dxy     :     0.090774
      f0      :     0.011005  f :     0.050707
      f+1     :     0.007255
      f-1     :     0.004957
      f+2     :     0.008986
      f-2     :     0.007245
      f+3     :     0.005147
      f-3     :     0.006112
  1 C s       :     2.751764  s :     2.751764
      pz      :     1.001590  p :     3.005062
      px      :     0.993244
      py      :     1.010228
      dz2     :     0.097261  d :     0.446464
      dxz     :     0.087124
      dyz     :     0.079320
      dx2y2   :     0.080070
      dxy     :     0.102689
      f0      :     0.006276  f :     0.051651
      f+1     :     0.007680
      f-1     :     0.008087
      f+2     :     0.010809
      f-2     :     0.004737
      f+3     :     0.008279
      f-3     :     0.005781
  2 C s       :     2.765430  s :     2.765430
      pz      :     0.990083  p :     3.006573
      px      :     0.994652
      py      :     1.021837
      dz2     :     0.082502  d :     0.415028
      dxz     :     0.107155
      dyz     :     0.058619
      dx2y2   :     0.095878
      dxy     :     0.070874
      f0      :     0.005679  f :     0.046112
      f+1     :     0.007263
      f-1     :     0.006565
      f+2     :     0.006029
      f-2     :     0.007274
      f+3     :     0.005058
      f-3     :     0.008243
  3 C s       :     2.791735  s :     2.791735
      pz      :     0.999034  p :     2.995257
      px      :     0.987269
      py      :     1.008954
      dz2     :     0.078298  d :     0.396949
      dxz     :     0.095297
      dyz     :     0.073799
      dx2y2   :     0.053437
      dxy     :     0.096118
      f0      :     0.007055  f :     0.042051
      f+1     :     0.007858
      f-1     :     0.004346
      f+2     :     0.005768
      f-2     :     0.006000
      f+3     :     0.006827
      f-3     :     0.004197
  4 C s       :     2.775512  s :     2.775512
      pz      :     1.009590  p :     3.003859
      px      :     0.986044
      py      :     1.008224
      dz2     :     0.086633  d :     0.402807
      dxz     :     0.089884
      dyz     :     0.065971
      dx2y2   :     0.097946
      dxy     :     0.062373
      f0      :     0.004689  f :     0.044171
      f+1     :     0.008082
      f-1     :     0.006188
      f+2     :     0.005779
      f-2     :     0.007911
      f+3     :     0.003836
      f-3     :     0.007687
  5 H s       :     0.810333  s :     0.810333
      pz      :     0.017143  p :     0.064017
      px      :     0.016829
      py      :     0.030045
  6 H s       :     0.814489  s :     0.814489
      pz      :     0.015591  p :     0.066793
      px      :     0.030746
      py      :     0.020456
  7 H s       :     0.816911  s :     0.816911
      pz      :     0.016350  p :     0.070337
      px      :     0.023785
      py      :     0.030202
  8 H s       :     0.804040  s :     0.804040
      pz      :     0.028163  p :     0.064257
      px      :     0.014294
      py      :     0.021799
  9 H s       :     0.818876  s :     0.818876
      pz      :     0.017849  p :     0.078415
      px      :     0.019384
      py      :     0.041181
 10 H s       :     0.810774  s :     0.810774
      pz      :     0.023956  p :     0.058663
      px      :     0.018002
      py      :     0.016705
 11 H s       :     0.817530  s :     0.817530
      pz      :     0.022315  p :     0.063025
      px      :     0.020536
      py      :     0.020174
 12 H s       :     0.813738  s :     0.813738
      pz      :     0.013683  p :     0.063133
      px      :     0.019334
      py      :     0.030116
 13 H s       :     0.816623  s :     0.816623
      pz      :     0.033775  p :     0.073930
      px      :     0.017516
      py      :     0.022639
 14 H s       :     0.814436  s :     0.814436
      pz      :     0.013329  p :     0.061489
      px      :     0.012637
      py      :     0.035523
 15 C s       :     2.778539  s :     2.778539
      pz      :     0.996655  p :     3.004675
      px      :     1.002645
      py      :     1.005374
      dz2     :     0.058753  d :     0.425744
      dxz     :     0.103995
      dyz     :     0.102462
      dx2y2   :     0.063070
      dxy     :     0.097464
      f0      :     0.007247  f :     0.046696
      f+1     :     0.008571
      f-1     :     0.005126
      f+2     :     0.005628
      f-2     :     0.007278
      f+3     :     0.008401
      f-3     :     0.004445
 16 C s       :     2.781609  s :     2.781609
      pz      :     1.001889  p :     2.996449
      px      :     0.991142
      py      :     1.003418
      dz2     :     0.105836  d :     0.425869
      dxz     :     0.088009
      dyz     :     0.079260
      dx2y2   :     0.109515
      dxy     :     0.043250
      f0      :     0.007368  f :     0.047528
      f+1     :     0.007422
      f-1     :     0.008995
      f+2     :     0.006664
      f-2     :     0.008045
      f+3     :     0.004770
      f-3     :     0.004264
 17 C s       :     2.766985  s :     2.766985
      pz      :     0.987781  p :     2.995074
      px      :     1.007924
      py      :     0.999369
      dz2     :     0.085041  d :     0.440819
      dxz     :     0.082700
      dyz     :     0.105626
      dx2y2   :     0.069963
      dxy     :     0.097488
      f0      :     0.008549  f :     0.048344
      f+1     :     0.007601
      f-1     :     0.005386
      f+2     :     0.008751
      f-2     :     0.005448
      f+3     :     0.006961
      f-3     :     0.005648
 18 C s       :     2.763329  s :     2.763329
      pz      :     0.985409  p :     3.007494
      px      :     1.008389
      py      :     1.013696
      dz2     :     0.077810  d :     0.435599
      dxz     :     0.105344
      dyz     :     0.101696
      dx2y2   :     0.078809
      dxy     :     0.071940
      f0      :     0.010786  f :     0.048230
      f+1     :     0.006901
      f-1     :     0.005306
      f+2     :     0.005735
      f-2     :     0.007655
      f+3     :     0.006502
      f-3     :     0.005345
 19 C s       :     2.785625  s :     2.785625
      pz      :     0.997935  p :     2.996647
      px      :     0.998755
      py      :     0.999957
      dz2     :     0.109622  d :     0.411603
      dxz     :     0.085828
      dyz     :     0.075210
      dx2y2   :     0.095377
      dxy     :     0.045567
      f0      :     0.006563  f :     0.044810
      f+1     :     0.009622
      f-1     :     0.008270
      f+2     :     0.005943
      f-2     :     0.006159
      f+3     :     0.002580
      f-3     :     0.005673
 20 H s       :     0.812829  s :     0.812829
      pz      :     0.018363  p :     0.059320
      px      :     0.018493
      py      :     0.022463
 21 H s       :     0.812487  s :     0.812487
      pz      :     0.021682  p :     0.065749
      px      :     0.019579
      py      :     0.024488
 22 H s       :     0.813655  s :     0.813655
      pz      :     0.012819  p :     0.062454
      px      :     0.014491
      py      :     0.035144
 23 H s       :     0.811379  s :     0.811379
      pz      :     0.013861  p :     0.055939
      px      :     0.030818
      py      :     0.011260
 24 H s       :     0.809437  s :     0.809437
      pz      :     0.021984  p :     0.060122
      px      :     0.012470
      py      :     0.025667
 25 H s       :     0.811489  s :     0.811489
      pz      :     0.015631  p :     0.065772
      px      :     0.026359
      py      :     0.023782
 26 H s       :     0.814961  s :     0.814961
      pz      :     0.021636  p :     0.065623
      px      :     0.022687
      py      :     0.021300
 27 H s       :     0.814738  s :     0.814738
      pz      :     0.019134  p :     0.065382
      px      :     0.013920
      py      :     0.032328
 28 H s       :     0.815773  s :     0.815773
      pz      :     0.013058  p :     0.062767
      px      :     0.034100
      py      :     0.015609
 29 H s       :     0.816274  s :     0.816274
      pz      :     0.012918  p :     0.058800
      px      :     0.011547
      py      :     0.034335
 30 C s       :     2.779469  s :     2.779469
      pz      :     0.988903  p :     3.000108
      px      :     1.020691
      py      :     0.990514
      dz2     :     0.069141  d :     0.415592
      dxz     :     0.101935
      dyz     :     0.101717
      dx2y2   :     0.072906
      dxy     :     0.069893
      f0      :     0.007232  f :     0.044177
      f+1     :     0.003493
      f-1     :     0.009799
      f+2     :     0.005865
      f-2     :     0.006791
      f+3     :     0.004599
      f-3     :     0.006399
 31 C s       :     2.754317  s :     2.754317
      pz      :     1.005347  p :     3.009756
      px      :     1.007994
      py      :     0.996414
      dz2     :     0.118579  d :     0.439211
      dxz     :     0.066868
      dyz     :     0.106537
      dx2y2   :     0.039911
      dxy     :     0.107316
      f0      :     0.007736  f :     0.050587
      f+1     :     0.009773
      f-1     :     0.009521
      f+2     :     0.008634
      f-2     :     0.006752
      f+3     :     0.002760
      f-3     :     0.005410
 32 C s       :     2.772601  s :     2.772601
      pz      :     1.002224  p :     2.995584
      px      :     1.011266
      py      :     0.982094
      dz2     :     0.075004  d :     0.428659
      dxz     :     0.099665
      dyz     :     0.106469
      dx2y2   :     0.077897
      dxy     :     0.069623
      f0      :     0.010320  f :     0.046280
      f+1     :     0.003832
      f-1     :     0.007185
      f+2     :     0.006349
      f-2     :     0.007910
      f+3     :     0.005278
      f-3     :     0.005406
 33 C s       :     2.785105  s :     2.785105
      pz      :     1.011834  p :     3.002848
      px      :     1.003657
      py      :     0.987356
      dz2     :     0.088985  d :     0.396936
      dxz     :     0.080967
      dyz     :     0.090819
      dx2y2   :     0.074993
      dxy     :     0.061171
      f0      :     0.008968  f :     0.044839
      f+1     :     0.007471
      f-1     :     0.008668
      f+2     :     0.004015
      f-2     :     0.004922
      f+3     :     0.005873
      f-3     :     0.004922
 34 C s       :     2.773509  s :     2.773509
      pz      :     1.005528  p :     3.011099
      px      :     1.016726
      py      :     0.988845
      dz2     :     0.105934  d :     0.412470
      dxz     :     0.072013
      dyz     :     0.096505
      dx2y2   :     0.058277
      dxy     :     0.079741
      f0      :     0.007186  f :     0.045416
      f+1     :     0.009283
      f-1     :     0.009832
      f+2     :     0.004488
      f-2     :     0.005414
      f+3     :     0.004714
      f-3     :     0.004499
 35 H s       :     0.812823  s :     0.812823
      pz      :     0.022857  p :     0.059274
      px      :     0.022023
      py      :     0.014394
 36 H s       :     0.814895  s :     0.814895
      pz      :     0.022888  p :     0.068855
      px      :     0.029814
      py      :     0.016152
 37 H s       :     0.810494  s :     0.810494
      pz      :     0.017124  p :     0.072498
      px      :     0.035050
      py      :     0.020323
 38 H s       :     0.808033  s :     0.808033
      pz      :     0.013593  p :     0.061803
      px      :     0.025461
      py      :     0.022749
 39 H s       :     0.817206  s :     0.817206
      pz      :     0.020793  p :     0.069008
      px      :     0.032828
      py      :     0.015386
 40 H s       :     0.813323  s :     0.813323
      pz      :     0.020491  p :     0.062663
      px      :     0.022967
      py      :     0.019205
 41 H s       :     0.816078  s :     0.816078
      pz      :     0.020907  p :     0.069776
      px      :     0.024371
      py      :     0.024498
 42 H s       :     0.805934  s :     0.805934
      pz      :     0.014063  p :     0.060213
      px      :     0.033490
      py      :     0.012660
 43 H s       :     0.811829  s :     0.811829
      pz      :     0.017514  p :     0.069559
      px      :     0.024941
      py      :     0.027103
 44 H s       :     0.812043  s :     0.812043
      pz      :     0.015795  p :     0.068189
      px      :     0.035966
      py      :     0.016427
 45 C s       :     2.760433  s :     2.760433
      pz      :     1.012261  p :     3.012005
      px      :     1.019693
      py      :     0.980051
      dz2     :     0.083633  d :     0.424720
      dxz     :     0.083114
      dyz     :     0.106210
      dx2y2   :     0.072424
      dxy     :     0.079339
      f0      :     0.009205  f :     0.047415
      f+1     :     0.005752
      f-1     :     0.008205
      f+2     :     0.005406
      f-2     :     0.008179
      f+3     :     0.005506
      f-3     :     0.005163
 46 C s       :     2.773191  s :     2.773191
      pz      :     1.007727  p :     3.002949
      px      :     1.011768
      py      :     0.983454
      dz2     :     0.102290  d :     0.426460
      dxz     :     0.080005
      dyz     :     0.097957
      dx2y2   :     0.039774
      dxy     :     0.106434
      f0      :     0.008501  f :     0.047043
      f+1     :     0.007102
      f-1     :     0.009931
      f+2     :     0.007027
      f-2     :     0.005103
      f+3     :     0.003134
      f-3     :     0.006245
 47 C s       :     2.804681  s :     2.804681
      pz      :     0.992139  p :     2.994553
      px      :     1.016323
      py      :     0.986091
      dz2     :     0.066314  d :     0.389974
      dxz     :     0.076474
      dyz     :     0.095600
      dx2y2   :     0.089343
      dxy     :     0.062243
      f0      :     0.004901  f :     0.040832
      f+1     :     0.003904
      f-1     :     0.009093
      f+2     :     0.005506
      f-2     :     0.005997
      f+3     :     0.006524
      f-3     :     0.004907
 48 C s       :     2.782659  s :     2.782659
      pz      :     1.003121  p :     3.008138
      px      :     1.027029
      py      :     0.977988
      dz2     :     0.099855  d :     0.416775
      dxz     :     0.064843
      dyz     :     0.107008
      dx2y2   :     0.047140
      dxy     :     0.097930
      f0      :     0.008169  f :     0.044270
      f+1     :     0.006486
      f-1     :     0.007752
      f+2     :     0.007271
      f-2     :     0.006405
      f+3     :     0.003580
      f-3     :     0.004606
 49 C s       :     2.772633  s :     2.772633
      pz      :     1.003028  p :     3.002814
      px      :     1.016018
      py      :     0.983768
      dz2     :     0.085375  d :     0.414076
      dxz     :     0.089306
      dyz     :     0.087799
      dx2y2   :     0.070183
      dxy     :     0.081413
      f0      :     0.008287  f :     0.045562
      f+1     :     0.005555
      f-1     :     0.007929
      f+2     :     0.007867
      f-2     :     0.004439
      f+3     :     0.004859
      f-3     :     0.006626
 50 H s       :     0.803417  s :     0.803417
      pz      :     0.021761  p :     0.070474
      px      :     0.026093
      py      :     0.022620
 51 H s       :     0.817744  s :     0.817744
      pz      :     0.018206  p :     0.069296
      px      :     0.034322
      py      :     0.016768
 52 H s       :     0.818864  s :     0.818864
      pz      :     0.019612  p :     0.070665
      px      :     0.030436
      py      :     0.020617
 53 H s       :     0.815027  s :     0.815027
      pz      :     0.011936  p :     0.058655
      px      :     0.025987
      py      :     0.020731
 54 H s       :     0.818881  s :     0.818881
      pz      :     0.024908  p :     0.056427
      px      :     0.019473
      py      :     0.012047
 55 H s       :     0.813460  s :     0.813460
      pz      :     0.014631  p :     0.062064
      px      :     0.033962
      py      :     0.013470
 56 H s       :     0.817030  s :     0.817030
      pz      :     0.014701  p :     0.062012
      px      :     0.021437
      py      :     0.025874
 57 H s       :     0.814772  s :     0.814772
      pz      :     0.013528  p :     0.064583
      px      :     0.031423
      py      :     0.019632
 58 H s       :     0.811396  s :     0.811396
      pz      :     0.015324  p :     0.065132
      px      :     0.030075
      py      :     0.019732
 59 H s       :     0.811001  s :     0.811001
      pz      :     0.025750  p :     0.065585
      px      :     0.025360
      py      :     0.014476
 60 C s       :     2.774520  s :     2.774520
      pz      :     0.998677  p :     2.997941
      px      :     1.000203
      py      :     0.999061
      dz2     :     0.090574  d :     0.425017
      dxz     :     0.102513
      dyz     :     0.049536
      dx2y2   :     0.079486
      dxy     :     0.102908
      f0      :     0.005031  f :     0.047091
      f+1     :     0.007779
      f-1     :     0.005484
      f+2     :     0.007025
      f-2     :     0.007482
      f+3     :     0.007682
      f-3     :     0.006607
 61 C s       :     2.765361  s :     2.765361
      pz      :     0.997857  p :     2.996552
      px      :     0.997009
      py      :     1.001686
      dz2     :     0.066036  d :     0.441011
      dxz     :     0.092269
      dyz     :     0.087924
      dx2y2   :     0.096531
      dxy     :     0.098251
      f0      :     0.004487  f :     0.048767
      f+1     :     0.004812
      f-1     :     0.007904
      f+2     :     0.006545
      f-2     :     0.007836
      f+3     :     0.007239
      f-3     :     0.009944
 62 C s       :     2.755807  s :     2.755807
      pz      :     1.007763  p :     3.000052
      px      :     1.001853
      py      :     0.990435
      dz2     :     0.059217  d :     0.452067
      dxz     :     0.098838
      dyz     :     0.110050
      dx2y2   :     0.066180
      dxy     :     0.117782
      f0      :     0.006697  f :     0.049787
      f+1     :     0.006869
      f-1     :     0.006057
      f+2     :     0.006465
      f-2     :     0.008116
      f+3     :     0.008183
      f-3     :     0.007400
 63 C s       :     2.769992  s :     2.769992
      pz      :     0.992413  p :     3.001234
      px      :     1.013398
      py      :     0.995422
      dz2     :     0.113306  d :     0.423930
      dxz     :     0.053801
      dyz     :     0.074917
      dx2y2   :     0.089523
      dxy     :     0.092384
      f0      :     0.005063  f :     0.045998
      f+1     :     0.006251
      f-1     :     0.006336
      f+2     :     0.008700
      f-2     :     0.005942
      f+3     :     0.005694
      f-3     :     0.008013
 64 C s       :     2.783374  s :     2.783374
      pz      :     1.001831  p :     2.993832
      px      :     1.006401
      py      :     0.985600
      dz2     :     0.075558  d :     0.419165
      dxz     :     0.071932
      dyz     :     0.111970
      dx2y2   :     0.097300
      dxy     :     0.062404
      f0      :     0.007217  f :     0.044905
      f+1     :     0.004900
      f-1     :     0.007631
      f+2     :     0.006382
      f-2     :     0.006207
      f+3     :     0.006702
      f-3     :     0.005865
 65 H s       :     0.804656  s :     0.804656
      pz      :     0.027898  p :     0.058071
      px      :     0.018957
      py      :     0.011217
 66 H s       :     0.811296  s :     0.811296
      pz      :     0.014443  p :     0.065529
      px      :     0.020989
      py      :     0.030097
 67 H s       :     0.808607  s :     0.808607
      pz      :     0.020274  p :     0.062536
      px      :     0.027861
      py      :     0.014401
 68 H s       :     0.813556  s :     0.813556
      pz      :     0.030169  p :     0.060850
      px      :     0.014613
      py      :     0.016068
 69 H s       :     0.812523  s :     0.812523
      pz      :     0.021997  p :     0.066072
      px      :     0.021821
      py      :     0.022254
 70 H s       :     0.811366  s :     0.811366
      pz      :     0.021182  p :     0.064299
      px      :     0.020882
      py      :     0.022236
 71 H s       :     0.816844  s :     0.816844
      pz      :     0.032751  p :     0.059909
      px      :     0.014634
      py      :     0.012523
 72 H s       :     0.816376  s :     0.816376
      pz      :     0.016733  p :     0.071047
      px      :     0.034719
      py      :     0.019595
 73 H s       :     0.818454  s :     0.818454
      pz      :     0.023502  p :     0.057301
      px      :     0.011996
      py      :     0.021802
 74 H s       :     0.817097  s :     0.817097
      pz      :     0.017169  p :     0.065526
      px      :     0.033254
      py      :     0.015103
 75 C s       :     2.765656  s :     2.765656
      pz      :     1.006907  p :     3.000506
      px      :     0.999055
      py      :     0.994544
      dz2     :     0.066213  d :     0.432652
      dxz     :     0.079622
      dyz     :     0.080381
      dx2y2   :     0.099214
      dxy     :     0.107222
      f0      :     0.005432  f :     0.048897
      f+1     :     0.004575
      f-1     :     0.003943
      f+2     :     0.007508
      f-2     :     0.007959
      f+3     :     0.008712
      f-3     :     0.010769
 76 C s       :     2.787555  s :     2.787555
      pz      :     1.004973  p :     2.990783
      px      :     0.996263
      py      :     0.989547
      dz2     :     0.053866  d :     0.409062
      dxz     :     0.073106
      dyz     :     0.100714
      dx2y2   :     0.100137
      dxy     :     0.081238
      f0      :     0.003772  f :     0.044813
      f+1     :     0.005245
      f-1     :     0.007812
      f+2     :     0.007509
      f-2     :     0.004178
      f+3     :     0.008819
      f-3     :     0.007477
 77 C s       :     2.756751  s :     2.756751
      pz      :     1.004942  p :     3.001936
      px      :     0.997809
      py      :     0.999186
      dz2     :     0.072512  d :     0.437304
      dxz     :     0.083054
      dyz     :     0.080964
      dx2y2   :     0.104756
      dxy     :     0.096019
      f0      :     0.005319  f :     0.049393
      f+1     :     0.008660
      f-1     :     0.004107
      f+2     :     0.005495
      f-2     :     0.007631
      f+3     :     0.010378
      f-3     :     0.007803
 78 C s       :     2.754588  s :     2.754588
      pz      :     1.002682  p :     2.997347
      px      :     0.999057
      py      :     0.995607
      dz2     :     0.103781  d :     0.448826
      dxz     :     0.056206
      dyz     :     0.089771
      dx2y2   :     0.096272
      dxy     :     0.102796
      f0      :     0.005584  f :     0.051344
      f+1     :     0.003929
      f-1     :     0.007894
      f+2     :     0.005532
      f-2     :     0.010385
      f+3     :     0.007080
      f-3     :     0.010939
 79 C s       :     2.751688  s :     2.751688
      pz      :     1.011718  p :     3.007350
      px      :     1.000502
      py      :     0.995131
      dz2     :     0.053515  d :     0.443537
      dxz     :     0.101805
      dyz     :     0.095888
      dx2y2   :     0.102082
      dxy     :     0.090247
      f0      :     0.004908  f :     0.050881
      f+1     :     0.006346
      f-1     :     0.008502
      f+2     :     0.008815
      f-2     :     0.004770
      f+3     :     0.007003
      f-3     :     0.010537
 80 H s       :     0.810902  s :     0.810902
      pz      :     0.024314  p :     0.066849
      px      :     0.020394
      py      :     0.022141
 81 H s       :     0.813599  s :     0.813599
      pz      :     0.033253  p :     0.060972
      px      :     0.013357
      py      :     0.014362
 82 H s       :     0.811245  s :     0.811245
      pz      :     0.026738  p :     0.060721
      px      :     0.012982
      py      :     0.021000
 83 H s       :     0.812842  s :     0.812842
      pz      :     0.022533  p :     0.063025
      px      :     0.028054
      py      :     0.012437
 84 H s       :     0.815985  s :     0.815985
      pz      :     0.022106  p :     0.072596
      px      :     0.017770
      py      :     0.032720
 85 H s       :     0.816341  s :     0.816341
      pz      :     0.032403  p :     0.067009
      px      :     0.018557
      py      :     0.016049
 86 H s       :     0.807676  s :     0.807676
      pz      :     0.016122  p :     0.064240
      px      :     0.029187
      py      :     0.018931
 87 H s       :     0.813092  s :     0.813092
      pz      :     0.034253  p :     0.065267
      px      :     0.015803
      py      :     0.015212
 88 H s       :     0.813836  s :     0.813836
      pz      :     0.024848  p :     0.069489
      px      :     0.025547
      py      :     0.019094
 89 H s       :     0.795685  s :     0.795685
      pz      :     0.026210  p :     0.069688
      px      :     0.016719
      py      :     0.026760


