
                                 *****************
                                 * 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  23.1  19.2  20.69  #1
| 14>   C  22.59  17.85  20.18  #2
| 15>   C  21.86  17.17  21.36  #3
| 16>   C  21.37  18.3  22.22  #4
| 17>   C  22.19  19.51  21.86  #5
| 18>   H  23.03  20.06  20.02  #6
| 19>   H  24.09  19.22  21.05  #7
| 20>   H  23.36  17.2  19.76  #8
| 21>   H  21.95  17.85  19.33  #9
| 22>   H  22.62  16.75  21.92  #10
| 23>   H  21.09  16.5  20.99  #11
| 24>   H  21.47  18.04  23.29  #12
| 25>   H  20.31  18.6  22.03  #13
| 26>   H  22.79  19.77  22.76  #14
| 27>   H  21.5  20.31  21.62  #15
| 28>   C  12.41  17.98  16.37  #16
| 29>   C  13.63  17.26  16.69  #17
| 30>   C  13.31  16.03  17.7  #18
| 31>   C  11.8  16  17.96  #19
| 32>   C  11.24  17.18  17.13  #20
| 33>   H  12.24  17.97  15.31  #21
| 34>   H  12.56  19.05  16.64  #22
| 35>   H  14.33  17.95  17.15  #23
| 36>   H  14.16  17.03  15.76  #24
| 37>   H  13.95  16.01  18.55  #25
| 38>   H  13.56  15.08  17.2  #26
| 39>   H  11.59  16.25  19  #27
| 40>   H  11.33  15.06  17.77  #28
| 41>   H  10.47  17.79  17.67  #29
| 42>   H  10.59  16.73  16.36  #30
| 43>   C  18.93  18.6  19.01  #31
| 44>   C  18.8  17.27  18.31  #32
| 45>   C  17.65  16.51  18.95  #33
| 46>   C  17.39  17.09  20.31  #34
| 47>   C  17.92  18.51  20.18  #35
| 48>   H  18.87  19.41  18.31  #36
| 49>   H  19.88  18.68  19.5  #37
| 50>   H  19.77  16.86  18.41  #38
| 51>   H  18.62  17.32  17.24  #39
| 52>   H  17.93  15.45  18.84  #40
| 53>   H  16.76  16.63  18.3  #41
| 54>   H  17.88  16.54  21.17  #42
| 55>   H  16.31  17.17  20.5  #43
| 56>   H  18.47  18.85  21.07  #44
| 57>   H  17.12  19.25  20.05  #45
| 58>   C  13.66  14.9  21.15  #46
| 59>   C  13.45  13.76  20.22  #47
| 60>   C  14.86  13.48  19.58  #48
| 61>   C  15.89  13.97  20.63  #49
| 62>   C  15.02  14.67  21.71  #50
| 63>   H  12.98  14.95  21.98  #51
| 64>   H  13.5  15.86  20.7  #52
| 65>   H  12.61  13.85  19.57  #53
| 66>   H  13.16  12.98  20.86  #54
| 67>   H  15.03  14.03  18.65  #55
| 68>   H  14.93  12.44  19.26  #56
| 69>   H  16.66  14.55  20.2  #57
| 70>   H  16.29  13.05  21.05  #58
| 71>   H  15.47  15.66  22.01  #59
| 72>   H  14.9  14.08  22.65  #60
| 73>   C  11.93  21.57  20.82  #61
| 74>   C  13.22  21.89  19.93  #62
| 75>   C  13.63  20.59  19.27  #63
| 76>   C  12.72  19.49  19.93  #64
| 77>   C  11.94  20.12  21.07  #65
| 78>   H  11.12  21.88  20.12  #66
| 79>   H  11.86  22.13  21.69  #67
| 80>   H  14.13  22.2  20.5  #68
| 81>   H  13.03  22.64  19.16  #69
| 82>   H  14.66  20.33  19.51  #70
| 83>   H  13.61  20.42  18.21  #71
| 84>   H  13.26  18.65  20.31  #72
| 85>   H  12.06  18.99  19.14  #73
| 86>   H  12.34  19.86  22.06  #74
| 87>   H  10.96  19.69  20.96  #75
| 88>   C  24.24  14.37  17.82  #76
| 89>   C  23.3  13.62  18.85  #77
| 90>   C  21.95  13.62  18.03  #78
| 91>   C  22.09  14.13  16.55  #79
| 92>   C  23.61  14.23  16.35  #80
| 93>   H  25.28  14.02  17.87  #81
| 94>   H  24.43  15.4  18.15  #82
| 95>   H  23.09  14.19  19.77  #83
| 96>   H  23.64  12.6  19.13  #84
| 97>   H  21.13  14.28  18.5  #85
| 98>   H  21.56  12.6  18.11  #86
| 99>   H  21.51  15.06  16.46  #87
|100>   H  21.71  13.51  15.81  #88
|101>   H  23.74  15.14  15.74  #89
|102>   H  24.03  13.36  15.82  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.100000   19.200000   20.690000
  C     22.590000   17.850000   20.180000
  C     21.860000   17.170000   21.360000
  C     21.370000   18.300000   22.220000
  C     22.190000   19.510000   21.860000
  H     23.030000   20.060000   20.020000
  H     24.090000   19.220000   21.050000
  H     23.360000   17.200000   19.760000
  H     21.950000   17.850000   19.330000
  H     22.620000   16.750000   21.920000
  H     21.090000   16.500000   20.990000
  H     21.470000   18.040000   23.290000
  H     20.310000   18.600000   22.030000
  H     22.790000   19.770000   22.760000
  H     21.500000   20.310000   21.620000
  C     12.410000   17.980000   16.370000
  C     13.630000   17.260000   16.690000
  C     13.310000   16.030000   17.700000
  C     11.800000   16.000000   17.960000
  C     11.240000   17.180000   17.130000
  H     12.240000   17.970000   15.310000
  H     12.560000   19.050000   16.640000
  H     14.330000   17.950000   17.150000
  H     14.160000   17.030000   15.760000
  H     13.950000   16.010000   18.550000
  H     13.560000   15.080000   17.200000
  H     11.590000   16.250000   19.000000
  H     11.330000   15.060000   17.770000
  H     10.470000   17.790000   17.670000
  H     10.590000   16.730000   16.360000
  C     18.930000   18.600000   19.010000
  C     18.800000   17.270000   18.310000
  C     17.650000   16.510000   18.950000
  C     17.390000   17.090000   20.310000
  C     17.920000   18.510000   20.180000
  H     18.870000   19.410000   18.310000
  H     19.880000   18.680000   19.500000
  H     19.770000   16.860000   18.410000
  H     18.620000   17.320000   17.240000
  H     17.930000   15.450000   18.840000
  H     16.760000   16.630000   18.300000
  H     17.880000   16.540000   21.170000
  H     16.310000   17.170000   20.500000
  H     18.470000   18.850000   21.070000
  H     17.120000   19.250000   20.050000
  C     13.660000   14.900000   21.150000
  C     13.450000   13.760000   20.220000
  C     14.860000   13.480000   19.580000
  C     15.890000   13.970000   20.630000
  C     15.020000   14.670000   21.710000
  H     12.980000   14.950000   21.980000
  H     13.500000   15.860000   20.700000
  H     12.610000   13.850000   19.570000
  H     13.160000   12.980000   20.860000
  H     15.030000   14.030000   18.650000
  H     14.930000   12.440000   19.260000
  H     16.660000   14.550000   20.200000
  H     16.290000   13.050000   21.050000
  H     15.470000   15.660000   22.010000
  H     14.900000   14.080000   22.650000
  C     11.930000   21.570000   20.820000
  C     13.220000   21.890000   19.930000
  C     13.630000   20.590000   19.270000
  C     12.720000   19.490000   19.930000
  C     11.940000   20.120000   21.070000
  H     11.120000   21.880000   20.120000
  H     11.860000   22.130000   21.690000
  H     14.130000   22.200000   20.500000
  H     13.030000   22.640000   19.160000
  H     14.660000   20.330000   19.510000
  H     13.610000   20.420000   18.210000
  H     13.260000   18.650000   20.310000
  H     12.060000   18.990000   19.140000
  H     12.340000   19.860000   22.060000
  H     10.960000   19.690000   20.960000
  C     24.240000   14.370000   17.820000
  C     23.300000   13.620000   18.850000
  C     21.950000   13.620000   18.030000
  C     22.090000   14.130000   16.550000
  C     23.610000   14.230000   16.350000
  H     25.280000   14.020000   17.870000
  H     24.430000   15.400000   18.150000
  H     23.090000   14.190000   19.770000
  H     23.640000   12.600000   19.130000
  H     21.130000   14.280000   18.500000
  H     21.560000   12.600000   18.110000
  H     21.510000   15.060000   16.460000
  H     21.710000   13.510000   15.810000
  H     23.740000   15.140000   15.740000
  H     24.030000   13.360000   15.820000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   43.652674   36.282742   39.098434
   1 C     6.0000    0    12.011   42.688913   33.731611   38.134673
   2 C     6.0000    0    12.011   41.309413   32.446598   40.364550
   3 C     6.0000    0    12.011   40.383447   34.581988   41.989715
   4 C     6.0000    0    12.011   41.933023   36.868557   41.309413
   5 H     1.0000    0     1.008   43.520393   37.907906   37.832317
   6 H     1.0000    0     1.008   45.523503   36.320536   39.778735
   7 H     1.0000    0     1.008   44.144002   32.503290   37.340988
   8 H     1.0000    0     1.008   41.479489   33.731611   36.528406
   9 H     1.0000    0     1.008   42.745605   31.652913   41.422797
  10 H     1.0000    0     1.008   39.854324   31.180481   39.665352
  11 H     1.0000    0     1.008   40.572420   34.090659   44.011722
  12 H     1.0000    0     1.008   38.380338   35.148906   41.630667
  13 H     1.0000    0     1.008   43.066859   37.359886   43.010167
  14 H     1.0000    0     1.008   40.629112   38.380338   40.855879
  15 C     6.0000    0    12.011   23.451501   33.977276   30.934817
  16 C     6.0000    0    12.011   25.756967   32.616673   31.539529
  17 C     6.0000    0    12.011   25.152255   30.292310   33.448153
  18 C     6.0000    0    12.011   22.298768   30.235618   33.939481
  19 C     6.0000    0    12.011   21.240522   32.465495   32.371009
  20 H     1.0000    0     1.008   23.130248   33.958379   28.931707
  21 H     1.0000    0     1.008   23.734960   35.999283   31.445043
  22 H     1.0000    0     1.008   27.079775   33.920584   32.408803
  23 H     1.0000    0     1.008   26.758522   32.182036   29.782084
  24 H     1.0000    0     1.008   26.361680   30.254515   35.054420
  25 H     1.0000    0     1.008   25.624686   28.497070   32.503290
  26 H     1.0000    0     1.008   21.901926   30.708050   35.904797
  27 H     1.0000    0     1.008   21.410597   28.459276   33.580433
  28 H     1.0000    0     1.008   19.785433   33.618228   33.391461
  29 H     1.0000    0     1.008   20.012200   31.615118   30.915920
  30 C     6.0000    0    12.011   35.772516   35.148906   35.923694
  31 C     6.0000    0    12.011   35.526851   32.635570   34.600886
  32 C     6.0000    0    12.011   33.353666   31.199378   35.810310
  33 C     6.0000    0    12.011   32.862337   32.295420   38.380338
  34 C     6.0000    0    12.011   33.863892   34.978831   38.134673
  35 H     1.0000    0     1.008   35.659132   36.679584   34.600886
  36 H     1.0000    0     1.008   37.567756   35.300084   36.849660
  37 H     1.0000    0     1.008   37.359886   31.860783   34.789858
  38 H     1.0000    0     1.008   35.186701   32.730057   32.578879
  39 H     1.0000    0     1.008   33.882790   29.196269   35.602440
  40 H     1.0000    0     1.008   31.671810   31.426146   34.581988
  41 H     1.0000    0     1.008   33.788303   31.256070   40.005502
  42 H     1.0000    0     1.008   30.821433   32.446598   38.739386
  43 H     1.0000    0     1.008   34.903242   35.621338   39.816530
  44 H     1.0000    0     1.008   32.352111   36.377228   37.889009
  45 C     6.0000    0    12.011   25.813659   28.156919   39.967708
  46 C     6.0000    0    12.011   25.416817   26.002632   38.210262
  47 C     6.0000    0    12.011   28.081330   25.473508   37.000838
  48 C     6.0000    0    12.011   30.027748   26.399474   38.985050
  49 C     6.0000    0    12.011   28.383687   27.722282   41.025954
  50 H     1.0000    0     1.008   24.528645   28.251406   41.536180
  51 H     1.0000    0     1.008   25.511303   29.971056   39.117331
  52 H     1.0000    0     1.008   23.829447   26.172707   36.981940
  53 H     1.0000    0     1.008   24.868796   24.528645   39.419687
  54 H     1.0000    0     1.008   28.402584   26.512858   35.243392
  55 H     1.0000    0     1.008   28.213611   23.508193   36.396125
  56 H     1.0000    0     1.008   31.482837   27.495515   38.172468
  57 H     1.0000    0     1.008   30.783639   24.660926   39.778735
  58 H     1.0000    0     1.008   29.234063   29.593111   41.592872
  59 H     1.0000    0     1.008   28.156919   26.607344   42.802297
  60 C     6.0000    0    12.011   22.544433   40.761393   39.344098
  61 C     6.0000    0    12.011   24.982179   41.366105   37.662242
  62 C     6.0000    0    12.011   25.756967   38.909461   36.415023
  63 C     6.0000    0    12.011   24.037316   36.830762   37.662242
  64 C     6.0000    0    12.011   22.563330   38.021290   39.816530
  65 H     1.0000    0     1.008   21.013755   41.347208   38.021290
  66 H     1.0000    0     1.008   22.412152   41.819639   40.988160
  67 H     1.0000    0     1.008   26.701830   41.951920   38.739386
  68 H     1.0000    0     1.008   24.623132   42.783400   36.207153
  69 H     1.0000    0     1.008   27.703385   38.418132   36.868557
  70 H     1.0000    0     1.008   25.719173   38.588208   34.411913
  71 H     1.0000    0     1.008   25.057769   35.243392   38.380338
  72 H     1.0000    0     1.008   22.790097   35.885899   36.169358
  73 H     1.0000    0     1.008   23.319220   37.529961   41.687359
  74 H     1.0000    0     1.008   20.711398   37.208708   39.608660
  75 C     6.0000    0    12.011   45.806961   27.155365   33.674920
  76 C     6.0000    0    12.011   44.030619   25.738070   35.621338
  77 C     6.0000    0    12.011   41.479489   25.738070   34.071762
  78 C     6.0000    0    12.011   41.744050   26.701830   31.274968
  79 C     6.0000    0    12.011   44.616434   26.890803   30.897022
  80 H     1.0000    0     1.008   47.772277   26.493960   33.769406
  81 H     1.0000    0     1.008   46.166009   29.101782   34.298529
  82 H     1.0000    0     1.008   43.633776   26.815214   37.359886
  83 H     1.0000    0     1.008   44.673126   23.810549   36.150461
  84 H     1.0000    0     1.008   39.929913   26.985289   34.959933
  85 H     1.0000    0     1.008   40.742495   23.810549   34.222940
  86 H     1.0000    0     1.008   40.648009   28.459276   31.104892
  87 H     1.0000    0     1.008   41.025954   25.530200   29.876570
  88 H     1.0000    0     1.008   44.862098   28.610454   29.744289
  89 H     1.0000    0     1.008   45.410119   25.246741   29.895467

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.530588122259     0.00000000     0.00000000
 C      2   1   0     1.545218431161   106.92436566     0.00000000
 C      3   2   1     1.502198389029   105.08492970    27.23593773
 C      4   3   2     1.505357100491   106.86086686   340.15726225
 H      1   2   3     1.092428487362   117.94631233   219.92745694
 H      1   2   3     1.053612832116   116.33894228    94.15846175
 H      2   1   3     1.091695928361   114.72908496   235.93225769
 H      2   1   3     1.064001879698   117.81458447   123.07066262
 H      3   2   1     1.033247308247   104.19792695   278.59152450
 H      3   2   1     1.085679510721   110.26637776   152.12816440
 H      4   3   2     1.105667219375   110.34280545   218.42023384
 H      4   3   2     1.117899816620   114.44761618    96.03175655
 H      5   4   3     1.112474718814   106.74878024   245.54005248
 H      5   4   3     1.083374358198   107.43331323   127.00085134
 C     13   4   3     9.738069623904   148.31314155   348.26609091
 C     16  13   4     1.452308507171    38.92350868    22.44890366
 C     17  16  13     1.623391511620   110.31144938   101.41330412
 C     18  17  16     1.532514273996   108.33705336     1.66960869
 C     19  18  17     1.547546445183   104.51471097   359.90718865
 H     16  13   4     1.073592101312   134.66153222   319.16591356
 H     16  13   4     1.113687568396    71.85963118   224.85614534
 H     17  16  13     1.085218871933   108.66510316   340.51450964
 H     17  16  13     1.094851588116   108.88290482   231.98005268
 H     18  17  16     1.064189832690   113.11801749   230.01685290
 H     18  17  16     1.102270384252   109.03125995   117.15776228
 H     19  18  17     1.090045870594   110.31609985   246.94787222
 H     19  18  17     1.067988763986   114.87635575   126.36448723
 H     20  19  18     1.120981712607   113.89898911   223.09126091
 H     20  19  18     1.103585066952   106.04722514   115.50911395
 C      9   2   1     3.128146416011   131.48543246   284.40190653
 C     31   9   2     1.508575487008    85.37030707   230.39624741
 C     32  31   9     1.519769719398   108.10042281   128.72102207
 C     33  32  31     1.501199520384   108.62388884   339.79039636
 C     34  33  32     1.521249486442   102.87848171    24.94950298
 H     31   9   2     1.072240644632   107.57335998   119.82463948
 H     31   9   2     1.071914175669    27.81071235    26.65526137
 H     32  31   9     1.057827963329   102.63988720     4.00402100
 H     32  31   9     1.086185987757   115.51810437   250.07313526
 H     33  32  31     1.101862060332   104.28521425   210.22568884
 H     33  32  31     1.108602724153   107.84494373    99.58180521
 H     34  33  32     1.132342704308   115.17875247   263.34303808
 H     34  33  32     1.099499886312   110.78037886   138.77301184
 H     35  34  33     1.100090905335   113.17516475   220.83623371
 H     35  34  33     1.097497152616   112.67783156   102.42354124
 C     25  18  17     2.841865584436   132.58802098   156.20493778
 C     46  25  18     1.486135929180    75.01960542    56.21696755
 C     47  46  25     1.573562836368   105.33112912    69.53726381
 C     48  47  46     1.550322547085   105.28475279    26.87011390
 C     46  25  18     1.488657112971   108.13653181   156.60427482
 H     46  25  18     1.074150827398   138.88224977   304.49975504
 H     46  25  18     1.072240644632    44.07428391   265.02586124
 H     47  46  25     1.065926826757   115.35270836   297.25487884
 H     47  46  25     1.049809506530   103.14856129   186.33596291
 H     48  47  46     1.093754999989   113.30470170   268.71947433
 H     48  47  46     1.090366910723   110.28011188   154.22062178
 H     49  48  47     1.055556725146   112.48318994   225.85727744
 H     49  48  47     1.087566089946   103.80048743   106.12244565
 H     50  46  25     1.128095740618   109.20066971    74.31978328
 H     50  46  25     1.116288493177   107.47093185   189.37726922
 C     22  16  13     4.921351440407   132.89389880   287.59939194
 C     61  22  16     1.599562440169    61.74567563   139.15009826
 C     62  61  22     1.514496616041   106.80274855   327.03460421
 C     63  62  61     1.572800050865   105.11938805   352.10777557
 C     61  22  16     1.471427877947    68.82862345    15.33157732
 H     61  22  16     1.114540263965    72.66295484   251.67229967
 H     61  22  16     1.037014946855   176.13370501   133.54940897
 H     62  61  22     1.117631424039   115.36394248   212.16789792
 H     62  61  22     1.091558518816   112.92790809    87.12990379
 H     63  62  61     1.089082182390   111.40254139   236.89065363
 H     63  62  61     1.073731810090   124.13019451   115.43985557
 H     64  63  62     1.068456831135   113.99595801   231.36986650
 H     64  63  62     1.144421251113   110.46077699   118.28162856
 H     65  61  22     1.098954048175   112.87208812   149.17107813
 H     65  61  22     1.075825264622   111.73471891   272.72339443
 C      8   2   1     3.542160357748   149.50037204   195.62687209
 C     76   8   2     1.583350877096    82.80030143   303.64618437
 C     77  76   8     1.579525245129    99.77014504    95.47353718
 C     78  77  76     1.571655178466   114.37671240     7.85726946
 C     79  78  77     1.536359332969   103.40525013     9.57457479
 H     76   8   2     1.098453458277   117.70077965   192.05148893
 H     76   8   2     1.098134782256    29.42762048   142.72350772
 H     77  76   8     1.102451813006   114.27024433   343.22365993
 H     77  76   8     1.111035552986   114.65359467   216.61312848
 H     78  77  76     1.152779250334   113.34706105   247.30649743
 H     78  77  76     1.094942920887   105.45578998   133.59848113
 H     79  78  77     1.099727238910   107.72824649   244.93366541
 H     79  78  77     1.037496987947   116.43073743   127.77304681
 H     80  79  78     1.103222552344   104.01934979   218.10141302
 H     80  79  78     1.101907437129   112.85011771    99.02747445

