
                                 *****************
                                 * 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  18.7  11.64  20.87  #1
| 14>   C  17.95  12.94  20.57  #2
| 15>   C  17.35  12.87  19.1  #3
| 16>   C  18.27  11.93  18.35  #4
| 17>   C  19.13  11.15  19.51  #5
| 18>   H  17.99  10.92  21.25  #6
| 19>   H  19.53  11.89  21.51  #7
| 20>   H  18.68  13.7  20.44  #8
| 21>   H  17.26  13.38  21.27  #9
| 22>   H  17.6  13.85  18.67  #10
| 23>   H  16.22  12.75  19.01  #11
| 24>   H  18.77  12.57  17.6  #12
| 25>   H  17.57  11.26  17.81  #13
| 26>   H  20.17  11.29  19.3  #14
| 27>   H  18.89  10.04  19.4  #15
| 28>   C  21.78  16.45  18.16  #16
| 29>   C  21.56  17.97  18.57  #17
| 30>   C  20.14  18.28  17.98  #18
| 31>   C  19.37  16.9  17.79  #19
| 32>   C  20.46  15.8  17.78  #20
| 33>   H  22.3  16.02  19  #21
| 34>   H  22.46  16.43  17.27  #22
| 35>   H  22.36  18.54  18.08  #23
| 36>   H  21.66  18.09  19.67  #24
| 37>   H  20.26  18.68  16.99  #25
| 38>   H  19.53  18.97  18.46  #26
| 39>   H  18.79  16.98  16.79  #27
| 40>   H  18.63  16.76  18.56  #28
| 41>   H  20.66  15.35  16.78  #29
| 42>   H  20.15  15.05  18.46  #30
| 43>   C  21.94  12.74  16.36  #31
| 44>   C  22.72  13.63  15.37  #32
| 45>   C  23.52  12.75  14.47  #33
| 46>   C  23.03  11.31  14.63  #34
| 47>   C  21.83  11.34  15.69  #35
| 48>   H  20.93  13.02  16.69  #36
| 49>   H  22.42  12.73  17.31  #37
| 50>   H  23.42  14.3  15.94  #38
| 51>   H  22.03  14.26  14.73  #39
| 52>   H  24.6  12.8  14.47  #40
| 53>   H  23.3  13.08  13.45  #41
| 54>   H  23.87  10.74  14.99  #42
| 55>   H  22.62  10.9  13.72  #43
| 56>   H  21.79  10.55  16.45  #44
| 57>   H  20.89  11.4  15.27  #45
| 58>   C  19.28  12.24  25.28  #46
| 59>   C  19.09  13.69  24.83  #47
| 60>   C  20.35  14.32  25.31  #48
| 61>   C  21.1  13.45  26.42  #49
| 62>   C  20.38  12.09  26.39  #50
| 63>   H  19.55  11.65  24.41  #51
| 64>   H  18.4  11.86  25.68  #52
| 65>   H  18.15  14.02  25.19  #53
| 66>   H  19.08  13.8  23.79  #54
| 67>   H  20.13  15.38  25.58  #55
| 68>   H  21  14.34  24.4  #56
| 69>   H  21.25  13.87  27.44  #57
| 70>   H  22.11  13.28  26.06  #58
| 71>   H  19.92  11.94  27.36  #59
| 72>   H  21.05  11.35  26.02  #60
| 73>   C  11.22  11.79  17.31  #61
| 74>   C  10.82  13.02  18.08  #62
| 75>   C  12.04  13.58  18.8  #63
| 76>   C  13.25  12.66  18.55  #64
| 77>   C  12.75  11.57  17.59  #65
| 78>   H  11.21  11.97  16.23  #66
| 79>   H  10.57  10.9  17.58  #67
| 80>   H  10  12.8  18.81  #68
| 81>   H  10.36  13.74  17.39  #69
| 82>   H  11.82  13.73  19.86  #70
| 83>   H  12.35  14.59  18.44  #71
| 84>   H  13.6  12.17  19.53  #72
| 85>   H  14.03  13.24  18.22  #73
| 86>   H  12.75  10.59  18.01  #74
| 87>   H  13.41  11.46  16.71  #75
| 88>   C  23.29  13.69  21.64  #76
| 89>   C  24.44  12.78  22.03  #77
| 90>   C  23.94  11.35  21.72  #78
| 91>   C  22.46  11.5  21.33  #79
| 92>   C  21.98  12.85  21.73  #80
| 93>   H  23.39  14.27  20.72  #81
| 94>   H  23.2  14.39  22.42  #82
| 95>   H  24.76  12.86  23.1  #83
| 96>   H  25.31  13.07  21.35  #84
| 97>   H  24.03  10.68  22.54  #85
| 98>   H  24.47  10.86  20.86  #86
| 99>   H  21.88  10.73  21.95  #87
|100>   H  22.39  11.26  20.25  #88
|101>   H  21.68  12.92  22.76  #89
|102>   H  21.18  13.26  21.07  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     18.700000   11.640000   20.870000
  C     17.950000   12.940000   20.570000
  C     17.350000   12.870000   19.100000
  C     18.270000   11.930000   18.350000
  C     19.130000   11.150000   19.510000
  H     17.990000   10.920000   21.250000
  H     19.530000   11.890000   21.510000
  H     18.680000   13.700000   20.440000
  H     17.260000   13.380000   21.270000
  H     17.600000   13.850000   18.670000
  H     16.220000   12.750000   19.010000
  H     18.770000   12.570000   17.600000
  H     17.570000   11.260000   17.810000
  H     20.170000   11.290000   19.300000
  H     18.890000   10.040000   19.400000
  C     21.780000   16.450000   18.160000
  C     21.560000   17.970000   18.570000
  C     20.140000   18.280000   17.980000
  C     19.370000   16.900000   17.790000
  C     20.460000   15.800000   17.780000
  H     22.300000   16.020000   19.000000
  H     22.460000   16.430000   17.270000
  H     22.360000   18.540000   18.080000
  H     21.660000   18.090000   19.670000
  H     20.260000   18.680000   16.990000
  H     19.530000   18.970000   18.460000
  H     18.790000   16.980000   16.790000
  H     18.630000   16.760000   18.560000
  H     20.660000   15.350000   16.780000
  H     20.150000   15.050000   18.460000
  C     21.940000   12.740000   16.360000
  C     22.720000   13.630000   15.370000
  C     23.520000   12.750000   14.470000
  C     23.030000   11.310000   14.630000
  C     21.830000   11.340000   15.690000
  H     20.930000   13.020000   16.690000
  H     22.420000   12.730000   17.310000
  H     23.420000   14.300000   15.940000
  H     22.030000   14.260000   14.730000
  H     24.600000   12.800000   14.470000
  H     23.300000   13.080000   13.450000
  H     23.870000   10.740000   14.990000
  H     22.620000   10.900000   13.720000
  H     21.790000   10.550000   16.450000
  H     20.890000   11.400000   15.270000
  C     19.280000   12.240000   25.280000
  C     19.090000   13.690000   24.830000
  C     20.350000   14.320000   25.310000
  C     21.100000   13.450000   26.420000
  C     20.380000   12.090000   26.390000
  H     19.550000   11.650000   24.410000
  H     18.400000   11.860000   25.680000
  H     18.150000   14.020000   25.190000
  H     19.080000   13.800000   23.790000
  H     20.130000   15.380000   25.580000
  H     21.000000   14.340000   24.400000
  H     21.250000   13.870000   27.440000
  H     22.110000   13.280000   26.060000
  H     19.920000   11.940000   27.360000
  H     21.050000   11.350000   26.020000
  C     11.220000   11.790000   17.310000
  C     10.820000   13.020000   18.080000
  C     12.040000   13.580000   18.800000
  C     13.250000   12.660000   18.550000
  C     12.750000   11.570000   17.590000
  H     11.210000   11.970000   16.230000
  H     10.570000   10.900000   17.580000
  H     10.000000   12.800000   18.810000
  H     10.360000   13.740000   17.390000
  H     11.820000   13.730000   19.860000
  H     12.350000   14.590000   18.440000
  H     13.600000   12.170000   19.530000
  H     14.030000   13.240000   18.220000
  H     12.750000   10.590000   18.010000
  H     13.410000   11.460000   16.710000
  C     23.290000   13.690000   21.640000
  C     24.440000   12.780000   22.030000
  C     23.940000   11.350000   21.720000
  C     22.460000   11.500000   21.330000
  C     21.980000   12.850000   21.730000
  H     23.390000   14.270000   20.720000
  H     23.200000   14.390000   22.420000
  H     24.760000   12.860000   23.100000
  H     25.310000   13.070000   21.350000
  H     24.030000   10.680000   22.540000
  H     24.470000   10.860000   20.860000
  H     21.880000   10.730000   21.950000
  H     22.390000   11.260000   20.250000
  H     21.680000   12.920000   22.760000
  H     21.180000   13.260000   21.070000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   35.337879   21.996412   39.438584
   1 C     6.0000    0    12.011   33.920584   24.453056   38.871667
   2 C     6.0000    0    12.011   32.786748   24.320775   36.093769
   3 C     6.0000    0    12.011   34.525296   22.544433   34.676475
   4 C     6.0000    0    12.011   36.150461   21.070446   36.868557
   5 H     1.0000    0     1.008   33.996173   20.635809   40.156680
   6 H     1.0000    0     1.008   36.906351   22.468844   40.648009
   7 H     1.0000    0     1.008   35.300084   25.889248   38.626002
   8 H     1.0000    0     1.008   32.616673   25.284536   40.194475
   9 H     1.0000    0     1.008   33.259180   26.172707   35.281187
  10 H     1.0000    0     1.008   30.651358   24.094008   35.923694
  11 H     1.0000    0     1.008   35.470160   23.753858   33.259180
  12 H     1.0000    0     1.008   33.202488   21.278316   33.656022
  13 H     1.0000    0     1.008   38.115776   21.335008   36.471714
  14 H     1.0000    0     1.008   35.696927   18.972850   36.660687
  15 C     6.0000    0    12.011   41.158235   31.085995   34.317427
  16 C     6.0000    0    12.011   40.742495   33.958379   35.092214
  17 C     6.0000    0    12.011   38.059084   34.544194   33.977276
  18 C     6.0000    0    12.011   36.603995   31.936372   33.618228
  19 C     6.0000    0    12.011   38.663797   29.857673   33.599331
  20 H     1.0000    0     1.008   42.140893   30.273413   35.904797
  21 H     1.0000    0     1.008   42.443249   31.048200   32.635570
  22 H     1.0000    0     1.008   42.254276   35.035523   34.166249
  23 H     1.0000    0     1.008   40.931468   34.185146   37.170913
  24 H     1.0000    0     1.008   38.285851   35.300084   32.106447
  25 H     1.0000    0     1.008   36.906351   35.848105   34.884344
  26 H     1.0000    0     1.008   35.507954   32.087550   31.728502
  27 H     1.0000    0     1.008   35.205598   31.671810   35.073317
  28 H     1.0000    0     1.008   39.041742   29.007296   31.709605
  29 H     1.0000    0     1.008   38.077982   28.440378   34.884344
  30 C     6.0000    0    12.011   41.460591   24.075111   30.915920
  31 C     6.0000    0    12.011   42.934578   25.756967   29.045091
  32 C     6.0000    0    12.011   44.446359   24.094008   27.344337
  33 C     6.0000    0    12.011   43.520393   21.372803   27.646693
  34 C     6.0000    0    12.011   41.252722   21.429494   29.649803
  35 H     1.0000    0     1.008   39.551968   24.604234   31.539529
  36 H     1.0000    0     1.008   42.367660   24.056214   32.711159
  37 H     1.0000    0     1.008   44.257386   27.023084   30.122235
  38 H     1.0000    0     1.008   41.630667   26.947495   27.835666
  39 H     1.0000    0     1.008   46.487263   24.188495   27.344337
  40 H     1.0000    0     1.008   44.030619   24.717618   25.416817
  41 H     1.0000    0     1.008   45.107763   20.295659   28.326995
  42 H     1.0000    0     1.008   42.745605   20.598015   25.927043
  43 H     1.0000    0     1.008   41.177132   19.936611   31.085995
  44 H     1.0000    0     1.008   39.476379   21.542878   28.856118
  45 C     6.0000    0    12.011   36.433920   23.130248   47.772277
  46 C     6.0000    0    12.011   36.074872   25.870351   46.921900
  47 C     6.0000    0    12.011   38.455927   27.060878   47.828968
  48 C     6.0000    0    12.011   39.873221   25.416817   49.926564
  49 C     6.0000    0    12.011   38.512619   22.846789   49.869873
  50 H     1.0000    0     1.008   36.944146   22.015309   46.128215
  51 H     1.0000    0     1.008   34.770961   22.412152   48.528167
  52 H     1.0000    0     1.008   34.298529   26.493960   47.602201
  53 H     1.0000    0     1.008   36.055975   26.078221   44.956585
  54 H     1.0000    0     1.008   38.040187   29.063988   48.339195
  55 H     1.0000    0     1.008   39.684249   27.098673   46.109318
  56 H     1.0000    0     1.008   40.156680   26.210501   51.854085
  57 H     1.0000    0     1.008   41.781845   25.095563   49.246263
  58 H     1.0000    0     1.008   37.643345   22.563330   51.702907
  59 H     1.0000    0     1.008   39.778735   21.448392   49.170674
  60 C     6.0000    0    12.011   21.202727   22.279871   32.711159
  61 C     6.0000    0    12.011   20.446837   24.604234   34.166249
  62 C     6.0000    0    12.011   22.752303   25.662481   35.526851
  63 C     6.0000    0    12.011   25.038871   23.923933   35.054420
  64 C     6.0000    0    12.011   24.094008   21.864131   33.240283
  65 H     1.0000    0     1.008   21.183830   22.620022   30.670255
  66 H     1.0000    0     1.008   19.974405   20.598015   33.221385
  67 H     1.0000    0     1.008   18.897261   24.188495   35.545749
  68 H     1.0000    0     1.008   19.577563   25.964837   32.862337
  69 H     1.0000    0     1.008   22.336563   25.945940   37.529961
  70 H     1.0000    0     1.008   23.338118   27.571104   34.846550
  71 H     1.0000    0     1.008   25.700275   22.997967   36.906351
  72 H     1.0000    0     1.008   26.512858   25.019974   34.430810
  73 H     1.0000    0     1.008   24.094008   20.012200   34.033968
  74 H     1.0000    0     1.008   25.341227   21.656261   31.577324
  75 C     6.0000    0    12.011   44.011722   25.870351   40.893674
  76 C     6.0000    0    12.011   46.184907   24.150700   41.630667
  77 C     6.0000    0    12.011   45.240044   21.448392   41.044852
  78 C     6.0000    0    12.011   42.443249   21.731851   40.307858
  79 C     6.0000    0    12.011   41.536180   24.282981   41.063749
  80 H     1.0000    0     1.008   44.200694   26.966392   39.155125
  81 H     1.0000    0     1.008   43.841646   27.193159   42.367660
  82 H     1.0000    0     1.008   46.789619   24.301878   43.652674
  83 H     1.0000    0     1.008   47.828968   24.698721   40.345653
  84 H     1.0000    0     1.008   45.410119   20.182275   42.594427
  85 H     1.0000    0     1.008   46.241598   20.522426   39.419687
  86 H     1.0000    0     1.008   41.347208   20.276761   41.479489
  87 H     1.0000    0     1.008   42.310968   21.278316   38.266954
  88 H     1.0000    0     1.008   40.969263   24.415262   43.010167
  89 H     1.0000    0     1.008   40.024400   25.057769   39.816530

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.530522786501     0.00000000     0.00000000
 C      2   1   0     1.589276564982   109.20141865     0.00000000
 C      3   2   1     1.514100392973   104.83976909   332.84053555
 C      1   2   3     1.508177708362   103.82282918    26.68813189
 H      1   2   3     1.080231456680   108.24052633   273.51979747
 H      1   2   3     1.077497099764   107.26685336   146.59180791
 H      2   1   3     1.061790939875   107.16111320   252.26366438
 H      2   1   3     1.076893680917   122.24963210   133.80302441
 H      3   2   1     1.098999545041   103.69443316   225.35355689
 H      3   2   1     1.139912277327   116.86642262   108.20546351
 H      4   3   2     1.105486318323   104.56399183   246.91350925
 H      4   3   2     1.109279045146   103.45490666   134.20844496
 H      5   1   2     1.070186899565   114.30010307   104.94989438
 H      5   1   2     1.140964504268   110.06235821   226.97114872
 C      8   2   1     4.729788578784   157.78897307    89.04762854
 C     16   8   2     1.589622596719   109.93266067   132.93608137
 C     17  16   8     1.568629975488   102.54710869   293.85835719
 C     18  17  16     1.591665794066   108.14885737    21.91220709
 C     16   8   2     1.519638114815    45.77576489    33.06409381
 H     16   8   2     1.077450694928    73.05007159   232.40467633
 H     16   8   2     1.120223192047   140.39487866   331.33795612
 H     17  16   8     1.097724920005   106.29129307   175.14277258
 H     17  16   8     1.111035552986   110.25391588    57.52987088
 H     18  17  16     1.074476616777   108.60387538   267.92087359
 H     18  17  16     1.038556690797   119.28554651   148.96771494
 H     19  18  17     1.158792474950   106.57644895   219.53027838
 H     19  18  17     1.077079384261   111.08349805   104.05459741
 H     20  16   8     1.114674840480   103.95496246   225.95132742
 H     20  16   8     1.058772874605   113.37316188   345.43209571
 C     29  20  16     2.937158490787   124.41720725    82.89649564
 C     31  29  20     1.542919310917    78.43284080   227.42330196
 C     32  31  29     1.491442255000   108.54270793   192.12076713
 C     33  32  31     1.529477034806   108.69578791    13.26444850
 C     31  29  20     1.555956297587   146.13078383   125.58934823
 H     31  29  20     1.098817546274    47.93673412    74.99593456
 H     31  29  20     1.064424727259    94.43027085   337.45779179
 H     32  31  29     1.124188596277   109.46500424    73.39745243
 H     32  31  29     1.132519315509   112.05368336   311.67471147
 H     33  32  31     1.081156787890   120.56613092   243.05202048
 H     33  32  31     1.094394809929   106.06199284   129.73111416
 H     34  33  32     1.077079384261   106.46090634   241.16943404
 H     34  33  32     1.079027339783   113.03235802   117.60125459
 H     35  31  29     1.096950317927   110.62418360   243.52420050
 H     35  31  29     1.031309846748   100.80415311   356.36433480
 C      7   1   2     3.794456482818   124.11046933    84.02222228
 C     46   7   1     1.530065358081    78.66092483   265.77598296
 C     47  46   7     1.488254010577   101.60565759   249.05894819
 C     48  47  46     1.597341541437   113.02185009   342.01959071
 C     49  48  47     1.539123126978   104.36378125    11.58980848
 H     46   7   1     1.085311015332    30.34700364   100.09473134
 H     46   7   1     1.038652973808   113.87276323    13.65057839
 H     47  46   7     1.059292216530   107.78638311   121.29201867
 H     47  46   7     1.045848937467   113.16133756     2.85793804
 H     48  47  46     1.115750868250   108.25672216   211.79988190
 H     48  47  46     1.118481112938   103.71994745    98.23801954
 H     49  48  47     1.113238518917   119.63564177   241.97129099
 H     49  48  47     1.085633455638   106.95820670   124.63535605
 H     50  49  48     1.083974169434   107.65892517   242.74705846
 H     50  49  48     1.064612605599   109.06043280   112.57835441
 C     11   3   2     5.367643803383   165.29387060   197.99301583
 C     61  11   3     1.505257453062    86.52453197   219.45535474
 C     62  61  11     1.523285921946   109.22988467   357.43811212
 C     63  62  61     1.540454478393   109.44055478   357.29841708
 C     64  63  62     1.536131504787   105.63630614     3.23542917
 H     61  11   3     1.094942920887   106.94755257   330.96765939
 H     61  11   3     1.134680571791   126.76488210   105.02628257
 H     62  61  11     1.119687456391   111.56549980   234.94876085
 H     62  61  11     1.098225841983   109.00363528   121.39523875
 H     63  62  61     1.092931836850   110.34422221   231.81808750
 H     63  62  61     1.116154111223   113.74415655   115.20109867
 H     64  63  62     1.150217370761   110.80349599   245.06745460
 H     64  63  62     1.026498904042   108.15471801   128.73223911
 H     65  64  63     1.066208234821   113.95528353   244.73744293
 H     65  64  63     1.105486318323   111.94737017   128.56519785
 C     56  48  47     3.644749648467   167.97295552   275.60156924
 C     76  56  48     1.517464991359   112.85998267   326.09650327
 C     77  76  56     1.546285872664   104.95192401    90.85894463
 C     78  77  76     1.537855649923   105.77313948   353.15484818
 C     79  78  77     1.487581930517   109.32087928   345.38756193
 H     76  56  48     1.092153835318   126.92071724   164.51478088
 H     76  56  48     1.051903037357    42.78160817   237.17611450
 H     77  76  56     1.119687456391   114.79311391   329.35991242
 H     77  76  56     1.141665450121   105.78939786   208.55611914
 H     78  77  76     1.062732327541   113.63848237   232.63826733
 H     78  77  76     1.122764445465   113.86129824   111.11007812
 H     79  78  77     1.146167527022   106.51637978   229.50153670
 H     79  78  77     1.108557621416   106.66166363   111.50795392
 H     80  79  78     1.075081392268   114.00069086   276.83783024
 H     80  79  78     1.115212984142   113.95221654   149.35710214