                      *****************************
                      * 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      6.2059     6.0000    -0.2059     4.0251     3.7051     0.3200
  1 C      6.1186     6.0000    -0.1186     3.9382     3.6243     0.3139
  2 C      6.1201     6.0000    -0.1201     3.9810     3.6657     0.3152
  3 C      6.2027     6.0000    -0.2027     4.0254     3.6982     0.3272
  4 C      6.1486     6.0000    -0.1486     3.9995     3.6826     0.3169
  5 H      0.9204     1.0000     0.0796     0.9787     0.9259     0.0528
  6 H      0.9129     1.0000     0.0871     0.9830     0.9310     0.0520
  7 H      0.9452     1.0000     0.0548     1.0045     0.9494     0.0552
  8 H      0.9310     1.0000     0.0690     0.9872     0.9347     0.0525
  9 H      0.9351     1.0000     0.0649     1.0108     0.9598     0.0509
 10 H      0.9169     1.0000     0.0831     0.9833     0.9292     0.0541
 11 H      0.9063     1.0000     0.0937     0.9843     0.9321     0.0523
 12 H      0.9120     1.0000     0.0880     0.9838     0.9310     0.0529
 13 H      0.9140     1.0000     0.0860     0.9915     0.9425     0.0489
 14 H      0.9113     1.0000     0.0887     0.9862     0.9343     0.0519
 15 C      6.1576     6.0000    -0.1576     3.9931     3.6680     0.3252
 16 C      6.1941     6.0000    -0.1941     4.0238     3.6991     0.3248
 17 C      6.1440     6.0000    -0.1440     4.0063     3.6897     0.3166
 18 C      6.1855     6.0000    -0.1855     4.0082     3.6882     0.3200
 19 C      6.1653     6.0000    -0.1653     4.0079     3.6801     0.3278
 20 H      0.9372     1.0000     0.0628     0.9909     0.9349     0.0560
 21 H      0.9154     1.0000     0.0846     0.9873     0.9360     0.0513
 22 H      0.9075     1.0000     0.0925     0.9818     0.9303     0.0516
 23 H      0.9126     1.0000     0.0874     0.9862     0.9310     0.0552
 24 H      0.9236     1.0000     0.0764     0.9875     0.9331     0.0543
 25 H      0.9060     1.0000     0.0940     0.9826     0.9316     0.0510
 26 H      0.9156     1.0000     0.0844     0.9826     0.9310     0.0515
 27 H      0.9116     1.0000     0.0884     0.9877     0.9357     0.0520
 28 H      0.9031     1.0000     0.0969     0.9842     0.9327     0.0515
 29 H      0.9218     1.0000     0.0782     0.9872     0.9305     0.0567
 30 C      6.2185     6.0000    -0.2185     4.0314     3.6979     0.3334
 31 C      6.0931     6.0000    -0.0931     3.9662     3.6554     0.3108
 32 C      6.2019     6.0000    -0.2019     4.0230     3.6946     0.3284
 33 C      6.1229     6.0000    -0.1229     3.9983     3.6739     0.3244
 34 C      6.1888     6.0000    -0.1888     4.0180     3.6956     0.3224
 35 H      0.9211     1.0000     0.0789     0.9934     0.9382     0.0551
 36 H      0.9132     1.0000     0.0868     0.9887     0.9365     0.0523
 37 H      0.9273     1.0000     0.0727     0.9946     0.9435     0.0511
 38 H      0.9146     1.0000     0.0854     0.9852     0.9332     0.0520
 39 H      0.9395     1.0000     0.0605     0.9975     0.9441     0.0534
 40 H      0.9133     1.0000     0.0867     0.9809     0.9276     0.0533
 41 H      0.9115     1.0000     0.0885     0.9893     0.9382     0.0510
 42 H      0.9198     1.0000     0.0802     0.9895     0.9356     0.0539
 43 H      0.9218     1.0000     0.0782     0.9903     0.9393     0.0510
 44 H      0.8949     1.0000     0.1051     0.9791     0.9293     0.0498
 45 C      6.1637     6.0000    -0.1637     3.9928     3.6759     0.3169
 46 C      6.1901     6.0000    -0.1901     4.0015     3.6770     0.3245
 47 C      6.1653     6.0000    -0.1653     3.9927     3.6597     0.3330
 48 C      6.1861     6.0000    -0.1861     3.9909     3.6625     0.3283
 49 C      6.1446     6.0000    -0.1446     4.0025     3.6859     0.3166
 50 H      0.9113     1.0000     0.0887     0.9845     0.9339     0.0506
 51 H      0.9111     1.0000     0.0889     0.9862     0.9357     0.0505
 52 H      0.9155     1.0000     0.0845     0.9852     0.9344     0.0508
 53 H      0.9132     1.0000     0.0868     0.9816     0.9282     0.0533
 54 H      0.9230     1.0000     0.0770     0.9894     0.9310     0.0584
 55 H      0.9013     1.0000     0.0987     0.9845     0.9319     0.0525
 56 H      0.9391     1.0000     0.0609     0.9980     0.9404     0.0576
 57 H      0.9109     1.0000     0.0891     0.9864     0.9337     0.0527
 58 H      0.9127     1.0000     0.0873     0.9872     0.9355     0.0517
 59 H      0.9106     1.0000     0.0894     0.9861     0.9350     0.0511
 60 C      6.1227     6.0000    -0.1227     3.9951     3.6770     0.3181
 61 C      6.1645     6.0000    -0.1645     4.0181     3.7007     0.3174
 62 C      6.1537     6.0000    -0.1537     3.9988     3.6861     0.3127
 63 C      6.1963     6.0000    -0.1963     3.9968     3.6762     0.3206
 64 C      6.2159     6.0000    -0.2159     4.0089     3.6820     0.3269
 65 H      0.9282     1.0000     0.0718     0.9970     0.9419     0.0550
 66 H      0.9097     1.0000     0.0903     0.9877     0.9373     0.0504
 67 H      0.9172     1.0000     0.0828     0.9843     0.9323     0.0520
 68 H      0.9070     1.0000     0.0930     0.9844     0.9325     0.0519
 69 H      0.9119     1.0000     0.0881     0.9849     0.9347     0.0502
 70 H      0.9211     1.0000     0.0789     0.9833     0.9305     0.0528
 71 H      0.9207     1.0000     0.0793     0.9838     0.9295     0.0543
 72 H      0.9073     1.0000     0.0927     0.9854     0.9358     0.0497
 73 H      0.9100     1.0000     0.0900     0.9801     0.9255     0.0546
 74 H      0.9133     1.0000     0.0867     0.9811     0.9290     0.0521
 75 C      6.2017     6.0000    -0.2017     4.0368     3.7160     0.3208
 76 C      6.1705     6.0000    -0.1705     3.9944     3.6653     0.3291
 77 C      6.1695     6.0000    -0.1695     3.9976     3.6803     0.3173
 78 C      6.1828     6.0000    -0.1828     3.9983     3.6804     0.3179
 79 C      6.1351     6.0000    -0.1351     3.9674     3.6506     0.3168
 80 H      0.9096     1.0000     0.0904     0.9813     0.9307     0.0506
 81 H      0.8995     1.0000     0.1005     0.9880     0.9365     0.0515
 82 H      0.9119     1.0000     0.0881     0.9879     0.9344     0.0535
 83 H      0.9124     1.0000     0.0876     0.9841     0.9310     0.0532
 84 H      0.9070     1.0000     0.0930     0.9854     0.9375     0.0479
 85 H      0.9337     1.0000     0.0663     0.9857     0.9328     0.0529
 86 H      0.9229     1.0000     0.0771     0.9893     0.9363     0.0530
 87 H      0.9001     1.0000     0.0999     0.9791     0.9291     0.0500
 88 H      0.8885     1.0000     0.1115     0.9744     0.9258     0.0486
 89 H      0.9531     1.0000     0.0469     0.9852     0.9280     0.0572