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.892392374902     0.00000000     0.00000000
 C      2   1   0     2.920039651982   106.92436566     0.00000000
 C      3   2   1     2.838743554082   105.08492970    27.23593773
 C      4   3   2     2.844712653683   106.86086686   340.15726225
 H      1   2   3     2.064390662008   117.94631233   219.92745694
 H      1   2   3     1.991039703885   116.33894228    94.15846175
 H      2   1   3     2.063006326119   114.72908496   235.93225769
 H      2   1   3     2.010672158606   117.81458447   123.07066262
 H      3   2   1     1.952554441198   104.19792695   278.59152450
 H      3   2   1     2.051636944473   110.26637776   152.12816440
 H      4   3   2     2.089408239873   110.34280545   218.42023384
 H      4   3   2     2.112524498573   114.44761618    96.03175655
 H      5   4   3     2.102272549469   106.74878024   245.54005248
 H      5   4   3     2.047280837506   107.43331323   127.00085134
 C     13   4   3    18.402284662236   148.31314155   348.26609091
 C     16  13   4     2.744465340516    38.92350868    22.44890366
 C     17  16  13     3.067765365094   110.31144938   101.41330412
 C     18  17  16     2.896032274177   108.33705336     1.66960869
 C     19  18  17     2.924438960920   104.51471097   359.90718865
 H     16  13   4     2.028795051021   134.66153222   319.16591356
 H     16  13   4     2.104564503021    71.85963118   224.85614534
 H     17  16  13     2.050766463317   108.66510316   340.51450964
 H     17  16  13     2.068969658828   108.88290482   231.98005268
 H     18  17  16     2.011027338287   113.11801749   230.01685290
 H     18  17  16     2.082989151769   109.03125995   117.15776228
 H     19  18  17     2.059888168835   110.31609985   246.94787222
 H     19  18  17     2.018206278038   114.87635575   126.36448723
 H     20  19  18     2.118348437962   113.89898911   223.09126091
 H     20  19  18     2.085473542025   106.04722514   115.50911395
 C      9   2   1     5.911340033067   131.48543246   284.40190653
 C     31   9   2     2.850794522791    85.37030707   230.39624741
 C     32  31   9     2.871948556289   108.10042281   128.72102207
 C     33  32  31     2.836855965899   108.62388884   339.79039636
 C     34  33  32     2.874744910744   102.87848171    24.94950298
 H     31   9   2     2.026241168013   107.57335998   119.82463948
 H     31   9   2     2.025624231082    27.81071235    26.65526137
 H     32  31   9     1.999005147495   102.63988720     4.00402100
 H     32  31   9     2.052594047364   115.51810437   250.07313526
 H     33  32  31     2.082217531386   104.28521425   210.22568884
 H     33  32  31     2.094955539969   107.84494373    99.58180521
 H     34  33  32     2.139817600886   115.17875247   263.34303808
 H     34  33  32     2.077753669407   110.78037886   138.77301184
 H     35  34  33     2.078870533500   113.17516475   220.83623371
 H     35  34  33     2.073969051202   112.67783156   102.42354124
 C     25  18  17     5.370347664000   132.58802098   156.20493778
 C     46  25  18     2.808389903931    75.01960542    56.21696755
 C     47  46  25     2.973602815253   105.33112912    69.53726381
 C     48  47  46     2.929685033234   105.28475279    26.87011390
 C     46  25  18     2.813154250830   108.13653181   156.60427482
 H     46  25  18     2.029850890307   138.88224977   304.49975504
 H     46  25  18     2.026241168013    44.07428391   265.02586124
 H     47  46  25     2.014309781370   115.35270836   297.25487884
 H     47  46  25     1.983852460128   103.14856129   186.33596291
 H     48  47  46     2.066897407585   113.30470170   268.71947433
 H     48  47  46     2.060494846757   110.28011188   154.22062178
 H     49  48  47     1.994713129344   112.48318994   225.85727744
 H     49  48  47     2.055202062537   103.80048743   106.12244565
 H     50  46  25     2.131792002611   109.20066971    74.31978328
 H     50  46  25     2.109479538553   107.47093185   189.37726922
 C     22  16  13     9.300006431149   132.89389880   287.59939194
 C     61  22  16     3.022734946027    61.74567563   139.15009826
 C     62  61  22     2.861983835068   106.80274855   327.03460421
 C     63  62  61     2.972161359552   105.11938805   352.10777557
 C     61  22  16     2.780595715137    68.82862345    15.33157732
 H     61  22  16     2.106175864123    72.66295484   251.67229967
 H     61  22  16     1.959674246338   176.13370501   133.54940897
 H     62  61  22     2.112017310099   115.36394248   212.16789792
 H     62  61  22     2.062746659711   112.92790809    87.12990379
 H     63  62  61     2.058067062051   111.40254139   236.89065363
 H     63  62  61     2.029059062350   124.13019451   115.43985557
 H     64  63  62     2.019090796763   113.99595801   231.36986650
 H     64  63  62     2.162642746444   110.46077699   118.28162856
 H     65  61  22     2.076722184815   112.87208812   149.17107813
 H     65  61  22     2.033015118090   111.73471891   272.72339443
 C      8   2   1     6.693712998576   149.50037204   195.62687209
 C     76   8   2     2.992099531615    82.80030143   303.64618437
 C     77  76   8     2.984870134909    99.77014504    95.47353718
 C     78  77  76     2.969997864260   114.37671240     7.85726946
 C     79  78  77     2.903298382605   103.40525013     9.57457479
 H     76   8   2     2.075776207002   117.70077965   192.05148893
 H     76   8   2     2.075173996597    29.42762048   142.72350772
 H     77  76   8     2.083332002426   114.27024433   343.22365993
 H     77  76   8     2.099552920194   114.65359467   216.61312848
 H     78  77  76     2.178437075998   113.34706105   247.30649743
 H     78  77  76     2.069142252752   105.45578998   133.59848113
 H     79  78  77     2.078183303553   107.72824649   244.93366541
 H     79  78  77     1.960585171989   116.43073743   127.77304681
 H     80  79  78     2.084788488695   104.01934979   218.10141302
 H     80  79  78     2.082303281105   112.85011771    99.02747445

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     81987
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    149842
          la=0 lb=0:  28569 shell pairs
          la=1 lb=0:  25815 shell pairs
          la=1 lb=1:   5901 shell pairs
          la=2 lb=0:   9540 shell pairs
          la=2 lb=1:   4274 shell pairs
          la=2 lb=2:    813 shell pairs
          la=3 lb=0:   4330 shell pairs
          la=3 lb=1:   1914 shell pairs
          la=3 lb=2:    678 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 (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2970.880392569821 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 118.3 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2970.8803925698 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                        ... 5.588e-05
Time for diagonalization                   ...    0.250 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.242 sec
Total time needed                          ...    0.503 sec

Time for model grid setup =    0.963 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 (   1.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.1 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                  ...    46730
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    95081
Total number of batches                      ...     1526
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
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                  ...   204825
Total number of batches                      ...     3243
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2276
UseSFitting                                  ... on

Time for X-Grid setup             =    4.549 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4051248021   0.000000000000 0.03544784  0.00043271  0.2246181 0.7000
  1  -1170.0483596874  -0.643234885234 0.02880076  0.00034730  0.1629093 0.7000
                               ***Turning on DIIS***
  2  -1170.4276632245  -0.379303537125 0.02097415  0.00023245  0.1209484 0.7000
  3  -1174.8125059120  -4.384842687491 0.05168622  0.00050562  0.0891906 0.0000
  4  -1170.9850781919   3.827427720085 0.00470863  0.00008974  0.0073955 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  -1171.23279573  -0.2477175332  0.000903  0.000903  0.002561  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20430948   0.0284862477  0.000354  0.000442  0.002934  0.000037
  7  -1171.20444100  -0.0001315220  0.000137  0.000278  0.001078  0.000015
  8  -1171.20446165  -0.0000206470  0.000055  0.000043  0.000326  0.000004
  9  -1171.20446293  -0.0000012818  0.000013  0.000012  0.000048  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.660056975 Eh
New exchange energy                            =   -177.659915386 Eh
Exchange energy change after final integration =      0.000141589 Eh
Total energy after final integration           =  -1171.204321331 Eh
Final COS-X integration done in                =    43.470 sec

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

Total Energy       :        -1171.20432133 Eh          -31870.08983 eV

Components:
Nuclear Repulsion  :         2970.88039257 Eh           80841.76540 eV
Electronic Energy  :        -4142.08471390 Eh         -112711.85523 eV
One Electron Energy:        -7494.39994007 Eh         -203932.99012 eV
Two Electron Energy:         3352.31522616 Eh           91221.13490 eV
Max COSX asymmetry :            0.00000512 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2342.25755950 Eh          -63736.06847 eV
Kinetic Energy     :         1171.05323817 Eh           31865.97865 eV
Virial Ratio       :            2.00012901


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

  Last Energy change         ...    7.9590e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.5535e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0625e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3928e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5487e-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     -11.223478      -305.4064 
   1   2.0000     -11.221068      -305.3408 
   2   2.0000     -11.220433      -305.3235 
   3   2.0000     -11.218293      -305.2653 
   4   2.0000     -11.218254      -305.2642 
   5   2.0000     -11.216959      -305.2290 
   6   2.0000     -11.215984      -305.2025 
   7   2.0000     -11.212111      -305.0971 
   8   2.0000     -11.211062      -305.0685 
   9   2.0000     -11.209894      -305.0367 
  10   2.0000     -11.209855      -305.0357 
  11   2.0000     -11.209542      -305.0271 
  12   2.0000     -11.208668      -305.0034 
  13   2.0000     -11.208458      -304.9976 
  14   2.0000     -11.208237      -304.9916 
  15   2.0000     -11.207931      -304.9833 
  16   2.0000     -11.206950      -304.9566 
  17   2.0000     -11.206243      -304.9374 
  18   2.0000     -11.206185      -304.9358 
  19   2.0000     -11.205467      -304.9163 
  20   2.0000     -11.205129      -304.9071 
  21   2.0000     -11.204923      -304.9015 
  22   2.0000     -11.202060      -304.8235 
  23   2.0000     -11.202016      -304.8224 
  24   2.0000     -11.201907      -304.8194 
  25   2.0000     -11.201292      -304.8027 
  26   2.0000     -11.198966      -304.7394 
  27   2.0000     -11.197328      -304.6948 
  28   2.0000     -11.197120      -304.6891 
  29   2.0000     -11.192640      -304.5672 
  30   2.0000      -1.123883       -30.5824 
  31   2.0000      -1.121057       -30.5055 
  32   2.0000      -1.115872       -30.3644 
  33   2.0000      -1.111899       -30.2563 
  34   2.0000      -1.100796       -29.9542 
  35   2.0000      -1.090041       -29.6615 
  36   2.0000      -0.982894       -26.7459 
  37   2.0000      -0.973478       -26.4897 
  38   2.0000      -0.973370       -26.4867 
  39   2.0000      -0.971569       -26.4377 
  40   2.0000      -0.967808       -26.3354 
  41   2.0000      -0.962704       -26.1965 
  42   2.0000      -0.961407       -26.1612 
  43   2.0000      -0.960027       -26.1237 
  44   2.0000      -0.949927       -25.8488 
  45   2.0000      -0.949328       -25.8325 
  46   2.0000      -0.938214       -25.5301 
  47   2.0000      -0.937144       -25.5010 
  48   2.0000      -0.790667       -21.5151 
  49   2.0000      -0.785602       -21.3773 
  50   2.0000      -0.778408       -21.1816 
  51   2.0000      -0.777775       -21.1643 
  52   2.0000      -0.775733       -21.1088 
  53   2.0000      -0.773909       -21.0591 
  54   2.0000      -0.769846       -20.9486 
  55   2.0000      -0.766657       -20.8618 
  56   2.0000      -0.764289       -20.7974 
  57   2.0000      -0.763415       -20.7736 
  58   2.0000      -0.762778       -20.7562 
  59   2.0000      -0.754565       -20.5327 
  60   2.0000      -0.669985       -18.2312 
  61   2.0000      -0.660218       -17.9654 
  62   2.0000      -0.654765       -17.8171 
  63   2.0000      -0.653536       -17.7836 
  64   2.0000      -0.650924       -17.7126 
  65   2.0000      -0.647325       -17.6146 
  66   2.0000      -0.646945       -17.6043 
  67   2.0000      -0.644599       -17.5404 
  68   2.0000      -0.639204       -17.3936 
  69   2.0000      -0.638709       -17.3801 
  70   2.0000      -0.632439       -17.2095 
  71   2.0000      -0.629080       -17.1181 
  72   2.0000      -0.587993       -16.0001 
  73   2.0000      -0.584629       -15.9086 
  74   2.0000      -0.581428       -15.8215 
  75   2.0000      -0.578390       -15.7388 
  76   2.0000      -0.574278       -15.6269 
  77   2.0000      -0.572241       -15.5715 
  78   2.0000      -0.569365       -15.4932 
  79   2.0000      -0.562995       -15.3199 
  80   2.0000      -0.560719       -15.2579 
  81   2.0000      -0.559272       -15.2186 
  82   2.0000      -0.555451       -15.1146 
  83   2.0000      -0.542857       -14.7719 
  84   2.0000      -0.498678       -13.5697 
  85   2.0000      -0.492828       -13.4105 
  86   2.0000      -0.492282       -13.3957 
  87   2.0000      -0.491078       -13.3629 
  88   2.0000      -0.487027       -13.2527 
  89   2.0000      -0.486759       -13.2454 
  90   2.0000      -0.481631       -13.1058 
  91   2.0000      -0.479775       -13.0553 
  92   2.0000      -0.478200       -13.0125 
  93   2.0000      -0.474346       -12.9076 
  94   2.0000      -0.473990       -12.8979 
  95   2.0000      -0.473033       -12.8719 
  96   2.0000      -0.468984       -12.7617 
  97   2.0000      -0.468834       -12.7576 
  98   2.0000      -0.467226       -12.7139 
  99   2.0000      -0.466490       -12.6938 
 100   2.0000      -0.465513       -12.6673 
 101   2.0000      -0.462265       -12.5789 
 102   2.0000      -0.460476       -12.5302 
 103   2.0000      -0.459053       -12.4915 
 104   2.0000      -0.455544       -12.3960 
 105   2.0000      -0.453088       -12.3292 
 106   2.0000      -0.451459       -12.2848 
 107   2.0000      -0.450851       -12.2683 
 108   2.0000      -0.450092       -12.2476 
 109   2.0000      -0.445349       -12.1186 
 110   2.0000      -0.441701       -12.0193 
 111   2.0000      -0.440830       -11.9956 
 112   2.0000      -0.438421       -11.9300 
 113   2.0000      -0.437450       -11.9036 
 114   2.0000      -0.436298       -11.8723 
 115   2.0000      -0.435242       -11.8435 
 116   2.0000      -0.434613       -11.8264 
 117   2.0000      -0.431579       -11.7439 
 118   2.0000      -0.427423       -11.6308 
 119   2.0000      -0.425488       -11.5781 
 120   0.0000       0.108844         2.9618 
 121   0.0000       0.118924         3.2361 
 122   0.0000       0.135589         3.6896 
 123   0.0000       0.137022         3.7285 
 124   0.0000       0.140656         3.8275 
 125   0.0000       0.142911         3.8888 
 126   0.0000       0.147027         4.0008 
 127   0.0000       0.154258         4.1976 
 128   0.0000       0.156395         4.2557 
 129   0.0000       0.158881         4.3234 
 130   0.0000       0.163589         4.4515 
 131   0.0000       0.165903         4.5145 
 132   0.0000       0.172374         4.6905 
 133   0.0000       0.174734         4.7547 
 134   0.0000       0.177006         4.8166 
 135   0.0000       0.179483         4.8840 
 136   0.0000       0.181833         4.9479 
 137   0.0000       0.182349         4.9620 
 138   0.0000       0.185398         5.0449 
 139   0.0000       0.188076         5.1178 
 140   0.0000       0.191116         5.2005 
 141   0.0000       0.193264         5.2590 
 142   0.0000       0.197703         5.3798 
 143   0.0000       0.201174         5.4742 
 144   0.0000       0.202487         5.5099 
 145   0.0000       0.204590         5.5672 
 146   0.0000       0.204936         5.5766 
 147   0.0000       0.208709         5.6793 
 148   0.0000       0.210740         5.7345 
 149   0.0000       0.216548         5.8926 
 150   0.0000       0.217837         5.9276 
 151   0.0000       0.218586         5.9480 
 152   0.0000       0.223595         6.0843 
 153   0.0000       0.225167         6.1271 
 154   0.0000       0.228098         6.2069 
 155   0.0000       0.230085         6.2609 
 156   0.0000       0.234576         6.3831 
 157   0.0000       0.235581         6.4105 
 158   0.0000       0.244477         6.6525 
 159   0.0000       0.245947         6.6926 
 160   0.0000       0.250415         6.8141 
 161   0.0000       0.254816         6.9339 
 162   0.0000       0.255771         6.9599 
 163   0.0000       0.260620         7.0918 
 164   0.0000       0.264690         7.2026 
 165   0.0000       0.265885         7.2351 
 166   0.0000       0.269582         7.3357 
 167   0.0000       0.271182         7.3792 
 168   0.0000       0.274147         7.4599 
 169   0.0000       0.276447         7.5225 
 170   0.0000       0.277783         7.5588 
 171   0.0000       0.281414         7.6577 
 172   0.0000       0.282856         7.6969 
 173   0.0000       0.289217         7.8700 
 174   0.0000       0.289608         7.8806 
 175   0.0000       0.292352         7.9553 
 176   0.0000       0.293554         7.9880 
 177   0.0000       0.297136         8.0855 
 178   0.0000       0.298786         8.1304 
 179   0.0000       0.299807         8.1582 
 180   0.0000       0.302517         8.2319 
 181   0.0000       0.305842         8.3224 
 182   0.0000       0.307868         8.3775 
 183   0.0000       0.309396         8.4191 
 184   0.0000       0.311138         8.4665 
 185   0.0000       0.315232         8.5779 
 186   0.0000       0.317039         8.6271 
 187   0.0000       0.317762         8.6467 
 188   0.0000       0.323535         8.8038 
 189   0.0000       0.325748         8.8641 
 190   0.0000       0.328302         8.9336 
 191   0.0000       0.330394         8.9905 
 192   0.0000       0.332382         9.0446 
 193   0.0000       0.333619         9.0782 
 194   0.0000       0.337967         9.1965 
 195   0.0000       0.339600         9.2410 
 196   0.0000       0.339945         9.2504 
 197   0.0000       0.344956         9.3867 
 198   0.0000       0.347495         9.4558 
 199   0.0000       0.349816         9.5190 
 200   0.0000       0.353217         9.6115 
 201   0.0000       0.355528         9.6744 
 202   0.0000       0.358847         9.7647 
 203   0.0000       0.361261         9.8304 
 204   0.0000       0.366011         9.9597 
 205   0.0000       0.368940        10.0394 
 206   0.0000       0.372287        10.1304 
 207   0.0000       0.375759        10.2249 
 208   0.0000       0.378755        10.3064 
 209   0.0000       0.382132        10.3984 
 210   0.0000       0.385559        10.4916 
 211   0.0000       0.390229        10.6187 
 212   0.0000       0.394565        10.7367 
 213   0.0000       0.394989        10.7482 
 214   0.0000       0.399747        10.8777 
 215   0.0000       0.402107        10.9419 
 216   0.0000       0.406463        11.0604 
 217   0.0000       0.407431        11.0868 
 218   0.0000       0.410246        11.1634 
 219   0.0000       0.413305        11.2466 
 220   0.0000       0.418359        11.3841 
 221   0.0000       0.422385        11.4937 
 222   0.0000       0.426981        11.6188 
 223   0.0000       0.428423        11.6580 
 224   0.0000       0.431091        11.7306 
 225   0.0000       0.432716        11.7748 
 226   0.0000       0.437738        11.9114 
 227   0.0000       0.439287        11.9536 
 228   0.0000       0.451287        12.2801 
 229   0.0000       0.452001        12.2996 
 230   0.0000       0.453296        12.3348 
 231   0.0000       0.458231        12.4691 
 232   0.0000       0.458915        12.4877 
 233   0.0000       0.461417        12.5558 
 234   0.0000       0.464145        12.6300 
 235   0.0000       0.465548        12.6682 
 236   0.0000       0.474800        12.9200 
 237   0.0000       0.478132        13.0106 
 238   0.0000       0.480293        13.0694 
 239   0.0000       0.488170        13.2838 
 240   0.0000       0.493808        13.4372 
 241   0.0000       0.500078        13.6078 
 242   0.0000       0.506705        13.7881 
 243   0.0000       0.507338        13.8054 
 244   0.0000       0.510955        13.9038 
 245   0.0000       0.511864        13.9285 
 246   0.0000       0.519691        14.1415 
 247   0.0000       0.521632        14.1943 
 248   0.0000       0.523925        14.2567 
 249   0.0000       0.525060        14.2876 
 250   0.0000       0.530607        14.4385 
 251   0.0000       0.532719        14.4960 
 252   0.0000       0.535669        14.5763 
 253   0.0000       0.537718        14.6320 
 254   0.0000       0.542039        14.7496 
 255   0.0000       0.545043        14.8314 
 256   0.0000       0.545693        14.8491 
 257   0.0000       0.550253        14.9731 
 258   0.0000       0.554032        15.0760 
 259   0.0000       0.557823        15.1791 
 260   0.0000       0.560378        15.2487 
 261   0.0000       0.562111        15.2958 
 262   0.0000       0.565201        15.3799 
 263   0.0000       0.568092        15.4586 
 264   0.0000       0.568797        15.4777 
 265   0.0000       0.571462        15.5503 
 266   0.0000       0.574361        15.6291 
 267   0.0000       0.575891        15.6708 
 268   0.0000       0.577664        15.7190 
 269   0.0000       0.580890        15.8068 
 270   0.0000       0.581680        15.8283 
 271   0.0000       0.582482        15.8501 
 272   0.0000       0.585341        15.9279 
 273   0.0000       0.586983        15.9726 
 274   0.0000       0.588132        16.0039 
 275   0.0000       0.591396        16.0927 
 276   0.0000       0.592242        16.1157 
 277   0.0000       0.594937        16.1891 
 278   0.0000       0.597082        16.2474 
 279   0.0000       0.599531        16.3141 
 280   0.0000       0.602043        16.3824 
 281   0.0000       0.603376        16.4187 
 282   0.0000       0.605645        16.4804 
 283   0.0000       0.606365        16.5000 
 284   0.0000       0.607916        16.5422 
 285   0.0000       0.610562        16.6142 
 286   0.0000       0.612047        16.6546 
 287   0.0000       0.613540        16.6953 
 288   0.0000       0.615441        16.7470 
 289   0.0000       0.617190        16.7946 
 290   0.0000       0.617968        16.8158 
 291   0.0000       0.619763        16.8646 
 292   0.0000       0.621062        16.9000 
 293   0.0000       0.625475        17.0200 
 294   0.0000       0.625980        17.0338 
 295   0.0000       0.626461        17.0469 
 296   0.0000       0.629197        17.1213 
 297   0.0000       0.631119        17.1736 
 298   0.0000       0.635201        17.2847 
 299   0.0000       0.638054        17.3623 
 300   0.0000       0.638912        17.3857 
 301   0.0000       0.642818        17.4920 
 302   0.0000       0.643711        17.5163 
 303   0.0000       0.647446        17.6179 
 304   0.0000       0.649816        17.6824 
 305   0.0000       0.653204        17.7746 
 306   0.0000       0.655657        17.8413 
 307   0.0000       0.657661        17.8959 
 308   0.0000       0.660228        17.9657 
 309   0.0000       0.663973        18.0676 
 310   0.0000       0.669005        18.2045 
 311   0.0000       0.670792        18.2532 
 312   0.0000       0.672373        18.2962 
 313   0.0000       0.675354        18.3773 
 314   0.0000       0.677717        18.4416 
 315   0.0000       0.679668        18.4947 
 316   0.0000       0.683215        18.5912 
 317   0.0000       0.684122        18.6159 
 318   0.0000       0.685378        18.6501 
 319   0.0000       0.688979        18.7481 
 320   0.0000       0.690540        18.7906 
 321   0.0000       0.692361        18.8401 
 322   0.0000       0.696490        18.9525 
 323   0.0000       0.698282        19.0012 
 324   0.0000       0.700637        19.0653 
 325   0.0000       0.702514        19.1164 
 326   0.0000       0.706998        19.2384 
 327   0.0000       0.710101        19.3228 
 328   0.0000       0.710654        19.3379 
 329   0.0000       0.715250        19.4630 
 330   0.0000       0.715947        19.4819 
 331   0.0000       0.721124        19.6228 
 332   0.0000       0.722340        19.6559 
 333   0.0000       0.728387        19.8204 
 334   0.0000       0.730545        19.8791 
 335   0.0000       0.734115        19.9763 
 336   0.0000       0.736885        20.0516 
 337   0.0000       0.738339        20.0912 
 338   0.0000       0.739914        20.1341 
 339   0.0000       0.743625        20.2351 
 340   0.0000       0.745223        20.2786 
 341   0.0000       0.748293        20.3621 
 342   0.0000       0.750330        20.4175 
 343   0.0000       0.753740        20.5103 
 344   0.0000       0.759731        20.6733 
 345   0.0000       0.760735        20.7006 
 346   0.0000       0.763873        20.7860 
 347   0.0000       0.771051        20.9814 
 348   0.0000       0.774692        21.0804 
 349   0.0000       0.776852        21.1392 
 350   0.0000       0.777219        21.1492 
 351   0.0000       0.785334        21.3700 
 352   0.0000       0.786521        21.4023 
 353   0.0000       0.799093        21.7444 
 354   0.0000       0.804388        21.8885 
 355   0.0000       0.808779        22.0080 
 356   0.0000       0.811791        22.0900 
 357   0.0000       0.814509        22.1639 
 358   0.0000       0.822697        22.3867 
 359   0.0000       0.825667        22.4676 
 360   0.0000       0.828797        22.5527 
 361   0.0000       0.832886        22.6640 
 362   0.0000       0.836224        22.7548 
 363   0.0000       0.844405        22.9774 
 364   0.0000       0.846793        23.0424 
 365   0.0000       0.847726        23.0678 
 366   0.0000       0.853907        23.2360 
 367   0.0000       0.859800        23.3963 
 368   0.0000       0.864340        23.5199 
 369   0.0000       0.869168        23.6513 
 370   0.0000       0.876071        23.8391 
 371   0.0000       0.881034        23.9741 
 372   0.0000       0.884200        24.0603 
 373   0.0000       0.887357        24.1462 
 374   0.0000       0.893148        24.3038 
 375   0.0000       0.897414        24.4199 
 376   0.0000       0.903792        24.5934 
 377   0.0000       0.905524        24.6406 
 378   0.0000       0.908009        24.7082 
 379   0.0000       0.913601        24.8603 
 380   0.0000       0.921057        25.0632 
 381   0.0000       0.926612        25.2144 
 382   0.0000       0.930816        25.3288 
 383   0.0000       0.940922        25.6038 
 384   0.0000       0.941432        25.6177 
 385   0.0000       0.949704        25.8428 
 386   0.0000       0.954108        25.9626 
 387   0.0000       0.960106        26.1258 
 388   0.0000       0.963800        26.2263 
 389   0.0000       0.972991        26.4764 
 390   0.0000       0.992053        26.9951 
 391   0.0000       0.994340        27.0574 
 392   0.0000       1.002193        27.2711 
 393   0.0000       1.006885        27.3987 
 394   0.0000       1.008638        27.4464 
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 1023   0.0000       3.838843       104.4602 
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 1057   0.0000       4.017199       109.3135 
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 1063   0.0000       4.065894       110.6386 
 1064   0.0000       4.072221       110.8108 
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 1066   0.0000       4.081735       111.0697 
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 1074   0.0000       4.137958       112.5996 
 1075   0.0000       4.144206       112.7696 
 1076   0.0000       4.152876       113.0055 
 1077   0.0000       4.161972       113.2530 
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 1079   0.0000       4.168448       113.4292 
 1080   0.0000       4.178577       113.7049 
 1081   0.0000       4.180069       113.7455 
 1082   0.0000       4.191696       114.0619 
 1083   0.0000       4.194159       114.1289 
 1084   0.0000       4.196931       114.2043 
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 1086   0.0000       4.208131       114.5091 
 1087   0.0000       4.217454       114.7628 
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 1089   0.0000       4.222476       114.8994 
 1090   0.0000       4.224385       114.9514 
 1091   0.0000       4.226533       115.0098 
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 1096   0.0000       4.250261       115.6555 
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 1098   0.0000       4.255515       115.7985 
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 1119   0.0000       4.352352       118.4335 
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 1123   0.0000       4.371536       118.9556 
 1124   0.0000       4.371863       118.9644 
 1125   0.0000       4.383325       119.2763 
 1126   0.0000       4.391484       119.4984 
 1127   0.0000       4.399880       119.7268 
 1128   0.0000       4.405900       119.8906 
 1129   0.0000       4.413821       120.1062 
 1130   0.0000       4.422173       120.3334 
 1131   0.0000       4.427481       120.4779 
 1132   0.0000       4.434411       120.6665 
 1133   0.0000       4.440610       120.8351 
 1134   0.0000       4.448105       121.0391 
 1135   0.0000       4.458045       121.3096 
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 1137   0.0000       4.478204       121.8581 
 1138   0.0000       4.490481       122.1922 
 1139   0.0000       4.492749       122.2539 
 1140   0.0000       4.496153       122.3465 
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 1147   0.0000       4.528316       123.2217 
 1148   0.0000       4.534422       123.3879 
 1149   0.0000       4.539992       123.5395 
 1150   0.0000       4.544229       123.6547 
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 1157   0.0000       4.596790       125.0850 
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 1160   0.0000       4.614789       125.5748 
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 1165   0.0000       4.634256       126.1045 
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 1167   0.0000       4.643132       126.3461 
 1168   0.0000       4.651990       126.5871 
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 1175   0.0000       4.694039       127.7313 
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 1177   0.0000       4.708380       128.1215 
 1178   0.0000       4.712477       128.2330 
 1179   0.0000       4.723288       128.5272 
 1180   0.0000       4.737790       128.9218 
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 1185   0.0000       4.769348       129.7806 
 1186   0.0000       4.783508       130.1659 
 1187   0.0000       4.790131       130.3461 
 1188   0.0000       4.795738       130.4987 
 1189   0.0000       4.809509       130.8734 
 1190   0.0000       4.818128       131.1079 
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 1195   0.0000       4.873362       132.6109 
 1196   0.0000       4.877750       132.7303 
 1197   0.0000       4.886379       132.9651 
 1198   0.0000       4.890146       133.0676 
 1199   0.0000       4.899108       133.3115 
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 1202   0.0000       4.924699       134.0079 
 1203   0.0000       4.925311       134.0245 
 1204   0.0000       4.933325       134.2426 
 1205   0.0000       4.936930       134.3407 
 1206   0.0000       4.951378       134.7338 
 1207   0.0000       4.994597       135.9099 
 1208   0.0000       4.999553       136.0448 
 1209   0.0000       5.010209       136.3347 
 1210   0.0000       5.038336       137.1001 
 1211   0.0000       5.043653       137.2448 
 1212   0.0000       5.065569       137.8412 
 1213   0.0000       5.069049       137.9358 
 1214   0.0000       5.078424       138.1909 
 1215   0.0000       5.081937       138.2865 
 1216   0.0000       5.089763       138.4995 
 1217   0.0000       5.115613       139.2029 
 1218   0.0000       5.125796       139.4800 
 1219   0.0000       5.150765       140.1594 
 1220   0.0000       5.166361       140.5838 
 1221   0.0000       5.170063       140.6846 
 1222   0.0000       5.177170       140.8780 
 1223   0.0000       5.184870       141.0875 
 1224   0.0000       5.204062       141.6097 
 1225   0.0000       5.208150       141.7210 
 1226   0.0000       5.224030       142.1531 
 1227   0.0000       5.239665       142.5785 
 1228   0.0000       5.247476       142.7911 
 1229   0.0000       5.250524       142.8740 
 1230   0.0000       5.251564       142.9023 
 1231   0.0000       5.258711       143.0968 
 1232   0.0000       5.265055       143.2694 
 1233   0.0000       5.267603       143.3388 
 1234   0.0000       5.272261       143.4655 
 1235   0.0000       5.277194       143.5998 
 1236   0.0000       5.284420       143.7964 
 1237   0.0000       5.288950       143.9196 
 1238   0.0000       5.295900       144.1088 
 1239   0.0000       5.302873       144.2985 
 1240   0.0000       5.313376       144.5843 
 1241   0.0000       5.316219       144.6617 
 1242   0.0000       5.324891       144.8977 
 1243   0.0000       5.328502       144.9959 
 1244   0.0000       5.343880       145.4144 
 1245   0.0000       5.353236       145.6690 
 1246   0.0000       5.367821       146.0658 
 1247   0.0000       5.377974       146.3421 
 1248   0.0000       5.389484       146.6553 
 1249   0.0000       5.395824       146.8278 
 1250   0.0000       5.398615       146.9038 
 1251   0.0000       5.403695       147.0420 
 1252   0.0000       5.412611       147.2846 
 1253   0.0000       5.416973       147.4033 
 1254   0.0000       5.426410       147.6601 
 1255   0.0000       5.435990       147.9208 
 1256   0.0000       5.439979       148.0294 
 1257   0.0000       5.462634       148.6458 
 1258   0.0000       5.469663       148.8371 
 1259   0.0000       5.504090       149.7739 
 1260   0.0000      23.284433       633.6016 
 1261   0.0000      23.343773       635.2164 
 1262   0.0000      23.375772       636.0871 
 1263   0.0000      23.410114       637.0216 
 1264   0.0000      23.417065       637.2107 
 1265   0.0000      23.437222       637.7592 
 1266   0.0000      23.492728       639.2696 
 1267   0.0000      23.520252       640.0186 
 1268   0.0000      23.573804       641.4758 
 1269   0.0000      23.589197       641.8947 
 1270   0.0000      23.593334       642.0073 
 1271   0.0000      23.626764       642.9169 
 1272   0.0000      23.645777       643.4343 
 1273   0.0000      23.649008       643.5222 
 1274   0.0000      23.665439       643.9693 
 1275   0.0000      23.675514       644.2435 
 1276   0.0000      23.686269       644.5361 
 1277   0.0000      23.694419       644.7579 
 1278   0.0000      23.707195       645.1056 
 1279   0.0000      23.713875       645.2873 
 1280   0.0000      23.718003       645.3997 
 1281   0.0000      23.727489       645.6578 
 1282   0.0000      23.739437       645.9829 
 1283   0.0000      23.755416       646.4177 
 1284   0.0000      23.766400       646.7166 
 1285   0.0000      23.785198       647.2281 
 1286   0.0000      23.792135       647.4169 
 1287   0.0000      23.802623       647.7023 
 1288   0.0000      23.824406       648.2950 
 1289   0.0000      23.860052       649.2650 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.158503
   1 C :   -0.179162
   2 C :   -0.129066
   3 C :   -0.145879
   4 C :   -0.165359
   5 H :    0.083142
   6 H :    0.087155
   7 H :    0.078564
   8 H :    0.080752
   9 H :    0.070358
  10 H :    0.091992
  11 H :    0.085099
  12 H :    0.049430
  13 H :    0.075342
  14 H :    0.079164
  15 C :   -0.148879
  16 C :   -0.162069
  17 C :   -0.174877
  18 C :   -0.185716
  19 C :   -0.177963
  20 H :    0.083685
  21 H :    0.081187
  22 H :    0.072304
  23 H :    0.090050
  24 H :    0.075654
  25 H :    0.078669
  26 H :    0.081875
  27 H :    0.098646
  28 H :    0.099092
  29 H :    0.089096
  30 C :   -0.104850
  31 C :   -0.173537
  32 C :   -0.184494
  33 C :   -0.179970
  34 C :   -0.148117
  35 H :    0.091637
  36 H :    0.032502
  37 H :    0.071863
  38 H :    0.083682
  39 H :    0.090283
  40 H :    0.083519
  41 H :    0.103753
  42 H :    0.077178
  43 H :    0.071875
  44 H :    0.080601
  45 C :   -0.145110
  46 C :   -0.132863
  47 C :   -0.218410
  48 C :   -0.111882
  49 C :   -0.205037
  50 H :    0.075952
  51 H :    0.060328
  52 H :    0.090462
  53 H :    0.076349
  54 H :    0.086926
  55 H :    0.094773
  56 H :    0.081914
  57 H :    0.077182
  58 H :    0.086983
  59 H :    0.089457
  60 C :   -0.152540
  61 C :   -0.166660
  62 C :   -0.147364
  63 C :   -0.154722
  64 C :   -0.127148
  65 H :    0.078104
  66 H :    0.089540
  67 H :    0.089320
  68 H :    0.084359
  69 H :    0.049170
  70 H :    0.081005
  71 H :    0.070116
  72 H :    0.040090
  73 H :    0.086899
  74 H :    0.072741
  75 C :   -0.199482
  76 C :   -0.170030
  77 C :   -0.185181
  78 C :   -0.172635
  79 C :   -0.138951
  80 H :    0.085833
  81 H :    0.089117
  82 H :    0.089357
  83 H :    0.097454
  84 H :    0.073869
  85 H :    0.085446
  86 H :    0.085386
  87 H :    0.085983
  88 H :    0.081800
  89 H :    0.092390
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.236123
   1 C :   -0.240748
   2 C :   -0.237920
   3 C :   -0.257538
   4 C :   -0.249177
   5 H :    0.126085
   6 H :    0.117899
   7 H :    0.118992
   8 H :    0.114368
   9 H :    0.122690
  10 H :    0.122792
  11 H :    0.123979
  12 H :    0.124964
  13 H :    0.126571
  14 H :    0.122675
  15 C :   -0.252332
  16 C :   -0.250786
  17 C :   -0.221841
  18 C :   -0.250732
  19 C :   -0.231102
  20 H :    0.119031
  21 H :    0.122989
  22 H :    0.118439
  23 H :    0.121415
  24 H :    0.110339
  25 H :    0.123868
  26 H :    0.122473
  27 H :    0.114895
  28 H :    0.117475
  29 H :    0.121259
  30 C :   -0.235642
  31 C :   -0.249151
  32 C :   -0.258852
  33 C :   -0.252136
  34 C :   -0.236741
  35 H :    0.116516
  36 H :    0.119771
  37 H :    0.115506
  38 H :    0.122029
  39 H :    0.126956
  40 H :    0.132737
  41 H :    0.131354
  42 H :    0.130601
  43 H :    0.119125
  44 H :    0.119857
  45 C :   -0.274278
  46 C :   -0.237112
  47 C :   -0.224238
  48 C :   -0.221843
  49 C :   -0.242379
  50 H :    0.122946
  51 H :    0.114157
  52 H :    0.116880
  53 H :    0.123179
  54 H :    0.117405
  55 H :    0.114826
  56 H :    0.114287
  57 H :    0.124842
  58 H :    0.125948
  59 H :    0.127712
  60 C :   -0.231382
  61 C :   -0.229975
  62 C :   -0.247334
  63 C :   -0.237404
  64 C :   -0.261950
  65 H :    0.133434
  66 H :    0.109754
  67 H :    0.125936
  68 H :    0.118986
  69 H :    0.119147
  70 H :    0.111872
  71 H :    0.112735
  72 H :    0.132093
  73 H :    0.125852
  74 H :    0.129404
  75 C :   -0.235990
  76 C :   -0.231581
  77 C :   -0.239606
  78 C :   -0.243715
  79 C :   -0.230993
  80 H :    0.113975
  81 H :    0.116061
  82 H :    0.120965
  83 H :    0.118053
  84 H :    0.122332
  85 H :    0.116201
  86 H :    0.120205
  87 H :    0.108729
  88 H :    0.123858
  89 H :    0.121178