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.892268908214     0.00000000     0.00000000
 C      2   1   0     3.003297458874   109.20141865     0.00000000
 C      3   2   1     2.861235081981   104.83976909   332.84053555
 C      1   2   3     2.850042830089   103.82282918    26.68813189
 H      1   2   3     2.041341614371   108.24052633   273.51979747
 H      1   2   3     2.036174428649   107.26685336   146.59180791
 H      2   1   3     2.006494087842   107.16111320   252.26366438
 H      2   1   3     2.035034132284   122.24963210   133.80302441
 H      3   2   1     2.076808161431   103.69443316   225.35355689
 H      3   2   1     2.154122020842   116.86642262   108.20546351
 H      4   3   2     2.089066386428   104.56399183   246.91350925
 H      4   3   2     2.096233601424   103.45490666   134.20844496
 H      5   1   2     2.022360152288   114.30010307   104.94989438
 H      5   1   2     2.156110441592   110.06235821   226.97114872
 C      8   2   1     8.938005085251   157.78897307    89.04762854
 C     16   8   2     3.003951364092   109.93266067   132.93608137
 C     17  16   8     2.964281059132   102.54710869   293.85835719
 C     18  17  16     3.007812447515   108.14885737    21.91220709
 C     16   8   2     2.871699859670    45.77576489    33.06409381
 H     16   8   2     2.036086736216    73.05007159   232.40467633
 H     16   8   2     2.116915041836   140.39487866   331.33795612
 H     17  16   8     2.074399469190   106.29129307   175.14277258
 H     17  16   8     2.099552920194   110.25391588    57.52987088
 H     18  17  16     2.030466543010   108.60387538   267.92087359
 H     18  17  16     1.962587720159   119.28554651   148.96771494
 H     19  18  17     2.189800423704   106.57644895   219.53027838
 H     19  18  17     2.035385060746   111.08349805   104.05459741
 H     20  16   8     2.106430176880   103.95496246   225.95132742
 H     20  16   8     2.000790771029   113.37316188   345.43209571
 C     29  20  16     5.550425159508   124.41720725    82.89649564
 C     31  29  20     2.915694944371    78.43284080   227.42330196
 C     32  31  29     2.818417406508   108.54270793   192.12076713
 C     33  32  31     2.890292723906   108.69578791    13.26444850
 C     31  29  20     2.940331278789   146.13078383   125.58934823
 H     31  29  20     2.076464233606    47.93673412    74.99593456
 H     31  29  20     2.011471224693    94.43027085   337.45779179
 H     32  31  29     2.124408569842   109.46500424    73.39745243
 H     32  31  29     2.140151347687   112.05368336   311.67471147
 H     33  32  31     2.043090236942   120.56613092   243.05202048
 H     33  32  31     2.068106473151   106.06199284   129.73111416
 H     34  33  32     2.035385060746   106.46090634   241.16943404
 H     34  33  32     2.039066163204   113.03235802   117.60125459
 H     35  31  29     2.072935683400   110.62418360   243.52420050
 H     35  31  29     1.948893169571   100.80415311   356.36433480
 C      7   1   2     7.170483579608   124.11046933    84.02222228
 C     46   7   1     2.891404493774    78.66092483   265.77598296
 C     47  46   7     2.812392497701   101.60565759   249.05894819
 C     48  47  46     3.018538055651   113.02185009   342.01959071
 C     49  48  47     2.908521196374   104.36378125    11.58980848
 H     46   7   1     2.050940589105    30.34700364   100.09473134
 H     46   7   1     1.962769668680   113.87276323    13.65057839
 H     47  46   7     2.001772185035   107.78638311   121.29201867
 H     47  46   7     1.976368069264   113.16133756     2.85793804
 H     48  47  46     2.108463574677   108.25672216   211.79988190
 H     48  47  46     2.113622989417   103.71994745    98.23801954
 H     49  48  47     2.103715922485   119.63564177   241.97129099
 H     49  48  47     2.051549912978   106.95820670   124.63535605
 H     50  49  48     2.048414316475   107.65892517   242.74705846
 H     50  49  48     2.011826263302   109.06043280   112.57835441
 C     11   3   2    10.143376772834   165.29387060   197.99301583
 C     61  11   3     2.844524347332    86.52453197   219.45535474
 C     62  61  11     2.878593216136   109.22988467   357.43811212
 C     63  62  61     2.911037085935   109.44055478   357.29841708
 C     64  63  62     2.902867849736   105.63630614     3.23542917
 H     61  11   3     2.069142252752   106.94755257   330.96765939
 H     61  11   3     2.144235530166   126.76488210   105.02628257
 H     62  61  11     2.115902648166   111.56549980   234.94876085
 H     62  61  11     2.075346074544   109.00363528   121.39523875
 H     63  62  61     2.065341854690   110.34422221   231.81808750
 H     63  62  61     2.109225593462   113.74415655   115.20109867
 H     64  63  62     2.173595825217   110.80349599   245.06745460
 H     64  63  62     1.939801805410   108.15471801   128.73223911
 H     65  64  63     2.014841565543   113.95528353   244.73744293
 H     65  64  63     2.089066386428   111.94737017   128.56519785
 C     56  48  47     6.887578662308   167.97295552   275.60156924
 C     76  56  48     2.867593251482   112.85998267   326.09650327
 C     77  76  56     2.922056824086   104.95192401    90.85894463
 C     78  77  76     2.906126011858   105.77313948   353.15484818
 C     79  78  77     2.811122450447   109.32087928   345.38756193
 H     76  56  48     2.063871644863   126.92071724   164.51478088
 H     76  56  48     1.987808660044    42.78160817   237.17611450
 H     77  76  56     2.115902648166   114.79311391   329.35991242
 H     77  76  56     2.157435037289   105.78939786   208.55611914
 H     78  77  76     2.008273052717   113.63848237   232.63826733
 H     78  77  76     2.121717314833   113.86129824   111.11007812
 H     79  78  77     2.165942729666   106.51637978   229.50153670
 H     79  78  77     2.094870308148   106.66166363   111.50795392
 H     80  79  78     2.031609403060   114.00069086   276.83783024
 H     80  79  78     2.107447121022   113.95221654   149.35710214

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     78689
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    142955
          la=0 lb=0:  27605 shell pairs
          la=1 lb=0:  24861 shell pairs
          la=1 lb=1:   5673 shell pairs
          la=2 lb=0:   9073 shell pairs
          la=2 lb=1:   4069 shell pairs
          la=2 lb=2:    761 shell pairs
          la=3 lb=0:   4111 shell pairs
          la=3 lb=1:   1785 shell pairs
          la=3 lb=2:    620 shell pairs
          la=3 lb=3:    131 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2887.194919171849 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 114.5 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2887.1949191718 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.786e-05
Time for diagonalization                   ...    0.248 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.234 sec
Total time needed                          ...    0.493 sec

Time for model grid setup =    0.801 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.7 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                  ...    46828
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
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                  ...    95411
Total number of batches                      ...     1532
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1060
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   205861
Total number of batches                      ...     3263
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2287
UseSFitting                                  ... on

Time for X-Grid setup             =    4.074 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4088391467   0.000000000000 0.03715537  0.00042421  0.2182746 0.7000
  1  -1170.0478148784  -0.638975731640 0.02999094  0.00034109  0.1626529 0.7000
                               ***Turning on DIIS***
  2  -1170.4251511388  -0.377336260461 0.02191560  0.00022847  0.1207043 0.7000
  3  -1174.7736204330  -4.348469294147 0.05429240  0.00049785  0.0890681 0.0000
  4  -1170.9812612127   3.792359220250 0.00491685  0.00008998  0.0083294 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  -1171.22497734  -0.2437161313  0.001018  0.001018  0.002263  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19772278   0.0272545657  0.000350  0.000436  0.005697  0.000041
  7  -1171.19785155  -0.0001287707  0.000154  0.000304  0.000959  0.000015
  8  -1171.19787109  -0.0000195374  0.000057  0.000052  0.000633  0.000004
  9  -1171.19787229  -0.0000011990  0.000014  0.000010  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.495956513 Eh
New exchange energy                            =   -177.496157620 Eh
Exchange energy change after final integration =     -0.000201107 Eh
Total energy after final integration           =  -1171.198073380 Eh
Final COS-X integration done in                =    43.128 sec

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

Total Energy       :        -1171.19807338 Eh          -31869.91981 eV

Components:
Nuclear Repulsion  :         2887.19491917 Eh           78564.56790 eV
Electronic Energy  :        -4058.39299255 Eh         -110434.48771 eV
One Electron Energy:        -7327.09618465 Eh         -199380.42349 eV
Two Electron Energy:         3268.70319210 Eh           88945.93578 eV
Max COSX asymmetry :            0.00000562 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.65205763 Eh          -63719.59193 eV
Kinetic Energy     :         1170.45398425 Eh           31849.67212 eV
Virial Ratio       :            2.00063573


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

  Last Energy change         ...    1.2843e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.9976e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0428e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1238e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2311e-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     -11.221048      -305.3402 
   1   2.0000     -11.219807      -305.3065 
   2   2.0000     -11.219707      -305.3038 
   3   2.0000     -11.218828      -305.2798 
   4   2.0000     -11.218553      -305.2724 
   5   2.0000     -11.216451      -305.2151 
   6   2.0000     -11.215852      -305.1988 
   7   2.0000     -11.215636      -305.1930 
   8   2.0000     -11.214606      -305.1649 
   9   2.0000     -11.214557      -305.1636 
  10   2.0000     -11.213100      -305.1240 
  11   2.0000     -11.211212      -305.0726 
  12   2.0000     -11.210950      -305.0654 
  13   2.0000     -11.210328      -305.0485 
  14   2.0000     -11.209783      -305.0337 
  15   2.0000     -11.209744      -305.0327 
  16   2.0000     -11.209614      -305.0291 
  17   2.0000     -11.208998      -305.0123 
  18   2.0000     -11.208962      -305.0114 
  19   2.0000     -11.208003      -304.9853 
  20   2.0000     -11.207685      -304.9766 
  21   2.0000     -11.206870      -304.9544 
  22   2.0000     -11.206833      -304.9534 
  23   2.0000     -11.206191      -304.9359 
  24   2.0000     -11.204901      -304.9009 
  25   2.0000     -11.204217      -304.8822 
  26   2.0000     -11.204209      -304.8820 
  27   2.0000     -11.204104      -304.8792 
  28   2.0000     -11.197974      -304.7124 
  29   2.0000     -11.194387      -304.6148 
  30   2.0000      -1.119031       -30.4504 
  31   2.0000      -1.109451       -30.1897 
  32   2.0000      -1.107500       -30.1366 
  33   2.0000      -1.107427       -30.1346 
  34   2.0000      -1.102990       -30.0139 
  35   2.0000      -1.095884       -29.8205 
  36   2.0000      -0.977277       -26.5931 
  37   2.0000      -0.972252       -26.4563 
  38   2.0000      -0.969857       -26.3911 
  39   2.0000      -0.965079       -26.2611 
  40   2.0000      -0.962881       -26.2013 
  41   2.0000      -0.960908       -26.1476 
  42   2.0000      -0.959384       -26.1062 
  43   2.0000      -0.955976       -26.0134 
  44   2.0000      -0.950715       -25.8703 
  45   2.0000      -0.949940       -25.8492 
  46   2.0000      -0.947224       -25.7753 
  47   2.0000      -0.939689       -25.5702 
  48   2.0000      -0.784096       -21.3363 
  49   2.0000      -0.778219       -21.1764 
  50   2.0000      -0.776298       -21.1241 
  51   2.0000      -0.774206       -21.0672 
  52   2.0000      -0.772057       -21.0087 
  53   2.0000      -0.771123       -20.9833 
  54   2.0000      -0.770074       -20.9548 
  55   2.0000      -0.765272       -20.8241 
  56   2.0000      -0.762690       -20.7539 
  57   2.0000      -0.761096       -20.7105 
  58   2.0000      -0.760804       -20.7025 
  59   2.0000      -0.754392       -20.5280 
  60   2.0000      -0.664550       -18.0833 
  61   2.0000      -0.660856       -17.9828 
  62   2.0000      -0.653949       -17.7949 
  63   2.0000      -0.650653       -17.7052 
  64   2.0000      -0.650384       -17.6979 
  65   2.0000      -0.648679       -17.6515 
  66   2.0000      -0.640088       -17.4177 
  67   2.0000      -0.639374       -17.3983 
  68   2.0000      -0.637371       -17.3438 
  69   2.0000      -0.633879       -17.2487 
  70   2.0000      -0.627485       -17.0747 
  71   2.0000      -0.625592       -17.0232 
  72   2.0000      -0.592647       -16.1267 
  73   2.0000      -0.584794       -15.9131 
  74   2.0000      -0.581760       -15.8305 
  75   2.0000      -0.577346       -15.7104 
  76   2.0000      -0.574433       -15.6311 
  77   2.0000      -0.573345       -15.6015 
  78   2.0000      -0.570467       -15.5232 
  79   2.0000      -0.570286       -15.5183 
  80   2.0000      -0.566961       -15.4278 
  81   2.0000      -0.565104       -15.3773 
  82   2.0000      -0.561034       -15.2665 
  83   2.0000      -0.555514       -15.1163 
  84   2.0000      -0.493728       -13.4350 
  85   2.0000      -0.491504       -13.3745 
  86   2.0000      -0.489386       -13.3169 
  87   2.0000      -0.485533       -13.2120 
  88   2.0000      -0.483399       -13.1540 
  89   2.0000      -0.482460       -13.1284 
  90   2.0000      -0.481956       -13.1147 
  91   2.0000      -0.480249       -13.0683 
  92   2.0000      -0.477667       -12.9980 
  93   2.0000      -0.475920       -12.9504 
  94   2.0000      -0.475810       -12.9475 
  95   2.0000      -0.475124       -12.9288 
  96   2.0000      -0.470620       -12.8062 
  97   2.0000      -0.464791       -12.6476 
  98   2.0000      -0.463769       -12.6198 
  99   2.0000      -0.462460       -12.5842 
 100   2.0000      -0.461761       -12.5652 
 101   2.0000      -0.459600       -12.5063 
 102   2.0000      -0.457238       -12.4421 
 103   2.0000      -0.453939       -12.3523 
 104   2.0000      -0.453319       -12.3354 
 105   2.0000      -0.452488       -12.3128 
 106   2.0000      -0.451410       -12.2835 
 107   2.0000      -0.449745       -12.2382 
 108   2.0000      -0.449026       -12.2186 
 109   2.0000      -0.445995       -12.1362 
 110   2.0000      -0.443994       -12.0817 
 111   2.0000      -0.441955       -12.0262 
 112   2.0000      -0.439106       -11.9487 
 113   2.0000      -0.436963       -11.8904 
 114   2.0000      -0.435439       -11.8489 
 115   2.0000      -0.434829       -11.8323 
 116   2.0000      -0.434623       -11.8267 
 117   2.0000      -0.431824       -11.7505 
 118   2.0000      -0.429949       -11.6995 
 119   2.0000      -0.423545       -11.5253 
 120   0.0000       0.103198         2.8082 
 121   0.0000       0.118289         3.2188 
 122   0.0000       0.125633         3.4186 
 123   0.0000       0.129487         3.5235 
 124   0.0000       0.136620         3.7176 
 125   0.0000       0.139166         3.7869 
 126   0.0000       0.150879         4.1056 
 127   0.0000       0.152451         4.1484 
 128   0.0000       0.155606         4.2342 
 129   0.0000       0.159469         4.3394 
 130   0.0000       0.162713         4.4276 
 131   0.0000       0.163698         4.4545 
 132   0.0000       0.167043         4.5455 
 133   0.0000       0.171229         4.6594 
 134   0.0000       0.173089         4.7100 
 135   0.0000       0.175943         4.7877 
 136   0.0000       0.176498         4.8028 
 137   0.0000       0.181125         4.9286 
 138   0.0000       0.183265         4.9869 
 139   0.0000       0.185423         5.0456 
 140   0.0000       0.187877         5.1124 
 141   0.0000       0.188967         5.1421 
 142   0.0000       0.192241         5.2312 
 143   0.0000       0.196919         5.3584 
 144   0.0000       0.198200         5.3933 
 145   0.0000       0.201613         5.4862 
 146   0.0000       0.201988         5.4964 
 147   0.0000       0.202975         5.5232 
 148   0.0000       0.207130         5.6363 
 149   0.0000       0.209785         5.7085 
 150   0.0000       0.212402         5.7798 
 151   0.0000       0.214764         5.8440 
 152   0.0000       0.215077         5.8525 
 153   0.0000       0.218971         5.9585 
 154   0.0000       0.225136         6.1263 
 155   0.0000       0.227772         6.1980 
 156   0.0000       0.229004         6.2315 
 157   0.0000       0.237054         6.4506 
 158   0.0000       0.240266         6.5380 
 159   0.0000       0.242624         6.6021 
 160   0.0000       0.243261         6.6195 
 161   0.0000       0.245362         6.6766 
 162   0.0000       0.251985         6.8569 
 163   0.0000       0.256128         6.9696 
 164   0.0000       0.257831         7.0159 
 165   0.0000       0.261555         7.1173 
 166   0.0000       0.263921         7.1817 
 167   0.0000       0.266877         7.2621 
 168   0.0000       0.269438         7.3318 
 169   0.0000       0.270326         7.3560 
 170   0.0000       0.273573         7.4443 
 171   0.0000       0.275451         7.4954 
 172   0.0000       0.277734         7.5575 
 173   0.0000       0.278566         7.5802 
 174   0.0000       0.280971         7.6456 
 175   0.0000       0.284216         7.7339 
 176   0.0000       0.285997         7.7824 
 177   0.0000       0.287001         7.8097 
 178   0.0000       0.290876         7.9151 
 179   0.0000       0.293781         7.9942 
 180   0.0000       0.295554         8.0424 
 181   0.0000       0.298136         8.1127 
 182   0.0000       0.299730         8.1561 
 183   0.0000       0.302475         8.2308 
 184   0.0000       0.302711         8.2372 
 185   0.0000       0.304416         8.2836 
 186   0.0000       0.308228         8.3873 
 187   0.0000       0.310710         8.4549 
 188   0.0000       0.313632         8.5344 
 189   0.0000       0.314189         8.5495 
 190   0.0000       0.317651         8.6437 
 191   0.0000       0.320594         8.7238 
 192   0.0000       0.323261         8.7964 
 193   0.0000       0.326207         8.8766 
 194   0.0000       0.329477         8.9655 
 195   0.0000       0.332783         9.0555 
 196   0.0000       0.334489         9.1019 
 197   0.0000       0.338190         9.2026 
 198   0.0000       0.342065         9.3081 
 199   0.0000       0.344654         9.3785 
 200   0.0000       0.347524         9.4566 
 201   0.0000       0.348537         9.4842 
 202   0.0000       0.351369         9.5612 
 203   0.0000       0.353103         9.6084 
 204   0.0000       0.354452         9.6451 
 205   0.0000       0.362157         9.8548 
 206   0.0000       0.363658         9.8956 
 207   0.0000       0.367599        10.0029 
 208   0.0000       0.370728        10.0880 
 209   0.0000       0.372123        10.1260 
 210   0.0000       0.374904        10.2017 
 211   0.0000       0.377077        10.2608 
 212   0.0000       0.383762        10.4427 
 213   0.0000       0.386852        10.5268 
 214   0.0000       0.387552        10.5458 
 215   0.0000       0.388584        10.5739 
 216   0.0000       0.392648        10.6845 
 217   0.0000       0.396043        10.7769 
 218   0.0000       0.398520        10.8443 
 219   0.0000       0.405788        11.0421 
 220   0.0000       0.408829        11.1248 
 221   0.0000       0.409978        11.1561 
 222   0.0000       0.411430        11.1956 
 223   0.0000       0.415084        11.2950 
 224   0.0000       0.419922        11.4267 
 225   0.0000       0.424717        11.5571 
 226   0.0000       0.427528        11.6336 
 227   0.0000       0.437211        11.8971 
 228   0.0000       0.439649        11.9635 
 229   0.0000       0.443251        12.0615 
 230   0.0000       0.444077        12.0840 
 231   0.0000       0.448186        12.1958 
 232   0.0000       0.454925        12.3791 
 233   0.0000       0.462079        12.5738 
 234   0.0000       0.463012        12.5992 
 235   0.0000       0.466600        12.6968 
 236   0.0000       0.468118        12.7381 
 237   0.0000       0.475223        12.9315 
 238   0.0000       0.477650        12.9975 
 239   0.0000       0.480508        13.0753 
 240   0.0000       0.485102        13.2003 
 241   0.0000       0.488491        13.2925 
 242   0.0000       0.489502        13.3200 
 243   0.0000       0.497376        13.5343 
 244   0.0000       0.501174        13.6376 
 245   0.0000       0.501781        13.6541 
 246   0.0000       0.503342        13.6966 
 247   0.0000       0.506242        13.7756 
 248   0.0000       0.508789        13.8449 
 249   0.0000       0.509911        13.8754 
 250   0.0000       0.514033        13.9876 
 251   0.0000       0.517814        14.0904 
 252   0.0000       0.522558        14.2195 
 253   0.0000       0.526125        14.3166 
 254   0.0000       0.530655        14.4398 
 255   0.0000       0.532385        14.4869 
 256   0.0000       0.536102        14.5881 
 257   0.0000       0.538451        14.6520 
 258   0.0000       0.540476        14.7071 
 259   0.0000       0.542423        14.7601 
 260   0.0000       0.543510        14.7897 
 261   0.0000       0.546372        14.8675 
 262   0.0000       0.553760        15.0686 
 263   0.0000       0.555035        15.1033 
 264   0.0000       0.555946        15.1281 
 265   0.0000       0.560543        15.2532 
 266   0.0000       0.561179        15.2705 
 267   0.0000       0.562525        15.3071 
 268   0.0000       0.565209        15.3801 
 269   0.0000       0.569756        15.5038 
 270   0.0000       0.570896        15.5349 
 271   0.0000       0.571467        15.5504 
 272   0.0000       0.574466        15.6320 
 273   0.0000       0.575895        15.6709 
 274   0.0000       0.576761        15.6945 
 275   0.0000       0.580138        15.7863 
 276   0.0000       0.582534        15.8516 
 277   0.0000       0.583936        15.8897 
 278   0.0000       0.585165        15.9232 
 279   0.0000       0.587737        15.9931 
 280   0.0000       0.591980        16.1086 
 281   0.0000       0.594874        16.1873 
 282   0.0000       0.597171        16.2499 
 283   0.0000       0.597651        16.2629 
 284   0.0000       0.597922        16.2703 
 285   0.0000       0.600901        16.3514 
 286   0.0000       0.602078        16.3834 
 287   0.0000       0.603873        16.4322 
 288   0.0000       0.604696        16.4546 
 289   0.0000       0.607442        16.5293 
 290   0.0000       0.609410        16.5829 
 291   0.0000       0.610739        16.6190 
 292   0.0000       0.613930        16.7059 
 293   0.0000       0.614765        16.7286 
 294   0.0000       0.618128        16.8201 
 295   0.0000       0.618588        16.8326 
 296   0.0000       0.619975        16.8704 
 297   0.0000       0.622079        16.9276 
 298   0.0000       0.623550        16.9677 
 299   0.0000       0.627954        17.0875 
 300   0.0000       0.629873        17.1397 
 301   0.0000       0.630831        17.1658 
 302   0.0000       0.632338        17.2068 
 303   0.0000       0.634689        17.2708 
 304   0.0000       0.635327        17.2881 
 305   0.0000       0.639844        17.4110 
 306   0.0000       0.642756        17.4903 
 307   0.0000       0.643645        17.5145 
 308   0.0000       0.644388        17.5347 
 309   0.0000       0.648689        17.6517 
 310   0.0000       0.649660        17.6782 
 311   0.0000       0.652135        17.7455 
 312   0.0000       0.652837        17.7646 
 313   0.0000       0.654372        17.8064 
 314   0.0000       0.661163        17.9912 
 315   0.0000       0.663891        18.0654 
 316   0.0000       0.666761        18.1435 
 317   0.0000       0.668983        18.2040 
 318   0.0000       0.672627        18.3031 
 319   0.0000       0.677364        18.4320 
 320   0.0000       0.682154        18.5624 
 321   0.0000       0.684672        18.6309 
 322   0.0000       0.685879        18.6637 
 323   0.0000       0.686716        18.6865 
 324   0.0000       0.692850        18.8534 
 325   0.0000       0.694427        18.8963 
 326   0.0000       0.695040        18.9130 
 327   0.0000       0.699842        19.0437 
 328   0.0000       0.701165        19.0797 
 329   0.0000       0.704505        19.1706 
 330   0.0000       0.705464        19.1967 
 331   0.0000       0.710494        19.3335 
 332   0.0000       0.711525        19.3616 
 333   0.0000       0.715938        19.4817 
 334   0.0000       0.717583        19.5264 
 335   0.0000       0.718924        19.5629 
 336   0.0000       0.722683        19.6652 
 337   0.0000       0.725014        19.7286 
 338   0.0000       0.728412        19.8211 
 339   0.0000       0.729972        19.8635 
 340   0.0000       0.732566        19.9341 
 341   0.0000       0.735393        20.0111 
 342   0.0000       0.737173        20.0595 
 343   0.0000       0.739830        20.1318 
 344   0.0000       0.743877        20.2419 
 345   0.0000       0.748325        20.3629 
 346   0.0000       0.752052        20.4644 
 347   0.0000       0.755235        20.5510 
 348   0.0000       0.759120        20.6567 
 349   0.0000       0.765004        20.8168 
 350   0.0000       0.769158        20.9298 
 351   0.0000       0.776119        21.1193 
 352   0.0000       0.781985        21.2789 
 353   0.0000       0.786618        21.4050 
 354   0.0000       0.790034        21.4979 
 355   0.0000       0.791739        21.5443 
 356   0.0000       0.795204        21.6386 
 357   0.0000       0.801250        21.8031 
 358   0.0000       0.806200        21.9378 
 359   0.0000       0.812017        22.0961 
 360   0.0000       0.815044        22.1785 
 361   0.0000       0.817178        22.2366 
 362   0.0000       0.821676        22.3589 
 363   0.0000       0.824387        22.4327 
 364   0.0000       0.826485        22.4898 
 365   0.0000       0.843362        22.9490 
 366   0.0000       0.846721        23.0405 
 367   0.0000       0.849747        23.1228 
 368   0.0000       0.854900        23.2630 
 369   0.0000       0.857058        23.3217 
 370   0.0000       0.863225        23.4895 
 371   0.0000       0.869469        23.6594 
 372   0.0000       0.870388        23.6845 
 373   0.0000       0.873750        23.7759 
 374   0.0000       0.880561        23.9613 
 375   0.0000       0.882569        24.0159 
 376   0.0000       0.886620        24.1262 
 377   0.0000       0.892426        24.2841 
 378   0.0000       0.896485        24.3946 
 379   0.0000       0.904252        24.6059 
 380   0.0000       0.909976        24.7617 
 381   0.0000       0.913897        24.8684 
 382   0.0000       0.914461        24.8837 
 383   0.0000       0.917566        24.9682 
 384   0.0000       0.922298        25.0970 
 385   0.0000       0.928252        25.2590 
 386   0.0000       0.928991        25.2791 
 387   0.0000       0.933710        25.4075 
 388   0.0000       0.937839        25.5199 
 389   0.0000       0.948143        25.8003 
 390   0.0000       0.960365        26.1329 
 391   0.0000       0.961983        26.1769 
 392   0.0000       0.977176        26.5903 
 393   0.0000       0.989607        26.9286 
 394   0.0000       0.997461        27.1423 
 395   0.0000       1.001165        27.2431 
 396   0.0000       1.042905        28.3789 
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 1066   0.0000       4.079544       111.0100 
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 1069   0.0000       4.088128       111.2436 
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 1079   0.0000       4.153867       113.0325 
 1080   0.0000       4.159477       113.1851 
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 1086   0.0000       4.187339       113.9433 
 1087   0.0000       4.195774       114.1728 
 1088   0.0000       4.199217       114.2665 
 1089   0.0000       4.201369       114.3251 
 1090   0.0000       4.203463       114.3820 
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 1125   0.0000       4.372055       118.9697 
 1126   0.0000       4.373558       119.0106 
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 1129   0.0000       4.382371       119.2504 
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 1133   0.0000       4.420896       120.2987 
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 1135   0.0000       4.425980       120.4370 
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 1146   0.0000       4.506318       122.6232 
 1147   0.0000       4.512351       122.7873 
 1148   0.0000       4.517270       122.9212 
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 1160   0.0000       4.594956       125.0351 
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 1187   0.0000       4.776130       129.9651 
 1188   0.0000       4.783426       130.1636 
 1189   0.0000       4.796726       130.5256 
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 1197   0.0000       4.851851       132.0256 
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 1205   0.0000       4.932304       134.2148 
 1206   0.0000       4.958031       134.9149 
 1207   0.0000       4.967789       135.1804 
 1208   0.0000       5.003202       136.1440 
 1209   0.0000       5.008727       136.2944 
 1210   0.0000       5.028898       136.8433 
 1211   0.0000       5.039046       137.1194 
 1212   0.0000       5.050270       137.4248 
 1213   0.0000       5.061067       137.7186 
 1214   0.0000       5.071213       137.9947 
 1215   0.0000       5.075113       138.1008 
 1216   0.0000       5.088097       138.4542 
 1217   0.0000       5.103883       138.8837 
 1218   0.0000       5.135758       139.7511 
 1219   0.0000       5.144720       139.9949 
 1220   0.0000       5.156780       140.3231 
 1221   0.0000       5.163093       140.4949 
 1222   0.0000       5.163783       140.5137 
 1223   0.0000       5.175814       140.8410 
 1224   0.0000       5.185192       141.0962 
 1225   0.0000       5.198188       141.4499 
 1226   0.0000       5.203794       141.6024 
 1227   0.0000       5.207121       141.6930 
 1228   0.0000       5.224856       142.1756 
 1229   0.0000       5.229009       142.2886 
 1230   0.0000       5.231250       142.3495 
 1231   0.0000       5.233176       142.4020 
 1232   0.0000       5.245105       142.7266 
 1233   0.0000       5.247231       142.7844 
 1234   0.0000       5.252236       142.9206 
 1235   0.0000       5.257075       143.0523 
 1236   0.0000       5.259192       143.1099 
 1237   0.0000       5.262000       143.1863 
 1238   0.0000       5.276581       143.5831 
 1239   0.0000       5.287237       143.8730 
 1240   0.0000       5.293639       144.0472 
 1241   0.0000       5.310849       144.5156 
 1242   0.0000       5.320505       144.7783 
 1243   0.0000       5.325884       144.9247 
 1244   0.0000       5.329666       145.0276 
 1245   0.0000       5.337715       145.2466 
 1246   0.0000       5.340594       145.3250 
 1247   0.0000       5.350907       145.6056 
 1248   0.0000       5.364616       145.9786 
 1249   0.0000       5.374841       146.2569 
 1250   0.0000       5.385117       146.5365 
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 1252   0.0000       5.391120       146.6998 
 1253   0.0000       5.407789       147.1534 
 1254   0.0000       5.413759       147.3159 
 1255   0.0000       5.434021       147.8672 
 1256   0.0000       5.436169       147.9257 
 1257   0.0000       5.439002       148.0028 
 1258   0.0000       5.463715       148.6753 
 1259   0.0000       5.464790       148.7045 
 1260   0.0000      23.242131       632.4505 
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 1262   0.0000      23.321203       634.6022 
 1263   0.0000      23.331022       634.8694 
 1264   0.0000      23.356230       635.5553 
 1265   0.0000      23.370064       635.9318 
 1266   0.0000      23.525218       640.1537 
 1267   0.0000      23.542747       640.6307 
 1268   0.0000      23.551426       640.8669 
 1269   0.0000      23.557813       641.0407 
 1270   0.0000      23.559428       641.0846 
 1271   0.0000      23.574569       641.4966 
 1272   0.0000      23.586101       641.8104 
 1273   0.0000      23.604820       642.3198 
 1274   0.0000      23.619558       642.7209 
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 1276   0.0000      23.633991       643.1136 
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 1286   0.0000      23.738773       645.9649 
 1287   0.0000      23.745106       646.1372 
 1288   0.0000      23.786006       647.2501 
 1289   0.0000      23.796976       647.5486 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.103515
   1 C :   -0.210024
   2 C :   -0.119167
   3 C :   -0.209373
   4 C :   -0.172613
   5 H :    0.078781
   6 H :    0.081166
   7 H :    0.063834
   8 H :    0.099708
   9 H :    0.060868
  10 H :    0.079397
  11 H :    0.088248
  12 H :    0.088393
  13 H :    0.084177
  14 H :    0.089349
  15 C :   -0.167644
  16 C :   -0.169723
  17 C :   -0.153837
  18 C :   -0.186751
  19 C :   -0.134087
  20 H :    0.071310
  21 H :    0.081132
  22 H :    0.082856
  23 H :    0.089272
  24 H :    0.078162
  25 H :    0.091683
  26 H :    0.080635
  27 H :    0.090404
  28 H :    0.084365
  29 H :    0.062967
  30 C :   -0.186028
  31 C :   -0.164420
  32 C :   -0.160432
  33 C :   -0.142178
  34 C :   -0.145340
  35 H :    0.058363
  36 H :    0.068933
  37 H :    0.082221
  38 H :    0.085149
  39 H :    0.094570
  40 H :    0.070382
  41 H :    0.081252
  42 H :    0.085202
  43 H :    0.093644
  44 H :    0.075314
  45 C :   -0.185637
  46 C :   -0.132497
  47 C :   -0.162414
  48 C :   -0.203523
  49 C :   -0.124654
  50 H :    0.079105
  51 H :    0.079156
  52 H :    0.081867
  53 H :    0.071202
  54 H :    0.092757
  55 H :    0.072147
  56 H :    0.100318
  57 H :    0.072602
  58 H :    0.085257
  59 H :    0.078337
  60 C :   -0.153300
  61 C :   -0.164718
  62 C :   -0.149091
  63 C :   -0.178577
  64 C :   -0.175878
  65 H :    0.076432
  66 H :    0.090556
  67 H :    0.079869
  68 H :    0.082948
  69 H :    0.084320
  70 H :    0.076616
  71 H :    0.076279
  72 H :    0.091209
  73 H :    0.078690
  74 H :    0.089586
  75 C :   -0.124034
  76 C :   -0.201443
  77 C :   -0.147891
  78 C :   -0.207225
  79 C :   -0.128114
  80 H :    0.089711
  81 H :    0.070656
  82 H :    0.096567
  83 H :    0.083656
  84 H :    0.084887
  85 H :    0.083538
  86 H :    0.078605
  87 H :    0.089178
  88 H :    0.046258
  89 H :    0.080082
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.252521
   1 C :   -0.240062
   2 C :   -0.256650
   3 C :   -0.237494
   4 C :   -0.221086
   5 H :    0.126639
   6 H :    0.125169
   7 H :    0.118014
   8 H :    0.112096
   9 H :    0.122823
  10 H :    0.120645
  11 H :    0.119477
  12 H :    0.123578
  13 H :    0.112208
  14 H :    0.129338
  15 C :   -0.241011
  16 C :   -0.227211
  17 C :   -0.231201
  18 C :   -0.228270
  19 C :   -0.254092
  20 H :    0.115281
  21 H :    0.125145
  22 H :    0.118875
  23 H :    0.116897
  24 H :    0.119942
  25 H :    0.103842
  26 H :    0.126116
  27 H :    0.111487
  28 H :    0.132692
  29 H :    0.113913
  30 C :   -0.251873
  31 C :   -0.252735
  32 C :   -0.259316
  33 C :   -0.219564
  34 C :   -0.220305
  35 H :    0.117416
  36 H :    0.112089
  37 H :    0.129840
  38 H :    0.129365
  39 H :    0.118915
  40 H :    0.127053
  41 H :    0.119214
  42 H :    0.118378
  43 H :    0.117867
  44 H :    0.110946
  45 C :   -0.229365
  46 C :   -0.254735
  47 C :   -0.242676
  48 C :   -0.233982
  49 C :   -0.229077
  50 H :    0.119093
  51 H :    0.110424
  52 H :    0.115262
  53 H :    0.117937
  54 H :    0.122650
  55 H :    0.128559
  56 H :    0.117584
  57 H :    0.117916
  58 H :    0.121216
  59 H :    0.119688
  60 C :   -0.241109
  61 C :   -0.258566
  62 C :   -0.241412
  63 C :   -0.241451
  64 C :   -0.238543
  65 H :    0.125127
  66 H :    0.126005
  67 H :    0.125950
  68 H :    0.124632
  69 H :    0.120448
  70 H :    0.125012
  71 H :    0.128808
  72 H :    0.104736
  73 H :    0.118560
  74 H :    0.118859
  75 C :   -0.243884
  76 C :   -0.241226
  77 C :   -0.237595
  78 C :   -0.263444
  79 C :   -0.254117
  80 H :    0.118004
  81 H :    0.118162
  82 H :    0.125742
  83 H :    0.131983
  84 H :    0.113367
  85 H :    0.125461
  86 H :    0.131760
  87 H :    0.126507
  88 H :    0.121962
  89 H :    0.127901