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9021 B(  0-C ,  4-C ) :   0.9070 B(  0-C ,  5-H ) :   0.9612 
B(  0-C ,  6-H ) :   0.9559 B(  1-C ,  2-C ) :   0.8836 B(  1-C ,  7-H ) :   0.9462 
B(  1-C ,  8-H ) :   0.9577 B(  2-C ,  3-C ) :   0.9109 B(  2-C ,  9-H ) :   0.9580 
B(  2-C , 10-H ) :   0.9499 B(  3-C ,  4-C ) :   0.9054 B(  3-C , 11-H ) :   0.9484 
B(  3-C , 12-H ) :   0.9544 B(  4-C , 13-H ) :   0.9556 B(  4-C , 14-H ) :   0.9541 
B( 15-C , 16-C ) :   0.9110 B( 15-C , 19-C ) :   0.9015 B( 15-C , 20-H ) :   0.9449 
B( 15-C , 21-H ) :   0.9481 B( 16-C , 17-C ) :   0.9233 B( 16-C , 22-H ) :   0.9483 
B( 16-C , 23-H ) :   0.9444 B( 17-C , 18-C ) :   0.9091 B( 17-C , 24-H ) :   0.9530 
B( 17-C , 25-H ) :   0.9483 B( 18-C , 19-C ) :   0.9091 B( 18-C , 26-H ) :   0.9537 
B( 18-C , 27-H ) :   0.9565 B( 19-C , 28-H ) :   0.9471 B( 19-C , 29-H ) :   0.9513 
B( 30-C , 31-C ) :   0.8991 B( 30-C , 34-C ) :   0.9050 B( 30-C , 35-H ) :   0.9544 
B( 30-C , 36-H ) :   0.9540 B( 31-C , 32-C ) :   0.9087 B( 31-C , 37-H ) :   0.9467 
B( 31-C , 38-H ) :   0.9533 B( 32-C , 33-C ) :   0.9074 B( 32-C , 39-H ) :   0.9564 
B( 32-C , 40-H ) :   0.9511 B( 33-C , 34-C ) :   0.9208 B( 33-C , 41-H ) :   0.9463 
B( 33-C , 42-H ) :   0.9479 B( 34-C , 43-H ) :   0.9560 B( 34-C , 44-H ) :   0.9541 
B( 45-C , 46-C ) :   0.8924 B( 45-C , 49-C ) :   0.9100 B( 45-C , 50-H ) :   0.9614 
B( 45-C , 51-H ) :   0.9522 B( 46-C , 47-C ) :   0.9074 B( 46-C , 52-H ) :   0.9474 
B( 46-C , 53-H ) :   0.9567 B( 47-C , 48-C ) :   0.8940 B( 47-C , 54-H ) :   0.9410 
B( 47-C , 55-H ) :   0.9488 B( 48-C , 49-C ) :   0.9028 B( 48-C , 56-H ) :   0.9564 
B( 48-C , 57-H ) :   0.9506 B( 49-C , 58-H ) :   0.9502 B( 49-C , 59-H ) :   0.9517 
B( 60-C , 61-C ) :   0.9145 B( 60-C , 64-C ) :   0.9055 B( 60-C , 65-H ) :   0.9498 
B( 60-C , 66-H ) :   0.9481 B( 61-C , 62-C ) :   0.9166 B( 61-C , 67-H ) :   0.9474 
B( 61-C , 68-H ) :   0.9464 B( 62-C , 63-C ) :   0.9054 B( 62-C , 69-H ) :   0.9523 
B( 62-C , 70-H ) :   0.9526 B( 63-C , 64-C ) :   0.8999 B( 63-C , 71-H ) :   0.9498 
B( 63-C , 72-H ) :   0.9565 B( 64-C , 73-H ) :   0.9482 B( 64-C , 74-H ) :   0.9552 
B( 75-C , 76-C ) :   0.9134 B( 75-C , 79-C ) :   0.9113 B( 75-C , 80-H ) :   0.9592 
B( 75-C , 81-H ) :   0.9353 B( 76-C , 77-C ) :   0.9012 B( 76-C , 82-H ) :   0.9445 
B( 76-C , 83-H ) :   0.9545 B( 77-C , 78-C ) :   0.9070 B( 77-C , 84-H ) :   0.9554 
B( 77-C , 85-H ) :   0.9592 B( 78-C , 79-C ) :   0.8898 B( 78-C , 86-H ) :   0.9494 
B( 78-C , 87-H ) :   0.9556 B( 79-C , 88-H ) :   0.9402 B( 79-C , 89-H ) :   0.9557 