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.757957  s :     2.757957
      pz      :     1.015387  p :     3.031129
      px      :     1.017757
      py      :     0.997984
      dz2     :     0.068132  d :     0.404091
      dxz     :     0.068156
      dyz     :     0.106316
      dx2y2   :     0.108543
      dxy     :     0.052944
      f0      :     0.007283  f :     0.042946
      f+1     :     0.005329
      f-1     :     0.005613
      f+2     :     0.006745
      f-2     :     0.006238
      f+3     :     0.006695
      f-3     :     0.005043
  1 C s       :     2.762644  s :     2.762644
      pz      :     0.999150  p :     3.029437
      px      :     1.025284
      py      :     1.005003
      dz2     :     0.069512  d :     0.408256
      dxz     :     0.103959
      dyz     :     0.089303
      dx2y2   :     0.059047
      dxy     :     0.086435
      f0      :     0.005401  f :     0.040411
      f+1     :     0.005596
      f-1     :     0.006598
      f+2     :     0.008087
      f-2     :     0.004958
      f+3     :     0.003519
      f-3     :     0.006251
  2 C s       :     2.755677  s :     2.755677
      pz      :     1.006895  p :     3.030105
      px      :     1.009685
      py      :     1.013525
      dz2     :     0.077617  d :     0.408215
      dxz     :     0.091556
      dyz     :     0.095840
      dx2y2   :     0.043135
      dxy     :     0.100067
      f0      :     0.008179  f :     0.043924
      f+1     :     0.003212
      f-1     :     0.007518
      f+2     :     0.008943
      f-2     :     0.006425
      f+3     :     0.003376
      f-3     :     0.006271
  3 C s       :     2.763220  s :     2.763220
      pz      :     0.998619  p :     3.016303
      px      :     1.001153
      py      :     1.016530
      dz2     :     0.116062  d :     0.432044
      dxz     :     0.031093
      dyz     :     0.085448
      dx2y2   :     0.108991
      dxy     :     0.090450
      f0      :     0.004988  f :     0.045971
      f+1     :     0.003886
      f-1     :     0.007232
      f+2     :     0.005809
      f-2     :     0.009234
      f+3     :     0.006123
      f-3     :     0.008698
  4 C s       :     2.762047  s :     2.762047
      pz      :     0.999944  p :     3.012346
      px      :     1.008976
      py      :     1.003425
      dz2     :     0.085952  d :     0.428956
      dxz     :     0.093329
      dyz     :     0.076195
      dx2y2   :     0.067607
      dxy     :     0.105874
      f0      :     0.005463  f :     0.045828
      f+1     :     0.006852
      f-1     :     0.007406
      f+2     :     0.006295
      f-2     :     0.006234
      f+3     :     0.006340
      f-3     :     0.007239
  5 H s       :     0.815786  s :     0.815786
      pz      :     0.020048  p :     0.058129
      px      :     0.012791
      py      :     0.025291
  6 H s       :     0.817278  s :     0.817278
      pz      :     0.018104  p :     0.064823
      px      :     0.032755
      py      :     0.013965
  7 H s       :     0.821746  s :     0.821746
      pz      :     0.016147  p :     0.059262
      px      :     0.023609
      py      :     0.019505
  8 H s       :     0.820722  s :     0.820722
      pz      :     0.027583  p :     0.064910
      px      :     0.023389
      py      :     0.013938
  9 H s       :     0.808761  s :     0.808761
      pz      :     0.022577  p :     0.068550
      px      :     0.027313
      py      :     0.018659
 10 H s       :     0.818476  s :     0.818476
      pz      :     0.015062  p :     0.058731
      px      :     0.023421
      py      :     0.020248
 11 H s       :     0.820794  s :     0.820794
      pz      :     0.031000  p :     0.055227
      px      :     0.011676
      py      :     0.012551
 12 H s       :     0.820729  s :     0.820729
      pz      :     0.011577  p :     0.054307
      px      :     0.029876
      py      :     0.012855
 13 H s       :     0.819108  s :     0.819108
      pz      :     0.024807  p :     0.054321
      px      :     0.017114
      py      :     0.012400
 14 H s       :     0.818484  s :     0.818484
      pz      :     0.013508  p :     0.058842
      px      :     0.021515
      py      :     0.023819
 15 C s       :     2.768553  s :     2.768553
      pz      :     1.010605  p :     3.030254
      px      :     1.016639
      py      :     1.003010
      dz2     :     0.098461  d :     0.409956
      dxz     :     0.082719
      dyz     :     0.031886
      dx2y2   :     0.111258
      dxy     :     0.085631
      f0      :     0.006212  f :     0.043570
      f+1     :     0.004428
      f-1     :     0.002521
      f+2     :     0.005687
      f-2     :     0.008512
      f+3     :     0.009063
      f-3     :     0.007148
 16 C s       :     2.768263  s :     2.768263
      pz      :     1.003767  p :     3.028257
      px      :     1.022202
      py      :     1.002288
      dz2     :     0.060327  d :     0.411631
      dxz     :     0.100086
      dyz     :     0.070317
      dx2y2   :     0.080906
      dxy     :     0.099995
      f0      :     0.004086  f :     0.042635
      f+1     :     0.007241
      f-1     :     0.005050
      f+2     :     0.003474
      f-2     :     0.006873
      f+3     :     0.010067
      f-3     :     0.005845
 17 C s       :     2.782631  s :     2.782631
      pz      :     1.018703  p :     3.032994
      px      :     1.015078
      py      :     0.999213
      dz2     :     0.050244  d :     0.369936
      dxz     :     0.096999
      dyz     :     0.060158
      dx2y2   :     0.091773
      dxy     :     0.070762
      f0      :     0.003614  f :     0.036280
      f+1     :     0.006421
      f-1     :     0.003364
      f+2     :     0.006683
      f-2     :     0.002910
      f+3     :     0.005639
      f-3     :     0.007649
 18 C s       :     2.769712  s :     2.769712
      pz      :     1.017169  p :     3.043968
      px      :     1.010715
      py      :     1.016084
      dz2     :     0.098370  d :     0.395911
      dxz     :     0.067025
      dyz     :     0.041690
      dx2y2   :     0.091261
      dxy     :     0.097564
      f0      :     0.004438  f :     0.041142
      f+1     :     0.004450
      f-1     :     0.005103
      f+2     :     0.008091
      f-2     :     0.004793
      f+3     :     0.006901
      f-3     :     0.007366
 19 C s       :     2.795616  s :     2.795616
      pz      :     1.024831  p :     3.023180
      px      :     0.986162
      py      :     1.012187
      dz2     :     0.049754  d :     0.376649
      dxz     :     0.092907
      dyz     :     0.075232
      dx2y2   :     0.063202
      dxy     :     0.095553
      f0      :     0.004500  f :     0.035657
      f+1     :     0.004288
      f-1     :     0.005986
      f+2     :     0.004102
      f-2     :     0.005345
      f+3     :     0.005070
      f-3     :     0.006366
 20 H s       :     0.819982  s :     0.819982
      pz      :     0.034095  p :     0.060987
      px      :     0.013609
      py      :     0.013283
 21 H s       :     0.821953  s :     0.821953
      pz      :     0.012702  p :     0.055059
      px      :     0.011737
      py      :     0.030620
 22 H s       :     0.821985  s :     0.821985
      pz      :     0.017110  p :     0.059576
      px      :     0.020801
      py      :     0.021664
 23 H s       :     0.820167  s :     0.820167
      pz      :     0.028054  p :     0.058418
      px      :     0.017221
      py      :     0.013143
 24 H s       :     0.823895  s :     0.823895
      pz      :     0.029687  p :     0.065766
      px      :     0.021671
      py      :     0.014408
 25 H s       :     0.818380  s :     0.818380
      pz      :     0.017008  p :     0.057752
      px      :     0.013109
      py      :     0.027635
 26 H s       :     0.818560  s :     0.818560
      pz      :     0.031661  p :     0.058967
      px      :     0.013223
      py      :     0.014083
 27 H s       :     0.822541  s :     0.822541
      pz      :     0.014675  p :     0.062563
      px      :     0.017194
      py      :     0.030694
 28 H s       :     0.826624  s :     0.826624
      pz      :     0.016782  p :     0.055900
      px      :     0.022067
      py      :     0.017052
 29 H s       :     0.820753  s :     0.820753
      pz      :     0.022589  p :     0.057988
      px      :     0.019292
      py      :     0.016107
 30 C s       :     2.758449  s :     2.758449
      pz      :     1.005470  p :     3.028384
      px      :     1.008654
      py      :     1.014261
      dz2     :     0.069425  d :     0.405206
      dxz     :     0.080270
      dyz     :     0.107244
      dx2y2   :     0.096700
      dxy     :     0.051568
      f0      :     0.007654  f :     0.043602
      f+1     :     0.004348
      f-1     :     0.007718
      f+2     :     0.006265
      f-2     :     0.006055
      f+3     :     0.007083
      f-3     :     0.004479
 31 C s       :     2.753095  s :     2.753095
      pz      :     0.999118  p :     3.024688
      px      :     1.007132
      py      :     1.018438
      dz2     :     0.118234  d :     0.426572
      dxz     :     0.042268
      dyz     :     0.065489
      dx2y2   :     0.100078
      dxy     :     0.100504
      f0      :     0.004497  f :     0.044796
      f+1     :     0.005258
      f-1     :     0.006094
      f+2     :     0.007469
      f-2     :     0.007365
      f+3     :     0.006534
      f-3     :     0.007577
 32 C s       :     2.763194  s :     2.763194
      pz      :     1.014039  p :     3.022331
      px      :     1.007836
      py      :     1.000457
      dz2     :     0.093003  d :     0.429462
      dxz     :     0.117846
      dyz     :     0.068481
      dx2y2   :     0.104148
      dxy     :     0.045983
      f0      :     0.006558  f :     0.043865
      f+1     :     0.006279
      f-1     :     0.007975
      f+2     :     0.007147
      f-2     :     0.006098
      f+3     :     0.005925
      f-3     :     0.003883
 33 C s       :     2.768560  s :     2.768560
      pz      :     1.009209  p :     3.027471
      px      :     1.002123
      py      :     1.016139
      dz2     :     0.087825  d :     0.412278
      dxz     :     0.067835
      dyz     :     0.105578
      dx2y2   :     0.092906
      dxy     :     0.058133
      f0      :     0.008110  f :     0.043826
      f+1     :     0.007278
      f-1     :     0.006193
      f+2     :     0.004168
      f-2     :     0.006665
      f+3     :     0.006508
      f-3     :     0.004904
 34 C s       :     2.769649  s :     2.769649
      pz      :     1.002468  p :     3.013381
      px      :     1.009442
      py      :     1.001471
      dz2     :     0.081447  d :     0.412017
      dxz     :     0.074442
      dyz     :     0.081537
      dx2y2   :     0.065829
      dxy     :     0.108762
      f0      :     0.004646  f :     0.041694
      f+1     :     0.006244
      f-1     :     0.005997
      f+2     :     0.007067
      f-2     :     0.005326
      f+3     :     0.004749
      f-3     :     0.007664
 35 H s       :     0.821562  s :     0.821562
      pz      :     0.022884  p :     0.061922
      px      :     0.013610
      py      :     0.025428
 36 H s       :     0.818072  s :     0.818072
      pz      :     0.018614  p :     0.062157
      px      :     0.030135
      py      :     0.013408
 37 H s       :     0.820078  s :     0.820078
      pz      :     0.014994  p :     0.064416
      px      :     0.031421
      py      :     0.018001
 38 H s       :     0.819403  s :     0.819403
      pz      :     0.032385  p :     0.058568
      px      :     0.013410
      py      :     0.012773
 39 H s       :     0.815705  s :     0.815705
      pz      :     0.011442  p :     0.057339
      px      :     0.014311
      py      :     0.031586
 40 H s       :     0.811785  s :     0.811785
      pz      :     0.018464  p :     0.055477
      px      :     0.024544
      py      :     0.012470
 41 H s       :     0.816613  s :     0.816613
      pz      :     0.022452  p :     0.052032
      px      :     0.014578
      py      :     0.015002
 42 H s       :     0.812544  s :     0.812544
      pz      :     0.011600  p :     0.056855
      px      :     0.033022
      py      :     0.012233
 43 H s       :     0.823225  s :     0.823225
      pz      :     0.025696  p :     0.057650
      px      :     0.018411
      py      :     0.013543
 44 H s       :     0.822363  s :     0.822363
      pz      :     0.013147  p :     0.057780
      px      :     0.023218
      py      :     0.021415
 45 C s       :     2.742878  s :     2.742878
      pz      :     1.010413  p :     3.027929
      px      :     1.008232
      py      :     1.009284
      dz2     :     0.066983  d :     0.455785
      dxz     :     0.117423
      dyz     :     0.087895
      dx2y2   :     0.115406
      dxy     :     0.068079
      f0      :     0.004674  f :     0.047686
      f+1     :     0.008835
      f-1     :     0.005817
      f+2     :     0.007056
      f-2     :     0.006341
      f+3     :     0.006033
      f-3     :     0.008931
 46 C s       :     2.752326  s :     2.752326
      pz      :     1.014035  p :     3.029952
      px      :     0.985737
      py      :     1.030181
      dz2     :     0.047740  d :     0.412600
      dxz     :     0.114473
      dyz     :     0.090117
      dx2y2   :     0.095281
      dxy     :     0.064989
      f0      :     0.005020  f :     0.042233
      f+1     :     0.005118
      f-1     :     0.007077
      f+2     :     0.006297
      f-2     :     0.006185
      f+3     :     0.007229
      f-3     :     0.005308
 47 C s       :     2.778512  s :     2.778512
      pz      :     1.006641  p :     3.022749
      px      :     0.993196
      py      :     1.022912
      dz2     :     0.077300  d :     0.385197
      dxz     :     0.083493
      dyz     :     0.077228
      dx2y2   :     0.091554
      dxy     :     0.055622
      f0      :     0.004114  f :     0.037781
      f+1     :     0.007003
      f-1     :     0.004719
      f+2     :     0.005471
      f-2     :     0.006646
      f+3     :     0.003293
      f-3     :     0.006535
 48 C s       :     2.769179  s :     2.769179
      pz      :     1.011664  p :     3.034444
      px      :     1.005684
      py      :     1.017097
      dz2     :     0.070715  d :     0.378455
      dxz     :     0.095187
      dyz     :     0.076863
      dx2y2   :     0.047220
      dxy     :     0.088470
      f0      :     0.008104  f :     0.039765
      f+1     :     0.006442
      f-1     :     0.002693
      f+2     :     0.007956
      f-2     :     0.005655
      f+3     :     0.004355
      f-3     :     0.004561
 49 C s       :     2.770593  s :     2.770593
      pz      :     0.994173  p :     3.007980
      px      :     1.012298
      py      :     1.001509
      dz2     :     0.080024  d :     0.420895
      dxz     :     0.091252
      dyz     :     0.085459
      dx2y2   :     0.078803
      dxy     :     0.085357
      f0      :     0.004553  f :     0.042911
      f+1     :     0.008315
      f-1     :     0.005285
      f+2     :     0.007211
      f-2     :     0.005007
      f+3     :     0.007532
      f-3     :     0.005008
 50 H s       :     0.816953  s :     0.816953
      pz      :     0.025687  p :     0.060101
      px      :     0.021043
      py      :     0.013371
 51 H s       :     0.824633  s :     0.824633
      pz      :     0.017716  p :     0.061210
      px      :     0.013897
      py      :     0.029596
 52 H s       :     0.819970  s :     0.819970
      pz      :     0.021559  p :     0.063149
      px      :     0.027014
      py      :     0.014576
 53 H s       :     0.811127  s :     0.811127
      pz      :     0.023672  p :     0.065694
      px      :     0.016111
      py      :     0.025911
 54 H s       :     0.822723  s :     0.822723
      pz      :     0.028098  p :     0.059872
      px      :     0.012704
      py      :     0.019070
 55 H s       :     0.825707  s :     0.825707
      pz      :     0.014564  p :     0.059467
      px      :     0.012146
      py      :     0.032758
 56 H s       :     0.817825  s :     0.817825
      pz      :     0.018702  p :     0.067888
      px      :     0.027240
      py      :     0.021946
 57 H s       :     0.815749  s :     0.815749
      pz      :     0.016238  p :     0.059409
      px      :     0.014969
      py      :     0.028201
 58 H s       :     0.821064  s :     0.821064
      pz      :     0.011514  p :     0.052987
      px      :     0.013943
      py      :     0.027530
 59 H s       :     0.818038  s :     0.818038
      pz      :     0.025795  p :     0.054250
      px      :     0.011325
      py      :     0.017130
 60 C s       :     2.766262  s :     2.766262
      pz      :     1.004148  p :     3.018850
      px      :     0.986879
      py      :     1.027822
      dz2     :     0.047529  d :     0.404738
      dxz     :     0.077938
      dyz     :     0.107110
      dx2y2   :     0.088056
      dxy     :     0.084104
      f0      :     0.003638  f :     0.041533
      f+1     :     0.004890
      f-1     :     0.006580
      f+2     :     0.007479
      f-2     :     0.003931
      f+3     :     0.009169
      f-3     :     0.005845
 61 C s       :     2.786136  s :     2.786136
      pz      :     1.009394  p :     3.018774
      px      :     0.996533
      py      :     1.012848
      dz2     :     0.044773  d :     0.386407
      dxz     :     0.080507
      dyz     :     0.098595
      dx2y2   :     0.090666
      dxy     :     0.071867
      f0      :     0.004115  f :     0.038658
      f+1     :     0.004288
      f-1     :     0.006805
      f+2     :     0.005018
      f-2     :     0.004613
      f+3     :     0.006143
      f-3     :     0.007675
 62 C s       :     2.770546  s :     2.770546
      pz      :     1.017720  p :     3.037390
      px      :     1.007443
      py      :     1.012227
      dz2     :     0.106530  d :     0.398520
      dxz     :     0.029571
      dyz     :     0.077694
      dx2y2   :     0.098446
      dxy     :     0.086279
      f0      :     0.004335  f :     0.040879
      f+1     :     0.002332
      f-1     :     0.005876
      f+2     :     0.006918
      f-2     :     0.008549
      f+3     :     0.006241
      f-3     :     0.006627
 63 C s       :     2.777060  s :     2.777060
      pz      :     1.009764  p :     3.016017
      px      :     1.012119
      py      :     0.994134
      dz2     :     0.071004  d :     0.404134
      dxz     :     0.090161
      dyz     :     0.089335
      dx2y2   :     0.060853
      dxy     :     0.092782
      f0      :     0.006763  f :     0.040193
      f+1     :     0.004845
      f-1     :     0.006034
      f+2     :     0.006007
      f-2     :     0.005448
      f+3     :     0.006773
      f-3     :     0.004323
 64 C s       :     2.754067  s :     2.754067
      pz      :     1.000788  p :     3.026947
      px      :     1.005837
      py      :     1.020322
      dz2     :     0.105491  d :     0.434344
      dxz     :     0.053515
      dyz     :     0.092118
      dx2y2   :     0.085489
      dxy     :     0.097731
      f0      :     0.005706  f :     0.046592
      f+1     :     0.006080
      f-1     :     0.006457
      f+2     :     0.009077
      f-2     :     0.005387
      f+3     :     0.007307
      f-3     :     0.006579
 65 H s       :     0.812012  s :     0.812012
      pz      :     0.020067  p :     0.054554
      px      :     0.022257
      py      :     0.012230
 66 H s       :     0.822893  s :     0.822893
      pz      :     0.030895  p :     0.067353
      px      :     0.015349
      py      :     0.021110
 67 H s       :     0.819083  s :     0.819083
      pz      :     0.016209  p :     0.054980
      px      :     0.026096
      py      :     0.012675
 68 H s       :     0.822017  s :     0.822017
      pz      :     0.024139  p :     0.058997
      px      :     0.012544
      py      :     0.022314
 69 H s       :     0.821511  s :     0.821511
      pz      :     0.014595  p :     0.059342
      px      :     0.030660
      py      :     0.014087
 70 H s       :     0.825245  s :     0.825245
      pz      :     0.034713  p :     0.062883
      px      :     0.014494
      py      :     0.013676
 71 H s       :     0.824045  s :     0.824045
      pz      :     0.017115  p :     0.063220
      px      :     0.019579
      py      :     0.026526
 72 H s       :     0.816002  s :     0.816002
      pz      :     0.020148  p :     0.051905
      px      :     0.017367
      py      :     0.014389
 73 H s       :     0.818105  s :     0.818105
      pz      :     0.028607  p :     0.056043
      px      :     0.015076
      py      :     0.012360
 74 H s       :     0.810173  s :     0.810173
      pz      :     0.013716  p :     0.060424
      px      :     0.030413
      py      :     0.016295
 75 C s       :     2.798853  s :     2.798853
      pz      :     0.993619  p :     3.034524
      px      :     1.001883
      py      :     1.039021
      dz2     :     0.102280  d :     0.369218
      dxz     :     0.071706
      dyz     :     0.066898
      dx2y2   :     0.088222
      dxy     :     0.040113
      f0      :     0.005091  f :     0.033396
      f+1     :     0.007027
      f-1     :     0.005041
      f+2     :     0.005455
      f-2     :     0.004560
      f+3     :     0.002088
      f-3     :     0.004134
 76 C s       :     2.800008  s :     2.800008
      pz      :     1.005347  p :     3.036274
      px      :     1.004763
      py      :     1.026163
      dz2     :     0.070332  d :     0.359629
      dxz     :     0.080420
      dyz     :     0.067530
      dx2y2   :     0.076807
      dxy     :     0.064539
      f0      :     0.003778  f :     0.035671
      f+1     :     0.007744
      f-1     :     0.004224
      f+2     :     0.005707
      f-2     :     0.005236
      f+3     :     0.004900
      f-3     :     0.004081
 77 C s       :     2.800104  s :     2.800104
      pz      :     0.999938  p :     3.019305
      px      :     0.992428
      py      :     1.026939
      dz2     :     0.095803  d :     0.384117
      dxz     :     0.101275
      dyz     :     0.056875
      dx2y2   :     0.054980
      dxy     :     0.075185
      f0      :     0.005477  f :     0.036080
      f+1     :     0.007456
      f-1     :     0.005575
      f+2     :     0.004122
      f-2     :     0.005882
      f+3     :     0.003709
      f-3     :     0.003858
 78 C s       :     2.773725  s :     2.773725
      pz      :     1.002300  p :     3.041163
      px      :     1.009759
      py      :     1.029104
      dz2     :     0.091234  d :     0.389408
      dxz     :     0.084961
      dyz     :     0.068770
      dx2y2   :     0.056272
      dxy     :     0.088171
      f0      :     0.007018  f :     0.039418
      f+1     :     0.007837
      f-1     :     0.005156
      f+2     :     0.005665
      f-2     :     0.003860
      f+3     :     0.005724
      f-3     :     0.004157
 79 C s       :     2.792653  s :     2.792653
      pz      :     0.988489  p :     3.024939
      px      :     1.012617
      py      :     1.023833
      dz2     :     0.059950  d :     0.376639
      dxz     :     0.093900
      dyz     :     0.086949
      dx2y2   :     0.072632
      dxy     :     0.063207
      f0      :     0.007991  f :     0.036762
      f+1     :     0.006282
      f-1     :     0.002534
      f+2     :     0.006496
      f-2     :     0.003304
      f+3     :     0.003915
      f-3     :     0.006239
 80 H s       :     0.826680  s :     0.826680
      pz      :     0.011716  p :     0.059344
      px      :     0.031724
      py      :     0.015905
 81 H s       :     0.823890  s :     0.823890
      pz      :     0.013677  p :     0.060049
      px      :     0.014298
      py      :     0.032074
 82 H s       :     0.820667  s :     0.820667
      pz      :     0.026714  p :     0.058369
      px      :     0.013522
      py      :     0.018133
 83 H s       :     0.825263  s :     0.825263
      pz      :     0.012288  p :     0.056684
      px      :     0.013177
      py      :     0.031218
 84 H s       :     0.827628  s :     0.827628
      pz      :     0.012765  p :     0.050041
      px      :     0.020380
      py      :     0.016896
 85 H s       :     0.824254  s :     0.824254
      pz      :     0.012465  p :     0.059545
      px      :     0.015506
      py      :     0.031574
 86 H s       :     0.822439  s :     0.822439
      pz      :     0.011824  p :     0.057356
      px      :     0.017521
      py      :     0.028011
 87 H s       :     0.822659  s :     0.822659
      pz      :     0.026034  p :     0.068612
      px      :     0.018526
      py      :     0.024052
 88 H s       :     0.818376  s :     0.818376
      pz      :     0.017615  p :     0.057766
      px      :     0.012991
      py      :     0.027159
 89 H s       :     0.821113  s :     0.821113
      pz      :     0.016700  p :     0.057709
      px      :     0.014726
      py      :     0.026284


