
                                 *****************
                                 * 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  22.64  15.53  15.25  #1
| 14>   C  21.28  14.95  15.49  #2
| 15>   C  20.39  15.9  16.39  #3
| 16>   C  21.24  17.14  16.65  #4
| 17>   C  22.62  16.93  16.04  #5
| 18>   H  22.84  15.66  14.18  #6
| 19>   H  23.46  14.92  15.7  #7
| 20>   H  21.26  13.96  15.98  #8
| 21>   H  20.72  14.78  14.55  #9
| 22>   H  20.19  15.36  17.29  #10
| 23>   H  19.43  16.2  15.94  #11
| 24>   H  21.35  17.27  17.74  #12
| 25>   H  20.83  18.01  16.21  #13
| 26>   H  23.35  16.87  16.82  #14
| 27>   H  22.87  17.75  15.43  #15
| 28>   C  18.12  20.48  12.38  #16
| 29>   C  19.62  20.02  12.55  #17
| 30>   C  19.67  18.94  13.64  #18
| 31>   C  18.16  18.65  14  #19
| 32>   C  17.32  19.72  13.42  #20
| 33>   H  17.63  20.12  11.42  #21
| 34>   H  17.83  21.56  12.54  #22
| 35>   H  20.25  20.93  12.76  #23
| 36>   H  19.99  19.63  11.66  #24
| 37>   H  20.16  19.2  14.54  #25
| 38>   H  20.09  18.06  13.2  #26
| 39>   H  18.17  18.58  15.1  #27
| 40>   H  17.9  17.64  13.59  #28
| 41>   H  16.94  20.36  14.2  #29
| 42>   H  16.36  19.35  12.94  #30
| 43>   C  17.92  12.9  11.26  #31
| 44>   C  19.1  13.84  11.7  #32
| 45>   C  18.41  15.21  12.15  #33
| 46>   C  16.87  15.03  11.96  #34
| 47>   C  16.59  13.56  11.6  #35
| 48>   H  18.07  11.91  11.83  #36
| 49>   H  18.05  12.72  10.19  #37
| 50>   H  19.82  14.09  10.87  #38
| 51>   H  19.68  13.45  12.52  #39
| 52>   H  18.82  16.05  11.61  #40
| 53>   H  18.64  15.43  13.17  #41
| 54>   H  16.56  15.87  11.3  #42
| 55>   H  16.49  15.43  12.9  #43
| 56>   H  15.88  13.53  10.75  #44
| 57>   H  16.06  13.03  12.4  #45
| 58>   C  24.13  16.6  10.27  #46
| 59>   C  24.27  15.07  10.45  #47
| 60>   C  24.24  14.82  12.01  #48
| 61>   C  24.87  16.06  12.59  #49
| 62>   C  24.47  17.21  11.68  #50
| 63>   H  23.09  16.86  10  #51
| 64>   H  24.81  16.96  9.45  #52
| 65>   H  25.3  14.85  9.99  #53
| 66>   H  23.48  14.56  9.93  #54
| 67>   H  24.82  13.94  12.32  #55
| 68>   H  23.23  14.91  12.44  #56
| 69>   H  26.03  15.88  12.68  #57
| 70>   H  24.53  16.27  13.58  #58
| 71>   H  25.15  18.07  11.62  #59
| 72>   H  23.5  17.58  12.06  #60
| 73>   C  21.57  10.09  17.66  #61
| 74>   C  22.13  10.15  16.22  #62
| 75>   C  21.43  9.05  15.39  #63
| 76>   C  20.31  8.39  16.31  #64
| 77>   C  20.33  9.14  17.62  #65
| 78>   H  21.38  11.09  18.12  #66
| 79>   H  22.36  9.51  18.2  #67
| 80>   H  23.17  9.83  16.23  #68
| 81>   H  22.02  11.14  15.77  #69
| 82>   H  22.22  8.34  15.13  #70
| 83>   H  20.99  9.52  14.51  #71
| 84>   H  20.38  7.28  16.5  #72
| 85>   H  19.33  8.61  15.89  #73
| 86>   H  20.45  8.43  18.44  #74
| 87>   H  19.4  9.65  17.7  #75
| 88>   C  24.29  12.04  19.03  #76
| 89>   C  23.99  13.04  17.81  #77
| 90>   C  24.92  12.71  16.65  #78
| 91>   C  25.85  11.68  17.14  #79
| 92>   C  25.7  11.51  18.64  #80
| 93>   H  23.6  11.23  19.15  #81
| 94>   H  24.38  12.66  19.9  #82
| 95>   H  23.92  14.04  18.04  #83
| 96>   H  23.01  12.86  17.37  #84
| 97>   H  25.48  13.62  16.43  #85
| 98>   H  24.4  12.32  15.79  #86
| 99>   H  26.87  11.98  16.94  #87
|100>   H  25.54  10.75  16.65  #88
|101>   H  26.44  12.17  19.11  #89
|102>   H  25.91  10.5  18.8  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.640000   15.530000   15.250000
  C     21.280000   14.950000   15.490000
  C     20.390000   15.900000   16.390000
  C     21.240000   17.140000   16.650000
  C     22.620000   16.930000   16.040000
  H     22.840000   15.660000   14.180000
  H     23.460000   14.920000   15.700000
  H     21.260000   13.960000   15.980000
  H     20.720000   14.780000   14.550000
  H     20.190000   15.360000   17.290000
  H     19.430000   16.200000   15.940000
  H     21.350000   17.270000   17.740000
  H     20.830000   18.010000   16.210000
  H     23.350000   16.870000   16.820000
  H     22.870000   17.750000   15.430000
  C     18.120000   20.480000   12.380000
  C     19.620000   20.020000   12.550000
  C     19.670000   18.940000   13.640000
  C     18.160000   18.650000   14.000000
  C     17.320000   19.720000   13.420000
  H     17.630000   20.120000   11.420000
  H     17.830000   21.560000   12.540000
  H     20.250000   20.930000   12.760000
  H     19.990000   19.630000   11.660000
  H     20.160000   19.200000   14.540000
  H     20.090000   18.060000   13.200000
  H     18.170000   18.580000   15.100000
  H     17.900000   17.640000   13.590000
  H     16.940000   20.360000   14.200000
  H     16.360000   19.350000   12.940000
  C     17.920000   12.900000   11.260000
  C     19.100000   13.840000   11.700000
  C     18.410000   15.210000   12.150000
  C     16.870000   15.030000   11.960000
  C     16.590000   13.560000   11.600000
  H     18.070000   11.910000   11.830000
  H     18.050000   12.720000   10.190000
  H     19.820000   14.090000   10.870000
  H     19.680000   13.450000   12.520000
  H     18.820000   16.050000   11.610000
  H     18.640000   15.430000   13.170000
  H     16.560000   15.870000   11.300000
  H     16.490000   15.430000   12.900000
  H     15.880000   13.530000   10.750000
  H     16.060000   13.030000   12.400000
  C     24.130000   16.600000   10.270000
  C     24.270000   15.070000   10.450000
  C     24.240000   14.820000   12.010000
  C     24.870000   16.060000   12.590000
  C     24.470000   17.210000   11.680000
  H     23.090000   16.860000   10.000000
  H     24.810000   16.960000    9.450000
  H     25.300000   14.850000    9.990000
  H     23.480000   14.560000    9.930000
  H     24.820000   13.940000   12.320000
  H     23.230000   14.910000   12.440000
  H     26.030000   15.880000   12.680000
  H     24.530000   16.270000   13.580000
  H     25.150000   18.070000   11.620000
  H     23.500000   17.580000   12.060000
  C     21.570000   10.090000   17.660000
  C     22.130000   10.150000   16.220000
  C     21.430000    9.050000   15.390000
  C     20.310000    8.390000   16.310000
  C     20.330000    9.140000   17.620000
  H     21.380000   11.090000   18.120000
  H     22.360000    9.510000   18.200000
  H     23.170000    9.830000   16.230000
  H     22.020000   11.140000   15.770000
  H     22.220000    8.340000   15.130000
  H     20.990000    9.520000   14.510000
  H     20.380000    7.280000   16.500000
  H     19.330000    8.610000   15.890000
  H     20.450000    8.430000   18.440000
  H     19.400000    9.650000   17.700000
  C     24.290000   12.040000   19.030000
  C     23.990000   13.040000   17.810000
  C     24.920000   12.710000   16.650000
  C     25.850000   11.680000   17.140000
  C     25.700000   11.510000   18.640000
  H     23.600000   11.230000   19.150000
  H     24.380000   12.660000   19.900000
  H     23.920000   14.040000   18.040000
  H     23.010000   12.860000   17.370000
  H     25.480000   13.620000   16.430000
  H     24.400000   12.320000   15.790000
  H     26.870000   11.980000   16.940000
  H     25.540000   10.750000   16.650000
  H     26.440000   12.170000   19.110000
  H     25.910000   10.500000   18.800000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   42.783400   29.347447   28.818324
   1 C     6.0000    0    12.011   40.213372   28.251406   29.271858
   2 C     6.0000    0    12.011   38.531516   30.046646   30.972611
   3 C     6.0000    0    12.011   40.137783   32.389906   31.463940
   4 C     6.0000    0    12.011   42.745605   31.993063   30.311207
   5 H     1.0000    0     1.008   43.161345   29.593111   26.796317
   6 H     1.0000    0     1.008   44.332975   28.194714   29.668700
   7 H     1.0000    0     1.008   40.175578   26.380577   30.197824
   8 H     1.0000    0     1.008   39.155125   27.930152   27.495515
   9 H     1.0000    0     1.008   38.153571   29.026193   32.673365
  10 H     1.0000    0     1.008   36.717379   30.613563   30.122235
  11 H     1.0000    0     1.008   40.345653   32.635570   33.523742
  12 H     1.0000    0     1.008   39.362995   34.033968   30.632461
  13 H     1.0000    0     1.008   44.125105   31.879680   31.785194
  14 H     1.0000    0     1.008   43.218037   33.542639   29.158474
  15 C     6.0000    0    12.011   34.241838   38.701591   23.394810
  16 C     6.0000    0    12.011   37.076427   37.832317   23.716063
  17 C     6.0000    0    12.011   37.170913   35.791413   25.775864
  18 C     6.0000    0    12.011   34.317427   35.243392   26.456166
  19 C     6.0000    0    12.011   32.730057   37.265399   25.360125
  20 H     1.0000    0     1.008   33.315872   38.021290   21.580672
  21 H     1.0000    0     1.008   33.693817   40.742495   23.697166
  22 H     1.0000    0     1.008   38.266954   39.551968   24.112905
  23 H     1.0000    0     1.008   37.775625   37.095324   22.034207
  24 H     1.0000    0     1.008   38.096879   36.282742   27.476618
  25 H     1.0000    0     1.008   37.964598   34.128454   24.944385
  26 H     1.0000    0     1.008   34.336324   35.111112   28.534865
  27 H     1.0000    0     1.008   33.826098   33.334769   25.681378
  28 H     1.0000    0     1.008   32.011961   38.474824   26.834111
  29 H     1.0000    0     1.008   30.915920   36.566201   24.453056
  30 C     6.0000    0    12.011   33.863892   24.377467   21.278316
  31 C     6.0000    0    12.011   36.093769   26.153810   22.109796
  32 C     6.0000    0    12.011   34.789858   28.742734   22.960173
  33 C     6.0000    0    12.011   31.879680   28.402584   22.601125
  34 C     6.0000    0    12.011   31.350557   25.624686   21.920823
  35 H     1.0000    0     1.008   34.147351   22.506638   22.355460
  36 H     1.0000    0     1.008   34.109557   24.037316   19.256309
  37 H     1.0000    0     1.008   37.454372   26.626241   20.541323
  38 H     1.0000    0     1.008   37.189810   25.416817   23.659371
  39 H     1.0000    0     1.008   35.564646   30.330104   21.939720
  40 H     1.0000    0     1.008   35.224495   29.158474   24.887693
  41 H     1.0000    0     1.008   31.293865   29.989954   21.353905
  42 H     1.0000    0     1.008   31.161584   29.158474   24.377467
  43 H     1.0000    0     1.008   30.008851   25.567995   20.314556
  44 H     1.0000    0     1.008   30.349002   24.623132   23.432604
  45 C     6.0000    0    12.011   45.599092   31.369454   19.407487
  46 C     6.0000    0    12.011   45.863653   28.478173   19.747638
  47 C     6.0000    0    12.011   45.806961   28.005741   22.695611
  48 C     6.0000    0    12.011   46.997489   30.349002   23.791652
  49 C     6.0000    0    12.011   46.241598   32.522187   22.072001
  50 H     1.0000    0     1.008   43.633776   31.860783   18.897261
  51 H     1.0000    0     1.008   46.884105   32.049755   17.857912
  52 H     1.0000    0     1.008   47.810071   28.062433   18.878364
  53 H     1.0000    0     1.008   44.370770   27.514413   18.764981
  54 H     1.0000    0     1.008   46.903003   26.342782   23.281426
  55 H     1.0000    0     1.008   43.898338   28.175817   23.508193
  56 H     1.0000    0     1.008   49.189571   30.008851   23.961727
  57 H     1.0000    0     1.008   46.354982   30.745844   25.662481
  58 H     1.0000    0     1.008   47.526612   34.147351   21.958618
  59 H     1.0000    0     1.008   44.408564   33.221385   22.790097
  60 C     6.0000    0    12.011   40.761393   19.067337   33.372564
  61 C     6.0000    0    12.011   41.819639   19.180720   30.651358
  62 C     6.0000    0    12.011   40.496831   17.102022   29.082885
  63 C     6.0000    0    12.011   38.380338   15.854802   30.821433
  64 C     6.0000    0    12.011   38.418132   17.272097   33.296974
  65 H     1.0000    0     1.008   40.402345   20.957063   34.241838
  66 H     1.0000    0     1.008   42.254276   17.971296   34.393016
  67 H     1.0000    0     1.008   43.784955   18.576008   30.670255
  68 H     1.0000    0     1.008   41.611769   21.051549   29.800981
  69 H     1.0000    0     1.008   41.989715   15.760316   28.591556
  70 H     1.0000    0     1.008   39.665352   17.990193   27.419926
  71 H     1.0000    0     1.008   38.512619   13.757206   31.180481
  72 H     1.0000    0     1.008   36.528406   16.270542   30.027748
  73 H     1.0000    0     1.008   38.644899   15.930391   34.846550
  74 H     1.0000    0     1.008   36.660687   18.235857   33.448153
  75 C     6.0000    0    12.011   45.901448   22.752303   35.961488
  76 C     6.0000    0    12.011   45.334530   24.642029   33.656022
  77 C     6.0000    0    12.011   47.091975   24.018419   31.463940
  78 C     6.0000    0    12.011   48.849421   22.072001   32.389906
  79 C     6.0000    0    12.011   48.565962   21.750748   35.224495
  80 H     1.0000    0     1.008   44.597537   21.221624   36.188255
  81 H     1.0000    0     1.008   46.071523   23.923933   37.605550
  82 H     1.0000    0     1.008   45.202249   26.531755   34.090659
  83 H     1.0000    0     1.008   43.482598   24.301878   32.824543
  84 H     1.0000    0     1.008   48.150222   25.738070   31.048200
  85 H     1.0000    0     1.008   46.109318   23.281426   29.838776
  86 H     1.0000    0     1.008   50.776941   22.638919   32.011961
  87 H     1.0000    0     1.008   48.263605   20.314556   31.463940
  88 H     1.0000    0     1.008   49.964359   22.997967   36.112666
  89 H     1.0000    0     1.008   48.962804   19.842124   35.526851