                *******************************************
                * 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 :   -0.249554
   1 C :   -0.179016
   2 C :   -0.182784
   3 C :   -0.246656
   4 C :   -0.204218
   5 H :    0.107160
   6 H :    0.114568
   7 H :    0.081904
   8 H :    0.101591
   9 H :    0.095509
  10 H :    0.108520
  11 H :    0.117168
  12 H :    0.112490
  13 H :    0.111013
  14 H :    0.112763
  15 C :   -0.214800
  16 C :   -0.234581
  17 C :   -0.197434
  18 C :   -0.234603
  19 C :   -0.212667
  20 H :    0.090043
  21 H :    0.110922
  22 H :    0.114824
  23 H :    0.112249
  24 H :    0.102906
  25 H :    0.116532
  26 H :    0.109185
  27 H :    0.115173
  28 H :    0.116303
  29 H :    0.106263
  30 C :   -0.266402
  31 C :   -0.157884
  32 C :   -0.250118
  33 C :   -0.177979
  34 C :   -0.234682
  35 H :    0.107402
  36 H :    0.111758
  37 H :    0.100795
  38 H :    0.109289
  39 H :    0.089321
  40 H :    0.114747
  41 H :    0.107623
  42 H :    0.105473
  43 H :    0.106250
  44 H :    0.127243
  45 C :   -0.214566
  46 C :   -0.245303
  47 C :   -0.206823
  48 C :   -0.235083
  49 C :   -0.194755
  50 H :    0.113474
  51 H :    0.114836
  52 H :    0.112100
  53 H :    0.111674
  54 H :    0.100088
  55 H :    0.118659
  56 H :    0.088458
  57 H :    0.113277
  58 H :    0.112679
  59 H :    0.113520
  60 C :   -0.180912
  61 C :   -0.211860
  62 C :   -0.207130
  63 C :   -0.242575
  64 C :   -0.255487
  65 H :    0.102551
  66 H :    0.111421
  67 H :    0.105890
  68 H :    0.115764
  69 H :    0.112355
  70 H :    0.104782
  71 H :    0.105017
  72 H :    0.118056
  73 H :    0.112755
  74 H :    0.111674
  75 C :   -0.243121
  76 C :   -0.211534
  77 C :   -0.226846
  78 C :   -0.231052
  79 C :   -0.199792
  80 H :    0.117715
  81 H :    0.120410
  82 H :    0.107060
  83 H :    0.114849
  84 H :    0.116695
  85 H :    0.096145
  86 H :    0.104450
  87 H :    0.126669
  88 H :    0.132383
  89 H :    0.077824
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.279750
   1 C :   -0.274501
   2 C :   -0.252732
   3 C :   -0.245101
   4 C :   -0.245400
   5 H :    0.136240
   6 H :    0.128465
   7 H :    0.120736
   8 H :    0.141938
   9 H :    0.110086
  10 H :    0.142003
  11 H :    0.129948
  12 H :    0.133094
  13 H :    0.117917
  14 H :    0.134253
  15 C :   -0.276002
  16 C :   -0.271869
  17 C :   -0.271405
  18 C :   -0.274737
  19 C :   -0.258936
  20 H :    0.137671
  21 H :    0.131176
  22 H :    0.133129
  23 H :    0.144349
  24 H :    0.141915
  25 H :    0.131924
  26 H :    0.129241
  27 H :    0.129478
  28 H :    0.131332
  29 H :    0.135134
  30 C :   -0.258762
  31 C :   -0.272841
  32 C :   -0.262202
  33 C :   -0.248390
  34 C :   -0.261440
  35 H :    0.139570
  36 H :    0.125193
  37 H :    0.125733
  38 H :    0.140058
  39 H :    0.123351
  40 H :    0.135027
  41 H :    0.122293
  42 H :    0.144667
  43 H :    0.128324
  44 H :    0.128812
  45 C :   -0.263746
  46 C :   -0.269511
  47 C :   -0.249770
  48 C :   -0.271928
  49 C :   -0.254525
  50 H :    0.135386
  51 H :    0.121860
  52 H :    0.119366
  53 H :    0.137343
  54 H :    0.135539
  55 H :    0.134199
  56 H :    0.130763
  57 H :    0.130986
  58 H :    0.133419
  59 H :    0.133070
  60 C :   -0.264794
  61 C :   -0.271919
  62 C :   -0.277812
  63 C :   -0.261097
  64 C :   -0.261339
  65 H :    0.147605
  66 H :    0.132371
  67 H :    0.138747
  68 H :    0.135778
  69 H :    0.131038
  70 H :    0.134109
  71 H :    0.134252
  72 H :    0.121428
  73 H :    0.135539
  74 H :    0.127022
  75 C :   -0.267360
  76 C :   -0.251265
  77 C :   -0.264651
  78 C :   -0.271980
  79 C :   -0.272840
  80 H :    0.130795
  81 H :    0.136241
  82 H :    0.138461
  83 H :    0.133851
  84 H :    0.119631
  85 H :    0.126739
  86 H :    0.139366
  87 H :    0.130865
  88 H :    0.125208
  89 H :    0.144571