                      *****************************
                      * 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      6.1585     6.0000    -0.1585     3.9322     3.9322     0.0000
  1 C      6.1792     6.0000    -0.1792     3.8858     3.8858     0.0000
  2 C      6.1291     6.0000    -0.1291     3.9038     3.9038    -0.0000
  3 C      6.1459     6.0000    -0.1459     3.9086     3.9086     0.0000
  4 C      6.1654     6.0000    -0.1654     3.8830     3.8830     0.0000
  5 H      0.9169     1.0000     0.0831     0.9805     0.9805    -0.0000
  6 H      0.9128     1.0000     0.0872     0.9780     0.9780     0.0000
  7 H      0.9214     1.0000     0.0786     0.9756     0.9756     0.0000
  8 H      0.9192     1.0000     0.0808     0.9743     0.9743     0.0000
  9 H      0.9296     1.0000     0.0704     0.9847     0.9847    -0.0000
 10 H      0.9080     1.0000     0.0920     0.9782     0.9782    -0.0000
 11 H      0.9149     1.0000     0.0851     0.9744     0.9744     0.0000
 12 H      0.9506     1.0000     0.0494     0.9883     0.9883     0.0000
 13 H      0.9247     1.0000     0.0753     0.9736     0.9736     0.0000
 14 H      0.9208     1.0000     0.0792     0.9735     0.9735     0.0000
 15 C      6.1489     6.0000    -0.1489     3.9293     3.9293    -0.0000
 16 C      6.1621     6.0000    -0.1621     3.8580     3.8580     0.0000
 17 C      6.1749     6.0000    -0.1749     3.8748     3.8748     0.0000
 18 C      6.1857     6.0000    -0.1857     3.9077     3.9077     0.0000
 19 C      6.1780     6.0000    -0.1780     3.8715     3.8715    -0.0000
 20 H      0.9163     1.0000     0.0837     0.9761     0.9761    -0.0000
 21 H      0.9188     1.0000     0.0812     0.9723     0.9723     0.0000
 22 H      0.9277     1.0000     0.0723     0.9738     0.9738     0.0000
 23 H      0.9100     1.0000     0.0900     0.9702     0.9702     0.0000
 24 H      0.9243     1.0000     0.0757     0.9854     0.9854     0.0000
 25 H      0.9213     1.0000     0.0787     0.9739     0.9739     0.0000
 26 H      0.9181     1.0000     0.0819     0.9717     0.9717     0.0000
 27 H      0.9014     1.0000     0.0986     0.9711     0.9711    -0.0000
 28 H      0.9009     1.0000     0.0991     0.9704     0.9704     0.0000
 29 H      0.9109     1.0000     0.0891     0.9690     0.9690    -0.0000
 30 C      6.1049     6.0000    -0.1049     3.8773     3.8773    -0.0000
 31 C      6.1735     6.0000    -0.1735     3.9131     3.9131    -0.0000
 32 C      6.1845     6.0000    -0.1845     3.8934     3.8934    -0.0000
 33 C      6.1800     6.0000    -0.1800     3.8873     3.8873    -0.0000
 34 C      6.1481     6.0000    -0.1481     3.9301     3.9301    -0.0000
 35 H      0.9084     1.0000     0.0916     0.9784     0.9784     0.0000
 36 H      0.9675     1.0000     0.0325     1.0087     1.0087     0.0000
 37 H      0.9281     1.0000     0.0719     0.9726     0.9726    -0.0000
 38 H      0.9163     1.0000     0.0837     0.9755     0.9755    -0.0000
 39 H      0.9097     1.0000     0.0903     0.9757     0.9757    -0.0000
 40 H      0.9165     1.0000     0.0835     0.9775     0.9775     0.0000
 41 H      0.8962     1.0000     0.1038     0.9685     0.9685     0.0000
 42 H      0.9228     1.0000     0.0772     0.9808     0.9808    -0.0000
 43 H      0.9281     1.0000     0.0719     0.9790     0.9790    -0.0000
 44 H      0.9194     1.0000     0.0806     0.9775     0.9775    -0.0000
 45 C      6.1451     6.0000    -0.1451     3.8830     3.8830    -0.0000
 46 C      6.1329     6.0000    -0.1329     3.9033     3.9033    -0.0000
 47 C      6.2184     6.0000    -0.2184     3.9212     3.9212     0.0000
 48 C      6.1119     6.0000    -0.1119     3.8782     3.8782     0.0000
 49 C      6.2050     6.0000    -0.2050     3.9524     3.9524    -0.0000
 50 H      0.9240     1.0000     0.0760     0.9798     0.9798    -0.0000
 51 H      0.9397     1.0000     0.0603     0.9707     0.9707    -0.0000
 52 H      0.9095     1.0000     0.0905     0.9782     0.9782     0.0000
 53 H      0.9237     1.0000     0.0763     0.9769     0.9769    -0.0000
 54 H      0.9131     1.0000     0.0869     0.9735     0.9735    -0.0000
 55 H      0.9052     1.0000     0.0948     0.9704     0.9704     0.0000
 56 H      0.9181     1.0000     0.0819     0.9764     0.9764    -0.0000
 57 H      0.9228     1.0000     0.0772     0.9805     0.9805     0.0000
 58 H      0.9130     1.0000     0.0870     0.9725     0.9725    -0.0000
 59 H      0.9105     1.0000     0.0895     0.9714     0.9714    -0.0000
 60 C      6.1525     6.0000    -0.1525     3.9307     3.9307     0.0000
 61 C      6.1667     6.0000    -0.1667     3.8973     3.8973    -0.0000
 62 C      6.1474     6.0000    -0.1474     3.8858     3.8858    -0.0000
 63 C      6.1547     6.0000    -0.1547     3.8711     3.8711     0.0000
 64 C      6.1271     6.0000    -0.1271     3.9196     3.9196     0.0000
 65 H      0.9219     1.0000     0.0781     0.9741     0.9741    -0.0000
 66 H      0.9105     1.0000     0.0895     0.9843     0.9843    -0.0000
 67 H      0.9107     1.0000     0.0893     0.9701     0.9701     0.0000
 68 H      0.9156     1.0000     0.0844     0.9797     0.9797    -0.0000
 69 H      0.9508     1.0000     0.0492     0.9932     0.9932    -0.0000
 70 H      0.9190     1.0000     0.0810     0.9764     0.9764    -0.0000
 71 H      0.9299     1.0000     0.0701     0.9739     0.9739    -0.0000
 72 H      0.9599     1.0000     0.0401     1.0023     1.0023     0.0000
 73 H      0.9131     1.0000     0.0869     0.9719     0.9719    -0.0000
 74 H      0.9273     1.0000     0.0727     0.9771     0.9771     0.0000
 75 C      6.1995     6.0000    -0.1995     3.8900     3.8900     0.0000
 76 C      6.1700     6.0000    -0.1700     3.8846     3.8846    -0.0000
 77 C      6.1852     6.0000    -0.1852     3.8506     3.8506     0.0000
 78 C      6.1726     6.0000    -0.1726     3.9008     3.9008     0.0000
 79 C      6.1390     6.0000    -0.1390     3.8813     3.8813    -0.0000
 80 H      0.9142     1.0000     0.0858     0.9756     0.9756     0.0000
 81 H      0.9109     1.0000     0.0891     0.9737     0.9737     0.0000
 82 H      0.9106     1.0000     0.0894     0.9798     0.9798     0.0000
 83 H      0.9025     1.0000     0.0975     0.9727     0.9727    -0.0000
 84 H      0.9261     1.0000     0.0739     0.9752     0.9752     0.0000
 85 H      0.9146     1.0000     0.0854     0.9742     0.9742     0.0000
 86 H      0.9146     1.0000     0.0854     0.9733     0.9733     0.0000
 87 H      0.9140     1.0000     0.0860     0.9792     0.9792    -0.0000
 88 H      0.9182     1.0000     0.0818     0.9782     0.9782    -0.0000
 89 H      0.9076     1.0000     0.0924     0.9743     0.9743    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9760 B(  0-C ,  4-C ) :   0.9782 B(  0-C ,  5-H ) :   0.9908 
B(  0-C ,  6-H ) :   0.9981 B(  1-C ,  2-C ) :   0.9659 B(  1-C ,  7-H ) :   0.9909 
B(  1-C ,  8-H ) :   0.9928 B(  2-C ,  3-C ) :   0.9824 B(  2-C ,  9-H ) :   0.9951 
B(  2-C , 10-H ) :   0.9777 B(  3-C ,  4-C ) :   0.9635 B(  3-C , 11-H ) :   0.9926 
B(  3-C , 12-H ) :   1.0014 B(  4-C , 13-H ) :   0.9935 B(  4-C , 14-H ) :   0.9953 
B( 15-C , 16-C ) :   0.9775 B( 15-C , 19-C ) :   0.9731 B( 15-C , 20-H ) :   0.9976 
B( 15-C , 21-H ) :   0.9971 B( 16-C , 17-C ) :   0.9378 B( 16-C , 22-H ) :   1.0003 
B( 16-C , 23-H ) :   0.9940 B( 17-C , 18-C ) :   0.9814 B( 17-C , 24-H ) :   0.9932 
B( 17-C , 25-H ) :   0.9936 B( 18-C , 19-C ) :   0.9650 B( 18-C , 26-H ) :   0.9963 
B( 18-C , 27-H ) :   0.9883 B( 19-C , 28-H ) :   0.9908 B( 19-C , 29-H ) :   0.9969 
B( 30-C , 31-C ) :   0.9645 B( 30-C , 34-C ) :   0.9658 B( 30-C , 35-H ) :   0.9859 
B( 30-C , 36-H ) :   1.0126 B( 31-C , 32-C ) :   0.9666 B( 31-C , 37-H ) :   1.0068 
B( 31-C , 38-H ) :   0.9950 B( 32-C , 33-C ) :   0.9764 B( 32-C , 39-H ) :   0.9899 
B( 32-C , 40-H ) :   0.9956 B( 33-C , 34-C ) :   0.9694 B( 33-C , 41-H ) :   0.9821 
B( 33-C , 42-H ) :   0.9879 B( 34-C , 43-H ) :   1.0123 B( 34-C , 44-H ) :   0.9949 
B( 45-C , 46-C ) :   0.9759 B( 45-C , 49-C ) :   0.9792 B( 45-C , 50-H ) :   0.9950 
B( 45-C , 51-H ) :   0.9941 B( 46-C , 47-C ) :   0.9698 B( 46-C , 52-H ) :   0.9855 
B( 46-C , 53-H ) :   0.9911 B( 47-C , 48-C ) :   0.9702 B( 47-C , 54-H ) :   0.9978 
B( 47-C , 55-H ) :   0.9882 B( 48-C , 49-C ) :   0.9785 B( 48-C , 56-H ) :   0.9863 
B( 48-C , 57-H ) :   0.9958 B( 49-C , 58-H ) :   0.9928 B( 49-C , 59-H ) :   0.9902 
B( 60-C , 61-C ) :   0.9714 B( 60-C , 64-C ) :   0.9957 B( 60-C , 65-H ) :   0.9909 
B( 60-C , 66-H ) :   0.9919 B( 61-C , 62-C ) :   0.9630 B( 61-C , 67-H ) :   0.9932 
B( 61-C , 68-H ) :   0.9933 B( 62-C , 63-C ) :   0.9535 B( 62-C , 69-H ) :   1.0079 
B( 62-C , 70-H ) :   0.9929 B( 63-C , 64-C ) :   0.9691 B( 63-C , 71-H ) :   0.9952 
B( 63-C , 72-H ) :   0.9985 B( 64-C , 73-H ) :   0.9876 B( 64-C , 74-H ) :   0.9867 
B( 75-C , 76-C ) :   0.9699 B( 75-C , 79-C ) :   0.9679 B( 75-C , 80-H ) :   0.9935 
B( 75-C , 81-H ) :   0.9917 B( 76-C , 77-C ) :   0.9594 B( 76-C , 82-H ) :   0.9919 
B( 76-C , 83-H ) :   0.9854 B( 77-C , 78-C ) :   0.9579 B( 77-C , 84-H ) :   0.9975 
B( 77-C , 85-H ) :   0.9947 B( 78-C , 79-C ) :   0.9776 B( 78-C , 86-H ) :   0.9921 
B( 78-C , 87-H ) :   0.9936 B( 79-C , 88-H ) :   0.9885 B( 79-C , 89-H ) :   0.9846 