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.497865147468     0.00000000     0.00000000
 C      2   1   0     1.582592809285   111.67168390     0.00000000
 C      3   2   1     1.525680176184   105.75243500     2.57384821
 C      4   3   2     1.523351568089   108.93044313   355.84375238
 H      1   2   3     1.096266390984   111.58940565   238.57047325
 H      1   2   3     1.116691542011   112.99413067   115.43652720
 H      2   1   3     1.104807675571   115.75219113   238.61175374
 H      2   1   3     1.107293998900   112.49588801   120.19374672
 H      3   2   1     1.068456831135   106.31453318   243.57713304
 H      3   2   1     1.101862060332   114.90717914   123.45563790
 H      4   3   2     1.103222552344   108.64450365   237.51788328
 H      4   3   2     1.057638879769   112.43832340   114.68979771
 H      5   4   3     1.070000000000   109.50370791   246.85703119
 H      5   4   3     1.052140675005   109.87515402   128.74260791
 C     13   4   3     5.302254237586   151.86416482   327.06669479
 C     16  13   4     1.578131806916    45.62148455   276.18279013
 C     17  16  13     1.535252422242   108.20909581    19.84061116
 C     18  17  16     1.579177000846   105.06386577     6.16075468
 C     19  18  17     1.478817094843   108.71471321   346.50803291
 H     16  13   4     1.136353818139   133.08194789   358.56514594
 H     16  13   4     1.129645962238   118.31160407   169.96648486
 H     17  16  13     1.126543385760   108.43153618   254.87306492
 H     17  16  13     1.039759587597   110.81542397   139.79246656
 H     18  17  16     1.057213318115   116.51897845   247.80905671
 H     18  17  16     1.069766329625   107.42438516   121.61212579
 H     19  18  17     1.102270384252   103.32560579   222.42663337
 H     19  18  17     1.120624825711   107.69535588   108.22486347
 H     20  19  18     1.078146557755   110.24070579   251.50289679
 H     20  19  18     1.135297317886   114.22549773   137.85057182
 C      9   2   1     4.711528414432   162.66929604   142.02991398
 C     31   9   2     1.571496102445    28.30628536   201.75921037
 C     32  31   9     1.598593131475   105.50587750   275.85939732
 C     33  32  31     1.562081944073   107.00980935   359.94821810
 C     31   9   2     1.523187447427   100.96138153    90.79618370
 H     31   9   2     1.152171862180    85.41333213   339.18958754
 H     31   9   2     1.092794582710   132.74600525   227.28379189
 H     32  31   9     1.126854027814   113.96925297   158.72339575
 H     32  31   9     1.077450694928   113.62678177    35.41433860
 H     33  32  31     1.079490620617   111.23051104   235.11016641
 H     33  32  31     1.068503626573   110.62574520   120.51293383
 H     34  33  32     1.112339876117   105.06435352   235.39456963
 H     34  33  32     1.089954127475   101.33372048   133.91134996
 H     35  31   9     1.107925990308   112.12168922   160.20923355
 H     35  31   9     1.096266390984   112.05828795   276.35791568
 C      6   1   2     4.223245197712   170.32120081   162.57129172
 C     46   6   1     1.546900126059    72.52843615   120.58897385
 C     47  46   6     1.580189862010   105.64267770   342.09668129
 C     48  47  46     1.506950563224   103.99551492   328.47256767
 C     49  48  47     1.520065788050   106.38567546    33.75977201
 H     46   6   1     1.105486318323    89.49069636   232.04202707
 H     46   6   1     1.124455423750   158.61173132    19.44606617
 H     47  46   6     1.149304137294   102.93613378   223.98523039
 H     47  46   6     1.074523150053   110.27907056   104.35856779
 H     48  47  46     1.098590005416   113.28349248   209.96418370
 H     48  47  46     1.101408189546   112.94844749    75.40036342
 H     49  48  47     1.177327482054   108.39263469   269.71117916
 H     49  48  47     1.067614162514   112.68217577   152.91962699
 H     50  49  48     1.097998178505   117.53591940   207.88114951
 H     50  49  48     1.105531546361   106.15955855    87.65922917
 C      8   2   1     4.230295497953   174.02819941   329.55738640
 C     61   8   2     1.546221200217    67.73987504   323.72055471
 C     62  61   8     1.545606677004   107.96712609   233.67532619
 C     63  62  61     1.592607924129   107.65135578     5.48427265
 C     64  63  62     1.509635717648   106.62316566     2.36985112
 H     61   8   2     1.117004923892    48.09320740   128.12419586
 H     61   8   2     1.118972743189   135.85458550    48.56020648
 H     62  61   8     1.088163590643   109.03666875   122.20624290
 H     62  61   8     1.093023330035   112.46491044   358.01116792
 H     63  62  61     1.093526405717   105.22311190   245.75669757
 H     63  62  61     1.090366910723   108.02217699   125.61545115
 H     64  63  62     1.128317331250   117.47314866   238.50166410
 H     64  63  62     1.088668912021   109.05322109   114.39763457
 H     65  64  63     1.091283647820   109.28515448   233.97972588
 H     65  64  63     1.063672882046   106.97095980   114.22950770
 C     66  61   8     3.193540355154   103.21858881   265.20757565
 C     76  66  61     1.605739704934    78.37634825   109.76784071
 C     77  76  66     1.522957648787   109.24876517   248.33707819
 C     78  77  76     1.471699697629   106.49536355   354.12765062
 C     79  78  77     1.517036584925   110.19123748   350.36456451
 H     76  66  61     1.070794097854    38.71550458   304.28993437
 H     76  66  61     1.072100741535   118.66971238   211.54588903
 H     77  76  66     1.028494044708   116.63603846   115.81491156
 H     77  76  66     1.089219904335   111.84503789     0.36019703
 H     78  77  76     1.090917045426   106.63784287   237.77110598
 H     78  77  76     1.078007421125   113.04601137   113.17483611
 H     79  78  77     1.081850266904   109.88705459   231.61512336
 H     79  78  77     1.095947079014   105.44360164   107.38056419
 H     80  79  78     1.097314904665   106.82367122   266.94285154
 H     80  79  78     1.043934863868   103.89082728   147.97057738

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.830554914261     0.00000000     0.00000000
 C      2   1   0     2.990666991061   111.67168390     0.00000000
 C      3   2   1     2.883117700940   105.75243500     2.57384821
 C      4   3   2     2.878717269368   108.93044313   355.84375238
 H      1   2   3     2.071643248781   111.58940565   238.57047325
 H      1   2   3     2.110241190468   112.99413067   115.43652720
 H      2   1   3     2.087783937483   115.75219113   238.61175374
 H      2   1   3     2.092482407656   112.49588801   120.19374672
 H      3   2   1     2.019090796763   106.31453318   243.57713304
 H      3   2   1     2.082217531386   114.90717914   123.45563790
 H      4   3   2     2.084788488695   108.64450365   237.51788328
 H      4   3   2     1.998647831352   112.43832340   114.68979771
 H      5   4   3     2.022006963296   109.50370791   246.85703119
 H      5   4   3     1.988257730119   109.87515402   128.74260791
 C     13   4   3    10.019808401461   151.86416482   327.06669479
 C     16  13   4     2.982236918302    45.62148455   276.18279013
 C     17  16  13     2.901206624477   108.20909581    19.84061116
 C     18  17  16     2.984212048585   105.06386577     6.16075468
 C     19  18  17     2.794559311414   108.71471321   346.50803291
 H     16  13   4     2.147397507519   133.08194789   358.56514594
 H     16  13   4     2.134721496919   118.31160407   169.96648486
 H     17  16  13     2.128858477067   108.43153618   254.87306492
 H     17  16  13     1.964860865677   110.81542397   139.79246656
 H     18  17  16     1.997843636372   116.51897845   247.80905671
 H     18  17  16     2.021565390282   107.42438516   121.61212579
 H     19  18  17     2.082989151769   103.32560579   222.42663337
 H     19  18  17     2.117674019467   107.69535588   108.22486347
 H     20  19  18     2.037401726388   110.24070579   251.50289679
 H     20  19  18     2.145401011381   114.22549773   137.85057182
 C      9   2   1     8.903498375465   162.66929604   142.02991398
 C     31   9   2     2.969697254146    28.30628536   201.75921037
 C     32  31   9     3.020903218056   105.50587750   275.85939732
 C     33  32  31     2.951907073042   107.00980935   359.94821810
 C     31   9   2     2.878407126264   100.96138153    90.79618370
 H     31   9   2     2.177289278731    85.41333213   339.18958754
 H     31   9   2     2.065082481954   132.74600525   227.28379189
 H     32  31   9     2.129445505474   113.96925297   158.72339575
 H     32  31   9     2.036086736216   113.62678177    35.41433860
 H     33  32  31     2.039941637103   111.23051104   235.11016641
 H     33  32  31     2.019179227325   110.62574520   120.51293383
 H     34  33  32     2.102017733701   105.06435352   235.39456963
 H     34  33  32     2.059714799465   101.33372048   133.91134996
 H     35  31   9     2.093676698336   112.12168922   160.20923355
 H     35  31   9     2.071643248781   112.05828795   276.35791568
 C      6   1   2     7.980776820074   170.32120081   162.57129172
 C     46   6   1     2.923217594779    72.52843615   120.58897385
 C     47  46   6     2.986126078798   105.64267770   342.09668129
 C     48  47  46     2.847723861851   103.99551492   328.47256767
 C     49  48  47     2.872508044958   106.38567546    33.75977201
 H     46   6   1     2.089066386428    89.49069636   232.04202707
 H     46   6   1     2.124912800689   158.61173132    19.44606617
 H     47  46   6     2.171870064067   102.93613378   223.98523039
 H     47  46   6     2.030554478159   110.27907056   104.35856779
 H     48  47  46     2.076034243699   113.28349248   209.96418370
 H     48  47  46     2.081359839901   112.94844749    75.40036342
 H     49  48  47     2.224826511021   108.39263469   269.71117916
 H     49  48  47     2.017498383847   112.68217577   152.91962699
 H     50  49  48     2.074915852919   117.53591940   207.88114951
 H     50  49  48     2.089151855033   106.15955855    87.65922917
 C      8   2   1     7.994099956691   174.02819941   329.55738640
 C     61   8   2     2.921934610873    67.73987504   323.72055471
 C     62  61   8     2.920773330298   107.96712609   233.67532619
 C     63  62  61     3.009592815318   107.65135578     5.48427265
 C     64  63  62     2.852798068341   106.62316566     2.36985112
 H     61   8   2     2.110833396398    48.09320740   128.12419586
 H     61   8   2     2.114552035950   135.85458550    48.56020648
 H     62  61   8     2.056331175219   109.03666875   122.20624290
 H     62  61   8     2.065514751752   112.46491044   358.01116792
 H     63  62  61     2.066465427016   105.22311190   245.75669757
 H     63  62  61     2.060494846757   108.02217699   125.61545115
 H     64  63  62     2.132210748220   117.47314866   238.50166410
 H     64  63  62     2.057286094233   109.05322109   114.39763457
 H     65  64  63     2.062227228807   109.28515448   233.97972588
 H     65  64  63     2.010050443146   106.97095980   114.22950770
 C     66  61   8     6.034916668868   103.21858881   265.20757565
 C     76  66  61     3.034408284688    78.37634825   109.76784071
 C     77  76  66     2.877972869769   109.24876517   248.33707819
 C     78  77  76     2.781109379893   106.49536355   354.12765062
 C     79  78  77     2.866783680647   110.19123748   350.36456451
 H     76  66  61     2.023507590764    38.71550458   304.28993437
 H     76  66  61     2.025976789475   118.66971238   211.54588903
 H     77  76  66     1.943572074867   116.63603846   115.81491156
 H     77  76  66     2.058327318809   111.84503789     0.36019703
 H     78  77  76     2.061534450681   106.63784287   237.77110598
 H     78  77  76     2.037138796260   113.04601137   113.17483611
 H     79  78  77     2.044400722358   109.88705459   231.61512336
 H     79  78  77     2.071039836608   105.44360164   107.38056419
 H     80  79  78     2.073624652487   106.82367122   266.94285154
 H     80  79  78     1.972750994364   103.89082728   147.97057738

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     84106
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    152687
          la=0 lb=0:  29612 shell pairs
          la=1 lb=0:  26575 shell pairs
          la=1 lb=1:   6039 shell pairs
          la=2 lb=0:   9691 shell pairs
          la=2 lb=1:   4289 shell pairs
          la=2 lb=2:    790 shell pairs
          la=3 lb=0:   4388 shell pairs
          la=3 lb=1:   1932 shell pairs
          la=3 lb=2:    652 shell pairs
          la=3 lb=3:    138 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2972.284502793379 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 120.0 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            ....   2972.2845027934 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                        ... 6.955e-05
Time for diagonalization                   ...    0.286 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.233 sec
Total time needed                          ...    0.530 sec

Time for model grid setup =    0.965 sec

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

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

Total number of grid points                  ...    46780
Total number of batches                      ...      784
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                  ...    95103
Total number of batches                      ...     1532
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1057
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                  ...   204862
Total number of batches                      ...     3242
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2276
UseSFitting                                  ... on

Time for X-Grid setup             =    4.668 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4337729022   0.000000000000 0.03666261  0.00042858  0.2318366 0.7000
  1  -1170.0675529049  -0.633780002785 0.02901656  0.00034414  0.1625685 0.7000
                               ***Turning on DIIS***
  2  -1170.4423322840  -0.374779379070 0.02116826  0.00023056  0.1207113 0.7000
  3  -1174.7988784381  -4.356546154085 0.05287992  0.00050719  0.0890765 0.0000
  4  -1170.9907760285   3.808102409555 0.00617641  0.00009305  0.0077971 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  -1171.23684958  -0.2460735528  0.001033  0.001033  0.002902  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20989301   0.0269565687  0.000420  0.000562  0.003102  0.000039
  7  -1171.21002386  -0.0001308460  0.000156  0.000309  0.000925  0.000015
  8  -1171.21004407  -0.0000202144  0.000051  0.000051  0.000353  0.000004
  9  -1171.21004533  -0.0000012616  0.000009  0.000012  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.482869107 Eh
New exchange energy                            =   -177.482938142 Eh
Exchange energy change after final integration =     -0.000069034 Eh
Total energy after final integration           =  -1171.210114352 Eh
Final COS-X integration done in                =    42.541 sec

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

Total Energy       :        -1171.21011435 Eh          -31870.24746 eV

Components:
Nuclear Repulsion  :         2972.28450279 Eh           80879.97318 eV
Electronic Energy  :        -4143.49461715 Eh         -112750.22064 eV
One Electron Energy:        -7497.30504081 Eh         -204012.04193 eV
Two Electron Energy:         3353.81042366 Eh           91261.82129 eV
Max COSX asymmetry :            0.00000738 Eh               0.00020 eV

Virial components:
Potential Energy   :        -2341.59116701 Eh          -63717.93501 eV
Kinetic Energy     :         1170.38105265 Eh           31847.68755 eV
Virial Ratio       :            2.00070837