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.762792  s :     2.762792
      pz      :     1.015437  p :     3.038767
      px      :     1.009494
      py      :     1.013835
      dz2     :     0.072008  d :     0.407345
      dxz     :     0.101251
      dyz     :     0.085412
      dx2y2   :     0.061235
      dxy     :     0.087440
      f0      :     0.010137  f :     0.043617
      f+1     :     0.004255
      f-1     :     0.006957
      f+2     :     0.005432
      f-2     :     0.005398
      f+3     :     0.003867
      f-3     :     0.007571
  1 C s       :     2.775061  s :     2.775061
      pz      :     0.995337  p :     3.025727
      px      :     1.019847
      py      :     1.010543
      dz2     :     0.081644  d :     0.400724
      dxz     :     0.085960
      dyz     :     0.080732
      dx2y2   :     0.044967
      dxy     :     0.107421
      f0      :     0.006983  f :     0.038549
      f+1     :     0.004125
      f-1     :     0.008016
      f+2     :     0.003698
      f-2     :     0.004731
      f+3     :     0.004572
      f-3     :     0.006425
  2 C s       :     2.788792  s :     2.788792
      pz      :     0.995302  p :     3.025248
      px      :     1.011373
      py      :     1.018574
      dz2     :     0.097825  d :     0.402057
      dxz     :     0.069316
      dyz     :     0.082512
      dx2y2   :     0.109676
      dxy     :     0.042729
      f0      :     0.005386  f :     0.040552
      f+1     :     0.008609
      f-1     :     0.005216
      f+2     :     0.006645
      f-2     :     0.006643
      f+3     :     0.004449
      f-3     :     0.003603
  3 C s       :     2.795554  s :     2.795554
      pz      :     0.997061  p :     3.032066
      px      :     1.015721
      py      :     1.019285
      dz2     :     0.050425  d :     0.371930
      dxz     :     0.091334
      dyz     :     0.096922
      dx2y2   :     0.051082
      dxy     :     0.082167
      f0      :     0.005251  f :     0.037944
      f+1     :     0.005431
      f-1     :     0.007014
      f+2     :     0.004062
      f-2     :     0.005559
      f+3     :     0.005588
      f-3     :     0.005041
  4 C s       :     2.789761  s :     2.789761
      pz      :     1.000525  p :     3.015928
      px      :     1.016933
      py      :     0.998471
      dz2     :     0.107411  d :     0.378340
      dxz     :     0.080823
      dyz     :     0.074170
      dx2y2   :     0.089865
      dxy     :     0.026071
      f0      :     0.006217  f :     0.037057
      f+1     :     0.007377
      f-1     :     0.006909
      f+2     :     0.004112
      f-2     :     0.006908
      f+3     :     0.003260
      f-3     :     0.002275
  5 H s       :     0.813884  s :     0.813884
      pz      :     0.014581  p :     0.059477
      px      :     0.022569
      py      :     0.022327
  6 H s       :     0.812842  s :     0.812842
      pz      :     0.019949  p :     0.061990
      px      :     0.027189
      py      :     0.014852
  7 H s       :     0.817705  s :     0.817705
      pz      :     0.016037  p :     0.064280
      px      :     0.024015
      py      :     0.024228
  8 H s       :     0.825876  s :     0.825876
      pz      :     0.022040  p :     0.062028
      px      :     0.023023
      py      :     0.016966
  9 H s       :     0.819102  s :     0.819102
      pz      :     0.016028  p :     0.058075
      px      :     0.013473
      py      :     0.028575
 10 H s       :     0.826266  s :     0.826266
      pz      :     0.009899  p :     0.053089
      px      :     0.032763
      py      :     0.010427
 11 H s       :     0.822290  s :     0.822290
      pz      :     0.022039  p :     0.058233
      px      :     0.015508
      py      :     0.020687
 12 H s       :     0.819303  s :     0.819303
      pz      :     0.016055  p :     0.057119
      px      :     0.021777
      py      :     0.019287
 13 H s       :     0.824298  s :     0.824298
      pz      :     0.013919  p :     0.063494
      px      :     0.035339
      py      :     0.014236
 14 H s       :     0.819355  s :     0.819355
      pz      :     0.009772  p :     0.051307
      px      :     0.011287
      py      :     0.030247
 15 C s       :     2.783160  s :     2.783160
      pz      :     1.016214  p :     3.023092
      px      :     1.009594
      py      :     0.997284
      dz2     :     0.045016  d :     0.395461
      dxz     :     0.104685
      dyz     :     0.064045
      dx2y2   :     0.093803
      dxy     :     0.087912
      f0      :     0.002892  f :     0.039298
      f+1     :     0.005923
      f-1     :     0.005440
      f+2     :     0.004607
      f-2     :     0.004479
      f+3     :     0.009734
      f-3     :     0.006222
 16 C s       :     2.798215  s :     2.798215
      pz      :     1.022573  p :     3.027124
      px      :     1.004672
      py      :     0.999879
      dz2     :     0.090575  d :     0.366126
      dxz     :     0.053084
      dyz     :     0.051232
      dx2y2   :     0.080605
      dxy     :     0.090630
      f0      :     0.004749  f :     0.035745
      f+1     :     0.002887
      f-1     :     0.002368
      f+2     :     0.006624
      f-2     :     0.005877
      f+3     :     0.006400
      f-3     :     0.006841
 17 C s       :     2.780021  s :     2.780021
      pz      :     1.036502  p :     3.039167
      px      :     1.004732
      py      :     0.997933
      dz2     :     0.063595  d :     0.375989
      dxz     :     0.059119
      dyz     :     0.068116
      dx2y2   :     0.075259
      dxy     :     0.109900
      f0      :     0.004347  f :     0.036025
      f+1     :     0.004229
      f-1     :     0.003907
      f+2     :     0.003218
      f-2     :     0.005285
      f+3     :     0.006614
      f-3     :     0.008426
 18 C s       :     2.796852  s :     2.796852
      pz      :     1.018180  p :     3.019285
      px      :     1.002671
      py      :     0.998433
      dz2     :     0.042473  d :     0.375572
      dxz     :     0.103299
      dyz     :     0.050485
      dx2y2   :     0.090459
      dxy     :     0.088856
      f0      :     0.003858  f :     0.036562
      f+1     :     0.004026
      f-1     :     0.003006
      f+2     :     0.004639
      f-2     :     0.004863
      f+3     :     0.007311
      f-3     :     0.008858
 19 C s       :     2.770247  s :     2.770247
      pz      :     1.017835  p :     3.042999
      px      :     1.015683
      py      :     1.009480
      dz2     :     0.053463  d :     0.399397
      dxz     :     0.063989
      dyz     :     0.084984
      dx2y2   :     0.093979
      dxy     :     0.102982
      f0      :     0.004238  f :     0.041449
      f+1     :     0.004880
      f-1     :     0.003526
      f+2     :     0.004558
      f-2     :     0.006206
      f+3     :     0.010062
      f-3     :     0.007977
 20 H s       :     0.823048  s :     0.823048
      pz      :     0.026960  p :     0.061670
      px      :     0.017671
      py      :     0.017039
 21 H s       :     0.820750  s :     0.820750
      pz      :     0.024575  p :     0.054106
      px      :     0.018280
      py      :     0.011251
 22 H s       :     0.822529  s :     0.822529
      pz      :     0.016665  p :     0.058596
      px      :     0.023605
      py      :     0.018325
 23 H s       :     0.826621  s :     0.826621
      pz      :     0.033631  p :     0.056482
      px      :     0.011079
      py      :     0.011772
 24 H s       :     0.818138  s :     0.818138
      pz      :     0.031688  p :     0.061920
      px      :     0.013621
      py      :     0.016610
 25 H s       :     0.827301  s :     0.827301
      pz      :     0.020729  p :     0.068856
      px      :     0.022781
      py      :     0.025346
 26 H s       :     0.824876  s :     0.824876
      pz      :     0.025449  p :     0.049007
      px      :     0.013943
      py      :     0.009615
 27 H s       :     0.826445  s :     0.826445
      pz      :     0.025262  p :     0.062069
      px      :     0.023518
      py      :     0.013289
 28 H s       :     0.811946  s :     0.811946
      pz      :     0.028964  p :     0.055362
      px      :     0.012098
      py      :     0.014300
 29 H s       :     0.822152  s :     0.822152
      pz      :     0.023552  p :     0.063935
      px      :     0.015960
      py      :     0.024422
 30 C s       :     2.773061  s :     2.773061
      pz      :     1.008049  p :     3.038077
      px      :     1.019551
      py      :     1.010478
      dz2     :     0.083671  d :     0.401364
      dxz     :     0.082540
      dyz     :     0.080986
      dx2y2   :     0.083909
      dxy     :     0.070258
      f0      :     0.004027  f :     0.039370
      f+1     :     0.005515
      f-1     :     0.006775
      f+2     :     0.006844
      f-2     :     0.005539
      f+3     :     0.005612
      f-3     :     0.005059
 31 C s       :     2.775733  s :     2.775733
      pz      :     1.008616  p :     3.016916
      px      :     1.007488
      py      :     1.000812
      dz2     :     0.068087  d :     0.417127
      dxz     :     0.094048
      dyz     :     0.102606
      dx2y2   :     0.048906
      dxy     :     0.103480
      f0      :     0.008054  f :     0.042959
      f+1     :     0.004643
      f-1     :     0.006320
      f+2     :     0.006713
      f-2     :     0.006105
      f+3     :     0.005604
      f-3     :     0.005522
 32 C s       :     2.760309  s :     2.760309
      pz      :     1.007414  p :     3.030204
      px      :     1.010987
      py      :     1.011803
      dz2     :     0.103738  d :     0.424158
      dxz     :     0.033720
      dyz     :     0.088486
      dx2y2   :     0.120529
      dxy     :     0.077685
      f0      :     0.004581  f :     0.044644
      f+1     :     0.005807
      f-1     :     0.006540
      f+2     :     0.006073
      f-2     :     0.006890
      f+3     :     0.008673
      f-3     :     0.006080
 33 C s       :     2.779934  s :     2.779934
      pz      :     1.008702  p :     3.025363
      px      :     1.002550
      py      :     1.014111
      dz2     :     0.062956  d :     0.376220
      dxz     :     0.068121
      dyz     :     0.080026
      dx2y2   :     0.069265
      dxy     :     0.095851
      f0      :     0.003699  f :     0.038047
      f+1     :     0.005232
      f-1     :     0.005080
      f+2     :     0.005830
      f-2     :     0.005232
      f+3     :     0.004878
      f-3     :     0.008097
 34 C s       :     2.780597  s :     2.780597
      pz      :     1.012790  p :     3.034651
      px      :     1.016607
      py      :     1.005254
      dz2     :     0.049576  d :     0.368224
      dxz     :     0.075974
      dyz     :     0.095783
      dx2y2   :     0.101329
      dxy     :     0.045563
      f0      :     0.005011  f :     0.036834
      f+1     :     0.003503
      f-1     :     0.006280
      f+2     :     0.005514
      f-2     :     0.004552
      f+3     :     0.006834
      f-3     :     0.005139
 35 H s       :     0.823389  s :     0.823389
      pz      :     0.014441  p :     0.059194
      px      :     0.031306
      py      :     0.013447
 36 H s       :     0.823718  s :     0.823718
      pz      :     0.030261  p :     0.064193
      px      :     0.019735
      py      :     0.014196
 37 H s       :     0.817062  s :     0.817062
      pz      :     0.016311  p :     0.053097
      px      :     0.019230
      py      :     0.017557
 38 H s       :     0.818967  s :     0.818967
      pz      :     0.017220  p :     0.051668
      px      :     0.017969
      py      :     0.016480
 39 H s       :     0.820657  s :     0.820657
      pz      :     0.013754  p :     0.060428
      px      :     0.034405
      py      :     0.012268
 40 H s       :     0.815503  s :     0.815503
      pz      :     0.029315  p :     0.057444
      px      :     0.013865
      py      :     0.014264
 41 H s       :     0.819590  s :     0.819590
      pz      :     0.015687  p :     0.061197
      px      :     0.026419
      py      :     0.019091
 42 H s       :     0.820604  s :     0.820604
      pz      :     0.028745  p :     0.061018
      px      :     0.016563
      py      :     0.015710
 43 H s       :     0.823483  s :     0.823483
      pz      :     0.023578  p :     0.058650
      px      :     0.011804
      py      :     0.023268
 44 H s       :     0.818302  s :     0.818302
      pz      :     0.019297  p :     0.070752
      px      :     0.033583
      py      :     0.017872
 45 C s       :     2.765997  s :     2.765997
      pz      :     1.005158  p :     3.022382
      px      :     1.012742
      py      :     1.004482
      dz2     :     0.068767  d :     0.400203
      dxz     :     0.066641
      dyz     :     0.099968
      dx2y2   :     0.076266
      dxy     :     0.088560
      f0      :     0.004793  f :     0.040783
      f+1     :     0.004407
      f-1     :     0.007753
      f+2     :     0.005300
      f-2     :     0.005471
      f+3     :     0.006546
      f-3     :     0.006514
 46 C s       :     2.748708  s :     2.748708
      pz      :     1.013015  p :     3.039452
      px      :     1.015738
      py      :     1.010699
      dz2     :     0.099115  d :     0.420695
      dxz     :     0.054570
      dyz     :     0.060663
      dx2y2   :     0.112662
      dxy     :     0.093685
      f0      :     0.006606  f :     0.045881
      f+1     :     0.003139
      f-1     :     0.003537
      f+2     :     0.008683
      f-2     :     0.006568
      f+3     :     0.010293
      f-3     :     0.007054
 47 C s       :     2.781213  s :     2.781213
      pz      :     0.994876  p :     3.009246
      px      :     1.016520
      py      :     0.997850
      dz2     :     0.072469  d :     0.411316
      dxz     :     0.114806
      dyz     :     0.049993
      dx2y2   :     0.106707
      dxy     :     0.067341
      f0      :     0.003680  f :     0.040902
      f+1     :     0.008471
      f-1     :     0.004252
      f+2     :     0.005455
      f-2     :     0.005197
      f+3     :     0.008244
      f-3     :     0.005603
 48 C s       :     2.790254  s :     2.790254
      pz      :     1.009526  p :     3.030653
      px      :     1.010392
      py      :     1.010734
      dz2     :     0.081776  d :     0.375459
      dxz     :     0.045704
      dyz     :     0.085654
      dx2y2   :     0.093644
      dxy     :     0.068681
      f0      :     0.004863  f :     0.037616
      f+1     :     0.003307
      f-1     :     0.005466
      f+2     :     0.005121
      f-2     :     0.006084
      f+3     :     0.005760
      f-3     :     0.007017
 49 C s       :     2.777489  s :     2.777489
      pz      :     1.008006  p :     3.031395
      px      :     1.009327
      py      :     1.014062
      dz2     :     0.082872  d :     0.379772
      dxz     :     0.078028
      dyz     :     0.055277
      dx2y2   :     0.067347
      dxy     :     0.096248
      f0      :     0.004934  f :     0.040421
      f+1     :     0.006620
      f-1     :     0.003676
      f+2     :     0.005529
      f-2     :     0.006660
      f+3     :     0.005463
      f-3     :     0.007539
 50 H s       :     0.821342  s :     0.821342
      pz      :     0.026133  p :     0.059565
      px      :     0.014233
      py      :     0.019199
 51 H s       :     0.821911  s :     0.821911
      pz      :     0.018860  p :     0.067665
      px      :     0.030475
      py      :     0.018330
 52 H s       :     0.821602  s :     0.821602
      pz      :     0.016905  p :     0.063136
      px      :     0.029997
      py      :     0.016234
 53 H s       :     0.816659  s :     0.816659
      pz      :     0.035307  p :     0.065405
      px      :     0.014676
      py      :     0.015421
 54 H s       :     0.822268  s :     0.822268
      pz      :     0.011920  p :     0.055081
      px      :     0.012473
      py      :     0.030689
 55 H s       :     0.817073  s :     0.817073
      pz      :     0.025202  p :     0.054368
      px      :     0.017689
      py      :     0.011477
 56 H s       :     0.825997  s :     0.825997
      pz      :     0.030437  p :     0.056419
      px      :     0.012164
      py      :     0.013818
 57 H s       :     0.821985  s :     0.821985
      pz      :     0.015486  p :     0.060099
      px      :     0.030620
      py      :     0.013993
 58 H s       :     0.818769  s :     0.818769
      pz      :     0.030339  p :     0.060015
      px      :     0.016785
      py      :     0.012891
 59 H s       :     0.816793  s :     0.816793
      pz      :     0.016643  p :     0.063519
      px      :     0.022953
      py      :     0.023923
 60 C s       :     2.782647  s :     2.782647
      pz      :     1.017470  p :     3.020036
      px      :     0.990410
      py      :     1.012156
      dz2     :     0.105900  d :     0.397138
      dxz     :     0.051921
      dyz     :     0.048608
      dx2y2   :     0.083787
      dxy     :     0.106923
      f0      :     0.005249  f :     0.041288
      f+1     :     0.003143
      f-1     :     0.005382
      f+2     :     0.007686
      f-2     :     0.005725
      f+3     :     0.007922
      f-3     :     0.006181
 61 C s       :     2.769965  s :     2.769965
      pz      :     1.013294  p :     3.025980
      px      :     0.993797
      py      :     1.018889
      dz2     :     0.051536  d :     0.419205
      dxz     :     0.108240
      dyz     :     0.086779
      dx2y2   :     0.083395
      dxy     :     0.089255
      f0      :     0.004632  f :     0.043417
      f+1     :     0.005676
      f-1     :     0.007542
      f+2     :     0.005294
      f-2     :     0.005600
      f+3     :     0.008327
      f-3     :     0.006346
 62 C s       :     2.775377  s :     2.775377
      pz      :     1.014635  p :     3.019711
      px      :     1.005365
      py      :     0.999711
      dz2     :     0.089981  d :     0.405052
      dxz     :     0.073888
      dyz     :     0.045125
      dx2y2   :     0.103415
      dxy     :     0.092643
      f0      :     0.005048  f :     0.041272
      f+1     :     0.005526
      f-1     :     0.002029
      f+2     :     0.005858
      f-2     :     0.007989
      f+3     :     0.008833
      f-3     :     0.005989
 63 C s       :     2.772703  s :     2.772703
      pz      :     1.008629  p :     3.032813
      px      :     1.012387
      py      :     1.011798
      dz2     :     0.070928  d :     0.394931
      dxz     :     0.068657
      dyz     :     0.079631
      dx2y2   :     0.069250
      dxy     :     0.106465
      f0      :     0.003850  f :     0.041005
      f+1     :     0.004751
      f-1     :     0.006863
      f+2     :     0.003903
      f-2     :     0.006674
      f+3     :     0.006820
      f-3     :     0.008143
 64 C s       :     2.777617  s :     2.777617
      pz      :     1.023196  p :     3.030553
      px      :     0.992874
      py      :     1.014483
      dz2     :     0.060260  d :     0.391173
      dxz     :     0.098812
      dyz     :     0.059161
      dx2y2   :     0.109045
      dxy     :     0.063894
      f0      :     0.003943  f :     0.039200
      f+1     :     0.006898
      f-1     :     0.003841
      f+2     :     0.007288
      f-2     :     0.003353
      f+3     :     0.005320
      f-3     :     0.008557
 65 H s       :     0.816204  s :     0.816204
      pz      :     0.032908  p :     0.058669
      px      :     0.013334
      py      :     0.012428
 66 H s       :     0.822106  s :     0.822106
      pz      :     0.011399  p :     0.051889
      px      :     0.017097
      py      :     0.023392
 67 H s       :     0.820591  s :     0.820591
      pz      :     0.019998  p :     0.053459
      px      :     0.021634
      py      :     0.011827
 68 H s       :     0.818140  s :     0.818140
      pz      :     0.020943  p :     0.057228
      px      :     0.015343
      py      :     0.020942
 69 H s       :     0.821288  s :     0.821288
      pz      :     0.032679  p :     0.058264
      px      :     0.012706
      py      :     0.012879
 70 H s       :     0.820430  s :     0.820430
      pz      :     0.013836  p :     0.054558
      px      :     0.012685
      py      :     0.028037
 71 H s       :     0.821829  s :     0.821829
      pz      :     0.024699  p :     0.049363
      px      :     0.011121
      py      :     0.013542
 72 H s       :     0.825084  s :     0.825084
      pz      :     0.018440  p :     0.070180
      px      :     0.028313
      py      :     0.023428
 73 H s       :     0.817444  s :     0.817444
      pz      :     0.017595  p :     0.063996
      px      :     0.015186
      py      :     0.031215
 74 H s       :     0.824044  s :     0.824044
      pz      :     0.025549  p :     0.057097
      px      :     0.019019
      py      :     0.012529
 75 C s       :     2.765479  s :     2.765479
      pz      :     1.025338  p :     3.026442
      px      :     1.000323
      py      :     1.000781
      dz2     :     0.051710  d :     0.410081
      dxz     :     0.057792
      dyz     :     0.102495
      dx2y2   :     0.105203
      dxy     :     0.092881
      f0      :     0.003234  f :     0.041882
      f+1     :     0.004085
      f-1     :     0.005693
      f+2     :     0.005745
      f-2     :     0.005368
      f+3     :     0.010780
      f-3     :     0.006977
 76 C s       :     2.782936  s :     2.782936
      pz      :     1.008161  p :     3.017679
      px      :     1.000818
      py      :     1.008699
      dz2     :     0.072102  d :     0.399063
      dxz     :     0.073454
      dyz     :     0.059970
      dx2y2   :     0.099467
      dxy     :     0.094071
      f0      :     0.004937  f :     0.041549
      f+1     :     0.003024
      f-1     :     0.003324
      f+2     :     0.005926
      f-2     :     0.006895
      f+3     :     0.009289
      f-3     :     0.008153
 77 C s       :     2.776301  s :     2.776301
      pz      :     1.022049  p :     3.023860
      px      :     1.002899
      py      :     0.998912
      dz2     :     0.043009  d :     0.396621
      dxz     :     0.070481
      dyz     :     0.096575
      dx2y2   :     0.096191
      dxy     :     0.090365
      f0      :     0.002860  f :     0.040813
      f+1     :     0.005668
      f-1     :     0.005280
      f+2     :     0.005274
      f-2     :     0.003841
      f+3     :     0.006886
      f-3     :     0.011005
 78 C s       :     2.773496  s :     2.773496
      pz      :     1.004410  p :     3.016044
      px      :     1.004989
      py      :     1.006644
      dz2     :     0.086678  d :     0.429726
      dxz     :     0.061070
      dyz     :     0.066754
      dx2y2   :     0.098234
      dxy     :     0.116990
      f0      :     0.005426  f :     0.044179
      f+1     :     0.003138
      f-1     :     0.003693
      f+2     :     0.006645
      f-2     :     0.007438
      f+3     :     0.008114
      f-3     :     0.009724
 79 C s       :     2.767461  s :     2.767461
      pz      :     1.011999  p :     3.031608
      px      :     0.995310
      py      :     1.024299
      dz2     :     0.075564  d :     0.411740
      dxz     :     0.075094
      dyz     :     0.063101
      dx2y2   :     0.090575
      dxy     :     0.107406
      f0      :     0.005724  f :     0.043308
      f+1     :     0.002821
      f-1     :     0.004194
      f+2     :     0.004326
      f-2     :     0.006460
      f+3     :     0.010169
      f-3     :     0.009615
 80 H s       :     0.823137  s :     0.823137
      pz      :     0.028204  p :     0.058860
      px      :     0.011530
      py      :     0.019126
 81 H s       :     0.816268  s :     0.816268
      pz      :     0.026500  p :     0.065570
      px      :     0.016022
      py      :     0.023048
 82 H s       :     0.819854  s :     0.819854
      pz      :     0.031343  p :     0.054405
      px      :     0.012427
      py      :     0.010635
 83 H s       :     0.817080  s :     0.817080
      pz      :     0.017840  p :     0.050938
      px      :     0.021612
      py      :     0.011486
 84 H s       :     0.823160  s :     0.823160
      pz      :     0.027168  p :     0.063473
      px      :     0.014168
      py      :     0.022137
 85 H s       :     0.821100  s :     0.821100
      pz      :     0.023800  p :     0.053439
      px      :     0.015272
      py      :     0.014367
 86 H s       :     0.818566  s :     0.818566
      pz      :     0.015793  p :     0.049674
      px      :     0.015184
      py      :     0.018697
 87 H s       :     0.817771  s :     0.817771
      pz      :     0.032149  p :     0.055722
      px      :     0.011614
      py      :     0.011959
 88 H s       :     0.816623  s :     0.816623
      pz      :     0.033394  p :     0.061415
      px      :     0.014811
      py      :     0.013210
 89 H s       :     0.817189  s :     0.817189
      pz      :     0.019043  p :     0.054910
      px      :     0.021767
      py      :     0.014100