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

Total SCF time: 0 days 0 hours 4 min 5 sec 

Total time                  ....     245.275 sec
Sum of individual times     ....     241.262 sec  ( 98.4%)

Fock matrix formation       ....     225.960 sec  ( 92.1%)
  Split-RI-J                ....      21.401 sec  (  9.5% of F)
  Chain of spheres X        ....     203.505 sec  ( 90.1% of F)
Diagonalization             ....       2.632 sec  (  1.1%)
Density matrix formation    ....       0.345 sec  (  0.1%)
Population analysis         ....       0.550 sec  (  0.2%)
Initial guess               ....       2.118 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       2.026 sec  (  0.8%)
SOSCF solution              ....       2.118 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 293.1 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 (    0.138 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.941 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 (    1.782 sec)
  Aux angular momentum 1               ... done (    2.810 sec)
  Aux angular momentum 2               ... done (    2.991 sec)
  Aux angular momentum 3               ... done (    1.982 sec)
  Aux angular momentum 4               ... done (    0.816 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.621 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.876 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.786 sec

  Phase 2 completed in     8.260 sec
RI-Integral transformation completed in    18.890 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 =  1203.764 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.073193116 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                  ...    24079
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4106.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6390e-01 (   9.2 sec)
     CP-SCF ITERATION   1:   3.4556e-02 (   9.3 sec)
     CP-SCF ITERATION   2:   7.7655e-03 (   9.4 sec)
     CP-SCF ITERATION   3:   1.5625e-03 (   9.5 sec)
     CP-SCF ITERATION   4:   4.5927e-04 (   9.5 sec)
     CP-SCF ITERATION   5:   9.3007e-05 (   9.4 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                  ...   402853
Total number of batches                      ...     6337
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4476
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 :   -0.165900
   1 C :   -0.187417
   2 C :   -0.136569
   3 C :   -0.154680
   4 C :   -0.173340
   5 H :    0.086935
   6 H :    0.090947
   7 H :    0.082941
   8 H :    0.084559
   9 H :    0.074492
  10 H :    0.096009
  11 H :    0.089293
  12 H :    0.053264
  13 H :    0.079367
  14 H :    0.083089
  15 C :   -0.157221
  16 C :   -0.169822
  17 C :   -0.182160
  18 C :   -0.193083
  19 C :   -0.186887
  20 H :    0.087813
  21 H :    0.084996
  22 H :    0.076101
  23 H :    0.094034
  24 H :    0.079129
  25 H :    0.082802
  26 H :    0.085731
  27 H :    0.102683
  28 H :    0.102940
  29 H :    0.093186
  30 C :   -0.112553
  31 C :   -0.180752
  32 C :   -0.192621
  33 C :   -0.187479
  34 C :   -0.157269
  35 H :    0.095592
  36 H :    0.036249
  37 H :    0.075311
  38 H :    0.087690
  39 H :    0.094269
  40 H :    0.087681
  41 H :    0.107674
  42 H :    0.081359
  43 H :    0.076045
  44 H :    0.084897
  45 C :   -0.152683
  46 C :   -0.140581
  47 C :   -0.227480
  48 C :   -0.117980
  49 C :   -0.214795
  50 H :    0.080248
  51 H :    0.063832
  52 H :    0.094606
  53 H :    0.080757
  54 H :    0.090735
  55 H :    0.099028
  56 H :    0.085029
  57 H :    0.081350
  58 H :    0.091069
  59 H :    0.093713
  60 C :   -0.159796
  61 C :   -0.174485
  62 C :   -0.154858
  63 C :   -0.162215
  64 C :   -0.135213
  65 H :    0.081898
  66 H :    0.093426
  67 H :    0.093016
  68 H :    0.088196
  69 H :    0.053033
  70 H :    0.084509
  71 H :    0.074189
  72 H :    0.044177
  73 H :    0.090761
  74 H :    0.076811
  75 C :   -0.206824
  76 C :   -0.177605
  77 C :   -0.192808
  78 C :   -0.179909
  79 C :   -0.146609
  80 H :    0.089694
  81 H :    0.092702
  82 H :    0.093093
  83 H :    0.101208
  84 H :    0.077606
  85 H :    0.089248
  86 H :    0.089035
  87 H :    0.089836
  88 H :    0.085618
  89 H :    0.096094
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.239305
   1 C :   -0.244341
   2 C :   -0.241003
   3 C :   -0.260835
   4 C :   -0.252546
   5 H :    0.127766
   6 H :    0.119569
   7 H :    0.120681
   8 H :    0.116002
   9 H :    0.124263
  10 H :    0.124534
  11 H :    0.125685
  12 H :    0.126485
  13 H :    0.128181
  14 H :    0.124288
  15 C :   -0.255391
  16 C :   -0.253964
  17 C :   -0.225746
  18 C :   -0.253778
  19 C :   -0.235504
  20 H :    0.120727
  21 H :    0.124634
  22 H :    0.120015
  23 H :    0.123126
  24 H :    0.112114
  25 H :    0.125606
  26 H :    0.124116
  27 H :    0.116743
  28 H :    0.119343
  29 H :    0.122963
  30 C :   -0.238804
  31 C :   -0.252131
  32 C :   -0.262079
  33 C :   -0.255532
  34 C :   -0.240339
  35 H :    0.118300
  36 H :    0.121287
  37 H :    0.116950
  38 H :    0.123701
  39 H :    0.128669
  40 H :    0.134361
  41 H :    0.133144
  42 H :    0.132286
  43 H :    0.120736
  44 H :    0.121537
  45 C :   -0.276875
  46 C :   -0.240220
  47 C :   -0.228275
  48 C :   -0.225197
  49 C :   -0.246214
  50 H :    0.124555
  51 H :    0.115635
  52 H :    0.118683
  53 H :    0.124761
  54 H :    0.119095
  55 H :    0.116669
  56 H :    0.116043
  57 H :    0.126520
  58 H :    0.127641
  59 H :    0.129408
  60 C :   -0.234559
  61 C :   -0.233835
  62 C :   -0.250504
  63 C :   -0.241188
  64 C :   -0.264527
  65 H :    0.135010
  66 H :    0.111566
  67 H :    0.127665
  68 H :    0.120799
  69 H :    0.120729
  70 H :    0.113592
  71 H :    0.114426
  72 H :    0.133866
  73 H :    0.127527
  74 H :    0.130990
  75 C :   -0.239814
  76 C :   -0.235277
  77 C :   -0.243635
  78 C :   -0.246703
  79 C :   -0.234655
  80 H :    0.115848
  81 H :    0.117863
  82 H :    0.122821
  83 H :    0.119984
  84 H :    0.124085
  85 H :    0.118026
  86 H :    0.121905
  87 H :    0.110528
  88 H :    0.125670
  89 H :    0.123051

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.756240  s :     2.756240
      pz      :     1.006364  p :     3.004716
      px      :     1.009407
      py      :     0.988946
      dz2     :     0.073119  d :     0.429514
      dxz     :     0.073849
      dyz     :     0.110800
      dx2y2   :     0.113418
      dxy     :     0.058328
      f0      :     0.008031  f :     0.048835
      f+1     :     0.006180
      f-1     :     0.006390
      f+2     :     0.007820
      f-2     :     0.007022
      f+3     :     0.007559
      f-3     :     0.005834
  1 C s       :     2.760916  s :     2.760916
      pz      :     0.990455  p :     3.003160
      px      :     1.017039
      py      :     0.995666
      dz2     :     0.074718  d :     0.433958
      dxz     :     0.109097
      dyz     :     0.094282
      dx2y2   :     0.064401
      dxy     :     0.091460
      f0      :     0.006179  f :     0.046307
      f+1     :     0.006518
      f-1     :     0.007400
      f+2     :     0.008870
      f-2     :     0.005978
      f+3     :     0.004357
      f-3     :     0.007006
  2 C s       :     2.753963  s :     2.753963
      pz      :     0.997546  p :     3.003587
      px      :     1.001525
      py      :     1.004515
      dz2     :     0.082154  d :     0.433626
      dxz     :     0.096640
      dyz     :     0.101181
      dx2y2   :     0.048686
      dxy     :     0.104965
      f0      :     0.008911  f :     0.049826
      f+1     :     0.004057
      f-1     :     0.008354
      f+2     :     0.009748
      f-2     :     0.007578
      f+3     :     0.004152
      f-3     :     0.007027
  3 C s       :     2.761470  s :     2.761470
      pz      :     0.990880  p :     2.990445
      px      :     0.993147
      py      :     1.006418
      dz2     :     0.120467  d :     0.456994
      dxz     :     0.037030
      dyz     :     0.090589
      dx2y2   :     0.113232
      dxy     :     0.095676
      f0      :     0.005942  f :     0.051926
      f+1     :     0.004623
      f-1     :     0.008124
      f+2     :     0.006579
      f-2     :     0.010013
      f+3     :     0.007122
      f-3     :     0.009522
  4 C s       :     2.760257  s :     2.760257
      pz      :     0.991504  p :     2.986725
      px      :     1.000408
      py      :     0.994813
      dz2     :     0.090880  d :     0.453811
      dxz     :     0.098567
      dyz     :     0.081001
      dx2y2   :     0.072514
      dxy     :     0.110848
      f0      :     0.006245  f :     0.051754
      f+1     :     0.007900
      f-1     :     0.008124
      f+2     :     0.007055
      f-2     :     0.007177
      f+3     :     0.007262
      f-3     :     0.007992
  5 H s       :     0.808563  s :     0.808563
      pz      :     0.021959  p :     0.063670
      px      :     0.014124
      py      :     0.027587
  6 H s       :     0.810039  s :     0.810039
      pz      :     0.019591  p :     0.070392
      px      :     0.035475
      py      :     0.015325
  7 H s       :     0.814350  s :     0.814350
      pz      :     0.017783  p :     0.064969
      px      :     0.025711
      py      :     0.021475
  8 H s       :     0.813319  s :     0.813319
      pz      :     0.030022  p :     0.070679
      px      :     0.025321
      py      :     0.015336
  9 H s       :     0.801498  s :     0.801498
      pz      :     0.024404  p :     0.074239
      px      :     0.029506
      py      :     0.020328
 10 H s       :     0.811216  s :     0.811216
      pz      :     0.016580  p :     0.064250
      px      :     0.025463
      py      :     0.022207
 11 H s       :     0.813452  s :     0.813452
      pz      :     0.033809  p :     0.060863
      px      :     0.013041
      py      :     0.014013
 12 H s       :     0.813339  s :     0.813339
      pz      :     0.013043  p :     0.060175
      px      :     0.032758
      py      :     0.014375
 13 H s       :     0.811806  s :     0.811806
      pz      :     0.027203  p :     0.060013
      px      :     0.018922
      py      :     0.013888
 14 H s       :     0.811176  s :     0.811176
      pz      :     0.014945  p :     0.064536
      px      :     0.023496
      py      :     0.026095
 15 C s       :     2.766839  s :     2.766839
      pz      :     1.002839  p :     3.003938
      px      :     1.006360
      py      :     0.994739
      dz2     :     0.103431  d :     0.435197
      dxz     :     0.087469
      dyz     :     0.037822
      dx2y2   :     0.115412
      dxy     :     0.091063
      f0      :     0.007170  f :     0.049416
      f+1     :     0.005261
      f-1     :     0.003266
      f+2     :     0.006377
      f-2     :     0.009284
      f+3     :     0.009839
      f-3     :     0.008219
 16 C s       :     2.766484  s :     2.766484
      pz      :     0.995682  p :     3.001942
      px      :     1.013059
      py      :     0.993202
      dz2     :     0.065767  d :     0.437049
      dxz     :     0.104770
      dyz     :     0.075832
      dx2y2   :     0.085601
      dxy     :     0.105078
      f0      :     0.004878  f :     0.048489
      f+1     :     0.008045
      f-1     :     0.005820
      f+2     :     0.004353
      f-2     :     0.007795
      f+3     :     0.010782
      f-3     :     0.006816
 17 C s       :     2.780935  s :     2.780935
      pz      :     1.010197  p :     3.006365
      px      :     1.005358
      py      :     0.990811
      dz2     :     0.055814  d :     0.396444
      dxz     :     0.101581
      dyz     :     0.066152
      dx2y2   :     0.097365
      dxy     :     0.075531
      f0      :     0.004354  f :     0.042001
      f+1     :     0.007278
      f-1     :     0.004086
      f+2     :     0.007704
      f-2     :     0.003651
      f+3     :     0.006554
      f-3     :     0.008374
 18 C s       :     2.768026  s :     2.768026
      pz      :     1.008915  p :     3.017020
      px      :     1.000650
      py      :     1.007455
      dz2     :     0.103265  d :     0.421757
      dxz     :     0.072047
      dyz     :     0.047819
      dx2y2   :     0.096577
      dxy     :     0.102049
      f0      :     0.005323  f :     0.046974
      f+1     :     0.005256
      f-1     :     0.005902
      f+2     :     0.008844
      f-2     :     0.005530
      f+3     :     0.007987
      f-3     :     0.008132
 19 C s       :     2.793868  s :     2.793868
      pz      :     1.016493  p :     2.997487
      px      :     0.977866
      py      :     1.003128
      dz2     :     0.055002  d :     0.402798
      dxz     :     0.098172
      dyz     :     0.080728
      dx2y2   :     0.068306
      dxy     :     0.100590
      f0      :     0.005227  f :     0.041351
      f+1     :     0.005011
      f-1     :     0.006659
      f+2     :     0.004926
      f-2     :     0.006536
      f+3     :     0.005825
      f-3     :     0.007168
 20 H s       :     0.812653  s :     0.812653
      pz      :     0.036959  p :     0.066621
      px      :     0.015026
      py      :     0.014636
 21 H s       :     0.814643  s :     0.814643
      pz      :     0.014149  p :     0.060723
      px      :     0.013151
      py      :     0.033423
 22 H s       :     0.814574  s :     0.814574
      pz      :     0.018758  p :     0.065410
      px      :     0.022944
      py      :     0.023709
 23 H s       :     0.812828  s :     0.812828
      pz      :     0.030490  p :     0.064046
      px      :     0.018996
      py      :     0.014561
 24 H s       :     0.816366  s :     0.816366
      pz      :     0.032025  p :     0.071520
      px      :     0.023669
      py      :     0.015825
 25 H s       :     0.810806  s :     0.810806
      pz      :     0.018710  p :     0.063588
      px      :     0.014628
      py      :     0.030250
 26 H s       :     0.811142  s :     0.811142
      pz      :     0.034492  p :     0.064742
      px      :     0.014702
      py      :     0.015549
 27 H s       :     0.815176  s :     0.815176
      pz      :     0.016030  p :     0.068081
      px      :     0.018864
      py      :     0.033187
 28 H s       :     0.819187  s :     0.819187
      pz      :     0.018437  p :     0.061470
      px      :     0.024187
      py      :     0.018846
 29 H s       :     0.813254  s :     0.813254
      pz      :     0.024741  p :     0.063783
      px      :     0.021306
      py      :     0.017736
 30 C s       :     2.756751  s :     2.756751
      pz      :     0.996358  p :     3.001672
      px      :     1.000078
      py      :     1.005235
      dz2     :     0.074305  d :     0.430919
      dxz     :     0.085846
      dyz     :     0.112126
      dx2y2   :     0.101940
      dxy     :     0.056701
      f0      :     0.008386  f :     0.049463
      f+1     :     0.005209
      f-1     :     0.008488
      f+2     :     0.007550
      f-2     :     0.006789
      f+3     :     0.007779
      f-3     :     0.005261
 31 C s       :     2.751328  s :     2.751328
      pz      :     0.991182  p :     2.998265
      px      :     0.998460
      py      :     1.008623
      dz2     :     0.122676  d :     0.451780
      dxz     :     0.048113
      dyz     :     0.071012
      dx2y2   :     0.104883
      dxy     :     0.105095
      f0      :     0.005518  f :     0.050757
      f+1     :     0.006032
      f-1     :     0.006848
      f+2     :     0.008285
      f-2     :     0.008138
      f+3     :     0.007351
      f-3     :     0.008587
 32 C s       :     2.761435  s :     2.761435
      pz      :     1.004393  p :     2.995915
      px      :     0.999228
      py      :     0.992295
      dz2     :     0.097916  d :     0.454856
      dxz     :     0.122186
      dyz     :     0.073910
      dx2y2   :     0.108781
      dxy     :     0.052063
      f0      :     0.007497  f :     0.049872
      f+1     :     0.007144
      f-1     :     0.008881
      f+2     :     0.007987
      f-2     :     0.006937
      f+3     :     0.006694
      f-3     :     0.004732
 33 C s       :     2.766874  s :     2.766874
      pz      :     1.000123  p :     3.000832
      px      :     0.994344
      py      :     1.006366
      dz2     :     0.093339  d :     0.438047
      dxz     :     0.072962
      dyz     :     0.110094
      dx2y2   :     0.098031
      dxy     :     0.063622
      f0      :     0.008960  f :     0.049778
      f+1     :     0.008078
      f-1     :     0.007295
      f+2     :     0.004949
      f-2     :     0.007382
      f+3     :     0.007434
      f-3     :     0.005679
 34 C s       :     2.767913  s :     2.767913
      pz      :     0.993971  p :     2.987378
      px      :     1.001058
      py      :     0.992348
      dz2     :     0.086516  d :     0.437485
      dxz     :     0.080213
      dyz     :     0.086055
      dx2y2   :     0.071280
      dxy     :     0.113422
      f0      :     0.005380  f :     0.047565
      f+1     :     0.007248
      f-1     :     0.006796
      f+2     :     0.007832
      f-2     :     0.006116
      f+3     :     0.005707
      f-3     :     0.008485
 35 H s       :     0.814250  s :     0.814250
      pz      :     0.024840  p :     0.067451
      px      :     0.014944
      py      :     0.027667
 36 H s       :     0.810617  s :     0.810617
      pz      :     0.020365  p :     0.068097
      px      :     0.032869
      py      :     0.014862
 37 H s       :     0.812805  s :     0.812805
      pz      :     0.016388  p :     0.070245
      px      :     0.034198
      py      :     0.019659
 38 H s       :     0.812067  s :     0.812067
      pz      :     0.035283  p :     0.064233
      px      :     0.014801
      py      :     0.014149
 39 H s       :     0.808265  s :     0.808265
      pz      :     0.012881  p :     0.063066
      px      :     0.015773
      py      :     0.034412
 40 H s       :     0.804406  s :     0.804406
      pz      :     0.020413  p :     0.061233
      px      :     0.026951
      py      :     0.013869
 41 H s       :     0.809274  s :     0.809274
      pz      :     0.024664  p :     0.057582
      px      :     0.016184
      py      :     0.016734
 42 H s       :     0.805134  s :     0.805134
      pz      :     0.013072  p :     0.062580
      px      :     0.035846
      py      :     0.013662
 43 H s       :     0.815751  s :     0.815751
      pz      :     0.028164  p :     0.063513
      px      :     0.020212
      py      :     0.015137
 44 H s       :     0.814965  s :     0.814965
      pz      :     0.014520  p :     0.063497
      px      :     0.025433
      py      :     0.023544
 45 C s       :     2.741075  s :     2.741075
      pz      :     1.001819  p :     3.001360
      px      :     0.998901
      py      :     1.000639
      dz2     :     0.071998  d :     0.480607
      dxz     :     0.121926
      dyz     :     0.093322
      dx2y2   :     0.120385
      dxy     :     0.072977
      f0      :     0.005492  f :     0.053833
      f+1     :     0.009634
      f-1     :     0.006624
      f+2     :     0.008304
      f-2     :     0.007136
      f+3     :     0.006906
      f-3     :     0.009736
 46 C s       :     2.750588  s :     2.750588
      pz      :     1.005314  p :     3.003214
      px      :     0.976787
      py      :     1.021113
      dz2     :     0.052977  d :     0.438230
      dxz     :     0.119051
      dyz     :     0.095649
      dx2y2   :     0.100569
      dxy     :     0.069985
      f0      :     0.005794  f :     0.048187
      f+1     :     0.005863
      f-1     :     0.007861
      f+2     :     0.007546
      f-2     :     0.007029
      f+3     :     0.008017
      f-3     :     0.006077
 47 C s       :     2.776847  s :     2.776847
      pz      :     0.998025  p :     2.996674
      px      :     0.983272
      py      :     1.015376
      dz2     :     0.082256  d :     0.411208
      dxz     :     0.088985
      dyz     :     0.082586
      dx2y2   :     0.096552
      dxy     :     0.060829
      f0      :     0.004910  f :     0.043546
      f+1     :     0.007828
      f-1     :     0.005515
      f+2     :     0.006478
      f-2     :     0.007417
      f+3     :     0.004071
      f-3     :     0.007327
 48 C s       :     2.767490  s :     2.767490
      pz      :     1.002044  p :     3.007461
      px      :     0.996629
      py      :     1.008788
      dz2     :     0.075386  d :     0.404688
      dxz     :     0.100720
      dyz     :     0.082085
      dx2y2   :     0.052842
      dxy     :     0.093654
      f0      :     0.008800  f :     0.045558
      f+1     :     0.007319
      f-1     :     0.003450
      f+2     :     0.008753
      f-2     :     0.006806
      f+3     :     0.005100
      f-3     :     0.005329
 49 C s       :     2.768889  s :     2.768889
      pz      :     0.985979  p :     2.982430
      px      :     1.002467
      py      :     0.993983
      dz2     :     0.084961  d :     0.446080
      dxz     :     0.096333
      dyz     :     0.090661
      dx2y2   :     0.084052
      dxy     :     0.090073
      f0      :     0.005353  f :     0.048815
      f+1     :     0.009119
      f-1     :     0.006135
      f+2     :     0.008118
      f-2     :     0.005929
      f+3     :     0.008377
      f-3     :     0.005785
 50 H s       :     0.809610  s :     0.809610
      pz      :     0.027982  p :     0.065835
      px      :     0.023100
      py      :     0.014753
 51 H s       :     0.817287  s :     0.817287
      pz      :     0.019407  p :     0.067078
      px      :     0.015359
      py      :     0.032312
 52 H s       :     0.812540  s :     0.812540
      pz      :     0.023462  p :     0.068777
      px      :     0.029363
      py      :     0.015952
 53 H s       :     0.803774  s :     0.803774
      pz      :     0.025615  p :     0.071465
      px      :     0.017651
      py      :     0.028198
 54 H s       :     0.815238  s :     0.815238
      pz      :     0.030670  p :     0.065667
      px      :     0.014173
      py      :     0.020824
 55 H s       :     0.818277  s :     0.818277
      pz      :     0.016065  p :     0.065054
      px      :     0.013522
      py      :     0.035467
 56 H s       :     0.810464  s :     0.810464
      pz      :     0.020325  p :     0.073493
      px      :     0.029430
      py      :     0.023738
 57 H s       :     0.808387  s :     0.808387
      pz      :     0.017834  p :     0.065093
      px      :     0.016602
      py      :     0.030656
 58 H s       :     0.813647  s :     0.813647
      pz      :     0.013059  p :     0.058712
      px      :     0.015595
      py      :     0.030058
 59 H s       :     0.810698  s :     0.810698
      pz      :     0.028291  p :     0.059895
      px      :     0.012716
      py      :     0.018888
 60 C s       :     2.764478  s :     2.764478
      pz      :     0.996360  p :     2.993026
      px      :     0.978557
      py      :     1.018108
      dz2     :     0.053062  d :     0.429683
      dxz     :     0.083367
      dyz     :     0.111432
      dx2y2   :     0.093442
      dxy     :     0.088380
      f0      :     0.004412  f :     0.047373
      f+1     :     0.005622
      f-1     :     0.007488
      f+2     :     0.008476
      f-2     :     0.004716
      f+3     :     0.009876
      f-3     :     0.006783
 61 C s       :     2.784411  s :     2.784411
      pz      :     1.001114  p :     2.993130
      px      :     0.988037
      py      :     1.003979
      dz2     :     0.050005  d :     0.411898
      dxz     :     0.085791
      dyz     :     0.103544
      dx2y2   :     0.095735
      dxy     :     0.076823
      f0      :     0.004864  f :     0.044396
      f+1     :     0.004988
      f-1     :     0.007540
      f+2     :     0.006174
      f-2     :     0.005500
      f+3     :     0.006926
      f-3     :     0.008403
 62 C s       :     2.768795  s :     2.768795
      pz      :     1.009553  p :     3.010670
      px      :     0.999223
      py      :     1.001894
      dz2     :     0.111171  d :     0.424333
      dxz     :     0.035631
      dyz     :     0.083056
      dx2y2   :     0.103116
      dxy     :     0.091359
      f0      :     0.005354  f :     0.046706
      f+1     :     0.003051
      f-1     :     0.006688
      f+2     :     0.007670
      f-2     :     0.009313
      f+3     :     0.007160
      f-3     :     0.007469
 63 C s       :     2.775291  s :     2.775291
      pz      :     1.000883  p :     2.989975
      px      :     1.003567
      py      :     0.985525
      dz2     :     0.075983  d :     0.429896
      dxz     :     0.095247
      dyz     :     0.094573
      dx2y2   :     0.065936
      dxy     :     0.098157
      f0      :     0.007500  f :     0.046026
      f+1     :     0.005699
      f-1     :     0.006824
      f+2     :     0.006730
      f-2     :     0.006661
      f+3     :     0.007555
      f-3     :     0.005056
 64 C s       :     2.752284  s :     2.752284
      pz      :     0.992378  p :     3.000454
      px      :     0.997792
      py      :     1.010284
      dz2     :     0.110222  d :     0.459177
      dxz     :     0.059313
      dyz     :     0.096713
      dx2y2   :     0.090816
      dxy     :     0.102113
      f0      :     0.006541  f :     0.052612
      f+1     :     0.006990
      f-1     :     0.007415
      f+2     :     0.009821
      f-2     :     0.006180
      f+3     :     0.008064
      f-3     :     0.007601
 65 H s       :     0.804791  s :     0.804791
      pz      :     0.021996  p :     0.060199
      px      :     0.024459
      py      :     0.013744
 66 H s       :     0.815603  s :     0.815603
      pz      :     0.033233  p :     0.072831
      px      :     0.016685
      py      :     0.022912
 67 H s       :     0.811759  s :     0.811759
      pz      :     0.017947  p :     0.060576
      px      :     0.028452
      py      :     0.014177
 68 H s       :     0.814660  s :     0.814660
      pz      :     0.026192  p :     0.064541
      px      :     0.013924
      py      :     0.024426
 69 H s       :     0.814124  s :     0.814124
      pz      :     0.016019  p :     0.065146
      px      :     0.033531
      py      :     0.015596
 70 H s       :     0.817884  s :     0.817884
      pz      :     0.037584  p :     0.068524
      px      :     0.015831
      py      :     0.015110
 71 H s       :     0.816537  s :     0.816537
      pz      :     0.018677  p :     0.069037
      px      :     0.021349
      py      :     0.029011
 72 H s       :     0.808440  s :     0.808440
      pz      :     0.022279  p :     0.057693
      px      :     0.019270
      py      :     0.016144
 73 H s       :     0.810897  s :     0.810897
      pz      :     0.031181  p :     0.061576
      px      :     0.016575
      py      :     0.013820
 74 H s       :     0.802952  s :     0.802952
      pz      :     0.015078  p :     0.066059
      px      :     0.033040
      py      :     0.017941
 75 C s       :     2.797114  s :     2.797114
      pz      :     0.983690  p :     3.008468
      px      :     0.993751
      py      :     1.031027
      dz2     :     0.106777  d :     0.395180
      dxz     :     0.077133
      dyz     :     0.072002
      dx2y2   :     0.093255
      dxy     :     0.046013
      f0      :     0.005965  f :     0.039053
      f+1     :     0.008015
      f-1     :     0.005776
      f+2     :     0.006197
      f-2     :     0.005352
      f+3     :     0.002840
      f-3     :     0.004907
 76 C s       :     2.798364  s :     2.798364
      pz      :     0.996583  p :     3.009965
      px      :     0.994867
      py      :     1.018516
      dz2     :     0.075272  d :     0.385656
      dxz     :     0.086058
      dyz     :     0.073016
      dx2y2   :     0.081818
      dxy     :     0.069493
      f0      :     0.004527  f :     0.041291
      f+1     :     0.008499
      f-1     :     0.005041
      f+2     :     0.006644
      f-2     :     0.006110
      f+3     :     0.005675
      f-3     :     0.004794
 77 C s       :     2.798312  s :     2.798312
      pz      :     0.990354  p :     2.993720
      px      :     0.983831
      py      :     1.019535
      dz2     :     0.100650  d :     0.409831
      dxz     :     0.105837
      dyz     :     0.062215
      dx2y2   :     0.060837
      dxy     :     0.080293
      f0      :     0.006455  f :     0.041772
      f+1     :     0.008221
      f-1     :     0.006415
      f+2     :     0.004971
      f-2     :     0.006591
      f+3     :     0.004527
      f-3     :     0.004592
 78 C s       :     2.771994  s :     2.771994
      pz      :     0.992975  p :     3.014633
      px      :     1.000110
      py      :     1.021549
      dz2     :     0.096593  d :     0.414883
      dxz     :     0.089364
      dyz     :     0.074044
      dx2y2   :     0.062082
      dxy     :     0.092800
      f0      :     0.007903  f :     0.045193
      f+1     :     0.008670
      f-1     :     0.006106
      f+2     :     0.006359
      f-2     :     0.004575
      f+3     :     0.006689
      f-3     :     0.004891
 79 C s       :     2.790946  s :     2.790946
      pz      :     0.979686  p :     2.999111
      px      :     1.002829
      py      :     1.016597
      dz2     :     0.065694  d :     0.402161
      dxz     :     0.098245
      dyz     :     0.091887
      dx2y2   :     0.078248
      dxy     :     0.068087
      f0      :     0.008801  f :     0.042437
      f+1     :     0.007211
      f-1     :     0.003270
      f+2     :     0.007369
      f-2     :     0.004020
      f+3     :     0.004819
      f-3     :     0.006946
 80 H s       :     0.819197  s :     0.819197
      pz      :     0.013087  p :     0.064955
      px      :     0.034530
      py      :     0.017338
 81 H s       :     0.816484  s :     0.816484
      pz      :     0.015193  p :     0.065652
      px      :     0.015684
      py      :     0.034776
 82 H s       :     0.813299  s :     0.813299
      pz      :     0.029149  p :     0.063880
      px      :     0.014907
      py      :     0.019824
 83 H s       :     0.817919  s :     0.817919
      pz      :     0.013724  p :     0.062097
      px      :     0.014642
      py      :     0.033730
 84 H s       :     0.820160  s :     0.820160
      pz      :     0.014430  p :     0.055755
      px      :     0.022597
      py      :     0.018728
 85 H s       :     0.816754  s :     0.816754
      pz      :     0.013840  p :     0.065219
      px      :     0.017099
      py      :     0.034280
 86 H s       :     0.815165  s :     0.815165
      pz      :     0.013208  p :     0.062929
      px      :     0.019321
      py      :     0.030400
 87 H s       :     0.815318  s :     0.815318
      pz      :     0.028198  p :     0.074153
      px      :     0.020093
      py      :     0.025862
 88 H s       :     0.811025  s :     0.811025
      pz      :     0.019480  p :     0.063304
      px      :     0.014359
      py      :     0.029465
 89 H s       :     0.813790  s :     0.813790
      pz      :     0.018408  p :     0.063159
      px      :     0.016281
      py      :     0.028470