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

  Last Energy change         ...    1.6804e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.6645e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6209e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3961e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7607e-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     -11.223254      -305.4003 
   1   2.0000     -11.220994      -305.3388 
   2   2.0000     -11.220474      -305.3246 
   3   2.0000     -11.219514      -305.2985 
   4   2.0000     -11.218657      -305.2752 
   5   2.0000     -11.218102      -305.2601 
   6   2.0000     -11.216149      -305.2069 
   7   2.0000     -11.215247      -305.1824 
   8   2.0000     -11.214897      -305.1729 
   9   2.0000     -11.214773      -305.1695 
  10   2.0000     -11.214718      -305.1680 
  11   2.0000     -11.214644      -305.1660 
  12   2.0000     -11.214242      -305.1550 
  13   2.0000     -11.213437      -305.1331 
  14   2.0000     -11.210940      -305.0652 
  15   2.0000     -11.210902      -305.0642 
  16   2.0000     -11.210442      -305.0516 
  17   2.0000     -11.209913      -305.0372 
  18   2.0000     -11.209645      -305.0299 
  19   2.0000     -11.207999      -304.9852 
  20   2.0000     -11.207921      -304.9830 
  21   2.0000     -11.207411      -304.9691 
  22   2.0000     -11.205034      -304.9045 
  23   2.0000     -11.204093      -304.8789 
  24   2.0000     -11.202852      -304.8451 
  25   2.0000     -11.201832      -304.8173 
  26   2.0000     -11.199515      -304.7543 
  27   2.0000     -11.199483      -304.7534 
  28   2.0000     -11.195182      -304.6364 
  29   2.0000     -11.194082      -304.6065 
  30   2.0000      -1.114620       -30.3303 
  31   2.0000      -1.110370       -30.2147 
  32   2.0000      -1.109024       -30.1781 
  33   2.0000      -1.103549       -30.0291 
  34   2.0000      -1.102783       -30.0083 
  35   2.0000      -1.097548       -29.8658 
  36   2.0000      -0.971744       -26.4425 
  37   2.0000      -0.970909       -26.4198 
  38   2.0000      -0.969532       -26.3823 
  39   2.0000      -0.966780       -26.3074 
  40   2.0000      -0.961863       -26.1736 
  41   2.0000      -0.961462       -26.1627 
  42   2.0000      -0.959458       -26.1082 
  43   2.0000      -0.953011       -25.9328 
  44   2.0000      -0.952623       -25.9222 
  45   2.0000      -0.951915       -25.9029 
  46   2.0000      -0.947025       -25.7699 
  47   2.0000      -0.946047       -25.7432 
  48   2.0000      -0.788674       -21.4609 
  49   2.0000      -0.780849       -21.2480 
  50   2.0000      -0.775128       -21.0923 
  51   2.0000      -0.773830       -21.0570 
  52   2.0000      -0.768833       -20.9210 
  53   2.0000      -0.766816       -20.8661 
  54   2.0000      -0.765785       -20.8381 
  55   2.0000      -0.764509       -20.8033 
  56   2.0000      -0.762099       -20.7378 
  57   2.0000      -0.755817       -20.5668 
  58   2.0000      -0.755265       -20.5518 
  59   2.0000      -0.750043       -20.4097 
  60   2.0000      -0.669456       -18.2168 
  61   2.0000      -0.664144       -18.0723 
  62   2.0000      -0.662631       -18.0311 
  63   2.0000      -0.658070       -17.9070 
  64   2.0000      -0.651945       -17.7403 
  65   2.0000      -0.645386       -17.5618 
  66   2.0000      -0.639867       -17.4117 
  67   2.0000      -0.637677       -17.3521 
  68   2.0000      -0.635647       -17.2968 
  69   2.0000      -0.634101       -17.2548 
  70   2.0000      -0.628124       -17.0921 
  71   2.0000      -0.624405       -16.9909 
  72   2.0000      -0.591294       -16.0899 
  73   2.0000      -0.589360       -16.0373 
  74   2.0000      -0.585466       -15.9314 
  75   2.0000      -0.578822       -15.7505 
  76   2.0000      -0.575620       -15.6634 
  77   2.0000      -0.572437       -15.5768 
  78   2.0000      -0.568600       -15.4724 
  79   2.0000      -0.567507       -15.4426 
  80   2.0000      -0.566956       -15.4277 
  81   2.0000      -0.563764       -15.3408 
  82   2.0000      -0.560782       -15.2597 
  83   2.0000      -0.558556       -15.1991 
  84   2.0000      -0.494558       -13.4576 
  85   2.0000      -0.492452       -13.4003 
  86   2.0000      -0.488783       -13.3005 
  87   2.0000      -0.488342       -13.2885 
  88   2.0000      -0.478554       -13.0221 
  89   2.0000      -0.477964       -13.0061 
  90   2.0000      -0.476121       -12.9559 
  91   2.0000      -0.475072       -12.9274 
  92   2.0000      -0.471946       -12.8423 
  93   2.0000      -0.471439       -12.8285 
  94   2.0000      -0.470300       -12.7975 
  95   2.0000      -0.469146       -12.7661 
  96   2.0000      -0.468574       -12.7505 
  97   2.0000      -0.465339       -12.6625 
  98   2.0000      -0.464002       -12.6261 
  99   2.0000      -0.463073       -12.6009 
 100   2.0000      -0.460944       -12.5429 
 101   2.0000      -0.459651       -12.5077 
 102   2.0000      -0.457905       -12.4602 
 103   2.0000      -0.457816       -12.4578 
 104   2.0000      -0.456132       -12.4120 
 105   2.0000      -0.455284       -12.3889 
 106   2.0000      -0.450872       -12.2689 
 107   2.0000      -0.450029       -12.2459 
 108   2.0000      -0.449280       -12.2255 
 109   2.0000      -0.445955       -12.1351 
 110   2.0000      -0.444089       -12.0843 
 111   2.0000      -0.441421       -12.0117 
 112   2.0000      -0.441294       -12.0082 
 113   2.0000      -0.440483       -11.9862 
 114   2.0000      -0.439145       -11.9497 
 115   2.0000      -0.438935       -11.9440 
 116   2.0000      -0.436904       -11.8888 
 117   2.0000      -0.433828       -11.8051 
 118   2.0000      -0.432518       -11.7694 
 119   2.0000      -0.428860       -11.6699 
 120   0.0000       0.099168         2.6985 
 121   0.0000       0.111603         3.0369 
 122   0.0000       0.123561         3.3623 
 123   0.0000       0.127434         3.4677 
 124   0.0000       0.134319         3.6550 
 125   0.0000       0.136139         3.7045 
 126   0.0000       0.146738         3.9929 
 127   0.0000       0.149471         4.0673 
 128   0.0000       0.151774         4.1300 
 129   0.0000       0.155022         4.2184 
 130   0.0000       0.157754         4.2927 
 131   0.0000       0.165860         4.5133 
 132   0.0000       0.166611         4.5337 
 133   0.0000       0.169512         4.6127 
 134   0.0000       0.171252         4.6600 
 135   0.0000       0.178151         4.8477 
 136   0.0000       0.181857         4.9486 
 137   0.0000       0.183187         4.9848 
 138   0.0000       0.185251         5.0409 
 139   0.0000       0.187010         5.0888 
 140   0.0000       0.190638         5.1875 
 141   0.0000       0.191279         5.2050 
 142   0.0000       0.195349         5.3157 
 143   0.0000       0.199334         5.4242 
 144   0.0000       0.199972         5.4415 
 145   0.0000       0.200994         5.4693 
 146   0.0000       0.205236         5.5848 
 147   0.0000       0.207400         5.6436 
 148   0.0000       0.209951         5.7131 
 149   0.0000       0.213211         5.8018 
 150   0.0000       0.215826         5.8729 
 151   0.0000       0.218560         5.9473 
 152   0.0000       0.221618         6.0305 
 153   0.0000       0.223209         6.0738 
 154   0.0000       0.227129         6.1805 
 155   0.0000       0.228374         6.2144 
 156   0.0000       0.233006         6.3404 
 157   0.0000       0.239054         6.5050 
 158   0.0000       0.242718         6.6047 
 159   0.0000       0.243895         6.6367 
 160   0.0000       0.245669         6.6850 
 161   0.0000       0.253664         6.9025 
 162   0.0000       0.254076         6.9138 
 163   0.0000       0.260735         7.0950 
 164   0.0000       0.263060         7.1582 
 165   0.0000       0.264526         7.1981 
 166   0.0000       0.266548         7.2531 
 167   0.0000       0.268475         7.3056 
 168   0.0000       0.271006         7.3744 
 169   0.0000       0.273640         7.4461 
 170   0.0000       0.274549         7.4709 
 171   0.0000       0.275202         7.4886 
 172   0.0000       0.279653         7.6097 
 173   0.0000       0.282014         7.6740 
 174   0.0000       0.285758         7.7759 
 175   0.0000       0.287173         7.8144 
 176   0.0000       0.289736         7.8841 
 177   0.0000       0.291624         7.9355 
 178   0.0000       0.291807         7.9405 
 179   0.0000       0.292978         7.9723 
 180   0.0000       0.295463         8.0400 
 181   0.0000       0.296391         8.0652 
 182   0.0000       0.299303         8.1445 
 183   0.0000       0.302833         8.2405 
 184   0.0000       0.306850         8.3498 
 185   0.0000       0.307622         8.3708 
 186   0.0000       0.309461         8.4209 
 187   0.0000       0.311855         8.4860 
 188   0.0000       0.313826         8.5396 
 189   0.0000       0.317032         8.6269 
 190   0.0000       0.317843         8.6489 
 191   0.0000       0.324524         8.8307 
 192   0.0000       0.325436         8.8556 
 193   0.0000       0.329093         8.9551 
 194   0.0000       0.334460         9.1011 
 195   0.0000       0.335246         9.1225 
 196   0.0000       0.337121         9.1735 
 197   0.0000       0.340303         9.2601 
 198   0.0000       0.342381         9.3166 
 199   0.0000       0.343773         9.3545 
 200   0.0000       0.348637         9.4869 
 201   0.0000       0.354721         9.6524 
 202   0.0000       0.356648         9.7049 
 203   0.0000       0.360785         9.8174 
 204   0.0000       0.364313         9.9135 
 205   0.0000       0.365439         9.9441 
 206   0.0000       0.366971         9.9858 
 207   0.0000       0.369302        10.0492 
 208   0.0000       0.372054        10.1241 
 209   0.0000       0.373966        10.1761 
 210   0.0000       0.374720        10.1967 
 211   0.0000       0.380667        10.3585 
 212   0.0000       0.382636        10.4120 
 213   0.0000       0.386275        10.5111 
 214   0.0000       0.389178        10.5901 
 215   0.0000       0.390781        10.6337 
 216   0.0000       0.393865        10.7176 
 217   0.0000       0.399877        10.8812 
 218   0.0000       0.404042        10.9945 
 219   0.0000       0.408934        11.1277 
 220   0.0000       0.410055        11.1582 
 221   0.0000       0.411554        11.1990 
 222   0.0000       0.414417        11.2769 
 223   0.0000       0.416273        11.3274 
 224   0.0000       0.423974        11.5369 
 225   0.0000       0.428904        11.6711 
 226   0.0000       0.434828        11.8323 
 227   0.0000       0.437407        11.9025 
 228   0.0000       0.441591        12.0163 
 229   0.0000       0.441831        12.0228 
 230   0.0000       0.446696        12.1552 
 231   0.0000       0.448475        12.2036 
 232   0.0000       0.458624        12.4798 
 233   0.0000       0.461725        12.5642 
 234   0.0000       0.463399        12.6097 
 235   0.0000       0.467052        12.7091 
 236   0.0000       0.469947        12.7879 
 237   0.0000       0.472616        12.8605 
 238   0.0000       0.477901        13.0044 
 239   0.0000       0.483032        13.1440 
 240   0.0000       0.487996        13.2791 
 241   0.0000       0.493679        13.4337 
 242   0.0000       0.494186        13.4475 
 243   0.0000       0.496415        13.5081 
 244   0.0000       0.498895        13.5756 
 245   0.0000       0.503595        13.7035 
 246   0.0000       0.506782        13.7902 
 247   0.0000       0.508668        13.8416 
 248   0.0000       0.513724        13.9791 
 249   0.0000       0.515375        14.0241 
 250   0.0000       0.517516        14.0823 
 251   0.0000       0.520368        14.1599 
 252   0.0000       0.522890        14.2286 
 253   0.0000       0.526154        14.3174 
 254   0.0000       0.531859        14.4726 
 255   0.0000       0.532515        14.4905 
 256   0.0000       0.533970        14.5301 
 257   0.0000       0.538600        14.6560 
 258   0.0000       0.541020        14.7219 
 259   0.0000       0.546587        14.8734 
 260   0.0000       0.548290        14.9197 
 261   0.0000       0.550557        14.9814 
 262   0.0000       0.554158        15.0794 
 263   0.0000       0.559548        15.2261 
 264   0.0000       0.560315        15.2469 
 265   0.0000       0.562144        15.2967 
 266   0.0000       0.563591        15.3361 
 267   0.0000       0.565454        15.3868 
 268   0.0000       0.569862        15.5067 
 269   0.0000       0.572076        15.5670 
 270   0.0000       0.574628        15.6364 
 271   0.0000       0.576121        15.6771 
 272   0.0000       0.579292        15.7633 
 273   0.0000       0.582099        15.8397 
 274   0.0000       0.582886        15.8611 
 275   0.0000       0.584309        15.8999 
 276   0.0000       0.586539        15.9605 
 277   0.0000       0.587741        15.9933 
 278   0.0000       0.589741        16.0477 
 279   0.0000       0.590772        16.0757 
 280   0.0000       0.591909        16.1067 
 281   0.0000       0.594063        16.1653 
 282   0.0000       0.598025        16.2731 
 283   0.0000       0.598302        16.2806 
 284   0.0000       0.600309        16.3352 
 285   0.0000       0.604604        16.4521 
 286   0.0000       0.606709        16.5094 
 287   0.0000       0.608226        16.5507 
 288   0.0000       0.609952        16.5976 
 289   0.0000       0.611993        16.6532 
 290   0.0000       0.613437        16.6925 
 291   0.0000       0.615774        16.7561 
 292   0.0000       0.617631        16.8066 
 293   0.0000       0.619370        16.8539 
 294   0.0000       0.623306        16.9610 
 295   0.0000       0.624672        16.9982 
 296   0.0000       0.625637        17.0244 
 297   0.0000       0.628175        17.0935 
 298   0.0000       0.628780        17.1100 
 299   0.0000       0.630321        17.1519 
 300   0.0000       0.631348        17.1798 
 301   0.0000       0.635916        17.3042 
 302   0.0000       0.636820        17.3288 
 303   0.0000       0.638571        17.3764 
 304   0.0000       0.642062        17.4714 
 305   0.0000       0.644356        17.5338 
 306   0.0000       0.646363        17.5884 
 307   0.0000       0.650793        17.7090 
 308   0.0000       0.651351        17.7241 
 309   0.0000       0.655619        17.8403 
 310   0.0000       0.657788        17.8993 
 311   0.0000       0.660940        17.9851 
 312   0.0000       0.662199        18.0193 
 313   0.0000       0.665213        18.1014 
 314   0.0000       0.670567        18.2470 
 315   0.0000       0.671453        18.2712 
 316   0.0000       0.673767        18.3341 
 317   0.0000       0.676592        18.4110 
 318   0.0000       0.680211        18.5095 
 319   0.0000       0.681289        18.5388 
 320   0.0000       0.683488        18.5987 
 321   0.0000       0.685399        18.6506 
 322   0.0000       0.690480        18.7889 
 323   0.0000       0.695044        18.9131 
 324   0.0000       0.696802        18.9609 
 325   0.0000       0.697440        18.9783 
 326   0.0000       0.703544        19.1444 
 327   0.0000       0.706062        19.2129 
 328   0.0000       0.707649        19.2561 
 329   0.0000       0.708143        19.2696 
 330   0.0000       0.713644        19.4192 
 331   0.0000       0.715114        19.4592 
 332   0.0000       0.718580        19.5536 
 333   0.0000       0.719813        19.5871 
 334   0.0000       0.724495        19.7145 
 335   0.0000       0.727415        19.7940 
 336   0.0000       0.727990        19.8096 
 337   0.0000       0.734093        19.9757 
 338   0.0000       0.734759        19.9938 
 339   0.0000       0.736432        20.0393 
 340   0.0000       0.740454        20.1488 
 341   0.0000       0.743069        20.2199 
 342   0.0000       0.747285        20.3347 
 343   0.0000       0.748956        20.3801 
 344   0.0000       0.751119        20.4390 
 345   0.0000       0.754866        20.5410 
 346   0.0000       0.755976        20.5712 
 347   0.0000       0.761668        20.7261 
 348   0.0000       0.764130        20.7930 
 349   0.0000       0.765857        20.8400 
 350   0.0000       0.770178        20.9576 
 351   0.0000       0.774598        21.0779 
 352   0.0000       0.779539        21.2123 
 353   0.0000       0.782956        21.3053 
 354   0.0000       0.787840        21.4382 
 355   0.0000       0.791855        21.5475 
 356   0.0000       0.799789        21.7634 
 357   0.0000       0.805053        21.9066 
 358   0.0000       0.807630        21.9767 
 359   0.0000       0.817113        22.2348 
 360   0.0000       0.823369        22.4050 
 361   0.0000       0.825986        22.4762 
 362   0.0000       0.827992        22.5308 
 363   0.0000       0.830222        22.5915 
 364   0.0000       0.837380        22.7863 
 365   0.0000       0.843912        22.9640 
 366   0.0000       0.849830        23.1251 
 367   0.0000       0.852168        23.1887 
 368   0.0000       0.852695        23.2030 
 369   0.0000       0.856095        23.2955 
 370   0.0000       0.860354        23.4114 
 371   0.0000       0.864650        23.5283 
 372   0.0000       0.871793        23.7227 
 373   0.0000       0.873577        23.7712 
 374   0.0000       0.877916        23.8893 
 375   0.0000       0.883021        24.0282 
 376   0.0000       0.885970        24.1085 
 377   0.0000       0.892612        24.2892 
 378   0.0000       0.896059        24.3830 
 379   0.0000       0.899578        24.4788 
 380   0.0000       0.903198        24.5773 
 381   0.0000       0.916760        24.9463 
 382   0.0000       0.924070        25.1452 
 383   0.0000       0.926915        25.2227 
 384   0.0000       0.932954        25.3870 
 385   0.0000       0.936497        25.4834 
 386   0.0000       0.943890        25.6845 
 387   0.0000       0.950677        25.8692 
 388   0.0000       0.960581        26.1387 
 389   0.0000       0.962401        26.1883 
 390   0.0000       0.969015        26.3682 
 391   0.0000       0.975487        26.5444 
 392   0.0000       0.977950        26.6114 
 393   0.0000       0.986788        26.8519 
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 1028   0.0000       3.852966       104.8445 
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 1056   0.0000       4.012306       109.1804 
 1057   0.0000       4.013998       109.2264 
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 1060   0.0000       4.042436       110.0003 
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 1063   0.0000       4.056819       110.3917 
 1064   0.0000       4.062207       110.5383 
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 1066   0.0000       4.080956       111.0484 
 1067   0.0000       4.081614       111.0664 
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 1069   0.0000       4.103394       111.6590 
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 1073   0.0000       4.131758       112.4309 
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 1075   0.0000       4.143376       112.7470 
 1076   0.0000       4.147248       112.8524 
 1077   0.0000       4.151382       112.9648 
 1078   0.0000       4.152786       113.0031 
 1079   0.0000       4.157057       113.1193 
 1080   0.0000       4.157765       113.1385 
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 1086   0.0000       4.189907       114.0132 
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 1089   0.0000       4.206838       114.4739 
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 1091   0.0000       4.213205       114.6471 
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 1096   0.0000       4.232656       115.1764 
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 1098   0.0000       4.234971       115.2394 
 1099   0.0000       4.239040       115.3501 
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 1107   0.0000       4.288381       116.6928 
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 1118   0.0000       4.337429       118.0275 
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 1120   0.0000       4.349646       118.3599 
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 1124   0.0000       4.368235       118.8657 
 1125   0.0000       4.370088       118.9161 
 1126   0.0000       4.371091       118.9434 
 1127   0.0000       4.372512       118.9821 
 1128   0.0000       4.387186       119.3814 
 1129   0.0000       4.388983       119.4303 
 1130   0.0000       4.397686       119.6671 
 1131   0.0000       4.404413       119.8502 
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 1133   0.0000       4.412324       120.0654 
 1134   0.0000       4.416549       120.1804 
 1135   0.0000       4.427940       120.4904 
 1136   0.0000       4.431167       120.5782 
 1137   0.0000       4.443270       120.9075 
 1138   0.0000       4.449593       121.0796 
 1139   0.0000       4.456388       121.2645 
 1140   0.0000       4.464346       121.4810 
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 1145   0.0000       4.498119       122.4000 
 1146   0.0000       4.514495       122.8456 
 1147   0.0000       4.523259       123.0841 
 1148   0.0000       4.526657       123.1766 
 1149   0.0000       4.530377       123.2778 
 1150   0.0000       4.536380       123.4412 
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 1159   0.0000       4.590162       124.9047 
 1160   0.0000       4.597421       125.1022 
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 1164   0.0000       4.609374       125.4274 
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 1167   0.0000       4.629664       125.9796 
 1168   0.0000       4.633385       126.0808 
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 1180   0.0000       4.729322       128.6914 
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 1184   0.0000       4.750500       129.2677 
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 1186   0.0000       4.774651       129.9249 
 1187   0.0000       4.779435       130.0550 
 1188   0.0000       4.783874       130.1758 
 1189   0.0000       4.790986       130.3694 
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 1197   0.0000       4.851384       132.0129 
 1198   0.0000       4.859702       132.2392 
 1199   0.0000       4.863388       132.3395 
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 1201   0.0000       4.894204       133.1781 
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 1203   0.0000       4.905862       133.4953 
 1204   0.0000       4.909653       133.5984 
 1205   0.0000       4.958271       134.9214 
 1206   0.0000       4.972920       135.3200 
 1207   0.0000       4.977046       135.4323 
 1208   0.0000       4.994419       135.9050 
 1209   0.0000       5.013447       136.4228 
 1210   0.0000       5.026103       136.7672 
 1211   0.0000       5.032492       136.9411 
 1212   0.0000       5.062068       137.7459 
 1213   0.0000       5.081301       138.2692 
 1214   0.0000       5.091163       138.5376 
 1215   0.0000       5.095102       138.6448 
 1216   0.0000       5.101209       138.8110 
 1217   0.0000       5.118420       139.2793 
 1218   0.0000       5.138295       139.8201 
 1219   0.0000       5.142242       139.9275 
 1220   0.0000       5.145142       140.0064 
 1221   0.0000       5.167715       140.6207 
 1222   0.0000       5.170609       140.6994 
 1223   0.0000       5.178640       140.9180 
 1224   0.0000       5.191605       141.2707 
 1225   0.0000       5.194116       141.3391 
 1226   0.0000       5.197897       141.4420 
 1227   0.0000       5.219320       142.0249 
 1228   0.0000       5.224383       142.1627 
 1229   0.0000       5.227029       142.2347 
 1230   0.0000       5.234332       142.4334 
 1231   0.0000       5.241455       142.6273 
 1232   0.0000       5.245239       142.7302 
 1233   0.0000       5.246094       142.7535 
 1234   0.0000       5.253254       142.9483 
 1235   0.0000       5.259156       143.1089 
 1236   0.0000       5.259642       143.1221 
 1237   0.0000       5.272788       143.4799 
 1238   0.0000       5.280450       143.6883 
 1239   0.0000       5.290785       143.9696 
 1240   0.0000       5.300146       144.2243 
 1241   0.0000       5.303313       144.3105 
 1242   0.0000       5.326187       144.9329 
 1243   0.0000       5.339569       145.2971 
 1244   0.0000       5.359273       145.8332 
 1245   0.0000       5.361888       145.9044 
 1246   0.0000       5.364902       145.9864 
 1247   0.0000       5.393231       146.7573 
 1248   0.0000       5.395213       146.8112 
 1249   0.0000       5.409473       147.1992 
 1250   0.0000       5.415997       147.3768 
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 1252   0.0000       5.427948       147.7020 
 1253   0.0000       5.431641       147.8025 
 1254   0.0000       5.439268       148.0100 
 1255   0.0000       5.442111       148.0874 
 1256   0.0000       5.447607       148.2369 
 1257   0.0000       5.456822       148.4877 
 1258   0.0000       5.458169       148.5243 
 1259   0.0000       5.484876       149.2511 
 1260   0.0000      23.251168       632.6965 
 1261   0.0000      23.270659       633.2268 
 1262   0.0000      23.275934       633.3704 
 1263   0.0000      23.319665       634.5603 
 1264   0.0000      23.349709       635.3779 
 1265   0.0000      23.431917       637.6149 
 1266   0.0000      23.519221       639.9905 
 1267   0.0000      23.544750       640.6852 
 1268   0.0000      23.557786       641.0400 
 1269   0.0000      23.562303       641.1629 
 1270   0.0000      23.563965       641.2081 
 1271   0.0000      23.567802       641.3125 
 1272   0.0000      23.583388       641.7366 
 1273   0.0000      23.610507       642.4746 
 1274   0.0000      23.626046       642.8974 
 1275   0.0000      23.630975       643.0315 
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 1277   0.0000      23.657243       643.7463 
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 1279   0.0000      23.667883       644.0358 
 1280   0.0000      23.672538       644.1625 
 1281   0.0000      23.679428       644.3500 
 1282   0.0000      23.690588       644.6537 
 1283   0.0000      23.713134       645.2672 
 1284   0.0000      23.723117       645.5388 
 1285   0.0000      23.727707       645.6637 
 1286   0.0000      23.739457       645.9835 
 1287   0.0000      23.747716       646.2082 
 1288   0.0000      23.787053       647.2786 
 1289   0.0000      23.813592       648.0008 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.079542
   1 C :   -0.149425
   2 C :   -0.180076
   3 C :   -0.098059
   4 C :   -0.212814
   5 H :    0.023360
   6 H :    0.065717
   7 H :    0.077844
   8 H :    0.063790
   9 H :    0.080773
  10 H :    0.084597
  11 H :    0.082196
  12 H :    0.058885
  13 H :    0.083628
  14 H :    0.088581
  15 C :   -0.187950
  16 C :   -0.151916
  17 C :   -0.160676
  18 C :   -0.154013
  19 C :   -0.141228
  20 H :    0.078770
  21 H :    0.093732
  22 H :    0.088017
  23 H :    0.088131
  24 H :    0.075138
  25 H :    0.077107
  26 H :    0.082709
  27 H :    0.050974
  28 H :    0.079639
  29 H :    0.078291
  30 C :   -0.149069
  31 C :   -0.177603
  32 C :   -0.184605
  33 C :   -0.211285
  34 C :   -0.134718
  35 H :    0.081540
  36 H :    0.093495
  37 H :    0.082403
  38 H :    0.090514
  39 H :    0.079992
  40 H :    0.071667
  41 H :    0.091788
  42 H :    0.088739
  43 H :    0.084629
  44 H :    0.095974
  45 C :   -0.193600
  46 C :   -0.160312
  47 C :   -0.135235
  48 C :   -0.168917
  49 C :   -0.168969
  50 H :    0.077215
  51 H :    0.086054
  52 H :    0.083332
  53 H :    0.091326
  54 H :    0.094658
  55 H :    0.071967
  56 H :    0.072841
  57 H :    0.088318
  58 H :    0.101535
  59 H :    0.069375
  60 C :   -0.213077
  61 C :   -0.164702
  62 C :   -0.145416
  63 C :   -0.180368
  64 C :   -0.113623
  65 H :    0.109031
  66 H :    0.070492
  67 H :    0.059992
  68 H :    0.082115
  69 H :    0.084484
  70 H :    0.088066
  71 H :    0.092643
  72 H :    0.074720
  73 H :    0.074320
  74 H :    0.079275
  75 C :   -0.124229
  76 C :   -0.206256
  77 C :   -0.171906
  78 C :   -0.125180
  79 C :   -0.157904
  80 H :    0.100595
  81 H :    0.079841
  82 H :    0.099047
  83 H :    0.053259
  84 H :    0.075691
  85 H :    0.088703
  86 H :    0.074708
  87 H :    0.064988
  88 H :    0.073151
  89 H :    0.078309
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.236890
   1 C :   -0.249088
   2 C :   -0.227585
   3 C :   -0.247848
   4 C :   -0.222060
   5 H :    0.121168
   6 H :    0.131442
   7 H :    0.119399
   8 H :    0.122544
   9 H :    0.115594
  10 H :    0.119158
  11 H :    0.125976
  12 H :    0.112410
  13 H :    0.115902
  14 H :    0.110129
  15 C :   -0.237011
  16 C :   -0.230475
  17 C :   -0.227063
  18 C :   -0.246532
  19 C :   -0.277270
  20 H :    0.129799
  21 H :    0.127728
  22 H :    0.126189
  23 H :    0.111613
  24 H :    0.110712
  25 H :    0.117479
  26 H :    0.123731
  27 H :    0.127701
  28 H :    0.119701
  29 H :    0.128234
  30 C :   -0.240726
  31 C :   -0.228881
  32 C :   -0.242310
  33 C :   -0.249102
  34 C :   -0.245574
  35 H :    0.130232
  36 H :    0.122863
  37 H :    0.121033
  38 H :    0.110089
  39 H :    0.110232
  40 H :    0.107045
  41 H :    0.123460
  42 H :    0.121912
  43 H :    0.128081
  44 H :    0.125331
  45 C :   -0.241989
  46 C :   -0.234218
  47 C :   -0.242400
  48 C :   -0.271732
  49 C :   -0.239323
  50 H :    0.117464
  51 H :    0.120150
  52 H :    0.132471
  53 H :    0.113456
  54 H :    0.125454
  55 H :    0.128317
  56 H :    0.125632
  57 H :    0.117402
  58 H :    0.119262
  59 H :    0.126961
  60 C :   -0.242247
  61 C :   -0.253669
  62 C :   -0.226209
  63 C :   -0.239878
  64 C :   -0.251431
  65 H :    0.123037
  66 H :    0.130023
  67 H :    0.122478
  68 H :    0.116551
  69 H :    0.120768
  70 H :    0.120201
  71 H :    0.123553
  72 H :    0.122594
  73 H :    0.122669
  74 H :    0.115877
  75 C :   -0.207524
  76 C :   -0.228556
  77 C :   -0.266892
  78 C :   -0.261410
  79 C :   -0.237136
  80 H :    0.113934
  81 H :    0.117175
  82 H :    0.102399
  83 H :    0.120830
  84 H :    0.125184
  85 H :    0.123099
  86 H :    0.125338
  87 H :    0.125085
  88 H :    0.125630
  89 H :    0.113146