                      *****************************
                      * 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      6.1035     6.0000    -0.1035     3.9100     3.9100    -0.0000
  1 C      6.2100     6.0000    -0.2100     3.9242     3.9242     0.0000
  2 C      6.1192     6.0000    -0.1192     3.8431     3.8431    -0.0000
  3 C      6.2094     6.0000    -0.2094     3.8986     3.8986     0.0000
  4 C      6.1726     6.0000    -0.1726     3.9207     3.9207     0.0000
  5 H      0.9212     1.0000     0.0788     0.9792     0.9792    -0.0000
  6 H      0.9188     1.0000     0.0812     0.9725     0.9725    -0.0000
  7 H      0.9362     1.0000     0.0638     0.9734     0.9734     0.0000
  8 H      0.9003     1.0000     0.0997     0.9770     0.9770    -0.0000
  9 H      0.9391     1.0000     0.0609     0.9797     0.9797    -0.0000
 10 H      0.9206     1.0000     0.0794     0.9830     0.9830    -0.0000
 11 H      0.9118     1.0000     0.0882     0.9778     0.9778     0.0000
 12 H      0.9116     1.0000     0.0884     0.9776     0.9776     0.0000
 13 H      0.9158     1.0000     0.0842     0.9824     0.9824     0.0000
 14 H      0.9107     1.0000     0.0893     0.9735     0.9735     0.0000
 15 C      6.1676     6.0000    -0.1676     3.8990     3.8990    -0.0000
 16 C      6.1697     6.0000    -0.1697     3.9065     3.9065    -0.0000
 17 C      6.1538     6.0000    -0.1538     3.8990     3.8990     0.0000
 18 C      6.1868     6.0000    -0.1868     3.8953     3.8953     0.0000
 19 C      6.1341     6.0000    -0.1341     3.8644     3.8644    -0.0000
 20 H      0.9287     1.0000     0.0713     0.9818     0.9818     0.0000
 21 H      0.9189     1.0000     0.0811     0.9755     0.9755    -0.0000
 22 H      0.9171     1.0000     0.0829     0.9789     0.9789    -0.0000
 23 H      0.9107     1.0000     0.0893     0.9737     0.9737    -0.0000
 24 H      0.9218     1.0000     0.0782     0.9763     0.9763     0.0000
 25 H      0.9083     1.0000     0.0917     0.9806     0.9806     0.0000
 26 H      0.9194     1.0000     0.0806     0.9736     0.9736     0.0000
 27 H      0.9096     1.0000     0.0904     0.9740     0.9740     0.0000
 28 H      0.9156     1.0000     0.0844     0.9776     0.9776    -0.0000
 29 H      0.9370     1.0000     0.0630     0.9863     0.9863    -0.0000
 30 C      6.1860     6.0000    -0.1860     3.8552     3.8552    -0.0000
 31 C      6.1644     6.0000    -0.1644     3.9141     3.9141    -0.0000
 32 C      6.1604     6.0000    -0.1604     3.9134     3.9134     0.0000
 33 C      6.1422     6.0000    -0.1422     3.9189     3.9189     0.0000
 34 C      6.1453     6.0000    -0.1453     3.8938     3.8938    -0.0000
 35 H      0.9416     1.0000     0.0584     0.9884     0.9884    -0.0000
 36 H      0.9311     1.0000     0.0689     0.9779     0.9779    -0.0000
 37 H      0.9178     1.0000     0.0822     0.9784     0.9784    -0.0000
 38 H      0.9149     1.0000     0.0851     0.9698     0.9698    -0.0000
 39 H      0.9054     1.0000     0.0946     0.9713     0.9713     0.0000
 40 H      0.9296     1.0000     0.0704     0.9740     0.9740     0.0000
 41 H      0.9187     1.0000     0.0813     0.9822     0.9822    -0.0000
 42 H      0.9148     1.0000     0.0852     0.9745     0.9745     0.0000
 43 H      0.9064     1.0000     0.0936     0.9765     0.9765     0.0000
 44 H      0.9247     1.0000     0.0753     0.9831     0.9831    -0.0000
 45 C      6.1856     6.0000    -0.1856     3.8976     3.8976    -0.0000
 46 C      6.1325     6.0000    -0.1325     3.8623     3.8623    -0.0000
 47 C      6.1624     6.0000    -0.1624     3.8902     3.8902    -0.0000
 48 C      6.2035     6.0000    -0.2035     3.9046     3.9046     0.0000
 49 C      6.1247     6.0000    -0.1247     3.8838     3.8838     0.0000
 50 H      0.9209     1.0000     0.0791     0.9747     0.9747    -0.0000
 51 H      0.9208     1.0000     0.0792     0.9817     0.9817     0.0000
 52 H      0.9181     1.0000     0.0819     0.9753     0.9753     0.0000
 53 H      0.9288     1.0000     0.0712     0.9855     0.9855    -0.0000
 54 H      0.9072     1.0000     0.0928     0.9743     0.9743     0.0000
 55 H      0.9279     1.0000     0.0721     0.9736     0.9736     0.0000
 56 H      0.8997     1.0000     0.1003     0.9744     0.9744    -0.0000
 57 H      0.9274     1.0000     0.0726     0.9751     0.9751     0.0000
 58 H      0.9147     1.0000     0.0853     0.9788     0.9788     0.0000
 59 H      0.9217     1.0000     0.0783     0.9798     0.9798     0.0000
 60 C      6.1533     6.0000    -0.1533     3.8808     3.8808    -0.0000
 61 C      6.1647     6.0000    -0.1647     3.9069     3.9069    -0.0000
 62 C      6.1491     6.0000    -0.1491     3.8824     3.8824    -0.0000
 63 C      6.1786     6.0000    -0.1786     3.8720     3.8720    -0.0000
 64 C      6.1759     6.0000    -0.1759     3.8790     3.8790    -0.0000
 65 H      0.9236     1.0000     0.0764     0.9773     0.9773    -0.0000
 66 H      0.9094     1.0000     0.0906     0.9728     0.9728    -0.0000
 67 H      0.9201     1.0000     0.0799     0.9749     0.9749    -0.0000
 68 H      0.9171     1.0000     0.0829     0.9738     0.9738    -0.0000
 69 H      0.9157     1.0000     0.0843     0.9752     0.9752    -0.0000
 70 H      0.9234     1.0000     0.0766     0.9752     0.9752    -0.0000
 71 H      0.9237     1.0000     0.0763     0.9732     0.9732     0.0000
 72 H      0.9088     1.0000     0.0912     0.9767     0.9767    -0.0000
 73 H      0.9213     1.0000     0.0787     0.9764     0.9764    -0.0000
 74 H      0.9104     1.0000     0.0896     0.9727     0.9727    -0.0000
 75 C      6.1240     6.0000    -0.1240     3.8946     3.8946    -0.0000
 76 C      6.2014     6.0000    -0.2014     3.9437     3.9437    -0.0000
 77 C      6.1479     6.0000    -0.1479     3.8886     3.8886    -0.0000
 78 C      6.2072     6.0000    -0.2072     3.9010     3.9010    -0.0000
 79 C      6.1281     6.0000    -0.1281     3.8485     3.8485    -0.0000
 80 H      0.9103     1.0000     0.0897     0.9773     0.9773    -0.0000
 81 H      0.9293     1.0000     0.0707     0.9817     0.9817    -0.0000
 82 H      0.9034     1.0000     0.0966     0.9720     0.9720    -0.0000
 83 H      0.9163     1.0000     0.0837     0.9771     0.9771    -0.0000
 84 H      0.9151     1.0000     0.0849     0.9810     0.9810    -0.0000
 85 H      0.9165     1.0000     0.0835     0.9748     0.9748    -0.0000
 86 H      0.9214     1.0000     0.0786     0.9738     0.9738     0.0000
 87 H      0.9108     1.0000     0.0892     0.9770     0.9770     0.0000
 88 H      0.9537     1.0000     0.0463     1.0041     1.0041    -0.0000
 89 H      0.9199     1.0000     0.0801     0.9829     0.9829     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9725 B(  0-C ,  4-C ) :   0.9883 B(  0-C ,  5-H ) :   0.9774 
B(  0-C ,  6-H ) :   0.9904 B(  1-C ,  2-C ) :   0.9637 B(  1-C ,  7-H ) :   1.0082 
B(  1-C ,  8-H ) :   0.9827 B(  2-C ,  3-C ) :   0.9501 B(  2-C ,  9-H ) :   1.0082 
B(  2-C , 10-H ) :   0.9767 B(  3-C ,  4-C ) :   0.9692 B(  3-C , 11-H ) :   0.9980 
B(  3-C , 12-H ) :   0.9944 B(  4-C , 13-H ) :   0.9923 B(  4-C , 14-H ) :   0.9914 
B( 15-C , 16-C ) :   0.9789 B( 15-C , 19-C ) :   0.9629 B( 15-C , 20-H ) :   0.9943 
B( 15-C , 21-H ) :   0.9982 B( 16-C , 17-C ) :   0.9708 B( 16-C , 22-H ) :   0.9912 
B( 16-C , 23-H ) :   0.9855 B( 17-C , 18-C ) :   0.9762 B( 17-C , 24-H ) :   0.9991 
B( 17-C , 25-H ) :   0.9914 B( 18-C , 19-C ) :   0.9615 B( 18-C , 26-H ) :   0.9886 
B( 18-C , 27-H ) :   0.9920 B( 19-C , 28-H ) :   0.9909 B( 19-C , 29-H ) :   0.9923 
B( 30-C , 31-C ) :   0.9698 B( 30-C , 34-C ) :   0.9514 B( 30-C , 35-H ) :   0.9967 
B( 30-C , 36-H ) :   0.9945 B( 31-C , 32-C ) :   0.9833 B( 31-C , 37-H ) :   0.9888 
B( 31-C , 38-H ) :   0.9908 B( 32-C , 33-C ) :   0.9749 B( 32-C , 39-H ) :   0.9941 
B( 32-C , 40-H ) :   1.0015 B( 33-C , 34-C ) :   0.9873 B( 33-C , 41-H ) :   0.9904 
B( 33-C , 42-H ) :   0.9907 B( 34-C , 43-H ) :   0.9863 B( 34-C , 44-H ) :   0.9996 
B( 45-C , 46-C ) :   0.9565 B( 45-C , 49-C ) :   0.9767 B( 45-C , 50-H ) :   0.9958 
B( 45-C , 51-H ) :   0.9952 B( 46-C , 47-C ) :   0.9606 B( 46-C , 52-H ) :   0.9854 
B( 46-C , 53-H ) :   0.9995 B( 47-C , 48-C ) :   0.9676 B( 47-C , 54-H ) :   0.9843 
B( 47-C , 55-H ) :   1.0056 B( 48-C , 49-C ) :   0.9717 B( 48-C , 56-H ) :   0.9807 
B( 48-C , 57-H ) :   0.9988 B( 49-C , 58-H ) :   0.9860 B( 49-C , 59-H ) :   0.9904 
B( 60-C , 61-C ) :   0.9729 B( 60-C , 64-C ) :   0.9658 B( 60-C , 65-H ) :   0.9921 
B( 60-C , 66-H ) :   0.9869 B( 61-C , 62-C ) :   0.9775 B( 61-C , 67-H ) :   0.9921 
B( 61-C , 68-H ) :   0.9926 B( 62-C , 63-C ) :   0.9587 B( 62-C , 69-H ) :   0.9901 
B( 62-C , 70-H ) :   0.9927 B( 63-C , 64-C ) :   0.9601 B( 63-C , 71-H ) :   0.9911 
B( 63-C , 72-H ) :   0.9939 B( 64-C , 73-H ) :   0.9974 B( 64-C , 74-H ) :   0.9886 
B( 75-C , 76-C ) :   0.9930 B( 75-C , 79-C ) :   0.9578 B( 75-C , 80-H ) :   0.9824 
B( 75-C , 81-H ) :   1.0004 B( 76-C , 77-C ) :   0.9773 B( 76-C , 82-H ) :   0.9898 
B( 76-C , 83-H ) :   0.9885 B( 77-C , 78-C ) :   0.9673 B( 77-C , 84-H ) :   0.9994 
B( 77-C , 85-H ) :   0.9933 B( 78-C , 79-C ) :   0.9707 B( 78-C , 86-H ) :   0.9934 
B( 78-C , 87-H ) :   0.9917 B( 79-C , 88-H ) :   0.9946 B( 79-C , 89-H ) :   0.9817 