                      *****************************
                      * 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      6.1659     6.0000    -0.1659     4.0377     3.7254     0.3122
  1 C      6.1874     6.0000    -0.1874     3.9993     3.6755     0.3239
  2 C      6.1366     6.0000    -0.1366     4.0103     3.6975     0.3127
  3 C      6.1547     6.0000    -0.1547     4.0170     3.6974     0.3196
  4 C      6.1733     6.0000    -0.1733     3.9907     3.6737     0.3170
  5 H      0.9131     1.0000     0.0869     0.9897     0.9380     0.0517
  6 H      0.9091     1.0000     0.0909     0.9871     0.9379     0.0492
  7 H      0.9171     1.0000     0.0829     0.9851     0.9330     0.0522
  8 H      0.9154     1.0000     0.0846     0.9840     0.9323     0.0517
  9 H      0.9255     1.0000     0.0745     0.9944     0.9455     0.0489
 10 H      0.9040     1.0000     0.0960     0.9873     0.9368     0.0505
 11 H      0.9107     1.0000     0.0893     0.9833     0.9316     0.0517
 12 H      0.9467     1.0000     0.0533     0.9990     0.9430     0.0559
 13 H      0.9206     1.0000     0.0794     0.9833     0.9299     0.0534
 14 H      0.9169     1.0000     0.0831     0.9829     0.9315     0.0515
 15 C      6.1572     6.0000    -0.1572     4.0366     3.7169     0.3197
 16 C      6.1698     6.0000    -0.1698     3.9698     3.6477     0.3221
 17 C      6.1822     6.0000    -0.1822     3.9884     3.6587     0.3297
 18 C      6.1931     6.0000    -0.1931     4.0178     3.6967     0.3211
 19 C      6.1869     6.0000    -0.1869     3.9882     3.6531     0.3351
 20 H      0.9122     1.0000     0.0878     0.9850     0.9348     0.0501
 21 H      0.9150     1.0000     0.0850     0.9817     0.9280     0.0537
 22 H      0.9239     1.0000     0.0761     0.9838     0.9303     0.0535
 23 H      0.9060     1.0000     0.0940     0.9793     0.9273     0.0520
 24 H      0.9209     1.0000     0.0791     0.9960     0.9431     0.0529
 25 H      0.9172     1.0000     0.0828     0.9836     0.9298     0.0538
 26 H      0.9143     1.0000     0.0857     0.9812     0.9285     0.0527
 27 H      0.8973     1.0000     0.1027     0.9795     0.9304     0.0491
 28 H      0.8971     1.0000     0.1029     0.9793     0.9260     0.0534
 29 H      0.9068     1.0000     0.0932     0.9783     0.9250     0.0534
 30 C      6.1126     6.0000    -0.1126     3.9825     3.6662     0.3163
 31 C      6.1808     6.0000    -0.1808     4.0203     3.7053     0.3150
 32 C      6.1926     6.0000    -0.1926     4.0066     3.6825     0.3241
 33 C      6.1875     6.0000    -0.1875     3.9993     3.6771     0.3222
 34 C      6.1573     6.0000    -0.1573     4.0416     3.7163     0.3252
 35 H      0.9044     1.0000     0.0956     0.9872     0.9375     0.0498
 36 H      0.9638     1.0000     0.0362     1.0197     0.9653     0.0544
 37 H      0.9247     1.0000     0.0753     0.9834     0.9308     0.0525
 38 H      0.9123     1.0000     0.0877     0.9847     0.9334     0.0514
 39 H      0.9057     1.0000     0.0943     0.9849     0.9319     0.0530
 40 H      0.9123     1.0000     0.0877     0.9865     0.9335     0.0530
 41 H      0.8923     1.0000     0.1077     0.9772     0.9244     0.0528
 42 H      0.9186     1.0000     0.0814     0.9900     0.9369     0.0531
 43 H      0.9240     1.0000     0.0760     0.9884     0.9348     0.0535
 44 H      0.9151     1.0000     0.0849     0.9869     0.9347     0.0521
 45 C      6.1527     6.0000    -0.1527     3.9903     3.6779     0.3124
 46 C      6.1406     6.0000    -0.1406     4.0117     3.6959     0.3159
 47 C      6.2275     6.0000    -0.2275     4.0367     3.7056     0.3311
 48 C      6.1180     6.0000    -0.1180     3.9814     3.6665     0.3149
 49 C      6.2148     6.0000    -0.2148     4.0664     3.7378     0.3286
 50 H      0.9198     1.0000     0.0802     0.9892     0.9381     0.0511
 51 H      0.9362     1.0000     0.0638     0.9820     0.9284     0.0536
 52 H      0.9054     1.0000     0.0946     0.9873     0.9374     0.0499
 53 H      0.9192     1.0000     0.0808     0.9863     0.9365     0.0498
 54 H      0.9093     1.0000     0.0907     0.9829     0.9301     0.0527
 55 H      0.9010     1.0000     0.0990     0.9792     0.9285     0.0507
 56 H      0.9150     1.0000     0.0850     0.9870     0.9355     0.0515
 57 H      0.9187     1.0000     0.0813     0.9900     0.9383     0.0517
 58 H      0.9089     1.0000     0.0911     0.9815     0.9274     0.0541
 59 H      0.9063     1.0000     0.0937     0.9803     0.9280     0.0523
 60 C      6.1598     6.0000    -0.1598     4.0360     3.7224     0.3136
 61 C      6.1745     6.0000    -0.1745     4.0065     3.6828     0.3238
 62 C      6.1549     6.0000    -0.1549     3.9940     3.6722     0.3219
 63 C      6.1622     6.0000    -0.1622     3.9816     3.6530     0.3286
 64 C      6.1352     6.0000    -0.1352     4.0250     3.7147     0.3103
 65 H      0.9181     1.0000     0.0819     0.9838     0.9303     0.0535
 66 H      0.9066     1.0000     0.0934     0.9933     0.9456     0.0477
 67 H      0.9070     1.0000     0.0930     0.9795     0.9262     0.0534
 68 H      0.9118     1.0000     0.0882     0.9890     0.9374     0.0516
 69 H      0.9470     1.0000     0.0530     1.0037     0.9494     0.0543
 70 H      0.9155     1.0000     0.0845     0.9861     0.9339     0.0522
 71 H      0.9258     1.0000     0.0742     0.9838     0.9315     0.0523
 72 H      0.9558     1.0000     0.0442     1.0131     0.9551     0.0580
 73 H      0.9092     1.0000     0.0908     0.9812     0.9301     0.0511
 74 H      0.9232     1.0000     0.0768     0.9866     0.9349     0.0516
 75 C      6.2068     6.0000    -0.2068     4.0043     3.6722     0.3321
 76 C      6.1776     6.0000    -0.1776     3.9957     3.6672     0.3285
 77 C      6.1928     6.0000    -0.1928     3.9649     3.6309     0.3341
 78 C      6.1799     6.0000    -0.1799     4.0093     3.6907     0.3185
 79 C      6.1466     6.0000    -0.1466     3.9901     3.6666     0.3235
 80 H      0.9103     1.0000     0.0897     0.9851     0.9323     0.0528
 81 H      0.9073     1.0000     0.0927     0.9833     0.9300     0.0533
 82 H      0.9069     1.0000     0.0931     0.9889     0.9365     0.0524
 83 H      0.8988     1.0000     0.1012     0.9816     0.9302     0.0514
 84 H      0.9224     1.0000     0.0776     0.9853     0.9279     0.0575
 85 H      0.9108     1.0000     0.0892     0.9838     0.9308     0.0530
 86 H      0.9110     1.0000     0.0890     0.9827     0.9307     0.0520
 87 H      0.9102     1.0000     0.0898     0.9883     0.9397     0.0486
 88 H      0.9144     1.0000     0.0856     0.9877     0.9347     0.0530
 89 H      0.9039     1.0000     0.0961     0.9835     0.9321     0.0514

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9150 B(  0-C ,  4-C ) :   0.9163 B(  0-C ,  5-H ) :   0.9497 
B(  0-C ,  6-H ) :   0.9592 B(  1-C ,  2-C ) :   0.9024 B(  1-C ,  7-H ) :   0.9496 
B(  1-C ,  8-H ) :   0.9519 B(  2-C ,  3-C ) :   0.9215 B(  2-C ,  9-H ) :   0.9571 
B(  2-C , 10-H ) :   0.9381 B(  3-C ,  4-C ) :   0.9020 B(  3-C , 11-H ) :   0.9511 
B(  3-C , 12-H ) :   0.9574 B(  4-C , 13-H ) :   0.9512 B(  4-C , 14-H ) :   0.9544 
B( 15-C , 16-C ) :   0.9192 B( 15-C , 19-C ) :   0.9065 B( 15-C , 20-H ) :   0.9576 
B( 15-C , 21-H ) :   0.9539 B( 16-C , 17-C ) :   0.8725 B( 16-C , 22-H ) :   0.9577 
B( 16-C , 23-H ) :   0.9524 B( 17-C , 18-C ) :   0.9185 B( 17-C , 24-H ) :   0.9520 
B( 17-C , 25-H ) :   0.9502 B( 18-C , 19-C ) :   0.9018 B( 18-C , 26-H ) :   0.9540 
B( 18-C , 27-H ) :   0.9491 B( 19-C , 28-H ) :   0.9477 B( 19-C , 29-H ) :   0.9536 
B( 30-C , 31-C ) :   0.9028 B( 30-C , 34-C ) :   0.9014 B( 30-C , 35-H ) :   0.9465 
B( 30-C , 36-H ) :   0.9702 B( 31-C , 32-C ) :   0.9051 B( 31-C , 37-H ) :   0.9659 
B( 31-C , 38-H ) :   0.9541 B( 32-C , 33-C ) :   0.9161 B( 32-C , 39-H ) :   0.9474 
B( 32-C , 40-H ) :   0.9528 B( 33-C , 34-C ) :   0.9086 B( 33-C , 41-H ) :   0.9394 
B( 33-C , 42-H ) :   0.9455 B( 34-C , 43-H ) :   0.9689 B( 34-C , 44-H ) :   0.9534 
B( 45-C , 46-C ) :   0.9158 B( 45-C , 49-C ) :   0.9187 B( 45-C , 50-H ) :   0.9548 
B( 45-C , 51-H ) :   0.9528 B( 46-C , 47-C ) :   0.9051 B( 46-C , 52-H ) :   0.9462 
B( 46-C , 53-H ) :   0.9519 B( 47-C , 48-C ) :   0.9061 B( 47-C , 54-H ) :   0.9555 
B( 47-C , 55-H ) :   0.9478 B( 48-C , 49-C ) :   0.9148 B( 48-C , 56-H ) :   0.9466 
B( 48-C , 57-H ) :   0.9547 B( 49-C , 58-H ) :   0.9489 B( 49-C , 59-H ) :   0.9481 
B( 60-C , 61-C ) :   0.9053 B( 60-C , 64-C ) :   0.9373 B( 60-C , 65-H ) :   0.9484 
B( 60-C , 66-H ) :   0.9548 B( 61-C , 62-C ) :   0.9018 B( 61-C , 67-H ) :   0.9505 
B( 61-C , 68-H ) :   0.9524 B( 62-C , 63-C ) :   0.8881 B( 62-C , 69-H ) :   0.9652 
B( 62-C , 70-H ) :   0.9517 B( 63-C , 64-C ) :   0.9072 B( 63-C , 71-H ) :   0.9534 
B( 63-C , 72-H ) :   0.9525 B( 64-C , 73-H ) :   0.9474 B( 64-C , 74-H ) :   0.9461 
B( 75-C , 76-C ) :   0.9051 B( 75-C , 79-C ) :   0.9026 B( 75-C , 80-H ) :   0.9515 
B( 75-C , 81-H ) :   0.9493 B( 76-C , 77-C ) :   0.8940 B( 76-C , 82-H ) :   0.9500 
B( 76-C , 83-H ) :   0.9444 B( 77-C , 78-C ) :   0.8940 B( 77-C , 84-H ) :   0.9514 
B( 77-C , 85-H ) :   0.9525 B( 78-C , 79-C ) :   0.9147 B( 78-C , 86-H ) :   0.9507 
B( 78-C , 87-H ) :   0.9556 B( 79-C , 88-H ) :   0.9465 B( 79-C , 89-H ) :   0.9439 