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.781302  s :     2.781302
      pz      :     1.009480  p :     3.034708
      px      :     1.026721
      py      :     0.998507
      dz2     :     0.084177  d :     0.381529
      dxz     :     0.063897
      dyz     :     0.054160
      dx2y2   :     0.082721
      dxy     :     0.096575
      f0      :     0.005316  f :     0.039351
      f+1     :     0.002498
      f-1     :     0.003796
      f+2     :     0.006519
      f-2     :     0.007183
      f+3     :     0.007777
      f-3     :     0.006261
  1 C s       :     2.776338  s :     2.776338
      pz      :     1.010725  p :     3.025050
      px      :     1.017282
      py      :     0.997043
      dz2     :     0.059767  d :     0.407035
      dxz     :     0.100143
      dyz     :     0.060879
      dx2y2   :     0.104327
      dxy     :     0.081919
      f0      :     0.003816  f :     0.040666
      f+1     :     0.008142
      f-1     :     0.002893
      f+2     :     0.006390
      f-2     :     0.004780
      f+3     :     0.007371
      f-3     :     0.007274
  2 C s       :     2.777718  s :     2.777718
      pz      :     1.017639  p :     3.025425
      px      :     1.002110
      py      :     1.005676
      dz2     :     0.061496  d :     0.384893
      dxz     :     0.060600
      dyz     :     0.089189
      dx2y2   :     0.088865
      dxy     :     0.084743
      f0      :     0.003644  f :     0.039548
      f+1     :     0.003327
      f-1     :     0.007702
      f+2     :     0.004311
      f-2     :     0.005644
      f+3     :     0.005825
      f-3     :     0.009096
  3 C s       :     2.762974  s :     2.762974
      pz      :     1.006271  p :     3.031609
      px      :     1.015074
      py      :     1.010264
      dz2     :     0.090453  d :     0.409704
      dxz     :     0.064565
      dyz     :     0.054918
      dx2y2   :     0.097822
      dxy     :     0.101947
      f0      :     0.006315  f :     0.043561
      f+1     :     0.004692
      f-1     :     0.001693
      f+2     :     0.006909
      f-2     :     0.008163
      f+3     :     0.007564
      f-3     :     0.008225
  4 C s       :     2.773512  s :     2.773512
      pz      :     1.019101  p :     3.026907
      px      :     1.015738
      py      :     0.992068
      dz2     :     0.043423  d :     0.382779
      dxz     :     0.096778
      dyz     :     0.077897
      dx2y2   :     0.092082
      dxy     :     0.072598
      f0      :     0.003606  f :     0.038862
      f+1     :     0.007440
      f-1     :     0.004433
      f+2     :     0.005484
      f-2     :     0.003709
      f+3     :     0.007111
      f-3     :     0.007079
  5 H s       :     0.818033  s :     0.818033
      pz      :     0.035042  p :     0.060800
      px      :     0.012847
      py      :     0.012910
  6 H s       :     0.812460  s :     0.812460
      pz      :     0.015341  p :     0.056098
      px      :     0.022624
      py      :     0.018133
  7 H s       :     0.823754  s :     0.823754
      pz      :     0.016923  p :     0.056847
      px      :     0.011202
      py      :     0.028723
  8 H s       :     0.820965  s :     0.820965
      pz      :     0.026920  p :     0.056491
      px      :     0.016885
      py      :     0.012686
  9 H s       :     0.821953  s :     0.821953
      pz      :     0.029212  p :     0.062453
      px      :     0.014127
      py      :     0.019115
 10 H s       :     0.823599  s :     0.823599
      pz      :     0.015580  p :     0.057243
      px      :     0.028051
      py      :     0.013612
 11 H s       :     0.818122  s :     0.818122
      pz      :     0.031863  p :     0.055902
      px      :     0.012170
      py      :     0.011869
 12 H s       :     0.823346  s :     0.823346
      pz      :     0.018447  p :     0.064243
      px      :     0.017466
      py      :     0.028331
 13 H s       :     0.821962  s :     0.821962
      pz      :     0.025123  p :     0.062137
      px      :     0.023099
      py      :     0.013914
 14 H s       :     0.824318  s :     0.824318
      pz      :     0.021967  p :     0.065553
      px      :     0.015855
      py      :     0.027730
 15 C s       :     2.793373  s :     2.793373
      pz      :     1.014839  p :     3.016954
      px      :     0.993905
      py      :     1.008210
      dz2     :     0.086688  d :     0.386956
      dxz     :     0.090870
      dyz     :     0.039210
      dx2y2   :     0.095957
      dxy     :     0.074230
      f0      :     0.003433  f :     0.039727
      f+1     :     0.006700
      f-1     :     0.005097
      f+2     :     0.006356
      f-2     :     0.007168
      f+3     :     0.004640
      f-3     :     0.006334
 16 C s       :     2.777217  s :     2.777217
      pz      :     1.028496  p :     3.029903
      px      :     0.988869
      py      :     1.012538
      dz2     :     0.081752  d :     0.384693
      dxz     :     0.073495
      dyz     :     0.063145
      dx2y2   :     0.066124
      dxy     :     0.100177
      f0      :     0.004142  f :     0.038662
      f+1     :     0.005826
      f-1     :     0.005684
      f+2     :     0.005676
      f-2     :     0.005316
      f+3     :     0.007750
      f-3     :     0.004268
 17 C s       :     2.772171  s :     2.772171
      pz      :     1.018544  p :     3.034546
      px      :     0.997770
      py      :     1.018232
      dz2     :     0.074196  d :     0.380627
      dxz     :     0.089791
      dyz     :     0.068056
      dx2y2   :     0.070661
      dxy     :     0.077924
      f0      :     0.005153  f :     0.039719
      f+1     :     0.006732
      f-1     :     0.005154
      f+2     :     0.005373
      f-2     :     0.005295
      f+3     :     0.006965
      f-3     :     0.005047
 18 C s       :     2.774238  s :     2.774238
      pz      :     1.005752  p :     3.019755
      px      :     0.997616
      py      :     1.016387
      dz2     :     0.098877  d :     0.410315
      dxz     :     0.060215
      dyz     :     0.051451
      dx2y2   :     0.114353
      dxy     :     0.085419
      f0      :     0.006092  f :     0.042224
      f+1     :     0.003532
      f-1     :     0.002875
      f+2     :     0.008351
      f-2     :     0.006530
      f+3     :     0.006657
      f-3     :     0.008189
 19 C s       :     2.761919  s :     2.761919
      pz      :     1.013794  p :     3.023844
      px      :     0.987419
      py      :     1.022631
      dz2     :     0.074855  d :     0.445305
      dxz     :     0.091852
      dyz     :     0.101787
      dx2y2   :     0.088614
      dxy     :     0.088197
      f0      :     0.006551  f :     0.046202
      f+1     :     0.005548
      f-1     :     0.007527
      f+2     :     0.006536
      f-2     :     0.005846
      f+3     :     0.005552
      f-3     :     0.008642
 20 H s       :     0.817642  s :     0.817642
      pz      :     0.025066  p :     0.052560
      px      :     0.014545
      py      :     0.012949
 21 H s       :     0.818535  s :     0.818535
      pz      :     0.011621  p :     0.053737
      px      :     0.011635
      py      :     0.030481
 22 H s       :     0.820427  s :     0.820427
      pz      :     0.011530  p :     0.053384
      px      :     0.017004
      py      :     0.024850
 23 H s       :     0.820514  s :     0.820514
      pz      :     0.031306  p :     0.067873
      px      :     0.017863
      py      :     0.018704
 24 H s       :     0.824314  s :     0.824314
      pz      :     0.030561  p :     0.064973
      px      :     0.019179
      py      :     0.015233
 25 H s       :     0.820099  s :     0.820099
      pz      :     0.017399  p :     0.062423
      px      :     0.016838
      py      :     0.028185
 26 H s       :     0.819293  s :     0.819293
      pz      :     0.033098  p :     0.056976
      px      :     0.012424
      py      :     0.011454
 27 H s       :     0.817786  s :     0.817786
      pz      :     0.014106  p :     0.054513
      px      :     0.012142
      py      :     0.028264
 28 H s       :     0.820187  s :     0.820187
      pz      :     0.024278  p :     0.060112
      px      :     0.015650
      py      :     0.020184
 29 H s       :     0.820959  s :     0.820959
      pz      :     0.014195  p :     0.050807
      px      :     0.024115
      py      :     0.012496
 30 C s       :     2.789645  s :     2.789645
      pz      :     1.019445  p :     3.021940
      px      :     1.007068
      py      :     0.995428
      dz2     :     0.078954  d :     0.390194
      dxz     :     0.065272
      dyz     :     0.052032
      dx2y2   :     0.105420
      dxy     :     0.088515
      f0      :     0.005687  f :     0.038946
      f+1     :     0.003773
      f-1     :     0.001484
      f+2     :     0.006710
      f-2     :     0.006119
      f+3     :     0.008436
      f-3     :     0.006738
 31 C s       :     2.798928  s :     2.798928
      pz      :     1.028040  p :     3.030781
      px      :     1.001058
      py      :     1.001683
      dz2     :     0.038997  d :     0.363691
      dxz     :     0.099053
      dyz     :     0.060310
      dx2y2   :     0.076839
      dxy     :     0.088491
      f0      :     0.002369  f :     0.035481
      f+1     :     0.004555
      f-1     :     0.005975
      f+2     :     0.003313
      f-2     :     0.004448
      f+3     :     0.006975
      f-3     :     0.007846
 32 C s       :     2.786097  s :     2.786097
      pz      :     1.035949  p :     3.040695
      px      :     1.002291
      py      :     1.002456
      dz2     :     0.067926  d :     0.378463
      dxz     :     0.069242
      dyz     :     0.059402
      dx2y2   :     0.089671
      dxy     :     0.092223
      f0      :     0.005432  f :     0.037054
      f+1     :     0.003220
      f-1     :     0.002191
      f+2     :     0.006383
      f-2     :     0.005252
      f+3     :     0.006422
      f-3     :     0.008154
 33 C s       :     2.781618  s :     2.781618
      pz      :     1.032009  p :     3.037139
      px      :     1.004717
      py      :     1.000414
      dz2     :     0.043412  d :     0.391502
      dxz     :     0.066092
      dyz     :     0.091940
      dx2y2   :     0.099629
      dxy     :     0.090430
      f0      :     0.003799  f :     0.038842
      f+1     :     0.004144
      f-1     :     0.003937
      f+2     :     0.005892
      f-2     :     0.004377
      f+3     :     0.008037
      f-3     :     0.008655
 34 C s       :     2.775104  s :     2.775104
      pz      :     1.022239  p :     3.030611
      px      :     1.003591
      py      :     1.004781
      dz2     :     0.038956  d :     0.399511
      dxz     :     0.100618
      dyz     :     0.067788
      dx2y2   :     0.097852
      dxy     :     0.094297
      f0      :     0.002879  f :     0.040349
      f+1     :     0.005218
      f-1     :     0.005175
      f+2     :     0.004818
      f-2     :     0.004749
      f+3     :     0.010538
      f-3     :     0.006973
 35 H s       :     0.820232  s :     0.820232
      pz      :     0.014964  p :     0.049536
      px      :     0.009656
      py      :     0.024915
 36 H s       :     0.818252  s :     0.818252
      pz      :     0.033810  p :     0.058885
      px      :     0.012267
      py      :     0.012808
 37 H s       :     0.824848  s :     0.824848
      pz      :     0.022623  p :     0.054119
      px      :     0.019128
      py      :     0.012367
 38 H s       :     0.827591  s :     0.827591
      pz      :     0.027048  p :     0.062320
      px      :     0.019308
      py      :     0.015964
 39 H s       :     0.828250  s :     0.828250
      pz      :     0.019519  p :     0.061518
      px      :     0.016087
      py      :     0.025912
 40 H s       :     0.829212  s :     0.829212
      pz      :     0.034080  p :     0.063743
      px      :     0.014738
      py      :     0.014925
 41 H s       :     0.819274  s :     0.819274
      pz      :     0.019967  p :     0.057267
      px      :     0.013683
      py      :     0.023617
 42 H s       :     0.817119  s :     0.817119
      pz      :     0.029820  p :     0.060969
      px      :     0.016067
      py      :     0.015083
 43 H s       :     0.816056  s :     0.816056
      pz      :     0.024813  p :     0.055863
      px      :     0.019744
      py      :     0.011306
 44 H s       :     0.816808  s :     0.816808
      pz      :     0.024585  p :     0.057861
      px      :     0.016888
      py      :     0.016387
 45 C s       :     2.793310  s :     2.793310
      pz      :     0.995729  p :     3.023876
      px      :     1.017983
      py      :     1.010164
      dz2     :     0.075624  d :     0.386432
      dxz     :     0.075146
      dyz     :     0.091703
      dx2y2   :     0.078753
      dxy     :     0.065206
      f0      :     0.007050  f :     0.038372
      f+1     :     0.004760
      f-1     :     0.006502
      f+2     :     0.005281
      f-2     :     0.004463
      f+3     :     0.006656
      f-3     :     0.003660
 46 C s       :     2.793102  s :     2.793102
      pz      :     0.991717  p :     3.021566
      px      :     1.014522
      py      :     1.015327
      dz2     :     0.077459  d :     0.382109
      dxz     :     0.076073
      dyz     :     0.092632
      dx2y2   :     0.069199
      dxy     :     0.066746
      f0      :     0.007789  f :     0.037440
      f+1     :     0.003971
      f-1     :     0.007060
      f+2     :     0.005429
      f-2     :     0.003502
      f+3     :     0.005328
      f-3     :     0.004361
 47 C s       :     2.780431  s :     2.780431
      pz      :     0.992805  p :     3.026607
      px      :     1.018504
      py      :     1.015297
      dz2     :     0.099507  d :     0.394764
      dxz     :     0.070931
      dyz     :     0.084612
      dx2y2   :     0.082135
      dxy     :     0.057578
      f0      :     0.005590  f :     0.040598
      f+1     :     0.005062
      f-1     :     0.009957
      f+2     :     0.006058
      f-2     :     0.004444
      f+3     :     0.004956
      f-3     :     0.004531
 48 C s       :     2.772775  s :     2.772775
      pz      :     1.005827  p :     3.019776
      px      :     0.996780
      py      :     1.017170
      dz2     :     0.114419  d :     0.435526
      dxz     :     0.035801
      dyz     :     0.093314
      dx2y2   :     0.116887
      dxy     :     0.075104
      f0      :     0.003868  f :     0.043655
      f+1     :     0.005040
      f-1     :     0.009340
      f+2     :     0.004758
      f-2     :     0.007725
      f+3     :     0.006211
      f-3     :     0.006713
 49 C s       :     2.780907  s :     2.780907
      pz      :     1.000630  p :     3.023425
      px      :     1.017908
      py      :     1.004887
      dz2     :     0.105965  d :     0.395476
      dxz     :     0.064224
      dyz     :     0.087110
      dx2y2   :     0.051267
      dxy     :     0.086910
      f0      :     0.006601  f :     0.039514
      f+1     :     0.004423
      f-1     :     0.008751
      f+2     :     0.008222
      f-2     :     0.004177
      f+3     :     0.003329
      f-3     :     0.004010
 50 H s       :     0.825820  s :     0.825820
      pz      :     0.012492  p :     0.056715
      px      :     0.031239
      py      :     0.012984
 51 H s       :     0.826004  s :     0.826004
      pz      :     0.022099  p :     0.053846
      px      :     0.019008
      py      :     0.012739
 52 H s       :     0.817197  s :     0.817197
      pz      :     0.012630  p :     0.050333
      px      :     0.026897
      py      :     0.010806
 53 H s       :     0.824479  s :     0.824479
      pz      :     0.018050  p :     0.062065
      px      :     0.025771
      py      :     0.018245
 54 H s       :     0.816935  s :     0.816935
      pz      :     0.013243  p :     0.057612
      px      :     0.018481
      py      :     0.025887
 55 H s       :     0.812483  s :     0.812483
      pz      :     0.015816  p :     0.059201
      px      :     0.030397
      py      :     0.012988
 56 H s       :     0.829148  s :     0.829148
      pz      :     0.008617  p :     0.045220
      px      :     0.027803
      py      :     0.008800
 57 H s       :     0.818251  s :     0.818251
      pz      :     0.033085  p :     0.064347
      px      :     0.016711
      py      :     0.014551
 58 H s       :     0.822712  s :     0.822712
      pz      :     0.011683  p :     0.058026
      px      :     0.020804
      py      :     0.025540
 59 H s       :     0.816725  s :     0.816725
      pz      :     0.014392  p :     0.056314
      px      :     0.028100
      py      :     0.013822
 60 C s       :     2.792098  s :     2.792098
      pz      :     1.010733  p :     3.027118
      px      :     1.008059
      py      :     1.008326
      dz2     :     0.070431  d :     0.384104
      dxz     :     0.092131
      dyz     :     0.082687
      dx2y2   :     0.069472
      dxy     :     0.069383
      f0      :     0.008689  f :     0.038927
      f+1     :     0.005206
      f-1     :     0.004894
      f+2     :     0.003796
      f-2     :     0.006762
      f+3     :     0.005609
      f-3     :     0.003971
 61 C s       :     2.779419  s :     2.779419
      pz      :     1.011460  p :     3.033989
      px      :     1.009259
      py      :     1.013271
      dz2     :     0.098478  d :     0.399197
      dxz     :     0.067640
      dyz     :     0.097484
      dx2y2   :     0.097675
      dxy     :     0.037920
      f0      :     0.006791  f :     0.041064
      f+1     :     0.008210
      f-1     :     0.006554
      f+2     :     0.005474
      f-2     :     0.005848
      f+3     :     0.002949
      f-3     :     0.005238
 62 C s       :     2.789339  s :     2.789339
      pz      :     1.006606  p :     3.024545
      px      :     1.004156
      py      :     1.013782
      dz2     :     0.069870  d :     0.374423
      dxz     :     0.078208
      dyz     :     0.075333
      dx2y2   :     0.055157
      dxy     :     0.095854
      f0      :     0.003748  f :     0.037903
      f+1     :     0.006312
      f-1     :     0.006682
      f+2     :     0.005448
      f-2     :     0.004963
      f+3     :     0.004732
      f-3     :     0.006018
 63 C s       :     2.786772  s :     2.786772
      pz      :     1.016613  p :     3.026237
      px      :     1.003018
      py      :     1.006606
      dz2     :     0.091504  d :     0.386860
      dxz     :     0.093332
      dyz     :     0.070157
      dx2y2   :     0.097446
      dxy     :     0.034422
      f0      :     0.008533  f :     0.040009
      f+1     :     0.004831
      f-1     :     0.006642
      f+2     :     0.004742
      f-2     :     0.008205
      f+3     :     0.002967
      f-3     :     0.004090
 64 C s       :     2.771058  s :     2.771058
      pz      :     1.012461  p :     3.029589
      px      :     1.004900
      py      :     1.012227
      dz2     :     0.089818  d :     0.408604
      dxz     :     0.061402
      dyz     :     0.103711
      dx2y2   :     0.067524
      dxy     :     0.086149
      f0      :     0.006587  f :     0.042180
      f+1     :     0.008038
      f-1     :     0.005505
      f+2     :     0.006336
      f-2     :     0.005659
      f+3     :     0.003933
      f-3     :     0.006122
 65 H s       :     0.821288  s :     0.821288
      pz      :     0.014596  p :     0.055675
      px      :     0.011205
      py      :     0.029874
 66 H s       :     0.815358  s :     0.815358
      pz      :     0.015899  p :     0.054619
      px      :     0.021803
      py      :     0.016917
 67 H s       :     0.818347  s :     0.818347
      pz      :     0.012696  p :     0.059175
      px      :     0.031620
      py      :     0.014859
 68 H s       :     0.824893  s :     0.824893
      pz      :     0.015883  p :     0.058556
      px      :     0.012415
      py      :     0.030257
 69 H s       :     0.820514  s :     0.820514
      pz      :     0.013289  p :     0.058717
      px      :     0.024082
      py      :     0.021346
 70 H s       :     0.820414  s :     0.820414
      pz      :     0.026691  p :     0.059385
      px      :     0.015740
      py      :     0.016953
 71 H s       :     0.823110  s :     0.823110
      pz      :     0.011210  p :     0.053337
      px      :     0.010419
      py      :     0.031708
 72 H s       :     0.818080  s :     0.818080
      pz      :     0.016002  p :     0.059326
      px      :     0.029784
      py      :     0.013540
 73 H s       :     0.819357  s :     0.819357
      pz      :     0.023996  p :     0.057974
      px      :     0.012529
      py      :     0.021448
 74 H s       :     0.821302  s :     0.821302
      pz      :     0.014096  p :     0.062821
      px      :     0.030131
      py      :     0.018594
 75 C s       :     2.782696  s :     2.782696
      pz      :     1.001935  p :     3.032535
      px      :     1.018343
      py      :     1.012257
      dz2     :     0.072676  d :     0.355738
      dxz     :     0.053660
      dyz     :     0.081996
      dx2y2   :     0.057822
      dxy     :     0.089584
      f0      :     0.003835  f :     0.036555
      f+1     :     0.005427
      f-1     :     0.006171
      f+2     :     0.007652
      f-2     :     0.003463
      f+3     :     0.006467
      f-3     :     0.003540
 76 C s       :     2.766797  s :     2.766797
      pz      :     1.000407  p :     3.037683
      px      :     1.016509
      py      :     1.020768
      dz2     :     0.091533  d :     0.384853
      dxz     :     0.083329
      dyz     :     0.079320
      dx2y2   :     0.095018
      dxy     :     0.035653
      f0      :     0.008702  f :     0.039222
      f+1     :     0.004662
      f-1     :     0.005151
      f+2     :     0.005381
      f-2     :     0.007772
      f+3     :     0.002727
      f-3     :     0.004827
 77 C s       :     2.752876  s :     2.752876
      pz      :     1.000475  p :     3.031617
      px      :     1.014883
      py      :     1.016259
      dz2     :     0.086707  d :     0.434138
      dxz     :     0.101216
      dyz     :     0.073944
      dx2y2   :     0.079259
      dxy     :     0.093011
      f0      :     0.005833  f :     0.048262
      f+1     :     0.008466
      f-1     :     0.007434
      f+2     :     0.005187
      f-2     :     0.007324
      f+3     :     0.008946
      f-3     :     0.005073
 78 C s       :     2.754272  s :     2.754272
      pz      :     1.003473  p :     3.015181
      px      :     1.003890
      py      :     1.007818
      dz2     :     0.100978  d :     0.443644
      dxz     :     0.079932
      dyz     :     0.108865
      dx2y2   :     0.098958
      dxy     :     0.054911
      f0      :     0.007293  f :     0.048313
      f+1     :     0.010504
      f-1     :     0.007726
      f+2     :     0.005584
      f-2     :     0.006000
      f+3     :     0.004593
      f-3     :     0.006612
 79 C s       :     2.766500  s :     2.766500
      pz      :     1.013576  p :     3.023413
      px      :     0.997532
      py      :     1.012305
      dz2     :     0.094685  d :     0.405100
      dxz     :     0.099581
      dyz     :     0.068401
      dx2y2   :     0.068696
      dxy     :     0.073738
      f0      :     0.007474  f :     0.042123
      f+1     :     0.008406
      f-1     :     0.008590
      f+2     :     0.002561
      f-2     :     0.005951
      f+3     :     0.003976
      f-3     :     0.005166
 80 H s       :     0.821782  s :     0.821782
      pz      :     0.013256  p :     0.064284
      px      :     0.023519
      py      :     0.027509
 81 H s       :     0.820483  s :     0.820483
      pz      :     0.027329  p :     0.062341
      px      :     0.013774
      py      :     0.021239
 82 H s       :     0.826494  s :     0.826494
      pz      :     0.016124  p :     0.071107
      px      :     0.018473
      py      :     0.036511
 83 H s       :     0.818820  s :     0.818820
      pz      :     0.017301  p :     0.060351
      px      :     0.029046
      py      :     0.014004
 84 H s       :     0.817389  s :     0.817389
      pz      :     0.012713  p :     0.057427
      px      :     0.018355
      py      :     0.026360
 85 H s       :     0.817238  s :     0.817238
      pz      :     0.025801  p :     0.059663
      px      :     0.017873
      py      :     0.015989
 86 H s       :     0.815884  s :     0.815884
      pz      :     0.013623  p :     0.058778
      px      :     0.030889
      py      :     0.014266
 87 H s       :     0.818607  s :     0.818607
      pz      :     0.016246  p :     0.056308
      px      :     0.013731
      py      :     0.026331
 88 H s       :     0.817486  s :     0.817486
      pz      :     0.016057  p :     0.056884
      px      :     0.021303
      py      :     0.019524
 89 H s       :     0.820166  s :     0.820166
      pz      :     0.016504  p :     0.066688
      px      :     0.015061
      py      :     0.035122