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

Total SCF time: 0 days 0 hours 3 min 50 sec 

Total time                  ....     230.498 sec
Sum of individual times     ....     226.589 sec  ( 98.3%)

Fock matrix formation       ....     212.868 sec  ( 92.4%)
  Split-RI-J                ....      19.573 sec  (  9.2% of F)
  Chain of spheres X        ....     192.333 sec  ( 90.4% of F)
Diagonalization             ....       2.144 sec  (  0.9%)
Density matrix formation    ....       0.304 sec  (  0.1%)
Population analysis         ....       0.825 sec  (  0.4%)
Initial guess               ....       1.933 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.698 sec  (  0.7%)
SOSCF solution              ....       1.941 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 288.5 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 (    0.131 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.923 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 (    1.722 sec)
  Aux angular momentum 1               ... done (    2.711 sec)
  Aux angular momentum 2               ... done (    2.830 sec)
  Aux angular momentum 3               ... done (    1.844 sec)
  Aux angular momentum 4               ... done (    0.764 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.322 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.830 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.748 sec

  Phase 2 completed in     8.203 sec
RI-Integral transformation completed in    18.534 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 =  1237.840 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.063660468 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                  ...    24127
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4111.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6421e-01 (   9.4 sec)
     CP-SCF ITERATION   1:   3.5037e-02 (   9.5 sec)
     CP-SCF ITERATION   2:   7.8882e-03 (   9.6 sec)
     CP-SCF ITERATION   3:   1.5178e-03 (   9.7 sec)
     CP-SCF ITERATION   4:   4.5520e-04 (   9.7 sec)
     CP-SCF ITERATION   5:   8.7925e-05 (   9.6 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   405328
Total number of batches                      ...     6380
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4504
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 :   -0.112123
   1 C :   -0.217034
   2 C :   -0.128357
   3 C :   -0.216584
   4 C :   -0.179639
   5 H :    0.082949
   6 H :    0.085273
   7 H :    0.067540
   8 H :    0.103639
   9 H :    0.065023
  10 H :    0.083397
  11 H :    0.092120
  12 H :    0.092246
  13 H :    0.087332
  14 H :    0.093328
  15 C :   -0.175456
  16 C :   -0.177569
  17 C :   -0.160736
  18 C :   -0.195182
  19 C :   -0.141017
  20 H :    0.075110
  21 H :    0.084974
  22 H :    0.086709
  23 H :    0.092957
  24 H :    0.081938
  25 H :    0.095458
  26 H :    0.084531
  27 H :    0.094076
  28 H :    0.088326
  29 H :    0.066797
  30 C :   -0.193053
  31 C :   -0.172369
  32 C :   -0.168437
  33 C :   -0.150076
  34 C :   -0.152513
  35 H :    0.061586
  36 H :    0.072957
  37 H :    0.086038
  38 H :    0.089092
  39 H :    0.098344
  40 H :    0.074241
  41 H :    0.084955
  42 H :    0.089151
  43 H :    0.097391
  44 H :    0.079116
  45 C :   -0.193268
  46 C :   -0.140606
  47 C :   -0.170425
  48 C :   -0.211255
  49 C :   -0.132336
  50 H :    0.082889
  51 H :    0.083207
  52 H :    0.085728
  53 H :    0.075346
  54 H :    0.096804
  55 H :    0.076075
  56 H :    0.103914
  57 H :    0.076508
  58 H :    0.089046
  59 H :    0.082343
  60 C :   -0.160814
  61 C :   -0.172119
  62 C :   -0.157325
  63 C :   -0.185506
  64 C :   -0.183374
  65 H :    0.080168
  66 H :    0.094291
  67 H :    0.083577
  68 H :    0.086776
  69 H :    0.088086
  70 H :    0.080400
  71 H :    0.080190
  72 H :    0.094889
  73 H :    0.082374
  74 H :    0.093253
  75 C :   -0.132245
  76 C :   -0.209066
  77 C :   -0.155906
  78 C :   -0.215052
  79 C :   -0.136018
  80 H :    0.093482
  81 H :    0.074701
  82 H :    0.100411
  83 H :    0.087478
  84 H :    0.088746
  85 H :    0.087348
  86 H :    0.082747
  87 H :    0.093010
  88 H :    0.050752
  89 H :    0.084319
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.255177
   1 C :   -0.243447
   2 C :   -0.260183
   3 C :   -0.241321
   4 C :   -0.225017
   5 H :    0.128314
   6 H :    0.126867
   7 H :    0.119470
   8 H :    0.113987
   9 H :    0.124403
  10 H :    0.122532
  11 H :    0.121251
  12 H :    0.125370
  13 H :    0.113976
  14 H :    0.131151
  15 C :   -0.244544
  16 C :   -0.231193
  17 C :   -0.234392
  18 C :   -0.232469
  19 C :   -0.256915
  20 H :    0.117023
  21 H :    0.126836
  22 H :    0.120729
  23 H :    0.118775
  24 H :    0.121615
  25 H :    0.105740
  26 H :    0.127952
  27 H :    0.113323
  28 H :    0.134380
  29 H :    0.115562
  30 C :   -0.255308
  31 C :   -0.256260
  32 C :   -0.262178
  33 C :   -0.223210
  34 C :   -0.223979
  35 H :    0.119065
  36 H :    0.113765
  37 H :    0.131546
  38 H :    0.131059
  39 H :    0.120637
  40 H :    0.128558
  41 H :    0.120965
  42 H :    0.120162
  43 H :    0.119753
  44 H :    0.112651
  45 C :   -0.232889
  46 C :   -0.257332
  47 C :   -0.246316
  48 C :   -0.237836
  49 C :   -0.232429
  50 H :    0.120699
  51 H :    0.112129
  52 H :    0.116914
  53 H :    0.119508
  54 H :    0.124467
  55 H :    0.130111
  56 H :    0.119477
  57 H :    0.119590
  58 H :    0.122978
  59 H :    0.121425
  60 C :   -0.244734
  61 C :   -0.261613
  62 C :   -0.244926
  63 C :   -0.244799
  64 C :   -0.242087
  65 H :    0.126783
  66 H :    0.127804
  67 H :    0.127610
  68 H :    0.126307
  69 H :    0.122168
  70 H :    0.126667
  71 H :    0.130508
  72 H :    0.106471
  73 H :    0.120190
  74 H :    0.120659
  75 C :   -0.247113
  76 C :   -0.244956
  77 C :   -0.241077
  78 C :   -0.266774
  79 C :   -0.257441
  80 H :    0.119756
  81 H :    0.119725
  82 H :    0.127551
  83 H :    0.133729
  84 H :    0.115109
  85 H :    0.127184
  86 H :    0.133448
  87 H :    0.128213
  88 H :    0.123618
  89 H :    0.129694

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761104  s :     2.761104
      pz      :     1.005904  p :     3.011608
      px      :     1.001106
      py      :     1.004598
      dz2     :     0.077597  d :     0.432921
      dxz     :     0.105926
      dyz     :     0.090248
      dx2y2   :     0.066355
      dxy     :     0.092795
      f0      :     0.010968  f :     0.049545
      f+1     :     0.005150
      f-1     :     0.007832
      f+2     :     0.006185
      f-2     :     0.006314
      f+3     :     0.004801
      f-3     :     0.008296
  1 C s       :     2.773278  s :     2.773278
      pz      :     0.986357  p :     2.999453
      px      :     1.011560
      py      :     1.001536
      dz2     :     0.087113  d :     0.426337
      dxz     :     0.090893
      dyz     :     0.085356
      dx2y2   :     0.050392
      dxy     :     0.112583
      f0      :     0.007836  f :     0.044379
      f+1     :     0.005110
      f-1     :     0.008758
      f+2     :     0.004380
      f-2     :     0.005608
      f+3     :     0.005503
      f-3     :     0.007184
  2 C s       :     2.787058  s :     2.787058
      pz      :     0.985566  p :     2.999070
      px      :     1.003322
      py      :     1.010182
      dz2     :     0.102521  d :     0.427723
      dxz     :     0.074882
      dyz     :     0.087385
      dx2y2   :     0.114111
      dxy     :     0.048823
      f0      :     0.006326  f :     0.046332
      f+1     :     0.009501
      f-1     :     0.005930
      f+2     :     0.007385
      f-2     :     0.007455
      f+3     :     0.005341
      f-3     :     0.004393
  3 C s       :     2.793886  s :     2.793886
      pz      :     0.988245  p :     3.005620
      px      :     1.006825
      py      :     1.010550
      dz2     :     0.055758  d :     0.398201
      dxz     :     0.096584
      dyz     :     0.102196
      dx2y2   :     0.056137
      dxy     :     0.087526
      f0      :     0.005977  f :     0.043615
      f+1     :     0.006188
      f-1     :     0.007729
      f+2     :     0.004818
      f-2     :     0.006851
      f+3     :     0.006288
      f-3     :     0.005764
  4 C s       :     2.788047  s :     2.788047
      pz      :     0.990522  p :     2.990133
      px      :     1.008741
      py      :     0.990870
      dz2     :     0.111925  d :     0.404102
      dxz     :     0.085805
      dyz     :     0.079242
      dx2y2   :     0.094919
      dxy     :     0.032212
      f0      :     0.007075  f :     0.042734
      f+1     :     0.008266
      f-1     :     0.007838
      f+2     :     0.004878
      f-2     :     0.007619
      f+3     :     0.004033
      f-3     :     0.003024
  5 H s       :     0.806600  s :     0.806600
      pz      :     0.016171  p :     0.065087
      px      :     0.024551
      py      :     0.024365
  6 H s       :     0.805524  s :     0.805524
      pz      :     0.021905  p :     0.067609
      px      :     0.029399
      py      :     0.016305
  7 H s       :     0.810212  s :     0.810212
      pz      :     0.017494  p :     0.070317
      px      :     0.026253
      py      :     0.026571
  8 H s       :     0.818470  s :     0.818470
      pz      :     0.024049  p :     0.067543
      px      :     0.024916
      py      :     0.018578
  9 H s       :     0.811561  s :     0.811561
      pz      :     0.017717  p :     0.064036
      px      :     0.014971
      py      :     0.031348
 10 H s       :     0.818900  s :     0.818900
      pz      :     0.011270  p :     0.058568
      px      :     0.035535
      py      :     0.011763
 11 H s       :     0.814884  s :     0.814884
      pz      :     0.024148  p :     0.063865
      px      :     0.017212
      py      :     0.022505
 12 H s       :     0.811881  s :     0.811881
      pz      :     0.017839  p :     0.062749
      px      :     0.023710
      py      :     0.021200
 13 H s       :     0.816852  s :     0.816852
      pz      :     0.015382  p :     0.069172
      px      :     0.038181
      py      :     0.015609
 14 H s       :     0.811956  s :     0.811956
      pz      :     0.011172  p :     0.056894
      px      :     0.012680
      py      :     0.033042
 15 C s       :     2.781403  s :     2.781403
      pz      :     1.008743  p :     2.997050
      px      :     1.000593
      py      :     0.987714
      dz2     :     0.050901  d :     0.421016
      dxz     :     0.109430
      dyz     :     0.069191
      dx2y2   :     0.098793
      dxy     :     0.092702
      f0      :     0.003636  f :     0.045075
      f+1     :     0.006835
      f-1     :     0.006158
      f+2     :     0.005491
      f-2     :     0.005280
      f+3     :     0.010448
      f-3     :     0.007227
 16 C s       :     2.796533  s :     2.796533
      pz      :     1.015169  p :     3.001310
      px      :     0.995645
      py      :     0.990496
      dz2     :     0.095512  d :     0.391971
      dxz     :     0.058679
      dyz     :     0.056564
      dx2y2   :     0.086169
      dxy     :     0.095048
      f0      :     0.005724  f :     0.041379
      f+1     :     0.003630
      f-1     :     0.003114
      f+2     :     0.007412
      f-2     :     0.006548
      f+3     :     0.007205
      f-3     :     0.007746
 17 C s       :     2.778257  s :     2.778257
      pz      :     1.028612  p :     3.012759
      px      :     0.995169
      py      :     0.988979
      dz2     :     0.069140  d :     0.401640
      dxz     :     0.064409
      dyz     :     0.073224
      dx2y2   :     0.080414
      dxy     :     0.114453
      f0      :     0.005162  f :     0.041735
      f+1     :     0.004945
      f-1     :     0.004718
      f+2     :     0.004004
      f-2     :     0.006097
      f+3     :     0.007627
      f-3     :     0.009181
 18 C s       :     2.795135  s :     2.795135
      pz      :     1.011210  p :     2.993801
      px      :     0.994076
      py      :     0.988514
      dz2     :     0.048490  d :     0.401313
      dxz     :     0.107988
      dyz     :     0.055551
      dx2y2   :     0.094798
      dxy     :     0.094487
      f0      :     0.004555  f :     0.042220
      f+1     :     0.004997
      f-1     :     0.003752
      f+2     :     0.005339
      f-2     :     0.005622
      f+3     :     0.008297
      f-3     :     0.009658
 19 C s       :     2.768515  s :     2.768515
      pz      :     1.010152  p :     3.015953
      px      :     1.005416
      py      :     1.000386
      dz2     :     0.059304  d :     0.425135
      dxz     :     0.069043
      dyz     :     0.090038
      dx2y2   :     0.098367
      dxy     :     0.108383
      f0      :     0.005016  f :     0.047311
      f+1     :     0.005667
      f-1     :     0.004431
      f+2     :     0.005265
      f-2     :     0.007055
      f+3     :     0.010912
      f-3     :     0.008965
 20 H s       :     0.815636  s :     0.815636
      pz      :     0.029215  p :     0.067340
      px      :     0.019450
      py      :     0.018676
 21 H s       :     0.813335  s :     0.813335
      pz      :     0.026877  p :     0.059829
      px      :     0.020294
      py      :     0.012658
 22 H s       :     0.815132  s :     0.815132
      pz      :     0.018249  p :     0.064139
      px      :     0.025785
      py      :     0.020105
 23 H s       :     0.819243  s :     0.819243
      pz      :     0.036414  p :     0.061981
      px      :     0.012437
      py      :     0.013130
 24 H s       :     0.810753  s :     0.810753
      pz      :     0.034381  p :     0.067632
      px      :     0.015019
      py      :     0.018232
 25 H s       :     0.819911  s :     0.819911
      pz      :     0.022305  p :     0.074350
      px      :     0.024654
      py      :     0.027391
 26 H s       :     0.817478  s :     0.817478
      pz      :     0.027852  p :     0.054570
      px      :     0.015726
      py      :     0.010992
 27 H s       :     0.819027  s :     0.819027
      pz      :     0.027329  p :     0.067650
      px      :     0.025641
      py      :     0.014680
 28 H s       :     0.804606  s :     0.804606
      pz      :     0.031484  p :     0.061014
      px      :     0.013542
      py      :     0.015989
 29 H s       :     0.814773  s :     0.814773
      pz      :     0.025512  p :     0.069665
      px      :     0.017495
      py      :     0.026659
 30 C s       :     2.771323  s :     2.771323
      pz      :     0.999506  p :     3.011530
      px      :     1.011556
      py      :     1.000468
      dz2     :     0.088559  d :     0.427227
      dxz     :     0.087960
      dyz     :     0.086393
      dx2y2   :     0.089076
      dxy     :     0.075238
      f0      :     0.004892  f :     0.045228
      f+1     :     0.006351
      f-1     :     0.007544
      f+2     :     0.007776
      f-2     :     0.006414
      f+3     :     0.006362
      f-3     :     0.005890
 31 C s       :     2.773995  s :     2.773995
      pz      :     0.999787  p :     2.991183
      px      :     0.999110
      py      :     0.992286
      dz2     :     0.072729  d :     0.442235
      dxz     :     0.099149
      dyz     :     0.107825
      dx2y2   :     0.054088
      dxy     :     0.108445
      f0      :     0.008755  f :     0.048847
      f+1     :     0.005424
      f-1     :     0.007108
      f+2     :     0.007462
      f-2     :     0.007503
      f+3     :     0.006333
      f-3     :     0.006262
 32 C s       :     2.758495  s :     2.758495
      pz      :     0.999242  p :     3.003883
      px      :     1.003008
      py      :     1.001633
      dz2     :     0.108477  d :     0.449205
      dxz     :     0.039760
      dyz     :     0.093298
      dx2y2   :     0.124875
      dxy     :     0.082795
      f0      :     0.005429  f :     0.050595
      f+1     :     0.006585
      f-1     :     0.007448
      f+2     :     0.006803
      f-2     :     0.007700
      f+3     :     0.009683
      f-3     :     0.006947
 33 C s       :     2.778219  s :     2.778219
      pz      :     1.000569  p :     2.999514
      px      :     0.994090
      py      :     1.004856
      dz2     :     0.068237  d :     0.401744
      dxz     :     0.073776
      dyz     :     0.084601
      dx2y2   :     0.074653
      dxy     :     0.100477
      f0      :     0.004447  f :     0.043732
      f+1     :     0.006090
      f-1     :     0.005857
      f+2     :     0.006651
      f-2     :     0.006025
      f+3     :     0.005757
      f-3     :     0.008906
 34 C s       :     2.778884  s :     2.778884
      pz      :     1.004094  p :     3.008372
      px      :     1.008008
      py      :     0.996270
      dz2     :     0.054789  d :     0.394219
      dxz     :     0.081457
      dyz     :     0.100675
      dx2y2   :     0.106597
      dxy     :     0.050702
      f0      :     0.005739  f :     0.042504
      f+1     :     0.004267
      f-1     :     0.007006
      f+2     :     0.006761
      f-2     :     0.005257
      f+3     :     0.007571
      f-3     :     0.005903
 35 H s       :     0.815992  s :     0.815992
      pz      :     0.015993  p :     0.064943
      px      :     0.033970
      py      :     0.014979
 36 H s       :     0.816251  s :     0.816251
      pz      :     0.033006  p :     0.069984
      px      :     0.021382
      py      :     0.015596
 37 H s       :     0.809730  s :     0.809730
      pz      :     0.018048  p :     0.058723
      px      :     0.021143
      py      :     0.019533
 38 H s       :     0.811640  s :     0.811640
      pz      :     0.019049  p :     0.057302
      px      :     0.019884
      py      :     0.018369
 39 H s       :     0.813425  s :     0.813425
      pz      :     0.015068  p :     0.065938
      px      :     0.037238
      py      :     0.013632
 40 H s       :     0.808212  s :     0.808212
      pz      :     0.032131  p :     0.063229
      px      :     0.015279
      py      :     0.015818
 41 H s       :     0.812290  s :     0.812290
      pz      :     0.017168  p :     0.066745
      px      :     0.028677
      py      :     0.020899
 42 H s       :     0.813291  s :     0.813291
      pz      :     0.031153  p :     0.066547
      px      :     0.018085
      py      :     0.017308
 43 H s       :     0.816132  s :     0.816132
      pz      :     0.025595  p :     0.064114
      px      :     0.013132
      py      :     0.025387
 44 H s       :     0.810953  s :     0.810953
      pz      :     0.020905  p :     0.076396
      px      :     0.036287
      py      :     0.019204
 45 C s       :     2.764205  s :     2.764205
      pz      :     0.996716  p :     2.996471
      px      :     1.004371
      py      :     0.995384
      dz2     :     0.073862  d :     0.425633
      dxz     :     0.072452
      dyz     :     0.104543
      dx2y2   :     0.081774
      dxy     :     0.093003
      f0      :     0.005554  f :     0.046580
      f+1     :     0.005247
      f-1     :     0.008537
      f+2     :     0.006346
      f-2     :     0.006261
      f+3     :     0.007267
      f-3     :     0.007367
 46 C s       :     2.746964  s :     2.746964
      pz      :     1.005063  p :     3.012644
      px      :     1.006838
      py      :     1.000743
      dz2     :     0.104066  d :     0.445872
      dxz     :     0.060029
      dyz     :     0.065867
      dx2y2   :     0.117504
      dxy     :     0.098406
      f0      :     0.007606  f :     0.051851
      f+1     :     0.003921
      f-1     :     0.004318
      f+2     :     0.009480
      f-2     :     0.007277
      f+3     :     0.011112
      f-3     :     0.008137
 47 C s       :     2.779458  s :     2.779458
      pz      :     0.986564  p :     2.983796
      px      :     1.007224
      py      :     0.990008
      dz2     :     0.077477  d :     0.436349
      dxz     :     0.119227
      dyz     :     0.055776
      dx2y2   :     0.111125
      dxy     :     0.072744
      f0      :     0.004455  f :     0.046713
      f+1     :     0.009353
      f-1     :     0.004999
      f+2     :     0.006308
      f-2     :     0.006127
      f+3     :     0.008957
      f-3     :     0.006515
 48 C s       :     2.788547  s :     2.788547
      pz      :     1.001573  p :     3.004751
      px      :     1.002180
      py      :     1.000998
      dz2     :     0.086933  d :     0.401248
      dxz     :     0.051591
      dyz     :     0.090389
      dx2y2   :     0.098253
      dxy     :     0.074082
      f0      :     0.005663  f :     0.043290
      f+1     :     0.004071
      f-1     :     0.006421
      f+2     :     0.005847
      f-2     :     0.006870
      f+3     :     0.006695
      f-3     :     0.007724
 49 C s       :     2.775785  s :     2.775785
      pz      :     0.999743  p :     3.005149
      px      :     1.000450
      py      :     1.004956
      dz2     :     0.087912  d :     0.405364
      dxz     :     0.083570
      dyz     :     0.060344
      dx2y2   :     0.072399
      dxy     :     0.101139
      f0      :     0.005730  f :     0.046131
      f+1     :     0.007589
      f-1     :     0.004428
      f+2     :     0.006289
      f-2     :     0.007449
      f+3     :     0.006398
      f-3     :     0.008249
 50 H s       :     0.813984  s :     0.813984
      pz      :     0.028538  p :     0.065317
      px      :     0.015693
      py      :     0.021086
 51 H s       :     0.814536  s :     0.814536
      pz      :     0.020415  p :     0.073335
      px      :     0.032988
      py      :     0.019931
 52 H s       :     0.814379  s :     0.814379
      pz      :     0.018386  p :     0.068707
      px      :     0.032574
      py      :     0.017747
 53 H s       :     0.809400  s :     0.809400
      pz      :     0.038201  p :     0.071092
      px      :     0.016062
      py      :     0.016830
 54 H s       :     0.814886  s :     0.814886
      pz      :     0.013340  p :     0.060647
      px      :     0.013855
      py      :     0.033452
 55 H s       :     0.809643  s :     0.809643
      pz      :     0.027684  p :     0.060246
      px      :     0.019662
      py      :     0.012900
 56 H s       :     0.818693  s :     0.818693
      pz      :     0.032970  p :     0.061830
      px      :     0.013502
      py      :     0.015358
 57 H s       :     0.814554  s :     0.814554
      pz      :     0.017013  p :     0.065856
      px      :     0.033438
      py      :     0.015405
 58 H s       :     0.811518  s :     0.811518
      pz      :     0.032870  p :     0.065504
      px      :     0.018370
      py      :     0.014264
 59 H s       :     0.809514  s :     0.809514
      pz      :     0.018134  p :     0.069061
      px      :     0.024886
      py      :     0.026041
 60 C s       :     2.780923  s :     2.780923
      pz      :     1.009587  p :     2.994354
      px      :     0.981193
      py      :     1.003573
      dz2     :     0.110604  d :     0.422396
      dxz     :     0.057158
      dyz     :     0.054453
      dx2y2   :     0.089116
      dxy     :     0.111064
      f0      :     0.006207  f :     0.047062
      f+1     :     0.003907
      f-1     :     0.006162
      f+2     :     0.008453
      f-2     :     0.006427
      f+3     :     0.008899
      f-3     :     0.007007
 61 C s       :     2.768167  s :     2.768167
      pz      :     1.005076  p :     2.999970
      px      :     0.985196
      py      :     1.009697
      dz2     :     0.056627  d :     0.444151
      dxz     :     0.113111
      dyz     :     0.091993
      dx2y2   :     0.088384
      dxy     :     0.094034
      f0      :     0.005393  f :     0.049325
      f+1     :     0.006432
      f-1     :     0.008234
      f+2     :     0.006373
      f-2     :     0.006658
      f+3     :     0.009076
      f-3     :     0.007159
 62 C s       :     2.773600  s :     2.773600
      pz      :     1.006950  p :     2.993963
      px      :     0.995384
      py      :     0.991629
      dz2     :     0.095011  d :     0.430258
      dxz     :     0.078983
      dyz     :     0.050742
      dx2y2   :     0.107651
      dxy     :     0.097872
      f0      :     0.005977  f :     0.047105
      f+1     :     0.006362
      f-1     :     0.002776
      f+2     :     0.006573
      f-2     :     0.008762
      f+3     :     0.009648
      f-3     :     0.007008
 63 C s       :     2.770945  s :     2.770945
      pz      :     1.000580  p :     3.006672
      px      :     1.003463
      py      :     1.002629
      dz2     :     0.076085  d :     0.420387
      dxz     :     0.073733
      dyz     :     0.084898
      dx2y2   :     0.074070
      dxy     :     0.111600
      f0      :     0.004626  f :     0.046794
      f+1     :     0.005505
      f-1     :     0.007712
      f+2     :     0.004652
      f-2     :     0.007642
      f+3     :     0.007612
      f-3     :     0.009045
 64 C s       :     2.775861  s :     2.775861
      pz      :     1.015034  p :     3.004460
      px      :     0.983453
      py      :     1.005973
      dz2     :     0.065512  d :     0.416793
      dxz     :     0.103250
      dyz     :     0.065055
      dx2y2   :     0.114070
      dxy     :     0.068907
      f0      :     0.004688  f :     0.044973
      f+1     :     0.007735
      f-1     :     0.004593
      f+2     :     0.008261
      f-2     :     0.004154
      f+3     :     0.006213
      f-3     :     0.009331
 65 H s       :     0.808913  s :     0.808913
      pz      :     0.035793  p :     0.064303
      px      :     0.014692
      py      :     0.013818
 66 H s       :     0.814861  s :     0.814861
      pz      :     0.012775  p :     0.057334
      px      :     0.018921
      py      :     0.025639
 67 H s       :     0.813317  s :     0.813317
      pz      :     0.021967  p :     0.059073
      px      :     0.023872
      py      :     0.013234
 68 H s       :     0.810860  s :     0.810860
      pz      :     0.022851  p :     0.062833
      px      :     0.017014
      py      :     0.022968
 69 H s       :     0.813976  s :     0.813976
      pz      :     0.035457  p :     0.063857
      px      :     0.014138
      py      :     0.014262
 70 H s       :     0.813120  s :     0.813120
      pz      :     0.015314  p :     0.060213
      px      :     0.014183
      py      :     0.030716
 71 H s       :     0.814521  s :     0.814521
      pz      :     0.027138  p :     0.054970
      px      :     0.012672
      py      :     0.015160
 72 H s       :     0.817752  s :     0.817752
      pz      :     0.019911  p :     0.075777
      px      :     0.030625
      py      :     0.025241
 73 H s       :     0.810109  s :     0.810109
      pz      :     0.019162  p :     0.069701
      px      :     0.016552
      py      :     0.033987
 74 H s       :     0.816721  s :     0.816721
      pz      :     0.027824  p :     0.062620
      px      :     0.020918
      py      :     0.013878
 75 C s       :     2.763693  s :     2.763693
      pz      :     1.017792  p :     3.000058
      px      :     0.990185
      py      :     0.992081
      dz2     :     0.057554  d :     0.435595
      dxz     :     0.062819
      dyz     :     0.107594
      dx2y2   :     0.109217
      dxy     :     0.098410
      f0      :     0.003986  f :     0.047767
      f+1     :     0.004855
      f-1     :     0.006668
      f+2     :     0.006491
      f-2     :     0.006206
      f+3     :     0.011512
      f-3     :     0.008049
 76 C s       :     2.781230  s :     2.781230
      pz      :     1.000981  p :     2.991950
      px      :     0.992281
      py      :     0.998689
      dz2     :     0.077505  d :     0.424438
      dxz     :     0.078771
      dyz     :     0.065037
      dx2y2   :     0.103933
      dxy     :     0.099193
      f0      :     0.005815  f :     0.047337
      f+1     :     0.003884
      f-1     :     0.004108
      f+2     :     0.006645
      f-2     :     0.007664
      f+3     :     0.010146
      f-3     :     0.009076
 77 C s       :     2.774545  s :     2.774545
      pz      :     1.014626  p :     2.997865
      px      :     0.993313
      py      :     0.989926
      dz2     :     0.048871  d :     0.422049
      dxz     :     0.075437
      dyz     :     0.101442
      dx2y2   :     0.101456
      dxy     :     0.094843
      f0      :     0.003599  f :     0.046618
      f+1     :     0.006403
      f-1     :     0.006178
      f+2     :     0.006189
      f-2     :     0.004618
      f+3     :     0.007886
      f-3     :     0.011745
 78 C s       :     2.771721  s :     2.771721
      pz      :     0.996979  p :     2.990128
      px      :     0.995528
      py      :     0.997622
      dz2     :     0.091928  d :     0.454802
      dxz     :     0.066379
      dyz     :     0.072123
      dx2y2   :     0.103431
      dxy     :     0.120942
      f0      :     0.006375  f :     0.050122
      f+1     :     0.003926
      f-1     :     0.004531
      f+2     :     0.007445
      f-2     :     0.008155
      f+3     :     0.009160
      f-3     :     0.010530
 79 C s       :     2.765751  s :     2.765751
      pz      :     1.004309  p :     3.004855
      px      :     0.986355
      py      :     1.014191
      dz2     :     0.081113  d :     0.437587
      dxz     :     0.080242
      dyz     :     0.068216
      dx2y2   :     0.095581
      dxy     :     0.112435
      f0      :     0.006609  f :     0.049247
      f+1     :     0.003716
      f-1     :     0.004989
      f+2     :     0.005084
      f-2     :     0.007258
      f+3     :     0.011007
      f-3     :     0.010585
 80 H s       :     0.815848  s :     0.815848
      pz      :     0.030558  p :     0.064397
      px      :     0.012917
      py      :     0.020922
 81 H s       :     0.808879  s :     0.808879
      pz      :     0.028724  p :     0.071395
      px      :     0.017434
      py      :     0.025237
 82 H s       :     0.812565  s :     0.812565
      pz      :     0.033981  p :     0.059884
      px      :     0.013907
      py      :     0.011996
 83 H s       :     0.809789  s :     0.809789
      pz      :     0.019647  p :     0.056482
      px      :     0.023888
      py      :     0.012947
 84 H s       :     0.815792  s :     0.815792
      pz      :     0.029393  p :     0.069099
      px      :     0.015548
      py      :     0.024157
 85 H s       :     0.813778  s :     0.813778
      pz      :     0.025982  p :     0.059038
      px      :     0.016994
      py      :     0.016062
 86 H s       :     0.811117  s :     0.811117
      pz      :     0.017575  p :     0.055435
      px      :     0.017025
      py      :     0.020836
 87 H s       :     0.810407  s :     0.810407
      pz      :     0.034937  p :     0.061380
      px      :     0.013026
      py      :     0.013417
 88 H s       :     0.809153  s :     0.809153
      pz      :     0.036212  p :     0.067229
      px      :     0.016374
      py      :     0.014643
 89 H s       :     0.809718  s :     0.809718
      pz      :     0.020881  p :     0.060588
      px      :     0.023989
      py      :     0.015718