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761866  s :     2.761866
      pz      :     1.011655  p :     3.023961
      px      :     0.991770
      py      :     1.020537
      dz2     :     0.100643  d :     0.443520
      dxz     :     0.096039
      dyz     :     0.082984
      dx2y2   :     0.075697
      dxy     :     0.088157
      f0      :     0.010981  f :     0.050403
      f+1     :     0.007217
      f-1     :     0.004984
      f+2     :     0.008967
      f-2     :     0.007143
      f+3     :     0.005077
      f-3     :     0.006034
  1 C s       :     2.757599  s :     2.757599
      pz      :     1.010574  p :     3.028480
      px      :     0.996021
      py      :     1.021885
      dz2     :     0.095074  d :     0.437049
      dxz     :     0.087651
      dyz     :     0.075361
      dx2y2   :     0.078027
      dxy     :     0.100937
      f0      :     0.006383  f :     0.051372
      f+1     :     0.007654
      f-1     :     0.007832
      f+2     :     0.010857
      f-2     :     0.004718
      f+3     :     0.008086
      f-3     :     0.005841
  2 C s       :     2.771266  s :     2.771266
      pz      :     0.999737  p :     3.030740
      px      :     0.999037
      py      :     1.031966
      dz2     :     0.080912  d :     0.404876
      dxz     :     0.105333
      dyz     :     0.055862
      dx2y2   :     0.091493
      dxy     :     0.071275
      f0      :     0.005768  f :     0.045850
      f+1     :     0.007178
      f-1     :     0.006412
      f+2     :     0.006099
      f-2     :     0.007173
      f+3     :     0.004992
      f-3     :     0.008229
  3 C s       :     2.797735  s :     2.797735
      pz      :     1.004967  p :     3.018708
      px      :     0.994098
      py      :     1.019644
      dz2     :     0.078263  d :     0.386860
      dxz     :     0.093113
      dyz     :     0.070158
      dx2y2   :     0.052552
      dxy     :     0.092773
      f0      :     0.007058  f :     0.041798
      f+1     :     0.007899
      f-1     :     0.004266
      f+2     :     0.005735
      f-2     :     0.005888
      f+3     :     0.006747
      f-3     :     0.004205
  4 C s       :     2.781256  s :     2.781256
      pz      :     1.017292  p :     3.027697
      px      :     0.988989
      py      :     1.021415
      dz2     :     0.085325  d :     0.392521
      dxz     :     0.087415
      dyz     :     0.063588
      dx2y2   :     0.093592
      dxy     :     0.062602
      f0      :     0.004686  f :     0.043926
      f+1     :     0.008209
      f-1     :     0.005968
      f+2     :     0.005701
      f-2     :     0.007933
      f+3     :     0.003901
      f-3     :     0.007528
  5 H s       :     0.798234  s :     0.798234
      pz      :     0.017742  p :     0.065526
      px      :     0.017407
      py      :     0.030377
  6 H s       :     0.803346  s :     0.803346
      pz      :     0.016306  p :     0.068189
      px      :     0.030915
      py      :     0.020969
  7 H s       :     0.807470  s :     0.807470
      pz      :     0.017086  p :     0.071794
      px      :     0.024146
      py      :     0.030563
  8 H s       :     0.792316  s :     0.792316
      pz      :     0.028559  p :     0.065745
      px      :     0.014984
      py      :     0.022202
  9 H s       :     0.810149  s :     0.810149
      pz      :     0.018665  p :     0.079765
      px      :     0.020007
      py      :     0.041093
 10 H s       :     0.798016  s :     0.798016
      pz      :     0.024324  p :     0.059981
      px      :     0.018503
      py      :     0.017154
 11 H s       :     0.805898  s :     0.805898
      pz      :     0.022663  p :     0.064155
      px      :     0.020950
      py      :     0.020541
 12 H s       :     0.802677  s :     0.802677
      pz      :     0.014306  p :     0.064229
      px      :     0.019785
      py      :     0.030138
 13 H s       :     0.806875  s :     0.806875
      pz      :     0.033959  p :     0.075208
      px      :     0.018120
      py      :     0.023129
 14 H s       :     0.803058  s :     0.803058
      pz      :     0.013958  p :     0.062689
      px      :     0.013281
      py      :     0.035450
 15 C s       :     2.784946  s :     2.784946
      pz      :     1.005123  p :     3.029150
      px      :     1.009022
      py      :     1.015005
      dz2     :     0.059776  d :     0.415524
      dxz     :     0.100486
      dyz     :     0.098363
      dx2y2   :     0.064456
      dxy     :     0.092443
      f0      :     0.007141  f :     0.046382
      f+1     :     0.008631
      f-1     :     0.005191
      f+2     :     0.005720
      f-2     :     0.006915
      f+3     :     0.008362
      f-3     :     0.004422
 16 C s       :     2.787747  s :     2.787747
      pz      :     1.005006  p :     3.021005
      px      :     1.002190
      py      :     1.013808
      dz2     :     0.104181  d :     0.415814
      dxz     :     0.086821
      dyz     :     0.077743
      dx2y2   :     0.105433
      dxy     :     0.041635
      f0      :     0.007377  f :     0.047303
      f+1     :     0.007510
      f-1     :     0.008869
      f+2     :     0.006667
      f-2     :     0.008034
      f+3     :     0.004690
      f-3     :     0.004156
 17 C s       :     2.772609  s :     2.772609
      pz      :     0.995030  p :     3.019414
      px      :     1.014803
      py      :     1.009581
      dz2     :     0.083576  d :     0.431343
      dxz     :     0.083742
      dyz     :     0.100607
      dx2y2   :     0.069607
      dxy     :     0.093811
      f0      :     0.008545  f :     0.048039
      f+1     :     0.007643
      f-1     :     0.005244
      f+2     :     0.008611
      f-2     :     0.005466
      f+3     :     0.007058
      f-3     :     0.005474
 18 C s       :     2.768996  s :     2.768996
      pz      :     0.990531  p :     3.032098
      px      :     1.014852
      py      :     1.026715
      dz2     :     0.075596  d :     0.425669
      dxz     :     0.104291
      dyz     :     0.099169
      dx2y2   :     0.077002
      dxy     :     0.069611
      f0      :     0.010811  f :     0.047974
      f+1     :     0.006812
      f-1     :     0.005348
      f+2     :     0.005659
      f-2     :     0.007579
      f+3     :     0.006560
      f-3     :     0.005205
 19 C s       :     2.792057  s :     2.792057
      pz      :     0.999894  p :     3.020702
      px      :     1.007852
      py      :     1.012956
      dz2     :     0.106312  d :     0.401606
      dxz     :     0.084962
      dyz     :     0.075207
      dx2y2   :     0.091312
      dxy     :     0.043812
      f0      :     0.006537  f :     0.044571
      f+1     :     0.009591
      f-1     :     0.008270
      f+2     :     0.005954
      f-2     :     0.006180
      f+3     :     0.002591
      f-3     :     0.005447
 20 H s       :     0.801808  s :     0.801808
      pz      :     0.018909  p :     0.060520
      px      :     0.018852
      py      :     0.022759
 21 H s       :     0.801759  s :     0.801759
      pz      :     0.022292  p :     0.067065
      px      :     0.020061
      py      :     0.024711
 22 H s       :     0.803294  s :     0.803294
      pz      :     0.013464  p :     0.063577
      px      :     0.015048
      py      :     0.035066
 23 H s       :     0.798578  s :     0.798578
      pz      :     0.014388  p :     0.057073
      px      :     0.030900
      py      :     0.011785
 24 H s       :     0.796574  s :     0.796574
      pz      :     0.022487  p :     0.061511
      px      :     0.013144
      py      :     0.025881
 25 H s       :     0.801049  s :     0.801049
      pz      :     0.016267  p :     0.067028
      px      :     0.026649
      py      :     0.024112
 26 H s       :     0.803734  s :     0.803734
      pz      :     0.022040  p :     0.067024
      px      :     0.023173
      py      :     0.021811
 27 H s       :     0.803801  s :     0.803801
      pz      :     0.019619  p :     0.066721
      px      :     0.014612
      py      :     0.032491
 28 H s       :     0.804719  s :     0.804719
      pz      :     0.013668  p :     0.063949
      px      :     0.034114
      py      :     0.016167
 29 H s       :     0.804866  s :     0.804866
      pz      :     0.013504  p :     0.060000
      px      :     0.012169
      py      :     0.034327
 30 C s       :     2.785952  s :     2.785952
      pz      :     0.995612  p :     3.023150
      px      :     1.034980
      py      :     0.992558
      dz2     :     0.069847  d :     0.405779
      dxz     :     0.097335
      dyz     :     0.098434
      dx2y2   :     0.071270
      dxy     :     0.068893
      f0      :     0.007143  f :     0.043881
      f+1     :     0.003459
      f-1     :     0.009882
      f+2     :     0.005734
      f-2     :     0.006717
      f+3     :     0.004559
      f-3     :     0.006387
 31 C s       :     2.760188  s :     2.760188
      pz      :     1.008232  p :     3.033441
      px      :     1.021082
      py      :     1.004127
      dz2     :     0.115733  d :     0.428903
      dxz     :     0.068762
      dyz     :     0.103011
      dx2y2   :     0.038392
      dxy     :     0.103005
      f0      :     0.007862  f :     0.050309
      f+1     :     0.009652
      f-1     :     0.009364
      f+2     :     0.008668
      f-2     :     0.006857
      f+3     :     0.002707
      f-3     :     0.005199
 32 C s       :     2.778811  s :     2.778811
      pz      :     1.008230  p :     3.018078
      px      :     1.025402
      py      :     0.984445
      dz2     :     0.074047  d :     0.419385
      dxz     :     0.096873
      dyz     :     0.104852
      dx2y2   :     0.075041
      dxy     :     0.068571
      f0      :     0.010280  f :     0.045929
      f+1     :     0.003908
      f-1     :     0.007085
      f+2     :     0.006263
      f-2     :     0.007809
      f+3     :     0.005205
      f-3     :     0.005380
 33 C s       :     2.791378  s :     2.791378
      pz      :     1.015191  p :     3.025888
      px      :     1.017059
      py      :     0.993638
      dz2     :     0.085103  d :     0.386526
      dxz     :     0.080376
      dyz     :     0.090568
      dx2y2   :     0.071356
      dxy     :     0.059123
      f0      :     0.008878  f :     0.044598
      f+1     :     0.007535
      f-1     :     0.008716
      f+2     :     0.003960
      f-2     :     0.004833
      f+3     :     0.005734
      f-3     :     0.004944
 34 C s       :     2.779430  s :     2.779430
      pz      :     1.009005  p :     3.034700
      px      :     1.029291
      py      :     0.996404
      dz2     :     0.101600  d :     0.402219
      dxz     :     0.072583
      dyz     :     0.095725
      dx2y2   :     0.056040
      dxy     :     0.076271
      f0      :     0.007039  f :     0.045091
      f+1     :     0.009291
      f-1     :     0.009941
      f+2     :     0.004446
      f-2     :     0.005354
      f+3     :     0.004581
      f-3     :     0.004438
 35 H s       :     0.799867  s :     0.799867
      pz      :     0.023209  p :     0.060564
      px      :     0.022402
      py      :     0.014953
 36 H s       :     0.804714  s :     0.804714
      pz      :     0.023228  p :     0.070093
      px      :     0.030123
      py      :     0.016742
 37 H s       :     0.800295  s :     0.800295
      pz      :     0.017831  p :     0.073972
      px      :     0.035114
      py      :     0.021027
 38 H s       :     0.796760  s :     0.796760
      pz      :     0.014269  p :     0.063182
      px      :     0.025701
      py      :     0.023212
 39 H s       :     0.806229  s :     0.806229
      pz      :     0.021348  p :     0.070419
      px      :     0.033037
      py      :     0.016035
 40 H s       :     0.800853  s :     0.800853
      pz      :     0.021079  p :     0.064121
      px      :     0.023341
      py      :     0.019701
 41 H s       :     0.806842  s :     0.806842
      pz      :     0.021429  p :     0.070865
      px      :     0.024582
      py      :     0.024854
 42 H s       :     0.794025  s :     0.794025
      pz      :     0.014657  p :     0.061307
      px      :     0.033419
      py      :     0.013231
 43 H s       :     0.800738  s :     0.800738
      pz      :     0.018139  p :     0.070939
      px      :     0.025297
      py      :     0.027502
 44 H s       :     0.801720  s :     0.801720
      pz      :     0.016448  p :     0.069468
      px      :     0.035919
      py      :     0.017100
 45 C s       :     2.766084  s :     2.766084
      pz      :     1.018424  p :     3.035458
      px      :     1.033238
      py      :     0.983796
      dz2     :     0.081121  d :     0.415074
      dxz     :     0.081311
      dyz     :     0.105598
      dx2y2   :     0.068721
      dxy     :     0.078323
      f0      :     0.009151  f :     0.047130
      f+1     :     0.005804
      f-1     :     0.008168
      f+2     :     0.005448
      f-2     :     0.008012
      f+3     :     0.005496
      f-3     :     0.005051
 46 C s       :     2.779153  s :     2.779153
      pz      :     1.010786  p :     3.027615
      px      :     1.025529
      py      :     0.991300
      dz2     :     0.100171  d :     0.416016
      dxz     :     0.079340
      dyz     :     0.096133
      dx2y2   :     0.038642
      dxy     :     0.101730
      f0      :     0.008432  f :     0.046727
      f+1     :     0.007083
      f-1     :     0.009998
      f+2     :     0.006980
      f-2     :     0.005038
      f+3     :     0.003126
      f-3     :     0.006069
 47 C s       :     2.811521  s :     2.811521
      pz      :     1.001200  p :     3.018189
      px      :     1.030072
      py      :     0.986917
      dz2     :     0.065896  d :     0.379493
      dxz     :     0.073166
      dyz     :     0.092521
      dx2y2   :     0.085313
      dxy     :     0.062598
      f0      :     0.004853  f :     0.040567
      f+1     :     0.003783
      f-1     :     0.009187
      f+2     :     0.005344
      f-2     :     0.006044
      f+3     :     0.006430
      f-3     :     0.004925
 48 C s       :     2.788814  s :     2.788814
      pz      :     1.005638  p :     3.032824
      px      :     1.042633
      py      :     0.984553
      dz2     :     0.098103  d :     0.406306
      dxz     :     0.065019
      dyz     :     0.103649
      dx2y2   :     0.045739
      dxy     :     0.093797
      f0      :     0.008188  f :     0.043984
      f+1     :     0.006412
      f-1     :     0.007719
      f+2     :     0.007275
      f-2     :     0.006403
      f+3     :     0.003526
      f-3     :     0.004463
 49 C s       :     2.778412  s :     2.778412
      pz      :     1.010024  p :     3.026856
      px      :     1.029631
      py      :     0.987201
      dz2     :     0.082904  d :     0.403950
      dxz     :     0.086140
      dyz     :     0.087618
      dx2y2   :     0.067127
      dxy     :     0.080161
      f0      :     0.008367  f :     0.045307
      f+1     :     0.005443
      f-1     :     0.007842
      f+2     :     0.007872
      f-2     :     0.004397
      f+3     :     0.004893
      f-3     :     0.006494
 50 H s       :     0.792757  s :     0.792757
      pz      :     0.022342  p :     0.071858
      px      :     0.026469
      py      :     0.023047
 51 H s       :     0.807431  s :     0.807431
      pz      :     0.018848  p :     0.070710
      px      :     0.034505
      py      :     0.017356
 52 H s       :     0.808608  s :     0.808608
      pz      :     0.020212  p :     0.072025
      px      :     0.030633
      py      :     0.021180
 53 H s       :     0.802748  s :     0.802748
      pz      :     0.012582  p :     0.059910
      px      :     0.026184
      py      :     0.021143
 54 H s       :     0.807054  s :     0.807054
      pz      :     0.025158  p :     0.057407
      px      :     0.019707
      py      :     0.012543
 55 H s       :     0.802709  s :     0.802709
      pz      :     0.015266  p :     0.063092
      px      :     0.033841
      py      :     0.013985
 56 H s       :     0.806061  s :     0.806061
      pz      :     0.015315  p :     0.063176
      px      :     0.021910
      py      :     0.025951
 57 H s       :     0.803173  s :     0.803173
      pz      :     0.014184  p :     0.065842
      px      :     0.031669
      py      :     0.019989
 58 H s       :     0.800215  s :     0.800215
      pz      :     0.015947  p :     0.066366
      px      :     0.030274
      py      :     0.020145
 59 H s       :     0.800092  s :     0.800092
      pz      :     0.026111  p :     0.066839
      px      :     0.025641
      py      :     0.015086
 60 C s       :     2.780541  s :     2.780541
      pz      :     1.009433  p :     3.022707
      px      :     1.007098
      py      :     1.006175
      dz2     :     0.088138  d :     0.414689
      dxz     :     0.097558
      dyz     :     0.050615
      dx2y2   :     0.079843
      dxy     :     0.098535
      f0      :     0.005125  f :     0.046857
      f+1     :     0.007541
      f-1     :     0.005441
      f+2     :     0.006972
      f-2     :     0.007597
      f+3     :     0.007490
      f-3     :     0.006690
 61 C s       :     2.771191  s :     2.771191
      pz      :     1.009382  p :     3.020835
      px      :     1.006211
      py      :     1.005242
      dz2     :     0.064622  d :     0.431330
      dxz     :     0.088405
      dyz     :     0.086445
      dx2y2   :     0.096874
      dxy     :     0.094984
      f0      :     0.004450  f :     0.048562
      f+1     :     0.004790
      f-1     :     0.007844
      f+2     :     0.006501
      f-2     :     0.007731
      f+3     :     0.007164
      f-3     :     0.010081
 62 C s       :     2.761185  s :     2.761185
      pz      :     1.017157  p :     3.024567
      px      :     1.009239
      py      :     0.998172
      dz2     :     0.061055  d :     0.442534
      dxz     :     0.094013
      dyz     :     0.106311
      dx2y2   :     0.067736
      dxy     :     0.113418
      f0      :     0.006635  f :     0.049526
      f+1     :     0.006887
      f-1     :     0.006138
      f+2     :     0.006527
      f-2     :     0.007721
      f+3     :     0.008215
      f-3     :     0.007402
 63 C s       :     2.775516  s :     2.775516
      pz      :     1.003678  p :     3.025754
      px      :     1.022497
      py      :     0.999579
      dz2     :     0.109938  d :     0.414070
      dxz     :     0.051915
      dyz     :     0.073867
      dx2y2   :     0.087794
      dxy     :     0.090555
      f0      :     0.004910  f :     0.045757
      f+1     :     0.006182
      f-1     :     0.006411
      f+2     :     0.008709
      f-2     :     0.005913
      f+3     :     0.005804
      f-3     :     0.007828
 64 C s       :     2.789163  s :     2.789163
      pz      :     1.009445  p :     3.018306
      px      :     1.016313
      py      :     0.992548
      dz2     :     0.075870  d :     0.409215
      dxz     :     0.068380
      dyz     :     0.108338
      dx2y2   :     0.093547
      dxy     :     0.063081
      f0      :     0.007153  f :     0.044654
      f+1     :     0.004907
      f-1     :     0.007640
      f+2     :     0.006149
      f-2     :     0.006254
      f+3     :     0.006709
      f-3     :     0.005843
 65 H s       :     0.793253  s :     0.793253
      pz      :     0.028066  p :     0.059142
      px      :     0.019245
      py      :     0.011831
 66 H s       :     0.800854  s :     0.800854
      pz      :     0.015099  p :     0.066775
      px      :     0.021403
      py      :     0.030273
 67 H s       :     0.797434  s :     0.797434
      pz      :     0.020707  p :     0.063819
      px      :     0.028094
      py      :     0.015018
 68 H s       :     0.802128  s :     0.802128
      pz      :     0.030285  p :     0.062094
      px      :     0.015219
      py      :     0.016589
 69 H s       :     0.801445  s :     0.801445
      pz      :     0.022464  p :     0.067517
      px      :     0.022301
      py      :     0.022753
 70 H s       :     0.800209  s :     0.800209
      pz      :     0.021707  p :     0.065682
      px      :     0.021336
      py      :     0.022638
 71 H s       :     0.804547  s :     0.804547
      pz      :     0.032854  p :     0.061201
      px      :     0.015188
      py      :     0.013159
 72 H s       :     0.806228  s :     0.806228
      pz      :     0.017353  p :     0.072344
      px      :     0.034780
      py      :     0.020211
 73 H s       :     0.806007  s :     0.806007
      pz      :     0.023752  p :     0.058454
      px      :     0.012568
      py      :     0.022135
 74 H s       :     0.806220  s :     0.806220
      pz      :     0.017711  p :     0.066758
      px      :     0.033336
      py      :     0.015711
 75 C s       :     2.771525  s :     2.771525
      pz      :     1.020836  p :     3.025261
      px      :     1.003624
      py      :     1.000801
      dz2     :     0.062140  d :     0.421950
      dxz     :     0.078696
      dyz     :     0.078655
      dx2y2   :     0.095612
      dxy     :     0.106848
      f0      :     0.005307  f :     0.048625
      f+1     :     0.004549
      f-1     :     0.003879
      f+2     :     0.007612
      f-2     :     0.007783
      f+3     :     0.008629
      f-3     :     0.010865
 76 C s       :     2.793940  s :     2.793940
      pz      :     1.016656  p :     3.013547
      px      :     1.004872
      py      :     0.992019
      dz2     :     0.053158  d :     0.399226
      dxz     :     0.069363
      dyz     :     0.098228
      dx2y2   :     0.097021
      dxy     :     0.081455
      f0      :     0.003758  f :     0.044552
      f+1     :     0.005290
      f-1     :     0.007666
      f+2     :     0.007333
      f-2     :     0.004203
      f+3     :     0.008879
      f-3     :     0.007423
 77 C s       :     2.762301  s :     2.762301
      pz      :     1.017176  p :     3.025767
      px      :     1.002680
      py      :     1.005912
      dz2     :     0.070260  d :     0.427516
      dxz     :     0.080821
      dyz     :     0.078575
      dx2y2   :     0.104725
      dxy     :     0.093135
      f0      :     0.005248  f :     0.049067
      f+1     :     0.008559
      f-1     :     0.004073
      f+2     :     0.005453
      f-2     :     0.007574
      f+3     :     0.010351
      f-3     :     0.007809
 78 C s       :     2.760051  s :     2.760051
      pz      :     1.013743  p :     3.021811
      px      :     1.008981
      py      :     0.999087
      dz2     :     0.100722  d :     0.439069
      dxz     :     0.055416
      dyz     :     0.087462
      dx2y2   :     0.096176
      dxy     :     0.099293
      f0      :     0.005485  f :     0.051048
      f+1     :     0.003903
      f-1     :     0.007751
      f+2     :     0.005480
      f-2     :     0.010438
      f+3     :     0.007091
      f-3     :     0.010901
 79 C s       :     2.757553  s :     2.757553
      pz      :     1.022193  p :     3.029613
      px      :     1.003939
      py      :     1.003481
      dz2     :     0.054460  d :     0.435109
      dxz     :     0.099783
      dyz     :     0.090430
      dx2y2   :     0.099264
      dxy     :     0.091172
      f0      :     0.004899  f :     0.050565
      f+1     :     0.006301
      f-1     :     0.008484
      f+2     :     0.008623
      f-2     :     0.004720
      f+3     :     0.006975
      f-3     :     0.010563
 80 H s       :     0.801068  s :     0.801068
      pz      :     0.024688  p :     0.068137
      px      :     0.020897
      py      :     0.022551
 81 H s       :     0.801534  s :     0.801534
      pz      :     0.033350  p :     0.062225
      px      :     0.013936
      py      :     0.014939
 82 H s       :     0.799756  s :     0.799756
      pz      :     0.026943  p :     0.061783
      px      :     0.013540
      py      :     0.021299
 83 H s       :     0.801970  s :     0.801970
      pz      :     0.022721  p :     0.064179
      px      :     0.028392
      py      :     0.013065
 84 H s       :     0.806380  s :     0.806380
      pz      :     0.022634  p :     0.073989
      px      :     0.018486
      py      :     0.032869
 85 H s       :     0.804685  s :     0.804685
      pz      :     0.032670  p :     0.068576
      px      :     0.019162
      py      :     0.016744
 86 H s       :     0.794918  s :     0.794918
      pz      :     0.016719  p :     0.065716
      px      :     0.029588
      py      :     0.019410
 87 H s       :     0.802635  s :     0.802635
      pz      :     0.034287  p :     0.066500
      px      :     0.016356
      py      :     0.015858
 88 H s       :     0.803985  s :     0.803985
      pz      :     0.025328  p :     0.070807
      px      :     0.025877
      py      :     0.019602
 89 H s       :     0.784077  s :     0.784077
      pz      :     0.026554  p :     0.071352
      px      :     0.017456
      py      :     0.027342