                      *****************************
                      * 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      6.0795     6.0000    -0.0795     3.8629     3.8629     0.0000
  1 C      6.1494     6.0000    -0.1494     3.9031     3.9031     0.0000
  2 C      6.1801     6.0000    -0.1801     3.9310     3.9310     0.0000
  3 C      6.0981     6.0000    -0.0981     3.8606     3.8606     0.0000
  4 C      6.2128     6.0000    -0.2128     3.9347     3.9347     0.0000
  5 H      0.9766     1.0000     0.0234     0.9999     0.9999     0.0000
  6 H      0.9343     1.0000     0.0657     0.9929     0.9929     0.0000
  7 H      0.9222     1.0000     0.0778     0.9765     0.9765     0.0000
  8 H      0.9362     1.0000     0.0638     0.9805     0.9805     0.0000
  9 H      0.9192     1.0000     0.0808     0.9788     0.9788     0.0000
 10 H      0.9154     1.0000     0.0846     0.9790     0.9790     0.0000
 11 H      0.9178     1.0000     0.0822     0.9737     0.9737    -0.0000
 12 H      0.9411     1.0000     0.0589     0.9835     0.9835     0.0000
 13 H      0.9164     1.0000     0.0836     0.9720     0.9720     0.0000
 14 H      0.9114     1.0000     0.0886     0.9738     0.9738     0.0000
 15 C      6.1879     6.0000    -0.1879     3.9101     3.9101     0.0000
 16 C      6.1519     6.0000    -0.1519     3.9184     3.9184     0.0000
 17 C      6.1607     6.0000    -0.1607     3.8876     3.8876    -0.0000
 18 C      6.1540     6.0000    -0.1540     3.8868     3.8868     0.0000
 19 C      6.1412     6.0000    -0.1412     3.8626     3.8626    -0.0000
 20 H      0.9212     1.0000     0.0788     0.9751     0.9751     0.0000
 21 H      0.9063     1.0000     0.0937     0.9755     0.9755     0.0000
 22 H      0.9120     1.0000     0.0880     0.9762     0.9762    -0.0000
 23 H      0.9119     1.0000     0.0881     0.9802     0.9802     0.0000
 24 H      0.9249     1.0000     0.0751     0.9826     0.9826     0.0000
 25 H      0.9229     1.0000     0.0771     0.9764     0.9764    -0.0000
 26 H      0.9173     1.0000     0.0827     0.9784     0.9784     0.0000
 27 H      0.9490     1.0000     0.0510     0.9918     0.9918     0.0000
 28 H      0.9204     1.0000     0.0796     0.9725     0.9725    -0.0000
 29 H      0.9217     1.0000     0.0783     0.9716     0.9716    -0.0000
 30 C      6.1491     6.0000    -0.1491     3.9116     3.9116     0.0000
 31 C      6.1776     6.0000    -0.1776     3.8826     3.8826    -0.0000
 32 C      6.1846     6.0000    -0.1846     3.8257     3.8257    -0.0000
 33 C      6.2113     6.0000    -0.2113     3.8776     3.8776     0.0000
 34 C      6.1347     6.0000    -0.1347     3.9070     3.9070     0.0000
 35 H      0.9185     1.0000     0.0815     0.9767     0.9767     0.0000
 36 H      0.9065     1.0000     0.0935     0.9741     0.9741     0.0000
 37 H      0.9176     1.0000     0.0824     0.9767     0.9767    -0.0000
 38 H      0.9095     1.0000     0.0905     0.9759     0.9759    -0.0000
 39 H      0.9200     1.0000     0.0800     0.9729     0.9729    -0.0000
 40 H      0.9283     1.0000     0.0717     0.9782     0.9782    -0.0000
 41 H      0.9082     1.0000     0.0918     0.9719     0.9719     0.0000
 42 H      0.9113     1.0000     0.0887     0.9729     0.9729     0.0000
 43 H      0.9154     1.0000     0.0846     0.9803     0.9803    -0.0000
 44 H      0.9040     1.0000     0.0960     0.9732     0.9732    -0.0000
 45 C      6.1936     6.0000    -0.1936     3.8893     3.8893     0.0000
 46 C      6.1603     6.0000    -0.1603     3.9067     3.9067    -0.0000
 47 C      6.1352     6.0000    -0.1352     3.9072     3.9072     0.0000
 48 C      6.1689     6.0000    -0.1689     3.9011     3.9011    -0.0000
 49 C      6.1690     6.0000    -0.1690     3.9123     3.9123     0.0000
 50 H      0.9228     1.0000     0.0772     0.9742     0.9742     0.0000
 51 H      0.9139     1.0000     0.0861     0.9745     0.9745     0.0000
 52 H      0.9167     1.0000     0.0833     0.9765     0.9765    -0.0000
 53 H      0.9087     1.0000     0.0913     0.9772     0.9772    -0.0000
 54 H      0.9053     1.0000     0.0947     0.9793     0.9793    -0.0000
 55 H      0.9280     1.0000     0.0720     0.9748     0.9748     0.0000
 56 H      0.9272     1.0000     0.0728     0.9743     0.9743    -0.0000
 57 H      0.9117     1.0000     0.0883     0.9770     0.9770    -0.0000
 58 H      0.8985     1.0000     0.1015     0.9747     0.9747    -0.0000
 59 H      0.9306     1.0000     0.0694     0.9776     0.9776    -0.0000
 60 C      6.2131     6.0000    -0.2131     3.9028     3.9028     0.0000
 61 C      6.1647     6.0000    -0.1647     3.8605     3.8605    -0.0000
 62 C      6.1454     6.0000    -0.1454     3.9075     3.9075    -0.0000
 63 C      6.1804     6.0000    -0.1804     3.9130     3.9130    -0.0000
 64 C      6.1136     6.0000    -0.1136     3.8706     3.8706    -0.0000
 65 H      0.8910     1.0000     0.1090     0.9720     0.9720     0.0000
 66 H      0.9295     1.0000     0.0705     0.9734     0.9734     0.0000
 67 H      0.9400     1.0000     0.0600     0.9823     0.9823     0.0000
 68 H      0.9179     1.0000     0.0821     0.9759     0.9759     0.0000
 69 H      0.9155     1.0000     0.0845     0.9783     0.9783    -0.0000
 70 H      0.9119     1.0000     0.0881     0.9778     0.9778    -0.0000
 71 H      0.9074     1.0000     0.0926     0.9738     0.9738     0.0000
 72 H      0.9253     1.0000     0.0747     0.9804     0.9804    -0.0000
 73 H      0.9257     1.0000     0.0743     0.9774     0.9774    -0.0000
 74 H      0.9207     1.0000     0.0793     0.9779     0.9779    -0.0000
 75 C      6.1242     6.0000    -0.1242     3.8989     3.8989    -0.0000
 76 C      6.2063     6.0000    -0.2063     3.8834     3.8834    -0.0000
 77 C      6.1719     6.0000    -0.1719     3.8663     3.8663     0.0000
 78 C      6.1252     6.0000    -0.1252     3.8868     3.8868     0.0000
 79 C      6.1579     6.0000    -0.1579     3.9150     3.9150     0.0000
 80 H      0.8994     1.0000     0.1006     0.9729     0.9729    -0.0000
 81 H      0.9202     1.0000     0.0798     0.9849     0.9849    -0.0000
 82 H      0.9010     1.0000     0.0990     0.9699     0.9699     0.0000
 83 H      0.9467     1.0000     0.0533     0.9746     0.9746     0.0000
 84 H      0.9243     1.0000     0.0757     0.9728     0.9728     0.0000
 85 H      0.9113     1.0000     0.0887     0.9720     0.9720     0.0000
 86 H      0.9253     1.0000     0.0747     0.9784     0.9784     0.0000
 87 H      0.9350     1.0000     0.0650     0.9761     0.9761     0.0000
 88 H      0.9268     1.0000     0.0732     0.9755     0.9755     0.0000
 89 H      0.9217     1.0000     0.0783     0.9866     0.9866    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9527 B(  0-C ,  4-C ) :   0.9777 B(  0-C ,  5-H ) :   0.9914 
B(  0-C ,  6-H ) :   0.9949 B(  1-C ,  2-C ) :   0.9830 B(  1-C ,  7-H ) :   0.9995 
B(  1-C ,  8-H ) :   0.9953 B(  2-C ,  3-C ) :   0.9686 B(  2-C ,  9-H ) :   0.9962 
B(  2-C , 10-H ) :   0.9914 B(  3-C ,  4-C ) :   0.9652 B(  3-C , 11-H ) :   0.9911 
B(  3-C , 12-H ) :   0.9936 B(  4-C , 13-H ) :   0.9977 B(  4-C , 14-H ) :   0.9936 
B( 15-C , 16-C ) :   0.9851 B( 15-C , 19-C ) :   0.9578 B( 15-C , 20-H ) :   0.9981 
B( 15-C , 21-H ) :   0.9876 B( 16-C , 17-C ) :   0.9678 B( 16-C , 22-H ) :   0.9870 
B( 16-C , 23-H ) :   0.9985 B( 17-C , 18-C ) :   0.9663 B( 17-C , 24-H ) :   0.9893 
B( 17-C , 25-H ) :   0.9936 B( 18-C , 19-C ) :   0.9637 B( 18-C , 26-H ) :   0.9947 
B( 18-C , 27-H ) :   0.9964 B( 19-C , 28-H ) :   0.9945 B( 19-C , 29-H ) :   0.9944 
B( 30-C , 31-C ) :   0.9772 B( 30-C , 34-C ) :   0.9841 B( 30-C , 35-H ) :   0.9908 
B( 30-C , 36-H ) :   0.9912 B( 31-C , 32-C ) :   0.9489 B( 31-C , 37-H ) :   0.9918 
B( 31-C , 38-H ) :   0.9914 B( 32-C , 33-C ) :   0.9475 B( 32-C , 39-H ) :   0.9920 
B( 32-C , 40-H ) :   0.9987 B( 33-C , 34-C ) :   0.9655 B( 33-C , 41-H ) :   0.9944 
B( 33-C , 42-H ) :   0.9993 B( 34-C , 43-H ) :   0.9922 B( 34-C , 44-H ) :   0.9891 
B( 45-C , 46-C ) :   0.9732 B( 45-C , 49-C ) :   0.9684 B( 45-C , 50-H ) :   0.9919 
B( 45-C , 51-H ) :   0.9884 B( 46-C , 47-C ) :   0.9804 B( 46-C , 52-H ) :   0.9852 
B( 46-C , 53-H ) :   0.9879 B( 47-C , 48-C ) :   0.9710 B( 47-C , 54-H ) :   0.9775 
B( 47-C , 55-H ) :   0.9907 B( 48-C , 49-C ) :   0.9814 B( 48-C , 56-H ) :   0.9688 
B( 48-C , 57-H ) :   1.0092 B( 49-C , 58-H ) :   0.9812 B( 49-C , 59-H ) :   0.9967 
B( 60-C , 61-C ) :   0.9700 B( 60-C , 64-C ) :   0.9642 B( 60-C , 65-H ) :   0.9788 
B( 60-C , 66-H ) :   0.9985 B( 61-C , 62-C ) :   0.9587 B( 61-C , 67-H ) :   0.9970 
B( 61-C , 68-H ) :   0.9801 B( 62-C , 63-C ) :   0.9860 B( 62-C , 69-H ) :   0.9943 
B( 62-C , 70-H ) :   0.9919 B( 63-C , 64-C ) :   0.9675 B( 63-C , 71-H ) :   0.9849 
B( 63-C , 72-H ) :   0.9986 B( 64-C , 73-H ) :   0.9938 B( 64-C , 74-H ) :   0.9947 
B( 75-C , 76-C ) :   0.9614 B( 75-C , 79-C ) :   0.9861 B( 75-C , 80-H ) :   0.9822 
B( 75-C , 81-H ) :   0.9934 B( 76-C , 77-C ) :   0.9629 B( 76-C , 82-H ) :   0.9909 
B( 76-C , 83-H ) :   0.9987 B( 77-C , 78-C ) :   0.9642 B( 77-C , 84-H ) :   0.9879 
B( 77-C , 85-H ) :   0.9909 B( 78-C , 79-C ) :   0.9739 B( 78-C , 86-H ) :   0.9924 
B( 78-C , 87-H ) :   1.0031 B( 79-C , 88-H ) :   0.9927 B( 79-C , 89-H ) :   0.9950 