                      *****************************
                      * 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      6.1121     6.0000    -0.1121     4.0171     3.7013     0.3158
  1 C      6.2170     6.0000    -0.2170     4.0359     3.7094     0.3264
  2 C      6.1284     6.0000    -0.1284     3.9557     3.6235     0.3322
  3 C      6.2166     6.0000    -0.2166     4.0117     3.6774     0.3343
  4 C      6.1796     6.0000    -0.1796     4.0288     3.7009     0.3279
  5 H      0.9171     1.0000     0.0829     0.9886     0.9381     0.0505
  6 H      0.9147     1.0000     0.0853     0.9821     0.9311     0.0510
  7 H      0.9325     1.0000     0.0675     0.9841     0.9303     0.0539
  8 H      0.8964     1.0000     0.1036     0.9860     0.9359     0.0501
  9 H      0.9350     1.0000     0.0650     0.9896     0.9346     0.0549
 10 H      0.9166     1.0000     0.0834     0.9928     0.9386     0.0543
 11 H      0.9079     1.0000     0.0921     0.9868     0.9336     0.0532
 12 H      0.9078     1.0000     0.0922     0.9868     0.9334     0.0534
 13 H      0.9127     1.0000     0.0873     0.9927     0.9400     0.0527
 14 H      0.9067     1.0000     0.0933     0.9827     0.9281     0.0546
 15 C      6.1755     6.0000    -0.1755     4.0089     3.6827     0.3262
 16 C      6.1776     6.0000    -0.1776     4.0165     3.6893     0.3272
 17 C      6.1607     6.0000    -0.1607     4.0066     3.6875     0.3191
 18 C      6.1952     6.0000    -0.1952     4.0083     3.6773     0.3310
 19 C      6.1410     6.0000    -0.1410     3.9723     3.6538     0.3185
 20 H      0.9249     1.0000     0.0751     0.9917     0.9392     0.0525
 21 H      0.9150     1.0000     0.0850     0.9851     0.9310     0.0541
 22 H      0.9133     1.0000     0.0867     0.9882     0.9360     0.0522
 23 H      0.9070     1.0000     0.0930     0.9831     0.9309     0.0522
 24 H      0.9181     1.0000     0.0819     0.9861     0.9344     0.0517
 25 H      0.9045     1.0000     0.0955     0.9898     0.9414     0.0484
 26 H      0.9155     1.0000     0.0845     0.9830     0.9269     0.0561
 27 H      0.9059     1.0000     0.0941     0.9834     0.9325     0.0509
 28 H      0.9117     1.0000     0.0883     0.9867     0.9335     0.0532
 29 H      0.9332     1.0000     0.0668     0.9966     0.9448     0.0518
 30 C      6.1931     6.0000    -0.1931     3.9680     3.6420     0.3261
 31 C      6.1724     6.0000    -0.1724     4.0229     3.7010     0.3218
 32 C      6.1684     6.0000    -0.1684     4.0208     3.7056     0.3153
 33 C      6.1501     6.0000    -0.1501     4.0257     3.7072     0.3185
 34 C      6.1525     6.0000    -0.1525     4.0020     3.6810     0.3210
 35 H      0.9384     1.0000     0.0616     0.9999     0.9436     0.0563
 36 H      0.9270     1.0000     0.0730     0.9876     0.9359     0.0518
 37 H      0.9140     1.0000     0.0860     0.9878     0.9336     0.0542
 38 H      0.9109     1.0000     0.0891     0.9791     0.9251     0.0540
 39 H      0.9017     1.0000     0.0983     0.9802     0.9299     0.0503
 40 H      0.9258     1.0000     0.0742     0.9838     0.9304     0.0534
 41 H      0.9150     1.0000     0.0850     0.9917     0.9409     0.0508
 42 H      0.9108     1.0000     0.0892     0.9836     0.9332     0.0504
 43 H      0.9026     1.0000     0.0974     0.9857     0.9341     0.0515
 44 H      0.9209     1.0000     0.0791     0.9927     0.9435     0.0492
 45 C      6.1933     6.0000    -0.1933     4.0080     3.6877     0.3203
 46 C      6.1406     6.0000    -0.1406     3.9702     3.6596     0.3106
 47 C      6.1704     6.0000    -0.1704     4.0011     3.6752     0.3259
 48 C      6.2113     6.0000    -0.2113     4.0164     3.6890     0.3274
 49 C      6.1323     6.0000    -0.1323     3.9900     3.6733     0.3166
 50 H      0.9171     1.0000     0.0829     0.9845     0.9322     0.0524
 51 H      0.9168     1.0000     0.0832     0.9912     0.9422     0.0490
 52 H      0.9143     1.0000     0.0857     0.9848     0.9355     0.0493
 53 H      0.9247     1.0000     0.0753     0.9947     0.9452     0.0495
 54 H      0.9032     1.0000     0.0968     0.9835     0.9308     0.0527
 55 H      0.9239     1.0000     0.0761     0.9835     0.9282     0.0553
 56 H      0.8961     1.0000     0.1039     0.9834     0.9315     0.0519
 57 H      0.9235     1.0000     0.0765     0.9848     0.9321     0.0527
 58 H      0.9110     1.0000     0.0890     0.9882     0.9377     0.0505
 59 H      0.9177     1.0000     0.0823     0.9890     0.9391     0.0499
 60 C      6.1608     6.0000    -0.1608     3.9882     3.6674     0.3208
 61 C      6.1721     6.0000    -0.1721     4.0138     3.6979     0.3159
 62 C      6.1573     6.0000    -0.1573     3.9916     3.6717     0.3199
 63 C      6.1855     6.0000    -0.1855     3.9807     3.6630     0.3176
 64 C      6.1834     6.0000    -0.1834     3.9892     3.6666     0.3226
 65 H      0.9198     1.0000     0.0802     0.9870     0.9343     0.0527
 66 H      0.9057     1.0000     0.0943     0.9819     0.9287     0.0532
 67 H      0.9164     1.0000     0.0836     0.9845     0.9309     0.0536
 68 H      0.9132     1.0000     0.0868     0.9831     0.9308     0.0523
 69 H      0.9119     1.0000     0.0881     0.9845     0.9327     0.0519
 70 H      0.9196     1.0000     0.0804     0.9848     0.9310     0.0538
 71 H      0.9198     1.0000     0.0802     0.9828     0.9273     0.0555
 72 H      0.9051     1.0000     0.0949     0.9859     0.9379     0.0479
 73 H      0.9176     1.0000     0.0824     0.9862     0.9345     0.0517
 74 H      0.9067     1.0000     0.0933     0.9821     0.9297     0.0524
 75 C      6.1322     6.0000    -0.1322     4.0034     3.6838     0.3196
 76 C      6.2091     6.0000    -0.2091     4.0527     3.7282     0.3245
 77 C      6.1559     6.0000    -0.1559     3.9967     3.6769     0.3197
 78 C      6.2151     6.0000    -0.2151     4.0136     3.6874     0.3262
 79 C      6.1360     6.0000    -0.1360     3.9599     3.6365     0.3234
 80 H      0.9065     1.0000     0.0935     0.9868     0.9353     0.0515
 81 H      0.9253     1.0000     0.0747     0.9913     0.9400     0.0513
 82 H      0.8996     1.0000     0.1004     0.9807     0.9286     0.0522
 83 H      0.9125     1.0000     0.0875     0.9863     0.9314     0.0549
 84 H      0.9113     1.0000     0.0887     0.9900     0.9401     0.0499
 85 H      0.9127     1.0000     0.0873     0.9841     0.9305     0.0536
 86 H      0.9173     1.0000     0.0827     0.9832     0.9271     0.0562
 87 H      0.9070     1.0000     0.0930     0.9862     0.9333     0.0530
 88 H      0.9492     1.0000     0.0508     1.0137     0.9615     0.0523
 89 H      0.9157     1.0000     0.0843     0.9922     0.9388     0.0535

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9102 B(  0-C ,  4-C ) :   0.9267 B(  0-C ,  5-H ) :   0.9379 
B(  0-C ,  6-H ) :   0.9500 B(  1-C ,  2-C ) :   0.8968 B(  1-C ,  7-H ) :   0.9658 
B(  1-C ,  8-H ) :   0.9435 B(  2-C ,  3-C ) :   0.8874 B(  2-C ,  9-H ) :   0.9637 
B(  2-C , 10-H ) :   0.9341 B(  3-C ,  4-C ) :   0.9002 B(  3-C , 11-H ) :   0.9551 
B(  3-C , 12-H ) :   0.9514 B(  4-C , 13-H ) :   0.9511 B(  4-C , 14-H ) :   0.9473 
B( 15-C , 16-C ) :   0.9117 B( 15-C , 19-C ) :   0.9016 B( 15-C , 20-H ) :   0.9529 
B( 15-C , 21-H ) :   0.9547 B( 16-C , 17-C ) :   0.9075 B( 16-C , 22-H ) :   0.9497 
B( 16-C , 23-H ) :   0.9442 B( 17-C , 18-C ) :   0.9097 B( 17-C , 24-H ) :   0.9582 
B( 17-C , 25-H ) :   0.9536 B( 18-C , 19-C ) :   0.8988 B( 18-C , 26-H ) :   0.9433 
B( 18-C , 27-H ) :   0.9519 B( 19-C , 28-H ) :   0.9477 B( 19-C , 29-H ) :   0.9520 
B( 30-C , 31-C ) :   0.9075 B( 30-C , 34-C ) :   0.8874 B( 30-C , 35-H ) :   0.9532 
B( 30-C , 36-H ) :   0.9535 B( 31-C , 32-C ) :   0.9232 B( 31-C , 37-H ) :   0.9454 
B( 31-C , 38-H ) :   0.9472 B( 32-C , 33-C ) :   0.9128 B( 32-C , 39-H ) :   0.9540 
B( 32-C , 40-H ) :   0.9588 B( 33-C , 34-C ) :   0.9212 B( 33-C , 41-H ) :   0.9505 
B( 33-C , 42-H ) :   0.9506 B( 34-C , 43-H ) :   0.9455 B( 34-C , 44-H ) :   0.9609 
B( 45-C , 46-C ) :   0.8947 B( 45-C , 49-C ) :   0.9117 B( 45-C , 50-H ) :   0.9544 
B( 45-C , 51-H ) :   0.9569 B( 46-C , 47-C ) :   0.9008 B( 46-C , 52-H ) :   0.9470 
B( 46-C , 53-H ) :   0.9605 B( 47-C , 48-C ) :   0.9023 B( 47-C , 54-H ) :   0.9425 
B( 47-C , 55-H ) :   0.9610 B( 48-C , 49-C ) :   0.9085 B( 48-C , 56-H ) :   0.9396 
B( 48-C , 57-H ) :   0.9567 B( 49-C , 58-H ) :   0.9464 B( 49-C , 59-H ) :   0.9510 
B( 60-C , 61-C ) :   0.9126 B( 60-C , 64-C ) :   0.9004 B( 60-C , 65-H ) :   0.9504 
B( 60-C , 66-H ) :   0.9442 B( 61-C , 62-C ) :   0.9165 B( 61-C , 67-H ) :   0.9494 
B( 61-C , 68-H ) :   0.9508 B( 62-C , 63-C ) :   0.8965 B( 62-C , 69-H ) :   0.9489 
B( 62-C , 70-H ) :   0.9499 B( 63-C , 64-C ) :   0.8989 B( 63-C , 71-H ) :   0.9464 
B( 63-C , 72-H ) :   0.9563 B( 64-C , 73-H ) :   0.9565 B( 64-C , 74-H ) :   0.9469 
B( 75-C , 76-C ) :   0.9308 B( 75-C , 79-C ) :   0.8934 B( 75-C , 80-H ) :   0.9420 
B( 75-C , 81-H ) :   0.9597 B( 76-C , 77-C ) :   0.9142 B( 76-C , 82-H ) :   0.9480 
B( 76-C , 83-H ) :   0.9443 B( 77-C , 78-C ) :   0.9043 B( 77-C , 84-H ) :   0.9598 
B( 77-C , 85-H ) :   0.9503 B( 78-C , 79-C ) :   0.9108 B( 78-C , 86-H ) :   0.9480 
B( 78-C , 87-H ) :   0.9496 B( 79-C , 88-H ) :   0.9533 B( 79-C , 89-H ) :   0.9390 



                *******************************************
                * 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 :   -0.177850
   1 C :   -0.253148
   2 C :   -0.199863
   3 C :   -0.251659
   4 C :   -0.221328
   5 H :    0.103830
   6 H :    0.117595
   7 H :    0.096214
   8 H :    0.124719
   9 H :    0.098212
  10 H :    0.113042
  11 H :    0.112932
  12 H :    0.113860
  13 H :    0.110267
  14 H :    0.116042
  15 C :   -0.228613
  16 C :   -0.222684
  17 C :   -0.215070
  18 C :   -0.235365
  19 C :   -0.202228
  20 H :    0.106650
  21 H :    0.109865
  22 H :    0.111328
  23 H :    0.114801
  24 H :    0.107051
  25 H :    0.119625
  26 H :    0.108985
  27 H :    0.116726
  28 H :    0.114541
  29 H :    0.095117
  30 C :   -0.249954
  31 C :   -0.217511
  32 C :   -0.222945
  33 C :   -0.199417
  34 C :   -0.201301
  35 H :    0.094256
  36 H :    0.102596
  37 H :    0.110619
  38 H :    0.110410
  39 H :    0.121255
  40 H :    0.102903
  41 H :    0.107599
  42 H :    0.111867
  43 H :    0.119987
  44 H :    0.106004
  45 C :   -0.241494
  46 C :   -0.200485
  47 C :   -0.219089
  48 C :   -0.256580
  49 C :   -0.182584
  50 H :    0.109792
  51 H :    0.109574
  52 H :    0.109953
  53 H :    0.108029
  54 H :    0.116910
  55 H :    0.104779
  56 H :    0.125397
  57 H :    0.103638
  58 H :    0.110768
  59 H :    0.106238
  60 C :   -0.209982
  61 C :   -0.222284
  62 C :   -0.211793
  63 C :   -0.234323
  64 C :   -0.234903
  65 H :    0.105615
  66 H :    0.116471
  67 H :    0.109103
  68 H :    0.112808
  69 H :    0.113421
  70 H :    0.106550
  71 H :    0.106143
  72 H :    0.119430
  73 H :    0.109726
  74 H :    0.117699
  75 C :   -0.200683
  76 C :   -0.240855
  77 C :   -0.209848
  78 C :   -0.243200
  79 C :   -0.205468
  80 H :    0.117534
  81 H :    0.105370
  82 H :    0.119431
  83 H :    0.110304
  84 H :    0.112553
  85 H :    0.111501
  86 H :    0.108096
  87 H :    0.112961
  88 H :    0.080601
  89 H :    0.113215
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.274527
   1 C :   -0.262376
   2 C :   -0.280097
   3 C :   -0.260582
   4 C :   -0.245651
   5 H :    0.137500
   6 H :    0.135748
   7 H :    0.128472
   8 H :    0.123493
   9 H :    0.135319
  10 H :    0.132882
  11 H :    0.130115
  12 H :    0.136010
  13 H :    0.122346
  14 H :    0.142701
  15 C :   -0.264650
  16 C :   -0.249963
  17 C :   -0.253263
  18 C :   -0.252253
  19 C :   -0.277115
  20 H :    0.126567
  21 H :    0.137058
  22 H :    0.130682
  23 H :    0.128871
  24 H :    0.131040
  25 H :    0.114360
  26 H :    0.140286
  27 H :    0.122171
  28 H :    0.144375
  29 H :    0.124306
  30 C :   -0.274818
  31 C :   -0.277014
  32 C :   -0.282123
  33 C :   -0.242094
  34 C :   -0.242009
  35 H :    0.128853
  36 H :    0.122936
  37 H :    0.142443
  38 H :    0.141384
  39 H :    0.129934
  40 H :    0.139353
  41 H :    0.130287
  42 H :    0.129578
  43 H :    0.130039
  44 H :    0.120636
  45 C :   -0.251864
  46 C :   -0.276441
  47 C :   -0.266408
  48 C :   -0.257511
  49 C :   -0.251034
  50 H :    0.130570
  51 H :    0.121132
  52 H :    0.125838
  53 H :    0.128513
  54 H :    0.135465
  55 H :    0.140264
  56 H :    0.129536
  57 H :    0.129470
  58 H :    0.132300
  59 H :    0.130248
  60 C :   -0.264845
  61 C :   -0.282050
  62 C :   -0.265249
  63 C :   -0.265038
  64 C :   -0.261944
  65 H :    0.136603
  66 H :    0.138265
  67 H :    0.138422
  68 H :    0.136534
  69 H :    0.131905
  70 H :    0.137571
  71 H :    0.142659
  72 H :    0.113799
  73 H :    0.129499
  74 H :    0.130970
  75 C :   -0.266895
  76 C :   -0.264926
  77 C :   -0.261302
  78 C :   -0.286944
  79 C :   -0.277533
  80 H :    0.128907
  81 H :    0.129335
  82 H :    0.137485
  83 H :    0.145594
  84 H :    0.123832
  85 H :    0.138218
  86 H :    0.145944
  87 H :    0.137360
  88 H :    0.132166
  89 H :    0.140365