                      *****************************
                      * 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      6.2496     6.0000    -0.2496     3.9921     3.6764     0.3156
  1 C      6.1790     6.0000    -0.1790     3.9255     3.6158     0.3097
  2 C      6.1828     6.0000    -0.1828     3.9671     3.6560     0.3111
  3 C      6.2467     6.0000    -0.2467     4.0051     3.6820     0.3231
  4 C      6.2042     6.0000    -0.2042     3.9848     3.6716     0.3132
  5 H      0.8928     1.0000     0.1072     0.9704     0.9187     0.0517
  6 H      0.8854     1.0000     0.1146     0.9771     0.9264     0.0507
  7 H      0.9181     1.0000     0.0819     1.0019     0.9481     0.0538
  8 H      0.8984     1.0000     0.1016     0.9744     0.9233     0.0511
  9 H      0.9045     1.0000     0.0955     1.0051     0.9553     0.0497
 10 H      0.8915     1.0000     0.1085     0.9747     0.9217     0.0530
 11 H      0.8828     1.0000     0.1172     0.9772     0.9260     0.0512
 12 H      0.8875     1.0000     0.1125     0.9748     0.9230     0.0519
 13 H      0.8890     1.0000     0.1110     0.9838     0.9359     0.0479
 14 H      0.8872     1.0000     0.1128     0.9779     0.9269     0.0510
 15 C      6.2148     6.0000    -0.2148     3.9910     3.6703     0.3207
 16 C      6.2346     6.0000    -0.2346     4.0039     3.6838     0.3202
 17 C      6.1974     6.0000    -0.1974     3.9908     3.6784     0.3124
 18 C      6.2346     6.0000    -0.2346     3.9888     3.6729     0.3158
 19 C      6.2127     6.0000    -0.2127     3.9942     3.6708     0.3234
 20 H      0.9100     1.0000     0.0900     0.9847     0.9302     0.0546
 21 H      0.8891     1.0000     0.1109     0.9782     0.9282     0.0500
 22 H      0.8852     1.0000     0.1148     0.9752     0.9246     0.0506
 23 H      0.8878     1.0000     0.1122     0.9781     0.9241     0.0540
 24 H      0.8971     1.0000     0.1029     0.9780     0.9248     0.0532
 25 H      0.8835     1.0000     0.1165     0.9771     0.9271     0.0500
 26 H      0.8908     1.0000     0.1092     0.9735     0.9229     0.0505
 27 H      0.8848     1.0000     0.1152     0.9801     0.9294     0.0507
 28 H      0.8837     1.0000     0.1163     0.9778     0.9273     0.0506
 29 H      0.8937     1.0000     0.1063     0.9827     0.9274     0.0553
 30 C      6.2664     6.0000    -0.2664     4.0050     3.6762     0.3287
 31 C      6.1579     6.0000    -0.1579     3.9598     3.6533     0.3065
 32 C      6.2501     6.0000    -0.2501     3.9872     3.6633     0.3239
 33 C      6.1780     6.0000    -0.1780     3.9838     3.6638     0.3200
 34 C      6.2347     6.0000    -0.2347     3.9956     3.6774     0.3182
 35 H      0.8926     1.0000     0.1074     0.9848     0.9310     0.0538
 36 H      0.8882     1.0000     0.1118     0.9849     0.9340     0.0510
 37 H      0.8992     1.0000     0.1008     0.9897     0.9400     0.0497
 38 H      0.8907     1.0000     0.1093     0.9784     0.9275     0.0509
 39 H      0.9107     1.0000     0.0893     0.9937     0.9418     0.0520
 40 H      0.8853     1.0000     0.1147     0.9710     0.9189     0.0520
 41 H      0.8924     1.0000     0.1076     0.9931     0.9431     0.0500
 42 H      0.8945     1.0000     0.1055     0.9804     0.9275     0.0529
 43 H      0.8937     1.0000     0.1063     0.9825     0.9327     0.0498
 44 H      0.8728     1.0000     0.1272     0.9731     0.9244     0.0487
 45 C      6.2146     6.0000    -0.2146     3.9695     3.6567     0.3129
 46 C      6.2453     6.0000    -0.2453     3.9835     3.6633     0.3202
 47 C      6.2068     6.0000    -0.2068     3.9780     3.6496     0.3284
 48 C      6.2351     6.0000    -0.2351     3.9857     3.6619     0.3238
 49 C      6.1948     6.0000    -0.1948     3.9823     3.6697     0.3126
 50 H      0.8865     1.0000     0.1135     0.9752     0.9257     0.0495
 51 H      0.8852     1.0000     0.1148     0.9815     0.9323     0.0493
 52 H      0.8879     1.0000     0.1121     0.9778     0.9283     0.0495
 53 H      0.8883     1.0000     0.1117     0.9733     0.9211     0.0523
 54 H      0.8999     1.0000     0.1001     0.9863     0.9292     0.0571
 55 H      0.8813     1.0000     0.1187     0.9770     0.9254     0.0516
 56 H      0.9115     1.0000     0.0885     0.9936     0.9375     0.0562
 57 H      0.8867     1.0000     0.1133     0.9759     0.9243     0.0516
 58 H      0.8873     1.0000     0.1127     0.9801     0.9296     0.0505
 59 H      0.8865     1.0000     0.1135     0.9776     0.9275     0.0501
 60 C      6.1809     6.0000    -0.1809     3.9905     3.6764     0.3141
 61 C      6.2119     6.0000    -0.2119     4.0056     3.6925     0.3131
 62 C      6.2071     6.0000    -0.2071     3.9876     3.6789     0.3087
 63 C      6.2426     6.0000    -0.2426     3.9786     3.6621     0.3166
 64 C      6.2555     6.0000    -0.2555     3.9900     3.6675     0.3225
 65 H      0.8974     1.0000     0.1026     0.9890     0.9354     0.0537
 66 H      0.8886     1.0000     0.1114     0.9798     0.9304     0.0494
 67 H      0.8941     1.0000     0.1059     0.9763     0.9253     0.0510
 68 H      0.8842     1.0000     0.1158     0.9766     0.9258     0.0509
 69 H      0.8876     1.0000     0.1124     0.9765     0.9273     0.0491
 70 H      0.8952     1.0000     0.1048     0.9763     0.9247     0.0516
 71 H      0.8950     1.0000     0.1050     0.9740     0.9208     0.0533
 72 H      0.8819     1.0000     0.1181     0.9765     0.9279     0.0486
 73 H      0.8872     1.0000     0.1128     0.9720     0.9183     0.0536
 74 H      0.8883     1.0000     0.1117     0.9743     0.9232     0.0510
 75 C      6.2431     6.0000    -0.2431     4.0123     3.6960     0.3163
 76 C      6.2115     6.0000    -0.2115     3.9702     3.6454     0.3248
 77 C      6.2268     6.0000    -0.2268     3.9759     3.6625     0.3135
 78 C      6.2311     6.0000    -0.2311     3.9727     3.6590     0.3138
 79 C      6.1998     6.0000    -0.1998     3.9626     3.6497     0.3129
 80 H      0.8823     1.0000     0.1177     0.9774     0.9280     0.0494
 81 H      0.8796     1.0000     0.1204     0.9799     0.9292     0.0506
 82 H      0.8929     1.0000     0.1071     0.9820     0.9294     0.0526
 83 H      0.8852     1.0000     0.1148     0.9786     0.9267     0.0519
 84 H      0.8833     1.0000     0.1167     0.9790     0.9322     0.0469
 85 H      0.9039     1.0000     0.0961     0.9787     0.9271     0.0516
 86 H      0.8956     1.0000     0.1044     0.9783     0.9264     0.0519
 87 H      0.8733     1.0000     0.1267     0.9733     0.9245     0.0488
 88 H      0.8676     1.0000     0.1324     0.9707     0.9231     0.0476
 89 H      0.9222     1.0000     0.0778     0.9783     0.9227     0.0556