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

Total SCF time: 0 days 0 hours 3 min 56 sec 

Total time                  ....     236.184 sec
Sum of individual times     ....     232.249 sec  ( 98.3%)

Fock matrix formation       ....     217.989 sec  ( 92.3%)
  Split-RI-J                ....      20.250 sec  (  9.3% of F)
  Chain of spheres X        ....     196.810 sec  ( 90.3% of F)
Diagonalization             ....       2.102 sec  (  0.9%)
Density matrix formation    ....       0.322 sec  (  0.1%)
Population analysis         ....       0.541 sec  (  0.2%)
Initial guess               ....       1.990 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.728 sec  (  0.7%)
SOSCF solution              ....       1.945 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 294.2 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.136 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.837 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 (    1.706 sec)
  Aux angular momentum 1               ... done (    2.642 sec)
  Aux angular momentum 2               ... done (    2.756 sec)
  Aux angular momentum 3               ... done (    1.819 sec)
  Aux angular momentum 4               ... done (    0.745 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.021 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.771 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.088 sec

  Phase 2 completed in     7.496 sec
RI-Integral transformation completed in    17.526 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 =  1255.582 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.068806866 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                  ...    24107
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4105.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6421e-01 (   9.1 sec)
     CP-SCF ITERATION   1:   3.4952e-02 (   9.2 sec)
     CP-SCF ITERATION   2:   7.8281e-03 (   9.3 sec)
     CP-SCF ITERATION   3:   1.4938e-03 (   9.3 sec)
     CP-SCF ITERATION   4:   4.3794e-04 (   9.4 sec)
     CP-SCF ITERATION   5:   8.7330e-05 (   9.3 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                  ...   403075
Total number of batches                      ...     6345
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4479
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 :   -0.087124
   1 C :   -0.158015
   2 C :   -0.187695
   3 C :   -0.106018
   4 C :   -0.220566
   5 H :    0.027414
   6 H :    0.070205
   7 H :    0.081754
   8 H :    0.067589
   9 H :    0.084780
  10 H :    0.088299
  11 H :    0.086404
  12 H :    0.062411
  13 H :    0.087489
  14 H :    0.092454
  15 C :   -0.195114
  16 C :   -0.159958
  17 C :   -0.167957
  18 C :   -0.161098
  19 C :   -0.149750
  20 H :    0.082525
  21 H :    0.097418
  22 H :    0.091698
  23 H :    0.092011
  24 H :    0.079195
  25 H :    0.081081
  26 H :    0.086653
  27 H :    0.054492
  28 H :    0.083509
  29 H :    0.082173
  30 C :   -0.156556
  31 C :   -0.185532
  32 C :   -0.191757
  33 C :   -0.218042
  34 C :   -0.142343
  35 H :    0.085301
  36 H :    0.097227
  37 H :    0.086185
  38 H :    0.094198
  39 H :    0.083904
  40 H :    0.075073
  41 H :    0.095490
  42 H :    0.092400
  43 H :    0.088360
  44 H :    0.099696
  45 C :   -0.201355
  46 C :   -0.167991
  47 C :   -0.142619
  48 C :   -0.178849
  49 C :   -0.176220
  50 H :    0.081059
  51 H :    0.089811
  52 H :    0.087134
  53 H :    0.095312
  54 H :    0.098790
  55 H :    0.075955
  56 H :    0.077065
  57 H :    0.092936
  58 H :    0.105393
  59 H :    0.073243
  60 C :   -0.220914
  61 C :   -0.171743
  62 C :   -0.153439
  63 C :   -0.187803
  64 C :   -0.121941
  65 H :    0.112895
  66 H :    0.074620
  67 H :    0.064144
  68 H :    0.085684
  69 H :    0.088313
  70 H :    0.091915
  71 H :    0.096345
  72 H :    0.078570
  73 H :    0.078250
  74 H :    0.083125
  75 C :   -0.132311
  76 C :   -0.213437
  77 C :   -0.180947
  78 C :   -0.133824
  79 C :   -0.165297
  80 H :    0.104269
  81 H :    0.083960
  82 H :    0.103534
  83 H :    0.056391
  84 H :    0.079926
  85 H :    0.092974
  86 H :    0.078975
  87 H :    0.068906
  88 H :    0.077081
  89 H :    0.082253
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240382
   1 C :   -0.252387
   2 C :   -0.231220
   3 C :   -0.250741
   4 C :   -0.225678
   5 H :    0.122864
   6 H :    0.133249
   7 H :    0.121051
   8 H :    0.124172
   9 H :    0.117308
  10 H :    0.120890
  11 H :    0.127660
  12 H :    0.113999
  13 H :    0.117578
  14 H :    0.111877
  15 C :   -0.241049
  16 C :   -0.233811
  17 C :   -0.230494
  18 C :   -0.250025
  19 C :   -0.279917
  20 H :    0.131468
  21 H :    0.129535
  22 H :    0.127968
  23 H :    0.113373
  24 H :    0.112478
  25 H :    0.119163
  26 H :    0.125438
  27 H :    0.129356
  28 H :    0.121300
  29 H :    0.129872
  30 C :   -0.244221
  31 C :   -0.232829
  32 C :   -0.246012
  33 C :   -0.252572
  34 C :   -0.248606
  35 H :    0.132015
  36 H :    0.124649
  37 H :    0.122873
  38 H :    0.111903
  39 H :    0.112055
  40 H :    0.108715
  41 H :    0.125199
  42 H :    0.123575
  43 H :    0.129808
  44 H :    0.127073
  45 C :   -0.245854
  46 C :   -0.237953
  47 C :   -0.245759
  48 C :   -0.274981
  49 C :   -0.242842
  50 H :    0.119240
  51 H :    0.121996
  52 H :    0.134234
  53 H :    0.115363
  54 H :    0.127348
  55 H :    0.129900
  56 H :    0.127403
  57 H :    0.119128
  58 H :    0.121155
  59 H :    0.128544
  60 C :   -0.246161
  61 C :   -0.256835
  62 C :   -0.229881
  63 C :   -0.243549
  64 C :   -0.254323
  65 H :    0.124977
  66 H :    0.131684
  67 H :    0.124156
  68 H :    0.118302
  69 H :    0.122531
  70 H :    0.122012
  71 H :    0.125379
  72 H :    0.124280
  73 H :    0.124334
  74 H :    0.117570
  75 C :   -0.211387
  76 C :   -0.232252
  77 C :   -0.269948
  78 C :   -0.264307
  79 C :   -0.240411
  80 H :    0.115758
  81 H :    0.118986
  82 H :    0.104239
  83 H :    0.122293
  84 H :    0.126764
  85 H :    0.124702
  86 H :    0.126964
  87 H :    0.126546
  88 H :    0.127242
  89 H :    0.114889

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.779637  s :     2.779637
      pz      :     1.001259  p :     3.007600
      px      :     1.017244
      py      :     0.989097
      dz2     :     0.089451  d :     0.407993
      dxz     :     0.069152
      dyz     :     0.060024
      dx2y2   :     0.088034
      dxy     :     0.101333
      f0      :     0.006271  f :     0.045151
      f+1     :     0.003329
      f-1     :     0.004538
      f+2     :     0.007300
      f-2     :     0.007893
      f+3     :     0.008544
      f-3     :     0.007277
  1 C s       :     2.774592  s :     2.774592
      pz      :     1.002659  p :     2.998563
      px      :     1.007210
      py      :     0.988695
      dz2     :     0.065248  d :     0.432717
      dxz     :     0.104834
      dyz     :     0.066634
      dx2y2   :     0.108914
      dxy     :     0.087088
      f0      :     0.004597  f :     0.046515
      f+1     :     0.008998
      f-1     :     0.003602
      f+2     :     0.007227
      f-2     :     0.005690
      f+3     :     0.008159
      f-3     :     0.008243
  2 C s       :     2.776026  s :     2.776026
      pz      :     1.009537  p :     2.999253
      px      :     0.993583
      py      :     0.996133
      dz2     :     0.066802  d :     0.410649
      dxz     :     0.066143
      dyz     :     0.094048
      dx2y2   :     0.093380
      dxy     :     0.090276
      f0      :     0.004421  f :     0.045292
      f+1     :     0.004052
      f-1     :     0.008520
      f+2     :     0.005080
      f-2     :     0.006614
      f+3     :     0.006762
      f-3     :     0.009843
  3 C s       :     2.761226  s :     2.761226
      pz      :     0.998678  p :     3.005031
      px      :     1.005052
      py      :     1.001300
      dz2     :     0.095567  d :     0.435062
      dxz     :     0.069894
      dyz     :     0.060301
      dx2y2   :     0.102539
      dxy     :     0.106761
      f0      :     0.007276  f :     0.049422
      f+1     :     0.005469
      f-1     :     0.002472
      f+2     :     0.007673
      f-2     :     0.008878
      f+3     :     0.008628
      f-3     :     0.009027
  4 C s       :     2.771760  s :     2.771760
      pz      :     1.010837  p :     3.000688
      px      :     1.006552
      py      :     0.983299
      dz2     :     0.048833  d :     0.408635
      dxz     :     0.101759
      dyz     :     0.083281
      dx2y2   :     0.097491
      dxy     :     0.077271
      f0      :     0.004362  f :     0.044595
      f+1     :     0.008172
      f-1     :     0.005121
      f+2     :     0.006715
      f-2     :     0.004481
      f+3     :     0.007897
      f-3     :     0.007847
  5 H s       :     0.810429  s :     0.810429
      pz      :     0.037937  p :     0.066708
      px      :     0.014401
      py      :     0.014370
  6 H s       :     0.804965  s :     0.804965
      pz      :     0.016946  p :     0.061786
      px      :     0.024855
      py      :     0.019985
  7 H s       :     0.816318  s :     0.816318
      pz      :     0.018570  p :     0.062631
      px      :     0.012625
      py      :     0.031436
  8 H s       :     0.813530  s :     0.813530
      pz      :     0.029449  p :     0.062298
      px      :     0.018721
      py      :     0.014129
  9 H s       :     0.814562  s :     0.814562
      pz      :     0.031674  p :     0.068130
      px      :     0.015568
      py      :     0.020888
 10 H s       :     0.816252  s :     0.816252
      pz      :     0.017163  p :     0.062858
      px      :     0.030609
      py      :     0.015086
 11 H s       :     0.810791  s :     0.810791
      pz      :     0.034716  p :     0.061549
      px      :     0.013563
      py      :     0.013271
 12 H s       :     0.816001  s :     0.816001
      pz      :     0.020067  p :     0.069999
      px      :     0.019107
      py      :     0.030825
 13 H s       :     0.814557  s :     0.814557
      pz      :     0.027307  p :     0.067865
      px      :     0.025264
      py      :     0.015294
 14 H s       :     0.816926  s :     0.816926
      pz      :     0.023814  p :     0.071197
      px      :     0.017323
      py      :     0.030061
 15 C s       :     2.791655  s :     2.791655
      pz      :     1.006670  p :     2.991368
      px      :     0.984153
      py      :     1.000546
      dz2     :     0.091437  d :     0.412563
      dxz     :     0.095713
      dyz     :     0.045242
      dx2y2   :     0.100700
      dxy     :     0.079472
      f0      :     0.004189  f :     0.045462
      f+1     :     0.007611
      f-1     :     0.005867
      f+2     :     0.007068
      f-2     :     0.007983
      f+3     :     0.005535
      f-3     :     0.007209
 16 C s       :     2.775476  s :     2.775476
      pz      :     1.019750  p :     3.003744
      px      :     0.979942
      py      :     1.004052
      dz2     :     0.086717  d :     0.410202
      dxz     :     0.078175
      dyz     :     0.068982
      dx2y2   :     0.071653
      dxy     :     0.104675
      f0      :     0.004893  f :     0.044389
      f+1     :     0.006600
      f-1     :     0.006643
      f+2     :     0.006494
      f-2     :     0.006060
      f+3     :     0.008572
      f-3     :     0.005127
 17 C s       :     2.770453  s :     2.770453
      pz      :     1.009996  p :     3.007938
      px      :     0.988395
      py      :     1.009547
      dz2     :     0.079332  d :     0.406634
      dxz     :     0.094454
      dyz     :     0.073875
      dx2y2   :     0.076323
      dxy     :     0.082651
      f0      :     0.005929  f :     0.045469
      f+1     :     0.007533
      f-1     :     0.006029
      f+2     :     0.006344
      f-2     :     0.006076
      f+3     :     0.007765
      f-3     :     0.005794
 18 C s       :     2.772471  s :     2.772471
      pz      :     0.998135  p :     2.993664
      px      :     0.987727
      py      :     1.007801
      dz2     :     0.103823  d :     0.435795
      dxz     :     0.065443
      dyz     :     0.057185
      dx2y2   :     0.118819
      dxy     :     0.090525
      f0      :     0.007094  f :     0.048095
      f+1     :     0.004317
      f-1     :     0.003624
      f+2     :     0.009056
      f-2     :     0.007294
      f+3     :     0.007659
      f-3     :     0.009051
 19 C s       :     2.760080  s :     2.760080
      pz      :     1.005142  p :     2.997712
      px      :     0.979120
      py      :     1.013450
      dz2     :     0.079550  d :     0.469896
      dxz     :     0.097076
      dyz     :     0.106700
      dx2y2   :     0.093042
      dxy     :     0.093527
      f0      :     0.007303  f :     0.052230
      f+1     :     0.006355
      f-1     :     0.008345
      f+2     :     0.007352
      f-2     :     0.007084
      f+3     :     0.006410
      f-3     :     0.009382
 20 H s       :     0.810336  s :     0.810336
      pz      :     0.027556  p :     0.058196
      px      :     0.016211
      py      :     0.014428
 21 H s       :     0.811283  s :     0.811283
      pz      :     0.012945  p :     0.059183
      px      :     0.013083
      py      :     0.033155
 22 H s       :     0.813129  s :     0.813129
      pz      :     0.012894  p :     0.058903
      px      :     0.018861
      py      :     0.027148
 23 H s       :     0.813163  s :     0.813163
      pz      :     0.033787  p :     0.073464
      px      :     0.019443
      py      :     0.020234
 24 H s       :     0.816877  s :     0.816877
      pz      :     0.033052  p :     0.070645
      px      :     0.020909
      py      :     0.016684
 25 H s       :     0.812710  s :     0.812710
      pz      :     0.019005  p :     0.068127
      px      :     0.018498
      py      :     0.030624
 26 H s       :     0.811909  s :     0.811909
      pz      :     0.035997  p :     0.062652
      px      :     0.013807
      py      :     0.012848
 27 H s       :     0.810363  s :     0.810363
      pz      :     0.015668  p :     0.060281
      px      :     0.013648
      py      :     0.030964
 28 H s       :     0.812869  s :     0.812869
      pz      :     0.026463  p :     0.065831
      px      :     0.017251
      py      :     0.022117
 29 H s       :     0.813646  s :     0.813646
      pz      :     0.015812  p :     0.056482
      px      :     0.026651
      py      :     0.014019
 30 C s       :     2.787903  s :     2.787903
      pz      :     1.011984  p :     2.996120
      px      :     0.996879
      py      :     0.987257
      dz2     :     0.084294  d :     0.415504
      dxz     :     0.070221
      dyz     :     0.057591
      dx2y2   :     0.109571
      dxy     :     0.093827
      f0      :     0.006607  f :     0.044694
      f+1     :     0.004573
      f-1     :     0.002244
      f+2     :     0.007383
      f-2     :     0.006884
      f+3     :     0.009213
      f-3     :     0.007790
 31 C s       :     2.797225  s :     2.797225
      pz      :     1.020466  p :     3.004751
      px      :     0.992296
      py      :     0.991989
      dz2     :     0.044800  d :     0.389754
      dxz     :     0.103947
      dyz     :     0.065511
      dx2y2   :     0.081564
      dxy     :     0.093932
      f0      :     0.003095  f :     0.041099
      f+1     :     0.005418
      f-1     :     0.006641
      f+2     :     0.004074
      f-2     :     0.005414
      f+3     :     0.007813
      f-3     :     0.008643
 32 C s       :     2.784352  s :     2.784352