                *******************************************
                * 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 :   -0.210804
   1 C :   -0.247392
   2 C :   -0.186013
   3 C :   -0.210936
   4 C :   -0.218313
   5 H :    0.111224
   6 H :    0.114530
   7 H :    0.109497
   8 H :    0.112633
   9 H :    0.100757
  10 H :    0.118459
  11 H :    0.113446
  12 H :    0.083121
  13 H :    0.103952
  14 H :    0.107747
  15 C :   -0.212204
  16 C :   -0.222794
  17 C :   -0.232231
  18 C :   -0.243827
  19 C :   -0.236504
  20 H :    0.111667
  21 H :    0.111157
  22 H :    0.104996
  23 H :    0.117982
  24 H :    0.106459
  25 H :    0.110390
  26 H :    0.113918
  27 H :    0.126416
  28 H :    0.126605
  29 H :    0.115512
  30 C :   -0.178500
  31 C :   -0.221010
  32 C :   -0.247614
  33 C :   -0.238092
  34 C :   -0.209465
  35 H :    0.116397
  36 H :    0.073827
  37 H :    0.099842
  38 H :    0.112677
  39 H :    0.120285
  40 H :    0.118013
  41 H :    0.129489
  42 H :    0.107954
  43 H :    0.101566
  44 H :    0.109062
  45 C :   -0.210694
  46 C :   -0.190119
  47 C :   -0.266922
  48 C :   -0.162220
  49 C :   -0.252972
  50 H :    0.106178
  51 H :    0.093924
  52 H :    0.118382
  53 H :    0.104153
  54 H :    0.115705
  55 H :    0.118696
  56 H :    0.105343
  57 H :    0.102289
  58 H :    0.114403
  59 H :    0.113514
  60 C :   -0.205055
  61 C :   -0.220716
  62 C :   -0.217239
  63 C :   -0.221082
  64 C :   -0.188776
  65 H :    0.104480
  66 H :    0.116099
  67 H :    0.113996
  68 H :    0.112045
  69 H :    0.089155
  70 H :    0.108762
  71 H :    0.105911
  72 H :    0.079824
  73 H :    0.113163
  74 H :    0.104591
  75 C :   -0.252262
  76 C :   -0.224599
  77 C :   -0.235754
  78 C :   -0.230114
  79 C :   -0.197699
  80 H :    0.113739
  81 H :    0.116523
  82 H :    0.117634
  83 H :    0.120837
  84 H :    0.104694
  85 H :    0.112567
  86 H :    0.113571
  87 H :    0.115069
  88 H :    0.109648
  89 H :    0.117448
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.258542
   1 C :   -0.263742
   2 C :   -0.259948
   3 C :   -0.280764
   4 C :   -0.272401
   5 H :    0.138289
   6 H :    0.128195
   7 H :    0.131307
   8 H :    0.124776
   9 H :    0.132539
  10 H :    0.134104
  11 H :    0.136335
  12 H :    0.136543
  13 H :    0.139173
  14 H :    0.133836
  15 C :   -0.275266
  16 C :   -0.273688
  17 C :   -0.245111
  18 C :   -0.273570
  19 C :   -0.255244
  20 H :    0.129920
  21 H :    0.134643
  22 H :    0.130043
  23 H :    0.133263
  24 H :    0.120155
  25 H :    0.136167
  26 H :    0.134142
  27 H :    0.125437
  28 H :    0.129675
  29 H :    0.133675
  30 C :   -0.257774
  31 C :   -0.271421
  32 C :   -0.282312
  33 C :   -0.275587
  34 C :   -0.260088
  35 H :    0.127849
  36 H :    0.130682
  37 H :    0.125661
  38 H :    0.134221
  39 H :    0.139261
  40 H :    0.144740
  41 H :    0.143663
  42 H :    0.142295
  43 H :    0.130612
  44 H :    0.131446
  45 C :   -0.296641
  46 C :   -0.259023
  47 C :   -0.247472
  48 C :   -0.244594
  49 C :   -0.266287
  50 H :    0.135015
  51 H :    0.124566
  52 H :    0.127818
  53 H :    0.133755
  54 H :    0.128477
  55 H :    0.126614
  56 H :    0.123379
  57 H :    0.136652
  58 H :    0.138706
  59 H :    0.139443
  60 C :   -0.254025
  61 C :   -0.253148
  62 C :   -0.270352
  63 C :   -0.260787
  64 C :   -0.283793
  65 H :    0.145555
  66 H :    0.119771
  67 H :    0.138210
  68 H :    0.130576
  69 H :    0.130802
  70 H :    0.122387
  71 H :    0.123845
  72 H :    0.145404
  73 H :    0.137453
  74 H :    0.141182
  75 C :   -0.259418
  76 C :   -0.255009
  77 C :   -0.263634
  78 C :   -0.266355
  79 C :   -0.254056
  80 H :    0.126247
  81 H :    0.127028
  82 H :    0.132460
  83 H :    0.129323
  84 H :    0.135771
  85 H :    0.128132
  86 H :    0.131366
  87 H :    0.119110
  88 H :    0.136051
  89 H :    0.132313

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761592  s :     2.761592
      pz      :     1.014706  p :     3.028588
      px      :     1.018937
      py      :     0.994944
      dz2     :     0.073578  d :     0.419736
      dxz     :     0.070758
      dyz     :     0.106906
      dx2y2   :     0.110185
      dxy     :     0.058308
      f0      :     0.008043  f :     0.048627
      f+1     :     0.006167
      f-1     :     0.006409
      f+2     :     0.007626
      f-2     :     0.006987
      f+3     :     0.007502
      f-3     :     0.005894
  1 C s       :     2.766779  s :     2.766779
      pz      :     0.996737  p :     3.026130
      px      :     1.028467
      py      :     1.000927
      dz2     :     0.074045  d :     0.424803
      dxz     :     0.104616
      dyz     :     0.093230
      dx2y2   :     0.064690
      dxy     :     0.088221
      f0      :     0.006262  f :     0.046029
      f+1     :     0.006373
      f-1     :     0.007421
      f+2     :     0.008836
      f-2     :     0.005861
      f+3     :     0.004319
      f-3     :     0.006958
  2 C s       :     2.759836  s :     2.759836
      pz      :     1.003097  p :     3.026558
      px      :     1.011230
      py      :     1.012231
      dz2     :     0.082718  d :     0.423946
      dxz     :     0.092872
      dyz     :     0.098439
      dx2y2   :     0.049072
      dxy     :     0.100846
      f0      :     0.008849  f :     0.049608
      f+1     :     0.004020
      f-1     :     0.008415
      f+2     :     0.009870
      f-2     :     0.007348
      f+3     :     0.004168
      f-3     :     0.006939
  3 C s       :     2.767252  s :     2.767252
      pz      :     1.001939  p :     3.014537
      px      :     1.004451
      py      :     1.008147
      dz2     :     0.116293  d :     0.447299
      dxz     :     0.036576
      dyz     :     0.089230
      dx2y2   :     0.111456
      dxy     :     0.093744
      f0      :     0.005754  f :     0.051676
      f+1     :     0.004540
      f-1     :     0.008116
      f+2     :     0.006589
      f-2     :     0.010101
      f+3     :     0.006983
      f-3     :     0.009593
  4 C s       :     2.765664  s :     2.765664
      pz      :     0.999496  p :     3.010811
      px      :     1.008393
      py      :     1.002922
      dz2     :     0.089939  d :     0.444443
      dxz     :     0.093869
      dyz     :     0.080673
      dx2y2   :     0.073178
      dxy     :     0.106784
      f0      :     0.006343  f :     0.051482
      f+1     :     0.007691
      f-1     :     0.008081
      f+2     :     0.007053
      f-2     :     0.007155
      f+3     :     0.007125
      f-3     :     0.008034
  5 H s       :     0.796710  s :     0.796710
      pz      :     0.022482  p :     0.065001
      px      :     0.014727
      py      :     0.027791
  6 H s       :     0.800109  s :     0.800109
      pz      :     0.020147  p :     0.071696
      px      :     0.035552
      py      :     0.015997
  7 H s       :     0.802291  s :     0.802291
      pz      :     0.018281  p :     0.066401
      px      :     0.026175
      py      :     0.021945
  8 H s       :     0.803216  s :     0.803216
      pz      :     0.030190  p :     0.072008
      px      :     0.025786
      py      :     0.016032
  9 H s       :     0.791837  s :     0.791837
      pz      :     0.024842  p :     0.075624
      px      :     0.029730
      py      :     0.021053
 10 H s       :     0.800317  s :     0.800317
      pz      :     0.017100  p :     0.065579
      px      :     0.025691
      py      :     0.022787
 11 H s       :     0.801438  s :     0.801438
      pz      :     0.033908  p :     0.062227
      px      :     0.013685
      py      :     0.014634
 12 H s       :     0.801984  s :     0.801984
      pz      :     0.013667  p :     0.061473
      px      :     0.032901
      py      :     0.014906
 13 H s       :     0.799434  s :     0.799434
      pz      :     0.027444  p :     0.061393
      px      :     0.019384
      py      :     0.014564
 14 H s       :     0.800278  s :     0.800278
      pz      :     0.015561  p :     0.065886
      px      :     0.023825
      py      :     0.026500
 15 C s       :     2.772581  s :     2.772581
      pz      :     1.014757  p :     3.028864
      px      :     1.009436
      py      :     1.004671
      dz2     :     0.099114  d :     0.424672
      dxz     :     0.086687
      dyz     :     0.036662
      dx2y2   :     0.113123
      dxy     :     0.089085
      f0      :     0.006906  f :     0.049149
      f+1     :     0.005316
      f-1     :     0.003274
      f+2     :     0.006323
      f-2     :     0.009308
      f+3     :     0.010012
      f-3     :     0.008008
 16 C s       :     2.772258  s :     2.772258
      pz      :     1.006306  p :     3.026082
      px      :     1.019591
      py      :     1.000185
      dz2     :     0.064788  d :     0.427166
      dxz     :     0.102227
      dyz     :     0.072591
      dx2y2   :     0.085527
      dxy     :     0.102033
      f0      :     0.004879  f :     0.048183
      f+1     :     0.007911
      f-1     :     0.005771
      f+2     :     0.004329
      f-2     :     0.007743
      f+3     :     0.010826
      f-3     :     0.006723
 17 C s       :     2.787552  s :     2.787552
      pz      :     1.020220  p :     3.029545
      px      :     1.008321
      py      :     1.001004
      dz2     :     0.055247  d :     0.386325
      dxz     :     0.099566
      dyz     :     0.061876
      dx2y2   :     0.093254
      dxy     :     0.076382
      f0      :     0.004354  f :     0.041688
      f+1     :     0.007105
      f-1     :     0.004115
      f+2     :     0.007566
      f-2     :     0.003644
      f+3     :     0.006482
      f-3     :     0.008422
 18 C s       :     2.773796  s :     2.773796
      pz      :     1.021513  p :     3.042127
      px      :     1.004629
      py      :     1.015986
      dz2     :     0.099298  d :     0.410958
      dxz     :     0.072293
      dyz     :     0.045302
      dx2y2   :     0.093396
      dxy     :     0.100670
      f0      :     0.005163  f :     0.046689
      f+1     :     0.005206
      f-1     :     0.005908
      f+2     :     0.008910
      f-2     :     0.005457
      f+3     :     0.007759
      f-3     :     0.008287
 19 C s       :     2.800381  s :     2.800381
      pz      :     1.026760  p :     3.020329
      px      :     0.985195
      py      :     1.008374
      dz2     :     0.056039  d :     0.393484
      dxz     :     0.094376
      dyz     :     0.076901
      dx2y2   :     0.069208
      dxy     :     0.096961
      f0      :     0.005174  f :     0.041050
      f+1     :     0.005015
      f-1     :     0.006669
      f+2     :     0.004955
      f-2     :     0.006262
      f+3     :     0.005846
      f-3     :     0.007130
 20 H s       :     0.802137  s :     0.802137
      pz      :     0.036887  p :     0.067944
      px      :     0.015758
      py      :     0.015299
 21 H s       :     0.803390  s :     0.803390
      pz      :     0.014740  p :     0.061968
      px      :     0.013782
      py      :     0.033445
 22 H s       :     0.803143  s :     0.803143
      pz      :     0.019323  p :     0.066814
      px      :     0.023416
      py      :     0.024076
 23 H s       :     0.801346  s :     0.801346
      pz      :     0.030638  p :     0.065391
      px      :     0.019499
      py      :     0.015254
 24 H s       :     0.807152  s :     0.807152
      pz      :     0.032182  p :     0.072693
      px      :     0.024017
      py      :     0.016494
 25 H s       :     0.798860  s :     0.798860
      pz      :     0.019261  p :     0.064973
      px      :     0.015216
      py      :     0.030497
 26 H s       :     0.799777  s :     0.799777
      pz      :     0.034642  p :     0.066081
      px      :     0.015332
      py      :     0.016107
 27 H s       :     0.805188  s :     0.805188
      pz      :     0.016702  p :     0.069375
      px      :     0.019436
      py      :     0.033236
 28 H s       :     0.807732  s :     0.807732
      pz      :     0.018906  p :     0.062593
      px      :     0.024383
      py      :     0.019303
 29 H s       :     0.801260  s :     0.801260
      pz      :     0.025148  p :     0.065065
      px      :     0.021707
      py      :     0.018209
 30 C s       :     2.762517  s :     2.762517
      pz      :     1.002275  p :     3.024997
      px      :     1.010715
      py      :     1.012007
      dz2     :     0.075525  d :     0.421064
      dxz     :     0.081558
      dyz     :     0.108290
      dx2y2   :     0.098059
      dxy     :     0.057632
      f0      :     0.008328  f :     0.049196
      f+1     :     0.005207
      f-1     :     0.008566
      f+2     :     0.007241
      f-2     :     0.006862
      f+3     :     0.007694
      f-3     :     0.005297
 31 C s       :     2.756964  s :     2.756964
      pz      :     1.002122  p :     3.021462
      px      :     1.006107
      py      :     1.013233
      dz2     :     0.118168  d :     0.442539
      dxz     :     0.047423
      dyz     :     0.070379
      dx2y2   :     0.103072
      dxy     :     0.103497
      f0      :     0.005272  f :     0.050457
      f+1     :     0.005939
      f-1     :     0.006935
      f+2     :     0.008378
      f-2     :     0.008126
      f+3     :     0.007433
      f-3     :     0.008374
 32 C s       :     2.767557  s :     2.767557
      pz      :     1.008835  p :     3.019621
      px      :     1.008072
      py      :     1.002714
      dz2     :     0.095685  d :     0.445563
      dxz     :     0.119637
      dyz     :     0.074371
      dx2y2   :     0.105193
      dxy     :     0.050677
      f0      :     0.007402  f :     0.049570
      f+1     :     0.007178
      f-1     :     0.008844
      f+2     :     0.007869
      f-2     :     0.007000
      f+3     :     0.006611
      f-3     :     0.004666
 33 C s       :     2.772990  s :     2.772990
      pz      :     1.007279  p :     3.025069
      px      :     1.006501
      py      :     1.011289
      dz2     :     0.090553  d :     0.427970
      dxz     :     0.071839
      dyz     :     0.108470
      dx2y2   :     0.093838
      dxy     :     0.063271
      f0      :     0.009129  f :     0.049558
      f+1     :     0.007955
      f-1     :     0.007144
      f+2     :     0.004980
      f-2     :     0.007357
      f+3     :     0.007252
      f-3     :     0.005741
 34 C s       :     2.774046  s :     2.774046
      pz      :     1.002857  p :     3.010534
      px      :     1.010350
      py      :     0.997327
      dz2     :     0.084309  d :     0.428253
      dxz     :     0.076113
      dyz     :     0.086496
      dx2y2   :     0.070664
      dxy     :     0.110671
      f0      :     0.005450  f :     0.047256
      f+1     :     0.007028
      f-1     :     0.006732
      f+2     :     0.007813
      f-2     :     0.006126
      f+3     :     0.005647
      f-3     :     0.008460
 35 H s       :     0.803292  s :     0.803292
      pz      :     0.025151  p :     0.068859
      px      :     0.015667
      py      :     0.028041
 36 H s       :     0.799797  s :     0.799797
      pz      :     0.020816  p :     0.069521
      px      :     0.033098
      py      :     0.015608
 37 H s       :     0.802632  s :     0.802632
      pz      :     0.017105  p :     0.071707
      px      :     0.034289
      py      :     0.020313
 38 H s       :     0.800024  s :     0.800024
      pz      :     0.035484  p :     0.065754
      px      :     0.015422
      py      :     0.014848
 39 H s       :     0.796245  s :     0.796245
      pz      :     0.013575  p :     0.064494
      px      :     0.016304
      py      :     0.034614
 40 H s       :     0.792715  s :     0.792715
      pz      :     0.020807  p :     0.062545
      px      :     0.027244
      py      :     0.014494
 41 H s       :     0.797611  s :     0.797611
      pz      :     0.024864  p :     0.058726
      px      :     0.016652
      py      :     0.017210
 42 H s       :     0.793874  s :     0.793874
      pz      :     0.013780  p :     0.063831
      px      :     0.035722
      py      :     0.014328
 43 H s       :     0.804441  s :     0.804441
      pz      :     0.028486  p :     0.064948
      px      :     0.020670
      py      :     0.015792
 44 H s       :     0.803726  s :     0.803726
      pz      :     0.015134  p :     0.064828
      px      :     0.025825
      py      :     0.023869
 45 C s       :     2.746558  s :     2.746558
      pz      :     1.010769  p :     3.025360
      px      :     1.005599
      py      :     1.008992
      dz2     :     0.073107  d :     0.471191
      dxz     :     0.117700
      dyz     :     0.089513
      dx2y2   :     0.116508
      dxy     :     0.074363
      f0      :     0.005509  f :     0.053532
      f+1     :     0.009520
      f-1     :     0.006615
      f+2     :     0.008041
      f-2     :     0.007114
      f+3     :     0.006919
      f-3     :     0.009812
 46 C s       :     2.756527  s :     2.756527
      pz      :     1.013497  p :     3.025430
      px      :     0.982247
      py      :     1.029686
      dz2     :     0.055066  d :     0.429135
      dxz     :     0.114830
      dyz     :     0.091021
      dx2y2   :     0.096940
      dxy     :     0.071279
      f0      :     0.005798  f :     0.047931
      f+1     :     0.005848
      f-1     :     0.007905
      f+2     :     0.007228
      f-2     :     0.006963
      f+3     :     0.008082
      f-3     :     0.006106
 47 C s       :     2.782983  s :     2.782983
      pz      :     1.005933  p :     3.019860
      px      :     0.985037
      py      :     1.028890
      dz2     :     0.081419  d :     0.401346
      dxz     :     0.086634
      dyz     :     0.079230
      dx2y2   :     0.092051
      dxy     :     0.062012
      f0      :     0.004900  f :     0.043283
      f+1     :     0.007958
      f-1     :     0.005320
      f+2     :     0.006367
      f-2     :     0.007424
      f+3     :     0.004087
      f-3     :     0.007226
 48 C s       :     2.773499  s :     2.773499
      pz      :     1.008449  p :     3.031544
      px      :     1.003367
      py      :     1.019728
      dz2     :     0.075871  d :     0.394241
      dxz     :     0.096576
      dyz     :     0.079018
      dx2y2   :     0.052422
      dxy     :     0.090354
      f0      :     0.008784  f :     0.045310
      f+1     :     0.007279
      f-1     :     0.003464
      f+2     :     0.008822
      f-2     :     0.006612
      f+3     :     0.005067
      f-3     :     0.005282
 49 C s       :     2.774887  s :     2.774887
      pz      :     0.994318  p :     3.005937
      px      :     1.004447
      py      :     1.007172
      dz2     :     0.084324  d :     0.436920
      dxz     :     0.094470
      dyz     :     0.086903
      dx2y2   :     0.082378
      dxy     :     0.088847
      f0      :     0.005337  f :     0.048543
      f+1     :     0.009272
      f-1     :     0.005950
      f+2     :     0.008045
      f-2     :     0.005833
      f+3     :     0.008275
      f-3     :     0.005832
 50 H s       :     0.797451  s :     0.797451
      pz      :     0.028344  p :     0.067534
      px      :     0.023733
      py      :     0.015457
 51 H s       :     0.806845  s :     0.806845
      pz      :     0.020033  p :     0.068590
      px      :     0.016050
      py      :     0.032507
 52 H s       :     0.801896  s :     0.801896
      pz      :     0.024016  p :     0.070286
      px      :     0.029610
      py      :     0.016661
 53 H s       :     0.793273  s :     0.793273
      pz      :     0.026039  p :     0.072973
      px      :     0.018254
      py      :     0.028679
 54 H s       :     0.804570  s :     0.804570
      pz      :     0.030840  p :     0.066953
      px      :     0.014755
      py      :     0.021357
 55 H s       :     0.807032  s :     0.807032
      pz      :     0.016628  p :     0.066354
      px      :     0.014169
      py      :     0.035557
 56 H s       :     0.801823  s :     0.801823
      pz      :     0.020907  p :     0.074797
      px      :     0.029632
      py      :     0.024258
 57 H s       :     0.796905  s :     0.796905
      pz      :     0.018396  p :     0.066443
      px      :     0.017253
      py      :     0.030794
 58 H s       :     0.801247  s :     0.801247
      pz      :     0.013688  p :     0.060047
      px      :     0.016170
      py      :     0.030190
 59 H s       :     0.799458  s :     0.799458
      pz      :     0.028401  p :     0.061099
      px      :     0.013301
      py      :     0.019397
 60 C s       :     2.770126  s :     2.770126
      pz      :     1.006154  p :     3.017065
      px      :     0.989855
      py      :     1.021057
      dz2     :     0.052313  d :     0.419711
      dxz     :     0.078846
      dyz     :     0.109388
      dx2y2   :     0.090088
      dxy     :     0.089076
      f0      :     0.004397  f :     0.047124
      f+1     :     0.005668
      f-1     :     0.007306
      f+2     :     0.008357
      f-2     :     0.004653
      f+3     :     0.010004
      f-3     :     0.006739
 61 C s       :     2.790366  s :     2.790366
      pz      :     1.010098  p :     3.016705
      px      :     0.994965
      py      :     1.011643
      dz2     :     0.051091  d :     0.401928
      dxz     :     0.081603
      dyz     :     0.099234
      dx2y2   :     0.093322
      dxy     :     0.076678
      f0      :     0.004849  f :     0.044148
      f+1     :     0.004996
      f-1     :     0.007519
      f+2     :     0.005958
      f-2     :     0.005473
      f+3     :     0.006925
      f-3     :     0.008427
 62 C s       :     2.774626  s :     2.774626
      pz      :     1.020002  p :     3.035177
      px      :     1.010803
      py      :     1.004372
      dz2     :     0.107001  d :     0.414123
      dxz     :     0.034591
      dyz     :     0.082143
      dx2y2   :     0.100532
      dxy     :     0.089858
      f0      :     0.005083  f :     0.046426
      f+1     :     0.003013
      f-1     :     0.006809
      f+2     :     0.007666
      f-2     :     0.009298
      f+3     :     0.007074
      f-3     :     0.007482
 63 C s       :     2.781711  s :     2.781711
      pz      :     1.008083  p :     3.012779
      px      :     1.012809
      py      :     0.991887
      dz2     :     0.076277  d :     0.420571
      dxz     :     0.091153
      dyz     :     0.091768
      dx2y2   :     0.066875
      dxy     :     0.094498
      f0      :     0.007461  f :     0.045726
      f+1     :     0.005646
      f-1     :     0.006849
      f+2     :     0.006789
      f-2     :     0.006409
      f+3     :     0.007492
      f-3     :     0.005080
 64 C s       :     2.757562  s :     2.757562
      pz      :     1.001307  p :     3.024386
      px      :     1.009163
      py      :     1.013916
      dz2     :     0.107164  d :     0.449470
      dxz     :     0.056559
      dyz     :     0.096508
      dx2y2   :     0.087564
      dxy     :     0.101675
      f0      :     0.006588  f :     0.052375
      f+1     :     0.006818
      f-1     :     0.007343
      f+2     :     0.009935
      f-2     :     0.006117
      f+3     :     0.008151
      f-3     :     0.007422
 65 H s       :     0.793071  s :     0.793071
      pz      :     0.022288  p :     0.061374
      px      :     0.024768
      py      :     0.014318
 66 H s       :     0.806016  s :     0.806016
      pz      :     0.033329  p :     0.074214
      px      :     0.017459
      py      :     0.023425
 67 H s       :     0.800086  s :     0.800086
      pz      :     0.018401  p :     0.061704
      px      :     0.028547
      py      :     0.014756
 68 H s       :     0.803710  s :     0.803710
      pz      :     0.026354  p :     0.065714
      px      :     0.014538
      py      :     0.024823
 69 H s       :     0.802676  s :     0.802676
      pz      :     0.016603  p :     0.066523
      px      :     0.033685
      py      :     0.016234
 70 H s       :     0.807885  s :     0.807885
      pz      :     0.037535  p :     0.069729
      px      :     0.016451
      py      :     0.015742
 71 H s       :     0.805658  s :     0.805658
      pz      :     0.019234  p :     0.070497
      px      :     0.021887
      py      :     0.029376
 72 H s       :     0.795777  s :     0.795777
      pz      :     0.022563  p :     0.058819
      px      :     0.019719
      py      :     0.016537
 73 H s       :     0.799701  s :     0.799701
      pz      :     0.031309  p :     0.062846
      px      :     0.017126
      py      :     0.014411
 74 H s       :     0.791333  s :     0.791333
      pz      :     0.015685  p :     0.067485
      px      :     0.033209
      py      :     0.018592
 75 C s       :     2.803284  s :     2.803284
      pz      :     0.985248  p :     3.032448
      px      :     1.003121
      py      :     1.044078
      dz2     :     0.104000  d :     0.384965
      dxz     :     0.076136
      dyz     :     0.071257
      dx2y2   :     0.089317
      dxy     :     0.044254
      f0      :     0.005933  f :     0.038721
      f+1     :     0.007902
      f-1     :     0.005756
      f+2     :     0.006203
      f-2     :     0.005400
      f+3     :     0.002814
      f-3     :     0.004712
 76 C s       :     2.804667  s :     2.804667
      pz      :     1.003837  p :     3.034969
      px      :     0.999881
      py      :     1.031251
      dz2     :     0.073797  d :     0.374345
      dxz     :     0.082660
      dyz     :     0.069878
      dx2y2   :     0.079296
      dxy     :     0.068713
      f0      :     0.004453  f :     0.041028
      f+1     :     0.008604
      f-1     :     0.004891
      f+2     :     0.006597
      f-2     :     0.006105
      f+3     :     0.005588
      f-3     :     0.004789
 77 C s       :     2.804469  s :     2.804469
      pz      :     0.992652  p :     3.017910
      px      :     0.990911
      py      :     1.034347
      dz2     :     0.098156  d :     0.399839
      dxz     :     0.104115
      dyz     :     0.061785
      dx2y2   :     0.058119
      dxy     :     0.077665
      f0      :     0.006360  f :     0.041416
      f+1     :     0.008259
      f-1     :     0.006366
      f+2     :     0.004935
      f-2     :     0.006560
      f+3     :     0.004397
      f-3     :     0.004539
 78 C s       :     2.777711  s :     2.777711
      pz      :     0.998891  p :     3.039719
      px      :     1.004769
      py      :     1.036059
      dz2     :     0.092841  d :     0.404025
      dxz     :     0.089561
      dyz     :     0.071463
      dx2y2   :     0.058848
      dxy     :     0.091313
      f0      :     0.007933  f :     0.044900
      f+1     :     0.008684
      f-1     :     0.005981
      f+2     :     0.006345
      f-2     :     0.004486
      f+3     :     0.006502
      f-3     :     0.004970
 79 C s       :     2.797029  s :     2.797029
      pz      :     0.986905  p :     3.023182
      px      :     1.005673
      py      :     1.030604
      dz2     :     0.063362  d :     0.391690
      dxz     :     0.097483
      dyz     :     0.088312
      dx2y2   :     0.073771
      dxy     :     0.068762
      f0      :     0.008823  f :     0.042156
      f+1     :     0.007128
      f-1     :     0.003304
      f+2     :     0.007227
      f-2     :     0.003973
      f+3     :     0.004723
      f-3     :     0.006976
 80 H s       :     0.807580  s :     0.807580
      pz      :     0.013709  p :     0.066173
      px      :     0.034612
      py      :     0.017853
 81 H s       :     0.806280  s :     0.806280
      pz      :     0.015738  p :     0.066692
      px      :     0.016136
      py      :     0.034818
 82 H s       :     0.802637  s :     0.802637
      pz      :     0.029298  p :     0.064904
      px      :     0.015442
      py      :     0.020164
 83 H s       :     0.807628  s :     0.807628
      pz      :     0.014239  p :     0.063049
      px      :     0.015182
      py      :     0.033629
 84 H s       :     0.807358  s :     0.807358
      pz      :     0.014928  p :     0.056871
      px      :     0.022860
      py      :     0.019083
 85 H s       :     0.805461  s :     0.805461
      pz      :     0.014440  p :     0.066406
      px      :     0.017623
      py      :     0.034343
 86 H s       :     0.804537  s :     0.804537
      pz      :     0.013818  p :     0.064097
      px      :     0.019702
      py      :     0.030577
 87 H s       :     0.805333  s :     0.805333
      pz      :     0.028547  p :     0.075557
      px      :     0.020700
      py      :     0.026310
 88 H s       :     0.799507  s :     0.799507
      pz      :     0.020003  p :     0.064443
      px      :     0.014920
      py      :     0.029520
 89 H s       :     0.803535  s :     0.803535
      pz      :     0.018804  p :     0.064152
      px      :     0.016750
      py      :     0.028598