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9075 B(  0-C ,  4-C ) :   0.9125 B(  0-C ,  5-H ) :   0.9482 
B(  0-C ,  6-H ) :   0.9406 B(  1-C ,  2-C ) :   0.8908 B(  1-C ,  7-H ) :   0.9374 
B(  1-C ,  8-H ) :   0.9433 B(  2-C ,  3-C ) :   0.9182 B(  2-C ,  9-H ) :   0.9493 
B(  2-C , 10-H ) :   0.9355 B(  3-C ,  4-C ) :   0.9127 B(  3-C , 11-H ) :   0.9354 
B(  3-C , 12-H ) :   0.9416 B(  4-C , 13-H ) :   0.9451 B(  4-C , 14-H ) :   0.9411 
B( 15-C , 16-C ) :   0.9194 B( 15-C , 19-C ) :   0.9162 B( 15-C , 20-H ) :   0.9318 
B( 15-C , 21-H ) :   0.9370 B( 16-C , 17-C ) :   0.9332 B( 16-C , 22-H ) :   0.9355 
B( 16-C , 23-H ) :   0.9280 B( 17-C , 18-C ) :   0.9203 B( 17-C , 24-H ) :   0.9360 
B( 17-C , 25-H ) :   0.9359 B( 18-C , 19-C ) :   0.9158 B( 18-C , 26-H ) :   0.9384 
B( 18-C , 27-H ) :   0.9408 B( 19-C , 28-H ) :   0.9317 B( 19-C , 29-H ) :   0.9366 
B( 30-C , 31-C ) :   0.9095 B( 30-C , 34-C ) :   0.9044 B( 30-C , 35-H ) :   0.9369 
B( 30-C , 36-H ) :   0.9412 B( 31-C , 32-C ) :   0.9118 B( 31-C , 37-H ) :   0.9389 
B( 31-C , 38-H ) :   0.9379 B( 32-C , 33-C ) :   0.9066 B( 32-C , 39-H ) :   0.9440 
B( 32-C , 40-H ) :   0.9375 B( 33-C , 34-C ) :   0.9309 B( 33-C , 41-H ) :   0.9356 
B( 33-C , 42-H ) :   0.9344 B( 34-C , 43-H ) :   0.9453 B( 34-C , 44-H ) :   0.9401 
B( 45-C , 46-C ) :   0.8985 B( 45-C , 49-C ) :   0.9144 B( 45-C , 50-H ) :   0.9462 
B( 45-C , 51-H ) :   0.9418 B( 46-C , 47-C ) :   0.9122 B( 46-C , 52-H ) :   0.9368 
B( 46-C , 53-H ) :   0.9433 B( 47-C , 48-C ) :   0.9079 B( 47-C , 54-H ) :   0.9277 
B( 47-C , 55-H ) :   0.9363 B( 48-C , 49-C ) :   0.9132 B( 48-C , 56-H ) :   0.9412 
B( 48-C , 57-H ) :   0.9347 B( 49-C , 58-H ) :   0.9383 B( 49-C , 59-H ) :   0.9381 
B( 60-C , 61-C ) :   0.9265 B( 60-C , 64-C ) :   0.9178 B( 60-C , 65-H ) :   0.9338 
B( 60-C , 66-H ) :   0.9363 B( 61-C , 62-C ) :   0.9274 B( 61-C , 67-H ) :   0.9340 
B( 61-C , 68-H ) :   0.9321 B( 62-C , 63-C ) :   0.9159 B( 62-C , 69-H ) :   0.9384 
B( 62-C , 70-H ) :   0.9392 B( 63-C , 64-C ) :   0.9056 B( 63-C , 71-H ) :   0.9348 
B( 63-C , 72-H ) :   0.9440 B( 64-C , 73-H ) :   0.9323 B( 64-C , 74-H ) :   0.9439 
B( 75-C , 76-C ) :   0.9204 B( 75-C , 79-C ) :   0.9166 B( 75-C , 80-H ) :   0.9503 
B( 75-C , 81-H ) :   0.9204 B( 76-C , 77-C ) :   0.9068 B( 76-C , 82-H ) :   0.9280 
B( 76-C , 83-H ) :   0.9422 B( 77-C , 78-C ) :   0.9096 B( 77-C , 84-H ) :   0.9439 
B( 77-C , 85-H ) :   0.9464 B( 78-C , 79-C ) :   0.9049 B( 78-C , 86-H ) :   0.9316 
B( 78-C , 87-H ) :   0.9445 B( 79-C , 88-H ) :   0.9308 B( 79-C , 89-H ) :   0.9437 