      pz      :     1.028234  p :     3.014280
      px      :     0.992432
      py      :     0.993614
      dz2     :     0.073554  d :     0.404627
      dxz     :     0.074108
      dyz     :     0.064965
      dx2y2   :     0.095035
      dxy     :     0.096965
      f0      :     0.006279  f :     0.042753
      f+1     :     0.004037
      f-1     :     0.002967
      f+2     :     0.007099
      f-2     :     0.005974
      f+3     :     0.007496
      f-3     :     0.008901
 33 C s       :     2.779867  s :     2.779867
      pz      :     1.024435  p :     3.010690
      px      :     0.995096
      py      :     0.991159
      dz2     :     0.049425  d :     0.417386
      dxz     :     0.071028
      dyz     :     0.096943
      dx2y2   :     0.105234
      dxy     :     0.094756
      f0      :     0.004548  f :     0.044629
      f+1     :     0.004888
      f-1     :     0.004802
      f+2     :     0.006781
      f-2     :     0.005078
      f+3     :     0.009000
      f-3     :     0.009532
 34 C s       :     2.773359  s :     2.773359
      pz      :     1.014702  p :     3.004338
      px      :     0.994538
      py      :     0.995098
      dz2     :     0.044801  d :     0.424716
      dxz     :     0.105395
      dyz     :     0.072806
      dx2y2   :     0.102746
      dxy     :     0.098968
      f0      :     0.003612  f :     0.046194
      f+1     :     0.006087
      f-1     :     0.005911
      f+2     :     0.005702
      f-2     :     0.005571
      f+3     :     0.011311
      f-3     :     0.008001
 35 H s       :     0.812937  s :     0.812937
      pz      :     0.016603  p :     0.055048
      px      :     0.011048
      py      :     0.027397
 36 H s       :     0.810933  s :     0.810933
      pz      :     0.036570  p :     0.064418
      px      :     0.013651
      py      :     0.014198
 37 H s       :     0.817425  s :     0.817425
      pz      :     0.024751  p :     0.059701
      px      :     0.021162
      py      :     0.013788
 38 H s       :     0.820161  s :     0.820161
      pz      :     0.029240  p :     0.067936
      px      :     0.021163
      py      :     0.017533
 39 H s       :     0.820697  s :     0.820697
      pz      :     0.021209  p :     0.067248
      px      :     0.017724
      py      :     0.028314
 40 H s       :     0.821713  s :     0.821713
      pz      :     0.036899  p :     0.069572
      px      :     0.016245
      py      :     0.016428
 41 H s       :     0.811967  s :     0.811967
      pz      :     0.021779  p :     0.062833
      px      :     0.015171
      py      :     0.025884
 42 H s       :     0.809784  s :     0.809784
      pz      :     0.032273  p :     0.066641
      px      :     0.017647
      py      :     0.016720
 43 H s       :     0.808802  s :     0.808802
      pz      :     0.026962  p :     0.061390
      px      :     0.021758
      py      :     0.012670
 44 H s       :     0.809572  s :     0.809572
      pz      :     0.026641  p :     0.063354
      px      :     0.018613
      py      :     0.018100
 45 C s       :     2.791588  s :     2.791588
      pz      :     0.987006  p :     2.998203
      px      :     1.010897
      py      :     1.000301
      dz2     :     0.081166  d :     0.411970
      dxz     :     0.080256
      dyz     :     0.096253
      dx2y2   :     0.084264
      dxy     :     0.070031
      f0      :     0.007833  f :     0.044093
      f+1     :     0.005590
      f-1     :     0.007460
      f+2     :     0.006081
      f-2     :     0.005168
      f+3     :     0.007379
      f-3     :     0.004582
 46 C s       :     2.791401  s :     2.791401
      pz      :     0.982550  p :     2.995757
      px      :     1.007450
      py      :     1.005758
      dz2     :     0.083184  d :     0.407633
      dxz     :     0.081059
      dyz     :     0.096780
      dx2y2   :     0.074937
      dxy     :     0.071674
      f0      :     0.008824  f :     0.043162
      f+1     :     0.004702
      f-1     :     0.007897
      f+2     :     0.006190
      f-2     :     0.004193
      f+3     :     0.006074
      f-3     :     0.005281
 47 C s       :     2.778755  s :     2.778755
      pz      :     0.983134  p :     3.000075
      px      :     1.010529
      py      :     1.006412
      dz2     :     0.104653  d :     0.420482
      dxz     :     0.075941
      dyz     :     0.089451
      dx2y2   :     0.087116
      dxy     :     0.063321
      f0      :     0.006726  f :     0.046446
      f+1     :     0.005800
      f-1     :     0.010707
      f+2     :     0.006819
      f-2     :     0.005230
      f+3     :     0.005909
      f-3     :     0.005255
 48 C s       :     2.771001  s :     2.771001
      pz      :     0.997202  p :     2.993823
      px      :     0.989724
      py      :     1.006897
      dz2     :     0.118725  d :     0.460515
      dxz     :     0.041799
      dyz     :     0.098578
      dx2y2   :     0.121181
      dxy     :     0.080232
      f0      :     0.004782  f :     0.049643
      f+1     :     0.005817
      f-1     :     0.010167
      f+2     :     0.005686
      f-2     :     0.008538
      f+3     :     0.007162
      f-3     :     0.007491
 49 C s       :     2.779168  s :     2.779168
      pz      :     0.990814  p :     2.997320
      px      :     1.010332
      py      :     0.996173
      dz2     :     0.110344  d :     0.421023
      dxz     :     0.069250
      dyz     :     0.092507
      dx2y2   :     0.056945
      dxy     :     0.091978
      f0      :     0.007453  f :     0.045331
      f+1     :     0.005184
      f-1     :     0.009724
      f+2     :     0.008972
      f-2     :     0.005047
      f+3     :     0.004172
      f-3     :     0.004780
 50 H s       :     0.818385  s :     0.818385
      pz      :     0.013981  p :     0.062374
      px      :     0.033944
      py      :     0.014449
 51 H s       :     0.818620  s :     0.818620
      pz      :     0.024290  p :     0.059384
      px      :     0.020836
      py      :     0.014258
 52 H s       :     0.809889  s :     0.809889
      pz      :     0.014244  p :     0.055876
      px      :     0.029404
      py      :     0.012228
 53 H s       :     0.817068  s :     0.817068
      pz      :     0.019779  p :     0.067569
      px      :     0.027848
      py      :     0.019941
 54 H s       :     0.809598  s :     0.809598
      pz      :     0.014726  p :     0.063054
      px      :     0.020152
      py      :     0.028176
 55 H s       :     0.805082  s :     0.805082
      pz      :     0.017530  p :     0.065018
      px      :     0.033094
      py      :     0.014394
 56 H s       :     0.821712  s :     0.821712
      pz      :     0.010013  p :     0.050884
      px      :     0.030648
      py      :     0.010223
 57 H s       :     0.810708  s :     0.810708
      pz      :     0.035836  p :     0.070164
      px      :     0.018289
      py      :     0.016038
 58 H s       :     0.815376  s :     0.815376
      pz      :     0.013025  p :     0.063469
      px      :     0.022624
      py      :     0.027819
 59 H s       :     0.809323  s :     0.809323
      pz      :     0.016005  p :     0.062133
      px      :     0.030692
      py      :     0.015437
 60 C s       :     2.790401  s :     2.790401
      pz      :     1.001464  p :     3.001026
      px      :     0.999157
      py      :     1.000405
      dz2     :     0.076164  d :     0.410065
      dxz     :     0.096775
      dyz     :     0.087434
      dx2y2   :     0.074495
      dxy     :     0.075197
      f0      :     0.009553  f :     0.044669
      f+1     :     0.006150
      f-1     :     0.005629
      f+2     :     0.004533
      f-2     :     0.007525
      f+3     :     0.006348
      f-3     :     0.004930
 61 C s       :     2.777662  s :     2.777662
      pz      :     1.001486  p :     3.007374
      px      :     1.001020
      py      :     1.004869
      dz2     :     0.103315  d :     0.424926
      dxz     :     0.072936
      dyz     :     0.102233
      dx2y2   :     0.102436
      dxy     :     0.044006
      f0      :     0.007725  f :     0.046873
      f+1     :     0.009093
      f-1     :     0.007331
      f+2     :     0.006310
      f-2     :     0.006629
      f+3     :     0.003748
      f-3     :     0.006037
 62 C s       :     2.787623  s :     2.787623
      pz      :     0.998081  p :     2.998593
      px      :     0.995556
      py      :     1.004956
      dz2     :     0.074724  d :     0.400094
      dxz     :     0.083626
      dyz     :     0.080749
      dx2y2   :     0.060200
      dxy     :     0.100795
      f0      :     0.004499  f :     0.043572
      f+1     :     0.007067
      f-1     :     0.007424
      f+2     :     0.006193
      f-2     :     0.006098
      f+3     :     0.005504
      f-3     :     0.006788
 63 C s       :     2.785039  s :     2.785039
      pz      :     1.006776  p :     3.000382
      px      :     0.994801
      py      :     0.998805
      dz2     :     0.096117  d :     0.412400
      dxz     :     0.097990
      dyz     :     0.075689
      dx2y2   :     0.102286
      dxy     :     0.040316
      f0      :     0.009309  f :     0.045729
      f+1     :     0.005592
      f-1     :     0.007606
      f+2     :     0.005675
      f-2     :     0.008932
      f+3     :     0.003687
      f-3     :     0.004928
 64 C s       :     2.769270  s :     2.769270
      pz      :     1.003442  p :     3.003346
      px      :     0.996372
      py      :     1.003531
      dz2     :     0.094939  d :     0.433683
      dxz     :     0.066180
      dyz     :     0.108599
      dx2y2   :     0.072506
      dxy     :     0.091459
      f0      :     0.007366  f :     0.048024
      f+1     :     0.008754
      f-1     :     0.006657
      f+2     :     0.007059
      f-2     :     0.006397
      f+3     :     0.004706
      f-3     :     0.007084
 65 H s       :     0.813883  s :     0.813883
      pz      :     0.016208  p :     0.061140
      px      :     0.012597
      py      :     0.032335
 66 H s       :     0.807847  s :     0.807847
      pz      :     0.017723  p :     0.060469
      px      :     0.024025
      py      :     0.018722
 67 H s       :     0.810829  s :     0.810829
      pz      :     0.014119  p :     0.065015
      px      :     0.034526
      py      :     0.016371
 68 H s       :     0.817470  s :     0.817470
      pz      :     0.017536  p :     0.064228
      px      :     0.013787
      py      :     0.032905
 69 H s       :     0.813151  s :     0.813151
      pz      :     0.014748  p :     0.064317
      px      :     0.026226
      py      :     0.023343
 70 H s       :     0.813067  s :     0.813067
      pz      :     0.029068  p :     0.064921
      px      :     0.017312
      py      :     0.018541
 71 H s       :     0.815829  s :     0.815829
      pz      :     0.012582  p :     0.058792
      px      :     0.011745
      py      :     0.034464
 72 H s       :     0.810726  s :     0.810726
      pz      :     0.017611  p :     0.064995
      px      :     0.032445
      py      :     0.014939
 73 H s       :     0.812028  s :     0.812028
      pz      :     0.026281  p :     0.063638
      px      :     0.013903
      py      :     0.023455
 74 H s       :     0.813976  s :     0.813976
      pz      :     0.015463  p :     0.068454
      px      :     0.032697
      py      :     0.020294
 75 C s       :     2.781061  s :     2.781061
      pz      :     0.993320  p :     3.006144
      px      :     1.009003
      py      :     1.003821
      dz2     :     0.077864  d :     0.381999
      dxz     :     0.058865
      dyz     :     0.087523
      dx2y2   :     0.063278
      dxy     :     0.094468
      f0      :     0.004560  f :     0.042183
      f+1     :     0.006117
      f-1     :     0.007160
      f+2     :     0.008407
      f-2     :     0.004264
      f+3     :     0.007266
      f-3     :     0.004410
 76 C s       :     2.765072  s :     2.765072
      pz      :     0.990665  p :     3.010889
      px      :     1.007821
      py      :     1.012403
      dz2     :     0.096075  d :     0.411286
      dxz     :     0.088894
      dyz     :     0.084611
      dx2y2   :     0.100246
      dxy     :     0.041460
      f0      :     0.009410  f :     0.045004
      f+1     :     0.005558
      f-1     :     0.006082
      f+2     :     0.006425
      f-2     :     0.008494
      f+3     :     0.003460
      f-3     :     0.005574
 77 C s       :     2.751125  s :     2.751125
      pz      :     0.991693  p :     3.005259
      px      :     1.005774
      py      :     1.007792
      dz2     :     0.091594  d :     0.459327
      dxz     :     0.106379
      dyz     :     0.079086
      dx2y2   :     0.083880
      dxy     :     0.098388
      f0      :     0.006612  f :     0.054237
      f+1     :     0.009440
      f-1     :     0.008189
      f+2     :     0.005982
      f-2     :     0.008342
      f+3     :     0.009791
      f-3     :     0.005882
 78 C s       :     2.752474  s :     2.752474
      pz      :     0.993854  p :     2.989300
      px      :     0.995868
      py      :     0.999578
      dz2     :     0.106212  d :     0.468224
      dxz     :     0.084625
      dyz     :     0.112999
      dx2y2   :     0.103433
      dxy     :     0.060956
      f0      :     0.008451  f :     0.054310
      f+1     :     0.011250
      f-1     :     0.008544
      f+2     :     0.006293
      f-2     :     0.006819
      f+3     :     0.005507
      f-3     :     0.007445
 79 C s       :     2.764741  s :     2.764741
      pz      :     1.003956  p :     2.997375
      px      :     0.988595
      py      :     1.004824
      dz2     :     0.100186  d :     0.430334
      dxz     :     0.103713
      dyz     :     0.073276
      dx2y2   :     0.074144
      dxy     :     0.079014
      f0      :     0.008569  f :     0.047962
      f+1     :     0.009200
      f-1     :     0.009342
      f+2     :     0.003282
      f-2     :     0.006658
      f+3     :     0.004807
      f-3     :     0.006103
 80 H s       :     0.814458  s :     0.814458
      pz      :     0.014647  p :     0.069784
      px      :     0.025481
      py      :     0.029656
 81 H s       :     0.813101  s :     0.813101
      pz      :     0.029731  p :     0.067912
      px      :     0.015124
      py      :     0.023057
 82 H s       :     0.819037  s :     0.819037
      pz      :     0.017589  p :     0.076725
      px      :     0.019788
      py      :     0.039349
 83 H s       :     0.811356  s :     0.811356
      pz      :     0.018999  p :     0.066351
      px      :     0.031877
      py      :     0.015475
 84 H s       :     0.810034  s :     0.810034
      pz      :     0.014194  p :     0.063202
      px      :     0.020150
      py      :     0.028858
 85 H s       :     0.809951  s :     0.809951
      pz      :     0.028193  p :     0.065346
      px      :     0.019608
      py      :     0.017546
 86 H s       :     0.808618  s :     0.808618
      pz      :     0.015060  p :     0.064418
      px      :     0.033641
      py      :     0.015717
 87 H s       :     0.811332  s :     0.811332
      pz      :     0.017981  p :     0.062122
      px      :     0.015244
      py      :     0.028897
 88 H s       :     0.810166  s :     0.810166
      pz      :     0.017742  p :     0.062592
      px      :     0.023428
      py      :     0.021422
 89 H s       :     0.812865  s :     0.812865
      pz      :     0.017881  p :     0.072246
      px      :     0.016499
      py      :     0.037865