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767201  s :     2.767201
      pz      :     1.012679  p :     3.035962
      px      :     1.011129
      py      :     1.012154
      dz2     :     0.075333  d :     0.422048
      dxz     :     0.102118
      dyz     :     0.089801
      dx2y2   :     0.066163
      dxy     :     0.088634
      f0      :     0.010990  f :     0.049315
      f+1     :     0.005111
      f-1     :     0.007851
      f+2     :     0.006156
      f-2     :     0.006237
      f+3     :     0.004680
      f-3     :     0.008291
  1 C s       :     2.779705  s :     2.779705
      pz      :     0.992179  p :     3.021388
      px      :     1.021684
      py      :     1.007525
      dz2     :     0.085465  d :     0.417247
      dxz     :     0.086996
      dyz     :     0.085857
      dx2y2   :     0.050641
      dxy     :     0.108289
      f0      :     0.007877  f :     0.044036
      f+1     :     0.004973
      f-1     :     0.008776
      f+2     :     0.004328
      f-2     :     0.005500
      f+3     :     0.005383
      f-3     :     0.007198
  2 C s       :     2.793532  s :     2.793532
      pz      :     0.988401  p :     3.023095
      px      :     1.013420
      py      :     1.021274
      dz2     :     0.100056  d :     0.417479
      dxz     :     0.074292
      dyz     :     0.085750
      dx2y2   :     0.110249
      dxy     :     0.047131
      f0      :     0.006241  f :     0.045991
      f+1     :     0.009471
      f-1     :     0.005990
      f+2     :     0.007353
      f-2     :     0.007404
      f+3     :     0.005226
      f-3     :     0.004307
  3 C s       :     2.800299  s :     2.800299
      pz      :     0.994787  p :     3.029131
      px      :     1.015041
      py      :     1.019303
      dz2     :     0.056242  d :     0.387824
      dxz     :     0.092505
      dyz     :     0.098434
      dx2y2   :     0.057925
      dxy     :     0.082717
      f0      :     0.005911  f :     0.043328
      f+1     :     0.006244
      f-1     :     0.007728
      f+2     :     0.004933
      f-2     :     0.006512
      f+3     :     0.006259
      f-3     :     0.005740
  4 C s       :     2.794545  s :     2.794545
      pz      :     0.991395  p :     3.014924
      px      :     1.019393
      py      :     1.004136
      dz2     :     0.108672  d :     0.393762
      dxz     :     0.084834
      dyz     :     0.078783
      dx2y2   :     0.090277
      dxy     :     0.031195
      f0      :     0.007134  f :     0.042421
      f+1     :     0.008150
      f-1     :     0.007732
      f+2     :     0.004945
      f-2     :     0.007623
      f+3     :     0.003905
      f-3     :     0.002932
  5 H s       :     0.796118  s :     0.796118
      pz      :     0.016847  p :     0.066382
      px      :     0.024821
      py      :     0.024714
  6 H s       :     0.795335  s :     0.795335
      pz      :     0.022460  p :     0.068917
      px      :     0.029579
      py      :     0.016878
  7 H s       :     0.799744  s :     0.799744
      pz      :     0.018150  p :     0.071784
      px      :     0.026718
      py      :     0.026917
  8 H s       :     0.807630  s :     0.807630
      pz      :     0.024538  p :     0.068877
      px      :     0.025278
      py      :     0.019061
  9 H s       :     0.799237  s :     0.799237
      pz      :     0.018302  p :     0.065444
      px      :     0.015525
      py      :     0.031617
 10 H s       :     0.807484  s :     0.807484
      pz      :     0.011843  p :     0.059634
      px      :     0.035435
      py      :     0.012355
 11 H s       :     0.804957  s :     0.804957
      pz      :     0.024399  p :     0.064929
      px      :     0.017837
      py      :     0.022693
 12 H s       :     0.800081  s :     0.800081
      pz      :     0.018388  p :     0.063910
      px      :     0.023872
      py      :     0.021650
 13 H s       :     0.807353  s :     0.807353
      pz      :     0.015939  p :     0.070301
      px      :     0.038073
      py      :     0.016288
 14 H s       :     0.799289  s :     0.799289
      pz      :     0.011729  p :     0.058010
      px      :     0.013205
      py      :     0.033076
 15 C s       :     2.787591  s :     2.787591
      pz      :     1.022284  p :     3.021273
      px      :     1.006979
      py      :     0.992010
      dz2     :     0.048714  d :     0.411027
      dxz     :     0.105492
      dyz     :     0.067875
      dx2y2   :     0.097062
      dxy     :     0.091883
      f0      :     0.003670  f :     0.044759
      f+1     :     0.006609
      f-1     :     0.006085
      f+2     :     0.005460
      f-2     :     0.005221
      f+3     :     0.010558
      f-3     :     0.007156
 16 C s       :     2.802649  s :     2.802649
      pz      :     1.028613  p :     3.024705
      px      :     1.001328
      py      :     0.994764
      dz2     :     0.091052  d :     0.381471
      dxz     :     0.057233
      dyz     :     0.056128
      dx2y2   :     0.083733
      dxy     :     0.093324
      f0      :     0.005478  f :     0.041137
      f+1     :     0.003654
      f-1     :     0.003118
      f+2     :     0.007498
      f-2     :     0.006441
      f+3     :     0.007262
      f-3     :     0.007686
 17 C s       :     2.784080  s :     2.784080
      pz      :     1.041700  p :     3.036456
      px      :     0.999060
      py      :     0.995695
      dz2     :     0.066070  d :     0.391310
      dxz     :     0.062567
      dyz     :     0.071640
      dx2y2   :     0.079659
      dxy     :     0.111374
      f0      :     0.005071  f :     0.041417
      f+1     :     0.004952
      f-1     :     0.004582
      f+2     :     0.004016
      f-2     :     0.006028
      f+3     :     0.007507
      f-3     :     0.009260
 18 C s       :     2.801402  s :     2.801402
      pz      :     1.027404  p :     3.017688
      px      :     1.000937
      py      :     0.989347
      dz2     :     0.044911  d :     0.391186
      dxz     :     0.103126
      dyz     :     0.057112
      dx2y2   :     0.094909
      dxy     :     0.091128
      f0      :     0.004554  f :     0.041977
      f+1     :     0.004727
      f-1     :     0.003770
      f+2     :     0.005227
      f-2     :     0.005680
      f+3     :     0.008221
      f-3     :     0.009798
 19 C s       :     2.774610  s :     2.774610
      pz      :     1.023958  p :     3.041018
      px      :     1.008845
      py      :     1.008215
      dz2     :     0.055572  d :     0.414463
      dxz     :     0.069367
      dyz     :     0.086494
      dx2y2   :     0.098054
      dxy     :     0.104974
      f0      :     0.004967  f :     0.047024
      f+1     :     0.005684
      f-1     :     0.004228
      f+2     :     0.005169
      f-2     :     0.007078
      f+3     :     0.011016
      f-3     :     0.008882
 20 H s       :     0.804830  s :     0.804830
      pz      :     0.029346  p :     0.068602
      px      :     0.020029
      py      :     0.019227
 21 H s       :     0.801920  s :     0.801920
      pz      :     0.027045  p :     0.061022
      px      :     0.020706
      py      :     0.013271
 22 H s       :     0.804068  s :     0.804068
      pz      :     0.018642  p :     0.065250
      px      :     0.026015
      py      :     0.020593
 23 H s       :     0.808100  s :     0.808100
      pz      :     0.036359  p :     0.063029
      px      :     0.012991
      py      :     0.013679
 24 H s       :     0.800036  s :     0.800036
      pz      :     0.034474  p :     0.068925
      px      :     0.015669
      py      :     0.018782
 25 H s       :     0.809929  s :     0.809929
      pz      :     0.022870  p :     0.075711
      px      :     0.025060
      py      :     0.027780
 26 H s       :     0.804029  s :     0.804029
      pz      :     0.027936  p :     0.055685
      px      :     0.016229
      py      :     0.011520
 27 H s       :     0.809087  s :     0.809087
      pz      :     0.027582  p :     0.068742
      px      :     0.025903
      py      :     0.015257
 28 H s       :     0.793440  s :     0.793440
      pz      :     0.031483  p :     0.062185
      px      :     0.014124
      py      :     0.016578
 29 H s       :     0.804653  s :     0.804653
      pz      :     0.025871  p :     0.071041
      px      :     0.018118
      py      :     0.027053
 30 C s       :     2.777442  s :     2.777442
      pz      :     1.007855  p :     3.035146
      px      :     1.023662
      py      :     1.003629
      dz2     :     0.087474  d :     0.417308
      dxz     :     0.084164
      dyz     :     0.084511
      dx2y2   :     0.086331
      dxy     :     0.074827
      f0      :     0.004867  f :     0.044922
      f+1     :     0.006172
      f-1     :     0.007668
      f+2     :     0.007727
      f-2     :     0.006327
      f+3     :     0.006351
      f-3     :     0.005810
 31 C s       :     2.779939  s :     2.779939
      pz      :     1.006843  p :     3.016040
      px      :     1.008195
      py      :     1.001003
      dz2     :     0.074515  d :     0.432440
      dxz     :     0.094163
      dyz     :     0.104280
      dx2y2   :     0.055327
      dxy     :     0.104155
      f0      :     0.008660  f :     0.048595
      f+1     :     0.005462
      f-1     :     0.007171
      f+2     :     0.007606
      f-2     :     0.007106
      f+3     :     0.006335
      f-3     :     0.006255
 32 C s       :     2.763788  s :     2.763788
      pz      :     1.010876  p :     3.028660
      px      :     1.013272
      py      :     1.004512
      dz2     :     0.104832  d :     0.439333
      dxz     :     0.038523
      dyz     :     0.092277
      dx2y2   :     0.121495
      dxy     :     0.082207
      f0      :     0.005384  f :     0.050343
      f+1     :     0.006486
      f-1     :     0.007373
      f+2     :     0.006877
      f-2     :     0.007685
      f+3     :     0.009519
      f-3     :     0.007019
 33 C s       :     2.783964  s :     2.783964
      pz      :     1.010964  p :     3.023182
      px      :     1.002024
      py      :     1.010194
      dz2     :     0.066889  d :     0.391468
      dxz     :     0.069233
      dyz     :     0.083910
      dx2y2   :     0.073047
      dxy     :     0.098390
      f0      :     0.004473  f :     0.043479
      f+1     :     0.005988
      f-1     :     0.005759
      f+2     :     0.006622
      f-2     :     0.005991
      f+3     :     0.005744
      f-3     :     0.008902
 34 C s       :     2.784783  s :     2.784783
      pz      :     1.012059  p :     3.030826
      px      :     1.015421
      py      :     1.003346
      dz2     :     0.056146  d :     0.384145
      dxz     :     0.077664
      dyz     :     0.096184
      dx2y2   :     0.102219
      dxy     :     0.051932
      f0      :     0.005701  f :     0.042255
      f+1     :     0.004290
      f-1     :     0.006997
      f+2     :     0.006468
      f-2     :     0.005294
      f+3     :     0.007585
      f-3     :     0.005921
 35 H s       :     0.804886  s :     0.804886
      pz      :     0.016520  p :     0.066261
      px      :     0.034043
      py      :     0.015698
 36 H s       :     0.805660  s :     0.805660
      pz      :     0.033147  p :     0.071404
      px      :     0.021952
      py      :     0.016305
 37 H s       :     0.797620  s :     0.797620
      pz      :     0.018476  p :     0.059937
      px      :     0.021404
      py      :     0.020057
 38 H s       :     0.800179  s :     0.800179
      pz      :     0.019409  p :     0.058437
      px      :     0.020225
      py      :     0.018804
 39 H s       :     0.802912  s :     0.802912
      pz      :     0.015670  p :     0.067154
      px      :     0.037164
      py      :     0.014320
 40 H s       :     0.795956  s :     0.795956
      pz      :     0.032358  p :     0.064690
      px      :     0.015871
      py      :     0.016462
 41 H s       :     0.801797  s :     0.801797
      pz      :     0.017724  p :     0.067916
      px      :     0.028818
      py      :     0.021375
 42 H s       :     0.802693  s :     0.802693
      pz      :     0.031266  p :     0.067729
      px      :     0.018509
      py      :     0.017954
 43 H s       :     0.804609  s :     0.804609
      pz      :     0.025823  p :     0.065351
      px      :     0.013742
      py      :     0.025787
 44 H s       :     0.801739  s :     0.801739
      pz      :     0.021541  p :     0.077625
      px      :     0.036282
      py      :     0.019803
 45 C s       :     2.769847  s :     2.769847
      pz      :     1.005411  p :     3.019117
      px      :     1.013340
      py      :     1.000366
      dz2     :     0.073433  d :     0.416645
      dxz     :     0.068334
      dyz     :     0.102486
      dx2y2   :     0.079692
      dxy     :     0.092701
      f0      :     0.005541  f :     0.046254
      f+1     :     0.005214
      f-1     :     0.008446
      f+2     :     0.006246
      f-2     :     0.006231
      f+3     :     0.007280
      f-3     :     0.007295
 46 C s       :     2.752352  s :     2.752352
      pz      :     1.016724  p :     3.036791
      px      :     1.013889
      py      :     1.006178
      dz2     :     0.099131  d :     0.435691
      dxz     :     0.058487
      dyz     :     0.065928
      dx2y2   :     0.114512
      dxy     :     0.097634
      f0      :     0.007269  f :     0.051607
      f+1     :     0.003961
      f-1     :     0.004392
      f+2     :     0.009468
      f-2     :     0.007242
      f+3     :     0.011290
      f-3     :     0.007986
 47 C s       :     2.785629  s :     2.785629
      pz      :     0.995691  p :     3.007733
      px      :     1.011633
      py      :     1.000408
      dz2     :     0.076379  d :     0.426671
      dxz     :     0.115114
      dyz     :     0.054663
      dx2y2   :     0.108089
      dxy     :     0.072426
      f0      :     0.004471  f :     0.046376
      f+1     :     0.009147
      f-1     :     0.004996
      f+2     :     0.006237
      f-2     :     0.006142
      f+3     :     0.008953
      f-3     :     0.006430
 48 C s       :     2.794650  s :     2.794650
      pz      :     1.012225  p :     3.029003
      px      :     1.012529
      py      :     1.004248
      dz2     :     0.084217  d :     0.390817
      dxz     :     0.049596
      dyz     :     0.088474
      dx2y2   :     0.096050
      dxy     :     0.072480
      f0      :     0.005603  f :     0.043040
      f+1     :     0.004114
      f-1     :     0.006267
      f+2     :     0.005860
      f-2     :     0.006822
      f+3     :     0.006586
      f-3     :     0.007788
 49 C s       :     2.781475  s :     2.781475
      pz      :     1.008711  p :     3.028920
      px      :     1.007795
      py      :     1.012414
      dz2     :     0.085370  d :     0.394749
      dxz     :     0.079025
      dyz     :     0.060655
      dx2y2   :     0.072171
      dxy     :     0.097529
      f0      :     0.005702  f :     0.045890
      f+1     :     0.007446
      f-1     :     0.004400
      f+2     :     0.006269
      f-2     :     0.007484
      f+3     :     0.006278
      f-3     :     0.008310
 50 H s       :     0.802743  s :     0.802743
      pz      :     0.028768  p :     0.066687
      px      :     0.016337
      py      :     0.021582
 51 H s       :     0.804069  s :     0.804069
      pz      :     0.020954  p :     0.074798
      px      :     0.033234
      py      :     0.020611
 52 H s       :     0.804054  s :     0.804054
      pz      :     0.019004  p :     0.070108
      px      :     0.032724
      py      :     0.018380
 53 H s       :     0.798828  s :     0.798828
      pz      :     0.038221  p :     0.072659
      px      :     0.016805
      py      :     0.017634
 54 H s       :     0.802615  s :     0.802615
      pz      :     0.013939  p :     0.061921
      px      :     0.014351
      py      :     0.033631
 55 H s       :     0.798261  s :     0.798261
      pz      :     0.027796  p :     0.061475
      px      :     0.020118
      py      :     0.013561
 56 H s       :     0.807576  s :     0.807576
      pz      :     0.032970  p :     0.062888
      px      :     0.014027
      py      :     0.015891
 57 H s       :     0.803416  s :     0.803416
      pz      :     0.017570  p :     0.067115
      px      :     0.033562
      py      :     0.015983
 58 H s       :     0.801074  s :     0.801074
      pz      :     0.032904  p :     0.066626
      px      :     0.018820
      py      :     0.014902
 59 H s       :     0.799517  s :     0.799517
      pz      :     0.018567  p :     0.070235
      px      :     0.025180
      py      :     0.026488
 60 C s       :     2.786761  s :     2.786761
      pz      :     1.021220  p :     3.018889
      px      :     0.985800
      py      :     1.011869
      dz2     :     0.106171  d :     0.412362
      dxz     :     0.057990
      dyz     :     0.052320
      dx2y2   :     0.086902
      dxy     :     0.108979
      f0      :     0.005985  f :     0.046832
      f+1     :     0.003902
      f-1     :     0.006207
      f+2     :     0.008511
      f-2     :     0.006387
      f+3     :     0.008738
      f-3     :     0.007101
 61 C s       :     2.773588  s :     2.773588
      pz      :     1.015600  p :     3.025190
      px      :     0.992886
      py      :     1.016704
      dz2     :     0.057780  d :     0.434188
      dxz     :     0.108847
      dyz     :     0.087850
      dx2y2   :     0.087149
      dxy     :     0.092562
      f0      :     0.005333  f :     0.049084
      f+1     :     0.006453
      f-1     :     0.008252
      f+2     :     0.006250
      f-2     :     0.006531
      f+3     :     0.009113
      f-3     :     0.007151
 62 C s       :     2.779301  s :     2.779301
      pz      :     1.019418  p :     3.018402
      px      :     0.996648
      py      :     1.002335
      dz2     :     0.091153  d :     0.420678
      dxz     :     0.078359
      dyz     :     0.049471
      dx2y2   :     0.106294
      dxy     :     0.095401
      f0      :     0.005773  f :     0.046869
      f+1     :     0.006404
      f-1     :     0.002778
      f+2     :     0.006513
      f-2     :     0.008806
      f+3     :     0.009691
      f-3     :     0.006904
 63 C s       :     2.776605  s :     2.776605
      pz      :     1.013085  p :     3.031622
      px      :     1.009861
      py      :     1.008677
      dz2     :     0.074801  d :     0.410249
      dxz     :     0.072376
      dyz     :     0.080999
      dx2y2   :     0.074579
      dxy     :     0.107493
      f0      :     0.004624  f :     0.046562
      f+1     :     0.005482
      f-1     :     0.007602
      f+2     :     0.004659
      f-2     :     0.007566
      f+3     :     0.007676
      f-3     :     0.008954
 64 C s       :     2.781602  s :     2.781602
      pz      :     1.026914  p :     3.028509
      px      :     0.986985
      py      :     1.014611
      dz2     :     0.064901  d :     0.407137
      dxz     :     0.100763
      dyz     :     0.061901
      dx2y2   :     0.109911
      dxy     :     0.069661
      f0      :     0.004680  f :     0.044695
      f+1     :     0.007560
      f-1     :     0.004662
      f+2     :     0.008121
      f-2     :     0.004138
      f+3     :     0.006178
      f-3     :     0.009355
 65 H s       :     0.797983  s :     0.797983
      pz      :     0.035743  p :     0.065414
      px      :     0.015211
      py      :     0.014460
 66 H s       :     0.803372  s :     0.803372
      pz      :     0.013287  p :     0.058362
      px      :     0.019252
      py      :     0.025824
 67 H s       :     0.801286  s :     0.801286
      pz      :     0.022328  p :     0.060292
      px      :     0.024138
      py      :     0.013826
 68 H s       :     0.799365  s :     0.799365
      pz      :     0.023185  p :     0.064101
      px      :     0.017542
      py      :     0.023374
 69 H s       :     0.802990  s :     0.802990
      pz      :     0.035428  p :     0.065105
      px      :     0.014771
      py      :     0.014905
 70 H s       :     0.800985  s :     0.800985
      pz      :     0.015863  p :     0.061444
      px      :     0.014709
      py      :     0.030872
 71 H s       :     0.801130  s :     0.801130
      pz      :     0.027349  p :     0.056211
      px      :     0.013224
      py      :     0.015638
 72 H s       :     0.809109  s :     0.809109
      pz      :     0.020601  p :     0.077092
      px      :     0.030880
      py      :     0.025611
 73 H s       :     0.799538  s :     0.799538
      pz      :     0.019783  p :     0.070962
      px      :     0.017113
      py      :     0.034066
 74 H s       :     0.805222  s :     0.805222
      pz      :     0.028102  p :     0.063807
      px      :     0.021287
      py      :     0.014419
 75 C s       :     2.769724  s :     2.769724
      pz      :     1.031456  p :     3.023059
      px      :     0.991890
      py      :     0.999713
      dz2     :     0.054635  d :     0.426661
      dxz     :     0.064240
      dyz     :     0.102604
      dx2y2   :     0.109179
      dxy     :     0.096003
      f0      :     0.003989  f :     0.047451
      f+1     :     0.004835
      f-1     :     0.006375
      f+2     :     0.006368
      f-2     :     0.006291
      f+3     :     0.011632
      f-3     :     0.007962
 76 C s       :     2.787029  s :     2.787029
      pz      :     1.014970  p :     3.016529
      px      :     1.000633
      py      :     1.000926
      dz2     :     0.073526  d :     0.414264
      dxz     :     0.075316
      dyz     :     0.065801
      dx2y2   :     0.102355
      dxy     :     0.097266
      f0      :     0.005659  f :     0.047104
      f+1     :     0.003797
      f-1     :     0.004119
      f+2     :     0.006603
      f-2     :     0.007670
      f+3     :     0.010191
      f-3     :     0.009067
 77 C s       :     2.780486  s :     2.780486
      pz      :     1.028703  p :     3.022333
      px      :     0.998082
      py      :     0.995548
      dz2     :     0.046791  d :     0.412119
      dxz     :     0.073873
      dyz     :     0.097982
      dx2y2   :     0.098873
      dxy     :     0.094600
      f0      :     0.003646  f :     0.046363
      f+1     :     0.006317
      f-1     :     0.005962
      f+2     :     0.006168
      f-2     :     0.004579
      f+3     :     0.007825
      f-3     :     0.011866
 78 C s       :     2.777730  s :     2.777730
      pz      :     1.010218  p :     3.014552
      px      :     0.999979
      py      :     1.004355
      dz2     :     0.087612  d :     0.444867
      dxz     :     0.066076
      dyz     :     0.070350
      dx2y2   :     0.102038
      dxy     :     0.118791
      f0      :     0.006160  f :     0.049795
      f+1     :     0.003951
      f-1     :     0.004461
      f+2     :     0.007577
      f-2     :     0.008014
      f+3     :     0.009032
      f-3     :     0.010600
 79 C s       :     2.772290  s :     2.772290
      pz      :     1.016975  p :     3.028349
      px      :     0.993101
      py      :     1.018273
      dz2     :     0.076856  d :     0.427888
      dxz     :     0.077783
      dyz     :     0.068503
      dx2y2   :     0.094950
      dxy     :     0.109796
      f0      :     0.006478  f :     0.049006
      f+1     :     0.003560
      f-1     :     0.004961
      f+2     :     0.005089
      f-2     :     0.007265
      f+3     :     0.011094
      f-3     :     0.010560
 80 H s       :     0.805470  s :     0.805470
      pz      :     0.030771  p :     0.065623
      px      :     0.013592
      py      :     0.021259
 81 H s       :     0.797690  s :     0.797690
      pz      :     0.028986  p :     0.072975
      px      :     0.018111
      py      :     0.025877
 82 H s       :     0.801612  s :     0.801612
      pz      :     0.033869  p :     0.060903
      px      :     0.014450
      py      :     0.012585
 83 H s       :     0.796782  s :     0.796782
      pz      :     0.019878  p :     0.057624
      px      :     0.024255
      py      :     0.013491
 84 H s       :     0.805737  s :     0.805737
      pz      :     0.029629  p :     0.070431
      px      :     0.016263
      py      :     0.024540
 85 H s       :     0.801486  s :     0.801486
      pz      :     0.026179  p :     0.060297
      px      :     0.017529
      py      :     0.016588
 86 H s       :     0.797252  s :     0.797252
      pz      :     0.017867  p :     0.056804
      px      :     0.017593
      py      :     0.021344
 87 H s       :     0.800099  s :     0.800099
      pz      :     0.034838  p :     0.062540
      px      :     0.013676
      py      :     0.014026
 88 H s       :     0.799310  s :     0.799310
      pz      :     0.036131  p :     0.068523
      px      :     0.017019
      py      :     0.015373
 89 H s       :     0.797762  s :     0.797762
      pz      :     0.021175  p :     0.061873
      px      :     0.024393
      py      :     0.016305