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

Total time                : 1822.609 sec
Integral trafo            :   18.187 sec (  1.0%)
FC preparation            :   38.234 sec (  2.1%)
I/O of integrals          :    0.571 sec (  0.0%)
K(i,j) Operators          :   99.741 sec (  5.5%)
T(i,j) pair energies      :    8.090 sec (  0.4%)
V-calculation             :    0.124 sec (  0.0%)
V**(-1/2)                 :    0.862 sec (  0.0%)
Gamma(ia|P)               :   92.052 sec (  5.1%)
Gamma-Trafo               :    6.790 sec (  0.4%)
D(virtual)                :    2.762 sec (  0.2%)
D(internal)               :  236.062 sec ( 13.0%)
W(virtual)                :    5.524 sec (  0.3%)
W(internal)               :  597.686 sec ( 32.8%)
L(virtual)                :   98.100 sec (  5.4%)
L(internal)               :    3.434 sec (  0.2%)
G(D)                      :   23.990 sec (  1.3%)
G(Z)                      :   25.126 sec (  1.4%)
Z-Vector Solution         :   60.993 sec (  3.3%)
3-Index Derivative        :  129.998 sec (  7.1%)
2-Index Derivative        :    1.207 sec (  0.1%)
Separable Gradient (RIJ)  :   25.934 sec (  1.4%)
Separable Gradient (COSX) :  192.307 sec ( 10.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.269266566 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01661255   0.02913739   0.00412798
  1:   0.01548682   0.02640802  -0.01841403
  2:  -0.00064364   0.06812236  -0.00856489
  3:  -0.00674346   0.00843709   0.00779160
  4:   0.01534547   0.00378734  -0.03710616
  5:   0.00156713   0.00565638  -0.00014222
  6:  -0.00210073  -0.00658149   0.02110416
  7:   0.00251441  -0.02578753  -0.00868594
  8:  -0.00539756  -0.00456797  -0.00579054
  9:   0.02117319  -0.05510282   0.01043385
 10:  -0.01232194  -0.01226557   0.00940646
 11:  -0.00761627   0.00512854  -0.00252042
 12:   0.00217171  -0.01196170  -0.00631304
 13:  -0.01001334  -0.01791911   0.03558557
 14:   0.00435574  -0.01172984   0.00041929
 15:  -0.00131908  -0.02001495   0.00513600
 16:   0.02102008  -0.02042541   0.00850222
 17:   0.00812621   0.03315376  -0.02696906
 18:  -0.01491924   0.00367657   0.00238609
 19:   0.00193278  -0.02624452  -0.00012190
 20:  -0.01535620   0.01490693  -0.00386940
 21:  -0.00101539  -0.00399678   0.01294151
 22:   0.00655517  -0.00664254  -0.00803312
 23:  -0.02760892   0.01264606  -0.00832002
 24:   0.00459798  -0.01571111  -0.00044664
 25:   0.01048306  -0.00055174   0.00378646
 26:  -0.00682689   0.01179208   0.00401851
 27:   0.01130022  -0.00647379   0.00474157
 28:   0.00875106  -0.00258777   0.00464945
 29:  -0.00645370   0.02476876   0.00143886
 30:   0.03603168  -0.01068717   0.02147976
 31:   0.03590273  -0.01752336   0.00941766
 32:   0.02805810  -0.01004062  -0.02542642
 33:   0.02406913   0.06406982   0.01396172
 34:  -0.02074001   0.01860596  -0.00501111
 35:  -0.00658049  -0.00848667  -0.01601712
 36:  -0.01763948   0.00135542  -0.00289663
 37:  -0.03118396   0.02000245   0.01305949
 38:  -0.00836415  -0.00130762  -0.00607749
 39:  -0.01693492  -0.00468320  -0.00977633
 40:  -0.00436410  -0.00462796  -0.00091217
 41:   0.00054253  -0.01396508  -0.00712149
 42:  -0.02350913  -0.01249236  -0.01197393
 43:  -0.00631165  -0.02021057   0.01038222
 44:   0.00919983  -0.00004658   0.01832160
 45:  -0.01188565   0.01702955  -0.00182133
 46:  -0.02987616   0.01642793  -0.01668181
 47:   0.01520346   0.00638277  -0.01032060
 48:  -0.00811561   0.00793235  -0.02074617
 49:   0.00213751  -0.01357209  -0.00401113
 50:  -0.01327614   0.00096834   0.03082857
 51:   0.02043513  -0.00459248   0.00085640
 52:   0.01891277  -0.00742488  -0.01754078
 53:   0.01684179   0.00977076   0.00201810
 54:  -0.02398128  -0.00986191   0.02169589
 55:   0.01433058   0.01027887  -0.00259702
 56:   0.00359016  -0.02065389   0.00404556
 57:  -0.00622334  -0.01359310  -0.00007273
 58:   0.00500076  -0.00598764   0.00895626
 59:  -0.00197738   0.00686704   0.00380269
 60:  -0.02231764   0.00231761  -0.01271814
 61:   0.01358151  -0.00228017  -0.00448809
 62:  -0.02192991   0.02103895   0.00006663
 63:   0.02200437  -0.03226979   0.02632894
 64:  -0.00502613  -0.00960665   0.03218921
 65:   0.02304146  -0.00266439   0.01561808
 66:   0.00219718  -0.00595613  -0.01019021
 67:  -0.00058943  -0.00238753  -0.00298094
 68:  -0.00443564  -0.00698193   0.00757661
 69:   0.00828523   0.00621796   0.00702331
 70:   0.00195241   0.00182107  -0.01038124
 71:   0.00572104  -0.00409581  -0.01608185
 72:  -0.02321850   0.01499039  -0.01045917
 73:   0.00458275   0.01661304  -0.02117953
 74:  -0.00453614   0.00326517  -0.00137253
 75:   0.00567432  -0.02681837  -0.02375103
 76:  -0.00277016  -0.02169347   0.00335527
 77:   0.04505815   0.03180652   0.02562365
 78:  -0.03063703  -0.02128934  -0.02947079
 79:  -0.00276412   0.03038825   0.04071356
 80:   0.00723727   0.00440196   0.00480292
 81:  -0.00499101  -0.00716077   0.00913307
 82:   0.01706440   0.02004429   0.00807717
 83:  -0.00048320  -0.00229925  -0.02085147
 84:  -0.02103639  -0.02699571  -0.01591364
 85:   0.00408363  -0.00926437   0.01245476
 86:  -0.00880193   0.00728368  -0.00380697
 87:   0.01170719   0.00060398   0.00623999
 88:  -0.00773466  -0.00396486  -0.02100249
 89:  -0.01087654   0.02558148   0.00419254

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.266829
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.269266565946
-------------------------   --------------------


                            ***************************************
                            *     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  = (43.698940, 42.070233 33.864963)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.23305       0.56528       0.19302
Nuclear contribution   :      0.38560      -0.57840      -0.25707
                        -----------------------------------------
Total Dipole Moment    :      0.15256      -0.01312      -0.06405
                        -----------------------------------------
Magnitude (a.u.)       :      0.16597
Magnitude (Debye)      :      0.42187



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003965     0.002640     0.002012 
Rotational constants in MHz :   118.857185    79.145603    60.331482 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.003359    -0.044897    -0.159751 
x,y,z [Debye]:     0.008537    -0.114119    -0.406056 

 

                         *** 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  = (43.698940, 42.070233 33.864963)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.23325       0.56447       0.19322
Nuclear contribution   :      0.38560      -0.57840      -0.25707
                        -----------------------------------------
Total Dipole Moment    :      0.15235      -0.01394      -0.06385
                        -----------------------------------------
Magnitude (a.u.)       :      0.16578
Magnitude (Debye)      :      0.42137



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003965     0.002640     0.002012 
Rotational constants in MHz :   118.857185    79.145603    60.331482 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.003595    -0.045615    -0.159337 
x,y,z [Debye]:     0.009137    -0.115943    -0.405001 

 

                           *** 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  = (43.698940, 42.070233 33.864963)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.25400       0.53773       0.20096
Nuclear contribution   :      0.38560      -0.57840      -0.25707
                        -----------------------------------------
Total Dipole Moment    :      0.13160      -0.04068      -0.05611
                        -----------------------------------------
Magnitude (a.u.)       :      0.14873
Magnitude (Debye)      :      0.37805



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003965     0.002640     0.002012 
Rotational constants in MHz :   118.857185    79.145603    60.331482 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.007122    -0.067294    -0.132449 
x,y,z [Debye]:     0.018102    -0.171049    -0.336659 

 

Timings for individual modules:

Sum of individual times         ...     2088.003 sec (=  34.800 min)
GTO integral calculation        ...        5.733 sec (=   0.096 min)   0.3 %
SCF iterations                  ...      256.130 sec (=   4.269 min)  12.3 %
MP2 module                      ...     1826.140 sec (=  30.436 min)  87.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 54 seconds 655 msec