                      *****************************
                      * 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      6.2108     6.0000    -0.2108     4.0202     3.7120     0.3082
  1 C      6.2474     6.0000    -0.2474     3.9942     3.6744     0.3198
  2 C      6.1860     6.0000    -0.1860     3.9889     3.6802     0.3087
  3 C      6.2109     6.0000    -0.2109     3.9920     3.6765     0.3155
  4 C      6.2183     6.0000    -0.2183     3.9688     3.6561     0.3128
  5 H      0.8888     1.0000     0.1112     0.9809     0.9302     0.0507
  6 H      0.8855     1.0000     0.1145     0.9783     0.9301     0.0482
  7 H      0.8905     1.0000     0.1095     0.9784     0.9275     0.0509
  8 H      0.8874     1.0000     0.1126     0.9782     0.9278     0.0504
  9 H      0.8992     1.0000     0.1008     0.9856     0.9377     0.0479
 10 H      0.8815     1.0000     0.1185     0.9820     0.9326     0.0494
 11 H      0.8866     1.0000     0.1134     0.9760     0.9254     0.0506
 12 H      0.9169     1.0000     0.0831     0.9967     0.9421     0.0546
 13 H      0.8960     1.0000     0.1040     0.9757     0.9234     0.0523
 14 H      0.8923     1.0000     0.1077     0.9767     0.9264     0.0504
 15 C      6.2122     6.0000    -0.2122     4.0195     3.7041     0.3154
 16 C      6.2228     6.0000    -0.2228     3.9587     3.6408     0.3180
 17 C      6.2322     6.0000    -0.2322     3.9769     3.6517     0.3252
 18 C      6.2438     6.0000    -0.2438     4.0085     3.6918     0.3167
 19 C      6.2365     6.0000    -0.2365     3.9717     3.6407     0.3310
 20 H      0.8883     1.0000     0.1117     0.9769     0.9278     0.0491
 21 H      0.8888     1.0000     0.1112     0.9766     0.9242     0.0525
 22 H      0.8950     1.0000     0.1050     0.9754     0.9233     0.0522
 23 H      0.8820     1.0000     0.1180     0.9710     0.9200     0.0510
 24 H      0.8935     1.0000     0.1065     0.9906     0.9391     0.0515
 25 H      0.8896     1.0000     0.1104     0.9730     0.9205     0.0526
 26 H      0.8861     1.0000     0.1139     0.9726     0.9212     0.0514
 27 H      0.8736     1.0000     0.1264     0.9729     0.9248     0.0480
 28 H      0.8734     1.0000     0.1266     0.9721     0.9198     0.0523
 29 H      0.8845     1.0000     0.1155     0.9695     0.9171     0.0524
 30 C      6.1785     6.0000    -0.1785     3.9756     3.6633     0.3123
 31 C      6.2210     6.0000    -0.2210     3.9947     3.6839     0.3108
 32 C      6.2476     6.0000    -0.2476     3.9993     3.6797     0.3195
 33 C      6.2381     6.0000    -0.2381     4.0010     3.6835     0.3175
 34 C      6.2095     6.0000    -0.2095     4.0138     3.6926     0.3212
 35 H      0.8836     1.0000     0.1164     0.9795     0.9307     0.0488
 36 H      0.9262     1.0000     0.0738     1.0083     0.9554     0.0529
 37 H      0.9002     1.0000     0.0998     0.9797     0.9284     0.0513
 38 H      0.8873     1.0000     0.1127     0.9761     0.9259     0.0503
 39 H      0.8797     1.0000     0.1203     0.9751     0.9235     0.0517
 40 H      0.8820     1.0000     0.1180     0.9750     0.9234     0.0516
 41 H      0.8705     1.0000     0.1295     0.9701     0.9183     0.0518
 42 H      0.8920     1.0000     0.1080     0.9818     0.9300     0.0518
 43 H      0.8984     1.0000     0.1016     0.9852     0.9330     0.0522
 44 H      0.8909     1.0000     0.1091     0.9816     0.9307     0.0509
 45 C      6.2107     6.0000    -0.2107     3.9865     3.6784     0.3081
 46 C      6.1901     6.0000    -0.1901     3.9937     3.6818     0.3119
 47 C      6.2669     6.0000    -0.2669     4.0223     3.6955     0.3268
 48 C      6.1622     6.0000    -0.1622     3.9773     3.6668     0.3105
 49 C      6.2530     6.0000    -0.2530     4.0441     3.7202     0.3239
 50 H      0.8938     1.0000     0.1062     0.9788     0.9288     0.0500
 51 H      0.9061     1.0000     0.0939     0.9792     0.9270     0.0522
 52 H      0.8816     1.0000     0.1184     0.9812     0.9325     0.0486
 53 H      0.8958     1.0000     0.1042     0.9762     0.9274     0.0488
 54 H      0.8843     1.0000     0.1157     0.9766     0.9251     0.0515
 55 H      0.8813     1.0000     0.1187     0.9713     0.9216     0.0497
 56 H      0.8947     1.0000     0.1053     0.9875     0.9372     0.0503
 57 H      0.8977     1.0000     0.1023     0.9793     0.9285     0.0508
 58 H      0.8856     1.0000     0.1144     0.9750     0.9221     0.0529
 59 H      0.8865     1.0000     0.1135     0.9725     0.9211     0.0514
 60 C      6.2051     6.0000    -0.2051     4.0183     3.7089     0.3094
 61 C      6.2207     6.0000    -0.2207     3.9971     3.6775     0.3197
 62 C      6.2172     6.0000    -0.2172     3.9815     3.6636     0.3178
 63 C      6.2211     6.0000    -0.2211     3.9604     3.6361     0.3243
 64 C      6.1888     6.0000    -0.1888     4.0112     3.7051     0.3061
 65 H      0.8955     1.0000     0.1045     0.9763     0.9237     0.0526
 66 H      0.8839     1.0000     0.1161     0.9844     0.9377     0.0467
 67 H      0.8860     1.0000     0.1140     0.9735     0.9211     0.0524
 68 H      0.8880     1.0000     0.1120     0.9797     0.9291     0.0506
 69 H      0.9108     1.0000     0.0892     0.9918     0.9389     0.0529
 70 H      0.8912     1.0000     0.1088     0.9813     0.9302     0.0511
 71 H      0.8941     1.0000     0.1059     0.9745     0.9236     0.0509
 72 H      0.9202     1.0000     0.0798     1.0027     0.9463     0.0564
 73 H      0.8868     1.0000     0.1132     0.9751     0.9250     0.0501
 74 H      0.8954     1.0000     0.1046     0.9774     0.9269     0.0505
 75 C      6.2523     6.0000    -0.2523     3.9920     3.6641     0.3280
 76 C      6.2246     6.0000    -0.2246     3.9894     3.6650     0.3244
 77 C      6.2358     6.0000    -0.2358     3.9538     3.6242     0.3296
 78 C      6.2301     6.0000    -0.2301     3.9955     3.6810     0.3146
 79 C      6.1977     6.0000    -0.1977     3.9828     3.6634     0.3194
 80 H      0.8863     1.0000     0.1137     0.9745     0.9227     0.0518
 81 H      0.8835     1.0000     0.1165     0.9778     0.9255     0.0522
 82 H      0.8824     1.0000     0.1176     0.9796     0.9283     0.0513
 83 H      0.8792     1.0000     0.1208     0.9744     0.9239     0.0505
 84 H      0.8953     1.0000     0.1047     0.9781     0.9218     0.0562
 85 H      0.8874     1.0000     0.1126     0.9750     0.9231     0.0519
 86 H      0.8864     1.0000     0.1136     0.9745     0.9235     0.0510
 87 H      0.8849     1.0000     0.1151     0.9787     0.9312     0.0475
 88 H      0.8904     1.0000     0.1096     0.9787     0.9268     0.0519
 89 H      0.8826     1.0000     0.1174     0.9763     0.9257     0.0505

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9261 B(  0-C ,  4-C ) :   0.9240 B(  0-C ,  5-H ) :   0.9352 
B(  0-C ,  6-H ) :   0.9461 B(  1-C ,  2-C ) :   0.9104 B(  1-C ,  7-H ) :   0.9336 
B(  1-C ,  8-H ) :   0.9406 B(  2-C ,  3-C ) :   0.9276 B(  2-C ,  9-H ) :   0.9455 
B(  2-C , 10-H ) :   0.9271 B(  3-C ,  4-C ) :   0.9088 B(  3-C , 11-H ) :   0.9375 
B(  3-C , 12-H ) :   0.9403 B(  4-C , 13-H ) :   0.9371 B(  4-C , 14-H ) :   0.9417 
B( 15-C , 16-C ) :   0.9306 B( 15-C , 19-C ) :   0.9106 B( 15-C , 20-H ) :   0.9435 
B( 15-C , 21-H ) :   0.9394 B( 16-C , 17-C ) :   0.8807 B( 16-C , 22-H ) :   0.9449 
B( 16-C , 23-H ) :   0.9373 B( 17-C , 18-C ) :   0.9253 B( 17-C , 24-H ) :   0.9412 
B( 17-C , 25-H ) :   0.9351 B( 18-C , 19-C ) :   0.9123 B( 18-C , 26-H ) :   0.9402 
B( 18-C , 27-H ) :   0.9370 B( 19-C , 28-H ) :   0.9335 B( 19-C , 29-H ) :   0.9372 
B( 30-C , 31-C ) :   0.9109 B( 30-C , 34-C ) :   0.9101 B( 30-C , 35-H ) :   0.9307 
B( 30-C , 36-H ) :   0.9592 B( 31-C , 32-C ) :   0.9184 B( 31-C , 37-H ) :   0.9514 
B( 31-C , 38-H ) :   0.9373 B( 32-C , 33-C ) :   0.9291 B( 32-C , 39-H ) :   0.9285 
B( 32-C , 40-H ) :   0.9366 B( 33-C , 34-C ) :   0.9238 B( 33-C , 41-H ) :   0.9248 
B( 33-C , 42-H ) :   0.9307 B( 34-C , 43-H ) :   0.9487 B( 34-C , 44-H ) :   0.9343 
B( 45-C , 46-C ) :   0.9271 B( 45-C , 49-C ) :   0.9305 B( 45-C , 50-H ) :   0.9375 
B( 45-C , 51-H ) :   0.9398 B( 46-C , 47-C ) :   0.9149 B( 46-C , 52-H ) :   0.9315 
B( 46-C , 53-H ) :   0.9373 B( 47-C , 48-C ) :   0.9183 B( 47-C , 54-H ) :   0.9414 
B( 47-C , 55-H ) :   0.9318 B( 48-C , 49-C ) :   0.9277 B( 48-C , 56-H ) :   0.9368 
B( 48-C , 57-H ) :   0.9364 B( 49-C , 58-H ) :   0.9302 B( 49-C , 59-H ) :   0.9318 
B( 60-C , 61-C ) :   0.9137 B( 60-C , 64-C ) :   0.9484 B( 60-C , 65-H ) :   0.9323 
B( 60-C , 66-H ) :   0.9438 B( 61-C , 62-C ) :   0.9182 B( 61-C , 67-H ) :   0.9345 
B( 61-C , 68-H ) :   0.9402 B( 62-C , 63-C ) :   0.8923 B( 62-C , 69-H ) :   0.9514 
B( 62-C , 70-H ) :   0.9364 B( 63-C , 64-C ) :   0.9171 B( 63-C , 71-H ) :   0.9409 
B( 63-C , 72-H ) :   0.9365 B( 64-C , 73-H ) :   0.9337 B( 64-C , 74-H ) :   0.9332 
B( 75-C , 76-C ) :   0.9151 B( 75-C , 79-C ) :   0.9159 B( 75-C , 80-H ) :   0.9356 
B( 75-C , 81-H ) :   0.9363 B( 76-C , 77-C ) :   0.9066 B( 76-C , 82-H ) :   0.9364 
B( 76-C , 83-H ) :   0.9324 B( 77-C , 78-C ) :   0.9047 B( 77-C , 84-H ) :   0.9376 
B( 77-C , 85-H ) :   0.9389 B( 78-C , 79-C ) :   0.9222 B( 78-C , 86-H ) :   0.9383 
B( 78-C , 87-H ) :   0.9435 B( 79-C , 88-H ) :   0.9327 B( 79-C , 89-H ) :   0.9333 



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

Total time                : 1739.937 sec
Integral trafo            :   18.905 sec (  1.1%)
FC preparation            :   42.408 sec (  2.4%)
I/O of integrals          :    0.607 sec (  0.0%)
K(i,j) Operators          :  100.723 sec (  5.8%)
T(i,j) pair energies      :    8.716 sec (  0.5%)
V-calculation             :    0.138 sec (  0.0%)
V**(-1/2)                 :    0.941 sec (  0.1%)
Gamma(ia|P)               :   92.553 sec (  5.3%)
Gamma-Trafo               :    6.659 sec (  0.4%)
D(virtual)                :    2.769 sec (  0.2%)
D(internal)               :  234.704 sec ( 13.5%)
W(virtual)                :    5.539 sec (  0.3%)
W(internal)               :  518.083 sec ( 29.8%)
L(virtual)                :   87.669 sec (  5.0%)
L(internal)               :    3.224 sec (  0.2%)
G(D)                      :   22.476 sec (  1.3%)
G(Z)                      :   23.586 sec (  1.4%)
Z-Vector Solution         :   57.816 sec (  3.3%)
3-Index Derivative        :  121.323 sec (  7.0%)
2-Index Derivative        :    1.197 sec (  0.1%)
Separable Gradient (RIJ)  :   25.475 sec (  1.5%)
Separable Gradient (COSX) :  176.345 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.277514447 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02747656  -0.00732917   0.00923998
  1:  -0.01229696   0.01544530   0.00508387
  2:   0.00666757  -0.02737507   0.03283006
  3:   0.03723986  -0.00393642  -0.01158244
  4:  -0.01071606  -0.01716391  -0.03179218
  5:  -0.00069783   0.00841145   0.01066702
  6:  -0.02798235   0.01166668  -0.00343388
  7:  -0.01049672   0.00075089  -0.00907959
  8:   0.01966396  -0.01862434   0.01369071
  9:  -0.02581434   0.03660944  -0.02209419
 10:  -0.00184905   0.00815486  -0.00634895
 11:   0.00554617  -0.00300395   0.00844649
 12:  -0.01134824   0.01504091  -0.00482412
 13:   0.00693579  -0.00789375   0.01256999
 14:  -0.00279092  -0.00906073  -0.00249582
 15:   0.04930063  -0.01538776  -0.02121037
 16:  -0.04497577   0.03143055  -0.02578988
 17:  -0.00497255   0.00751140   0.05344995
 18:  -0.01442304  -0.04941663  -0.01656509
 19:   0.02819556  -0.00759139   0.02578368
 20:   0.00875545   0.00036723   0.01042755
 21:   0.01569092   0.01237950  -0.00216745
 22:  -0.00467502   0.00050704  -0.01166985
 23:   0.00081972   0.01764364  -0.00418646
 24:  -0.00537296  -0.00955228  -0.01747986
 25:  -0.00176622  -0.00593400   0.00281703
 26:  -0.00250548   0.00412586  -0.00513456
 27:   0.00439958   0.01124467   0.00890804
 28:  -0.02116404   0.00237462   0.00149319
 29:  -0.00626220  -0.00323269   0.00316727
 30:   0.01191665   0.00686199  -0.01371033
 31:   0.00315175  -0.00873585   0.01373635
 32:  -0.00264982   0.02429081   0.03043156
 33:  -0.00114924   0.00178572  -0.02107337
 34:  -0.00704391  -0.03902012  -0.00701921
 35:   0.01041455  -0.01542030   0.00038912
 36:  -0.01634251  -0.00075549   0.00241198
 37:  -0.01680477   0.02872869  -0.00334068
 38:  -0.00093778  -0.00660777   0.00446653
 39:   0.00893880  -0.00128592  -0.01242319
 40:  -0.00529237  -0.00127763  -0.00704623
 41:   0.00947880  -0.00952048   0.02005161
 42:  -0.00574812   0.00831134  -0.00410197
 43:   0.00911846   0.00363168  -0.00096021
 44:   0.00222834   0.00547166   0.00087943
 45:   0.01172000  -0.01607910  -0.00365367
 46:  -0.02031304  -0.00022828   0.01268953
 47:   0.01764300  -0.01154935   0.00848041
 48:   0.03846881   0.03764188  -0.01667716
 49:  -0.03470253  -0.02695886  -0.02187819
 50:   0.01509782   0.00730768  -0.00776881
 51:  -0.00910716  -0.01372082   0.01384058
 52:   0.00763026  -0.00688890   0.01923568
 53:   0.00047786   0.03515945  -0.01525809
 54:   0.00801261  -0.00435499  -0.00136095
 55:  -0.00509428   0.00351688  -0.00791221
 56:  -0.01347627  -0.01303265   0.00485835
 57:  -0.01169881  -0.00304427  -0.00509252
 58:   0.00475015   0.02025225   0.00104921
 59:  -0.00875718  -0.00300309   0.01459847
 60:  -0.01410800  -0.02210277   0.06832927
 61:  -0.01054442  -0.00600487  -0.01022655
 62:   0.00040672   0.04542410  -0.02261639
 63:   0.00490781   0.01333632   0.03265179
 64:   0.00319752   0.02577864   0.00384743
 65:  -0.00156899   0.00758154  -0.01461224
 66:   0.00113631  -0.02652014  -0.03100306
 67:   0.01984630  -0.00377615   0.00082649
 68:   0.00293113  -0.00521948  -0.00652727
 69:  -0.00420680  -0.00330213  -0.00462878
 70:   0.00952430  -0.01533496   0.01463373
 71:  -0.01650011   0.01182862  -0.00407870
 72:  -0.00964827  -0.01995785  -0.01941742
 73:  -0.00044353  -0.00135111   0.00590138
 74:   0.01412666   0.00111770  -0.01297790
 75:  -0.01017002   0.00559207  -0.00015258
 76:   0.01285144  -0.02157209   0.03301924
 77:   0.03740466   0.00059783  -0.01540284
 78:  -0.02209203  -0.00719685  -0.04784678
 79:  -0.00422009  -0.02583111  -0.02177324
 80:   0.00421250   0.01079676   0.00544987
 81:   0.01645692  -0.00362581   0.00686207
 82:  -0.01158177   0.00294540   0.00527863
 83:   0.00413738  -0.01250716   0.00834754
 84:  -0.02670345   0.01907405   0.00503901
 85:   0.00464606  -0.00124296   0.00737799
 86:  -0.01410360  -0.00187379   0.00003504
 87:   0.02000806   0.03155486   0.02181000
 88:  -0.01469098   0.00756219  -0.00342955
 89:   0.00450364  -0.00545328  -0.00531254

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.271485
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.277514446906
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (32.483849, 32.054346 36.586354)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.14919      -0.08692       0.03312
Nuclear contribution   :     -0.09640       0.03213      -0.11247
                        -----------------------------------------
Total Dipole Moment    :      0.05279      -0.05479      -0.07935
                        -----------------------------------------
Magnitude (a.u.)       :      0.10993
Magnitude (Debye)      :      0.27941



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004651     0.001804     0.001552 
Rotational constants in MHz :   139.433196    54.094407    46.528254 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.064256    -0.069604    -0.055771 
x,y,z [Debye]:     0.163325    -0.176920    -0.141757 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (32.483849, 32.054346 36.586354)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.14787      -0.08561       0.03362
Nuclear contribution   :     -0.09640       0.03213      -0.11247
                        -----------------------------------------
Total Dipole Moment    :      0.05147      -0.05347      -0.07884
                        -----------------------------------------
Magnitude (a.u.)       :      0.10828
Magnitude (Debye)      :      0.27522



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004651     0.001804     0.001552 
Rotational constants in MHz :   139.433196    54.094407    46.528254 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.062673    -0.068501    -0.055714 
x,y,z [Debye]:     0.159302    -0.174116    -0.141614 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (32.483849, 32.054346 36.586354)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.12565      -0.07051       0.04410
Nuclear contribution   :     -0.09640       0.03213      -0.11247
                        -----------------------------------------
Total Dipole Moment    :      0.02925      -0.03837      -0.06837
                        -----------------------------------------
Magnitude (a.u.)       :      0.08368
Magnitude (Debye)      :      0.21270



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004651     0.001804     0.001552 
Rotational constants in MHz :   139.433196    54.094407    46.528254 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.037590    -0.055397    -0.050208 
x,y,z [Debye]:     0.095546    -0.140807    -0.127618 

 

Timings for individual modules:

Sum of individual times         ...     1997.119 sec (=  33.285 min)
GTO integral calculation        ...        5.583 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      247.959 sec (=   4.133 min)  12.4 %
MP2 module                      ...     1743.577 sec (=  29.060 min)  87.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 23 seconds 493 msec