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1779     6.0000    -0.1779     4.0150     3.7033     0.3117
  1 C      6.2531     6.0000    -0.2531     4.0003     3.6784     0.3218
  2 C      6.1999     6.0000    -0.1999     3.9427     3.6145     0.3282
  3 C      6.2517     6.0000    -0.2517     3.9892     3.6596     0.3296
  4 C      6.2213     6.0000    -0.2213     4.0125     3.6893     0.3232
  5 H      0.8962     1.0000     0.1038     0.9811     0.9315     0.0496
  6 H      0.8824     1.0000     0.1176     0.9759     0.9264     0.0495
  7 H      0.9038     1.0000     0.0962     0.9784     0.9259     0.0525
  8 H      0.8753     1.0000     0.1247     0.9781     0.9291     0.0490
  9 H      0.9018     1.0000     0.0982     0.9785     0.9250     0.0535
 10 H      0.8870     1.0000     0.1130     0.9869     0.9340     0.0529
 11 H      0.8871     1.0000     0.1129     0.9833     0.9312     0.0521
 12 H      0.8861     1.0000     0.1139     0.9775     0.9251     0.0524
 13 H      0.8897     1.0000     0.1103     0.9886     0.9371     0.0515
 14 H      0.8840     1.0000     0.1160     0.9743     0.9208     0.0535
 15 C      6.2286     6.0000    -0.2286     3.9914     3.6696     0.3218
 16 C      6.2227     6.0000    -0.2227     3.9966     3.6735     0.3232
 17 C      6.2151     6.0000    -0.2151     3.9896     3.6742     0.3154
 18 C      6.2354     6.0000    -0.2354     3.9901     3.6635     0.3266
 19 C      6.2022     6.0000    -0.2022     3.9703     3.6561     0.3142
 20 H      0.8934     1.0000     0.1066     0.9843     0.9331     0.0511
 21 H      0.8901     1.0000     0.1099     0.9772     0.9242     0.0529
 22 H      0.8887     1.0000     0.1113     0.9791     0.9279     0.0511
 23 H      0.8852     1.0000     0.1148     0.9769     0.9256     0.0513
 24 H      0.8929     1.0000     0.1071     0.9758     0.9251     0.0507
 25 H      0.8804     1.0000     0.1196     0.9805     0.9331     0.0474
 26 H      0.8910     1.0000     0.1090     0.9743     0.9192     0.0551
 27 H      0.8833     1.0000     0.1167     0.9769     0.9271     0.0499
 28 H      0.8855     1.0000     0.1145     0.9779     0.9258     0.0521
 29 H      0.9049     1.0000     0.0951     0.9894     0.9389     0.0504
 30 C      6.2500     6.0000    -0.2500     3.9618     3.6401     0.3216
 31 C      6.2175     6.0000    -0.2175     4.0122     3.6949     0.3173
 32 C      6.2229     6.0000    -0.2229     4.0104     3.6992     0.3112
 33 C      6.1994     6.0000    -0.1994     4.0062     3.6914     0.3147
 34 C      6.2013     6.0000    -0.2013     3.9871     3.6699     0.3171
 35 H      0.9057     1.0000     0.0943     0.9911     0.9362     0.0548
 36 H      0.8974     1.0000     0.1026     0.9766     0.9261     0.0505
 37 H      0.8894     1.0000     0.1106     0.9797     0.9265     0.0531
 38 H      0.8896     1.0000     0.1104     0.9726     0.9196     0.0531
 39 H      0.8787     1.0000     0.1213     0.9731     0.9238     0.0493
 40 H      0.8971     1.0000     0.1029     0.9732     0.9210     0.0522
 41 H      0.8924     1.0000     0.1076     0.9832     0.9333     0.0499
 42 H      0.8881     1.0000     0.1119     0.9764     0.9270     0.0494
 43 H      0.8800     1.0000     0.1200     0.9783     0.9278     0.0505
 44 H      0.8940     1.0000     0.1060     0.9831     0.9350     0.0482
 45 C      6.2415     6.0000    -0.2415     3.9765     3.6602     0.3164
 46 C      6.2005     6.0000    -0.2005     3.9548     3.6480     0.3067
 47 C      6.2191     6.0000    -0.2191     3.9819     3.6603     0.3216
 48 C      6.2566     6.0000    -0.2566     3.9945     3.6711     0.3233
 49 C      6.1826     6.0000    -0.1826     3.9721     3.6593     0.3127
 50 H      0.8902     1.0000     0.1098     0.9791     0.9280     0.0512
 51 H      0.8904     1.0000     0.1096     0.9828     0.9350     0.0478
 52 H      0.8900     1.0000     0.1100     0.9783     0.9300     0.0483
 53 H      0.8920     1.0000     0.1080     0.9845     0.9364     0.0481
 54 H      0.8831     1.0000     0.1169     0.9765     0.9248     0.0517
 55 H      0.8952     1.0000     0.1048     0.9799     0.9259     0.0539
 56 H      0.8746     1.0000     0.1254     0.9766     0.9256     0.0509
 57 H      0.8964     1.0000     0.1036     0.9759     0.9244     0.0516
 58 H      0.8892     1.0000     0.1108     0.9817     0.9321     0.0496
 59 H      0.8938     1.0000     0.1062     0.9825     0.9336     0.0489
 60 C      6.2100     6.0000    -0.2100     3.9741     3.6574     0.3167
 61 C      6.2223     6.0000    -0.2223     3.9971     3.6854     0.3118
 62 C      6.2118     6.0000    -0.2118     3.9752     3.6593     0.3159
 63 C      6.2343     6.0000    -0.2343     3.9709     3.6576     0.3133
 64 C      6.2349     6.0000    -0.2349     3.9719     3.6532     0.3186
 65 H      0.8944     1.0000     0.1056     0.9785     0.9268     0.0517
 66 H      0.8835     1.0000     0.1165     0.9757     0.9235     0.0523
 67 H      0.8909     1.0000     0.1091     0.9765     0.9239     0.0526
 68 H      0.8872     1.0000     0.1128     0.9748     0.9235     0.0512
 69 H      0.8866     1.0000     0.1134     0.9761     0.9253     0.0508
 70 H      0.8934     1.0000     0.1066     0.9771     0.9243     0.0527
 71 H      0.8939     1.0000     0.1061     0.9745     0.9200     0.0545
 72 H      0.8806     1.0000     0.1194     0.9789     0.9321     0.0469
 73 H      0.8903     1.0000     0.1097     0.9759     0.9253     0.0506
 74 H      0.8823     1.0000     0.1177     0.9752     0.9238     0.0514
 75 C      6.2007     6.0000    -0.2007     3.9954     3.6795     0.3160
 76 C      6.2409     6.0000    -0.2409     4.0286     3.7088     0.3198
 77 C      6.2098     6.0000    -0.2098     3.9904     3.6747     0.3157
 78 C      6.2432     6.0000    -0.2432     3.9880     3.6669     0.3211
 79 C      6.2055     6.0000    -0.2055     3.9683     3.6495     0.3188
 80 H      0.8825     1.0000     0.1175     0.9823     0.9319     0.0504
 81 H      0.8946     1.0000     0.1054     0.9797     0.9297     0.0500
 82 H      0.8806     1.0000     0.1194     0.9752     0.9239     0.0513
 83 H      0.8897     1.0000     0.1103     0.9778     0.9239     0.0539
 84 H      0.8874     1.0000     0.1126     0.9810     0.9321     0.0489
 85 H      0.8885     1.0000     0.1115     0.9758     0.9232     0.0525
 86 H      0.8919     1.0000     0.1081     0.9758     0.9209     0.0549
 87 H      0.8870     1.0000     0.1130     0.9815     0.9296     0.0519
 88 H      0.9194     1.0000     0.0806     1.0013     0.9504     0.0510
 89 H      0.8868     1.0000     0.1132     0.9831     0.9310     0.0521

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9178 B(  0-C ,  4-C ) :   0.9405 B(  0-C ,  5-H ) :   0.9244 
B(  0-C ,  6-H ) :   0.9370 B(  1-C ,  2-C ) :   0.8980 B(  1-C ,  7-H ) :   0.9523 
B(  1-C ,  8-H ) :   0.9298 B(  2-C ,  3-C ) :   0.9006 B(  2-C ,  9-H ) :   0.9508 
B(  2-C , 10-H ) :   0.9173 B(  3-C ,  4-C ) :   0.9054 B(  3-C , 11-H ) :   0.9411 
B(  3-C , 12-H ) :   0.9347 B(  4-C , 13-H ) :   0.9404 B(  4-C , 14-H ) :   0.9310 
B( 15-C , 16-C ) :   0.9157 B( 15-C , 19-C ) :   0.9130 B( 15-C , 20-H ) :   0.9416 
B( 15-C , 21-H ) :   0.9403 B( 16-C , 17-C ) :   0.9159 B( 16-C , 22-H ) :   0.9373 
B( 16-C , 23-H ) :   0.9318 B( 17-C , 18-C ) :   0.9157 B( 17-C , 24-H ) :   0.9434 
B( 17-C , 25-H ) :   0.9422 B( 18-C , 19-C ) :   0.9106 B( 18-C , 26-H ) :   0.9283 
B( 18-C , 27-H ) :   0.9395 B( 19-C , 28-H ) :   0.9332 B( 19-C , 29-H ) :   0.9419 
B( 30-C , 31-C ) :   0.9208 B( 30-C , 34-C ) :   0.8964 B( 30-C , 35-H ) :   0.9372 
B( 30-C , 36-H ) :   0.9407 B( 31-C , 32-C ) :   0.9366 B( 31-C , 37-H ) :   0.9302 
B( 31-C , 38-H ) :   0.9326 B( 32-C , 33-C ) :   0.9203 B( 32-C , 39-H ) :   0.9397 
B( 32-C , 40-H ) :   0.9439 B( 33-C , 34-C ) :   0.9272 B( 33-C , 41-H ) :   0.9373 
B( 33-C , 42-H ) :   0.9390 B( 34-C , 43-H ) :   0.9322 B( 34-C , 44-H ) :   0.9511 
B( 45-C , 46-C ) :   0.8972 B( 45-C , 49-C ) :   0.9163 B( 45-C , 50-H ) :   0.9428 
B( 45-C , 51-H ) :   0.9463 B( 46-C , 47-C ) :   0.9105 B( 46-C , 52-H ) :   0.9351 
B( 46-C , 53-H ) :   0.9495 B( 47-C , 48-C ) :   0.9087 B( 47-C , 54-H ) :   0.9264 
B( 47-C , 55-H ) :   0.9504 B( 48-C , 49-C ) :   0.9141 B( 48-C , 56-H ) :   0.9266 
B( 48-C , 57-H ) :   0.9453 B( 49-C , 58-H ) :   0.9352 B( 49-C , 59-H ) :   0.9413 
B( 60-C , 61-C ) :   0.9226 B( 60-C , 64-C ) :   0.9070 B( 60-C , 65-H ) :   0.9382 
B( 60-C , 66-H ) :   0.9326 B( 61-C , 62-C ) :   0.9253 B( 61-C , 67-H ) :   0.9358 
B( 61-C , 68-H ) :   0.9380 B( 62-C , 63-C ) :   0.9039 B( 62-C , 69-H ) :   0.9360 
B( 62-C , 70-H ) :   0.9371 B( 63-C , 64-C ) :   0.9065 B( 63-C , 71-H ) :   0.9324 
B( 63-C , 72-H ) :   0.9473 B( 64-C , 73-H ) :   0.9445 B( 64-C , 74-H ) :   0.9352 
B( 75-C , 76-C ) :   0.9431 B( 75-C , 79-C ) :   0.9038 B( 75-C , 80-H ) :   0.9285 
B( 75-C , 81-H ) :   0.9461 B( 76-C , 77-C ) :   0.9241 B( 76-C , 82-H ) :   0.9329 
B( 76-C , 83-H ) :   0.9275 B( 77-C , 78-C ) :   0.9187 B( 77-C , 84-H ) :   0.9452 
B( 77-C , 85-H ) :   0.9347 B( 78-C , 79-C ) :   0.9240 B( 78-C , 86-H ) :   0.9308 
B( 78-C , 87-H ) :   0.9330 B( 79-C , 88-H ) :   0.9399 B( 79-C , 89-H ) :   0.9251 



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

Total time                : 1756.729 sec
Integral trafo            :   18.542 sec (  1.1%)
FC preparation            :   41.869 sec (  2.4%)
I/O of integrals          :    0.630 sec (  0.0%)
K(i,j) Operators          :  103.589 sec (  5.9%)
T(i,j) pair energies      :    9.647 sec (  0.5%)
V-calculation             :    0.131 sec (  0.0%)
V**(-1/2)                 :    0.923 sec (  0.1%)
Gamma(ia|P)               :   94.303 sec (  5.4%)
Gamma-Trafo               :    6.738 sec (  0.4%)
D(virtual)                :    2.794 sec (  0.2%)
D(internal)               :  250.540 sec ( 14.3%)
W(virtual)                :    5.574 sec (  0.3%)
W(internal)               :  516.242 sec ( 29.4%)
L(virtual)                :   85.004 sec (  4.8%)
L(internal)               :    3.467 sec (  0.2%)
G(D)                      :   21.355 sec (  1.2%)
G(Z)                      :   22.276 sec (  1.3%)
Z-Vector Solution         :   58.999 sec (  3.4%)
3-Index Derivative        :  115.990 sec (  6.6%)
2-Index Derivative        :    1.215 sec (  0.1%)
Separable Gradient (RIJ)  :   23.019 sec (  1.3%)
Separable Gradient (COSX) :  172.469 sec (  9.8%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.261733847 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02767152  -0.01768481   0.01372766
  1:   0.01337062  -0.00353316   0.03201732
  2:   0.00799230  -0.02965798  -0.02358663
  3:   0.01731273   0.02270645  -0.01189283
  4:   0.02329455   0.02204870   0.04958657
  5:  -0.00229236   0.00484957  -0.01507476
  6:  -0.00282227   0.01082140  -0.01018680
  7:  -0.02149328  -0.01622813  -0.00258161
  8:   0.00851630   0.00801880  -0.01306650
  9:   0.01543055  -0.00282582  -0.00381216
 10:  -0.03037841   0.00683668  -0.00519478
 11:  -0.01163722   0.01835339  -0.00856882
 12:  -0.01875420   0.00344059  -0.00031809
 13:  -0.01489557  -0.00085087   0.00007466
 14:  -0.01107455  -0.02641745  -0.00159314
 15:  -0.01943734  -0.03060615   0.00418602
 16:   0.01545202   0.01855104   0.00894593
 17:  -0.02054760   0.04394988   0.01619055
 18:  -0.00615087  -0.02612915   0.03951914
 19:  -0.00019872  -0.01432724   0.02368862
 20:  -0.00413910   0.01451553  -0.00270853
 21:   0.00781805   0.00077948  -0.01613854
 22:   0.00695668  -0.00442652  -0.00549609
 23:   0.00643977  -0.00002811   0.01281306
 24:  -0.00657388  -0.00453604   0.01217852
 25:   0.01743099  -0.02596336  -0.02790019
 26:  -0.01677418   0.00686890  -0.03109065
 27:   0.00352246   0.00392126  -0.00884668
 28:   0.01566448  -0.00321315  -0.01328903
 29:   0.00131141   0.02142066  -0.01269781
 30:   0.00766922   0.01008040   0.00276028
 31:   0.01057507  -0.03957754  -0.02253095
 32:   0.00884522   0.01168542   0.04262199
 33:   0.02739193   0.00136748  -0.02669616
 34:  -0.05436223  -0.02181941  -0.01926878
 35:  -0.00191454  -0.01128623   0.01407175
 36:  -0.02120619   0.00677646  -0.01509475
 37:   0.01797952   0.00400604   0.00978596
 38:  -0.01330337   0.00988305  -0.01835188
 39:  -0.00635579  -0.00337269  -0.01594019
 40:   0.00007278   0.00259965   0.00262209
 41:  -0.00040849   0.01426251  -0.00237769
 42:  -0.00578882   0.00576531   0.00812365
 43:  -0.00708955   0.00099703   0.00678438
 44:   0.03779180   0.00941368   0.03266896
 45:  -0.02300748   0.00627565   0.00966706
 46:  -0.01102296   0.03469634  -0.02899121
 47:  -0.02958632  -0.03865589  -0.00999970
 48:   0.00216256  -0.01038128   0.01544851
 49:   0.02064834  -0.03734232   0.01834225
 50:  -0.00138422   0.00741495   0.00109537
 51:   0.03662027   0.01790270  -0.00801248
 52:   0.01357011  -0.01836499  -0.01482765
 53:   0.00699659   0.00315270   0.03393447
 54:  -0.01322072   0.01102414  -0.00140966
 55:   0.00194269  -0.00474501  -0.01746462
 56:   0.01299924  -0.00047624   0.01419531
 57:  -0.00593844  -0.00413697   0.00157622
 58:  -0.00189516   0.01437945  -0.00080272
 59:  -0.00939615   0.01932013  -0.01129153
 60:  -0.01647914   0.01496384   0.01685598
 61:   0.03090919  -0.01213091  -0.00918526
 62:  -0.01126496  -0.02575091  -0.00373562
 63:   0.03799762   0.04623092  -0.05124745
 64:   0.00261314   0.00861555   0.00357471
 65:   0.01570825   0.00246342  -0.00156387
 66:  -0.01970745  -0.01806962   0.00984801
 67:  -0.01382433  -0.00060946   0.00895148
 68:  -0.00454465  -0.00178484  -0.00407551
 69:  -0.00259652   0.00316215  -0.00003002
 70:   0.01161178   0.01075723  -0.00110502
 71:   0.00941576  -0.01434006   0.02583160
 72:  -0.03937611  -0.02063385   0.02242372
 73:  -0.01306620   0.01459295  -0.01658368
 74:   0.01280303  -0.00754139  -0.00015771
 75:   0.02041104  -0.00559565  -0.00994772
 76:  -0.03049946   0.00437763   0.02332603
 77:  -0.00707504  -0.00296797   0.02904676
 78:   0.01780177   0.05575093  -0.01436625
 79:  -0.01713755  -0.03028544   0.02904835
 80:  -0.00399716   0.00945835   0.00361178
 81:   0.00103033  -0.03073588  -0.01637209
 82:   0.00673065  -0.00346523   0.01811324
 83:   0.01423360   0.01129722  -0.02356023
 84:  -0.00544401   0.00888655  -0.01774310
 85:   0.00376540  -0.01075378  -0.01569569
 86:  -0.00994263  -0.01221728   0.02645482
 87:   0.00953309  -0.00672204  -0.01118876
 88:   0.00926373   0.00710680  -0.00949238
 89:  -0.00928923   0.00498937  -0.01083924

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.288680
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.261733847421
-------------------------   --------------------


                            ***************************************
                            *     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  = (36.795940, 25.091263 37.297713)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.05186      -0.54189       1.10319
Nuclear contribution   :      0.08033       0.57840      -1.08451
                        -----------------------------------------
Total Dipole Moment    :      0.02847       0.03651       0.01868
                        -----------------------------------------
Magnitude (a.u.)       :      0.04992
Magnitude (Debye)      :      0.12690



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002762     0.002133     0.001551 
Rotational constants in MHz :    82.810385    63.953454    46.509967 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.035001     0.005107    -0.035232 
x,y,z [Debye]:    -0.088965     0.012981    -0.089553 

 

                         *** 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  = (36.795940, 25.091263 37.297713)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.05257      -0.54157       1.10127
Nuclear contribution   :      0.08033       0.57840      -1.08451
                        -----------------------------------------
Total Dipole Moment    :      0.02777       0.03683       0.01677
                        -----------------------------------------
Magnitude (a.u.)       :      0.04908
Magnitude (Debye)      :      0.12475



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002762     0.002133     0.001551 
Rotational constants in MHz :    82.810385    63.953454    46.509967 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.033749     0.003480    -0.035462 
x,y,z [Debye]:    -0.085783     0.008844    -0.090136 

 

                           *** 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  = (36.795940, 25.091263 37.297713)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.06006      -0.53454       1.06499
Nuclear contribution   :      0.08033       0.57840      -1.08451
                        -----------------------------------------
Total Dipole Moment    :      0.02028       0.04387      -0.01952
                        -----------------------------------------
Magnitude (a.u.)       :      0.05212
Magnitude (Debye)      :      0.13248



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002762     0.002133     0.001551 
Rotational constants in MHz :    82.810385    63.953454    46.509967 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.015605    -0.029233    -0.040230 
x,y,z [Debye]:    -0.039665    -0.074304    -0.102256 

 

Timings for individual modules:

Sum of individual times         ...     1999.043 sec (=  33.317 min)
GTO integral calculation        ...        5.534 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      233.272 sec (=   3.888 min)  11.7 %
MP2 module                      ...     1760.237 sec (=  29.337 min)  88.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 25 seconds 115 msec