                      *****************************
                      * 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      6.0871     6.0000    -0.0871     3.9702     3.6446     0.3257
  1 C      6.1580     6.0000    -0.1580     4.0146     3.6868     0.3278
  2 C      6.1877     6.0000    -0.1877     4.0391     3.7165     0.3226
  3 C      6.1060     6.0000    -0.1060     3.9668     3.6527     0.3141
  4 C      6.2206     6.0000    -0.2206     4.0451     3.7218     0.3234
  5 H      0.9726     1.0000     0.0274     1.0120     0.9560     0.0559
  6 H      0.9298     1.0000     0.0702     1.0022     0.9486     0.0536
  7 H      0.9182     1.0000     0.0818     0.9861     0.9320     0.0541
  8 H      0.9324     1.0000     0.0676     0.9911     0.9357     0.0554
  9 H      0.9152     1.0000     0.0848     0.9881     0.9377     0.0504
 10 H      0.9117     1.0000     0.0883     0.9884     0.9357     0.0528
 11 H      0.9136     1.0000     0.0864     0.9829     0.9310     0.0520
 12 H      0.9376     1.0000     0.0624     0.9942     0.9420     0.0522
 13 H      0.9125     1.0000     0.0875     0.9815     0.9305     0.0511
 14 H      0.9075     1.0000     0.0925     0.9831     0.9334     0.0497
 15 C      6.1951     6.0000    -0.1951     4.0187     3.6916     0.3272
 16 C      6.1600     6.0000    -0.1600     4.0269     3.7073     0.3196
 17 C      6.1680     6.0000    -0.1680     3.9966     3.6754     0.3211
 18 C      6.1611     6.0000    -0.1611     3.9942     3.6718     0.3224
 19 C      6.1498     6.0000    -0.1498     3.9718     3.6549     0.3170
 20 H      0.9175     1.0000     0.0825     0.9847     0.9294     0.0553
 21 H      0.9026     1.0000     0.0974     0.9845     0.9308     0.0537
 22 H      0.9083     1.0000     0.0917     0.9856     0.9320     0.0537
 23 H      0.9080     1.0000     0.0920     0.9892     0.9405     0.0486
 24 H      0.9208     1.0000     0.0792     0.9921     0.9421     0.0499
 25 H      0.9189     1.0000     0.0811     0.9860     0.9347     0.0513
 26 H      0.9133     1.0000     0.0867     0.9878     0.9349     0.0529
 27 H      0.9455     1.0000     0.0545     1.0027     0.9460     0.0567
 28 H      0.9165     1.0000     0.0835     0.9821     0.9306     0.0515
 29 H      0.9178     1.0000     0.0822     0.9812     0.9261     0.0550
 30 C      6.1566     6.0000    -0.1566     4.0184     3.6966     0.3218
 31 C      6.1855     6.0000    -0.1855     3.9948     3.6643     0.3306
 32 C      6.1918     6.0000    -0.1918     3.9394     3.6098     0.3297
 33 C      6.2180     6.0000    -0.2180     3.9900     3.6635     0.3265
 34 C      6.1423     6.0000    -0.1423     4.0134     3.6982     0.3152
 35 H      0.9147     1.0000     0.0853     0.9861     0.9306     0.0555
 36 H      0.9028     1.0000     0.0972     0.9833     0.9319     0.0513
 37 H      0.9138     1.0000     0.0862     0.9861     0.9319     0.0542
 38 H      0.9058     1.0000     0.0942     0.9852     0.9339     0.0512
 39 H      0.9161     1.0000     0.0839     0.9824     0.9304     0.0520
 40 H      0.9249     1.0000     0.0751     0.9890     0.9358     0.0532
 41 H      0.9045     1.0000     0.0955     0.9812     0.9277     0.0534
 42 H      0.9076     1.0000     0.0924     0.9823     0.9293     0.0530
 43 H      0.9116     1.0000     0.0884     0.9896     0.9369     0.0527
 44 H      0.9003     1.0000     0.0997     0.9820     0.9309     0.0511
 45 C      6.2014     6.0000    -0.2014     4.0001     3.6726     0.3275
 46 C      6.1680     6.0000    -0.1680     4.0159     3.6901     0.3259
 47 C      6.1426     6.0000    -0.1426     4.0147     3.6923     0.3224
 48 C      6.1788     6.0000    -0.1788     4.0156     3.6868     0.3288
 49 C      6.1762     6.0000    -0.1762     4.0200     3.6972     0.3229
 50 H      0.9189     1.0000     0.0811     0.9839     0.9308     0.0531
 51 H      0.9102     1.0000     0.0898     0.9839     0.9305     0.0534
 52 H      0.9129     1.0000     0.0871     0.9860     0.9308     0.0553
 53 H      0.9047     1.0000     0.0953     0.9862     0.9362     0.0500
 54 H      0.9012     1.0000     0.0988     0.9879     0.9370     0.0509
 55 H      0.9240     1.0000     0.0760     0.9849     0.9308     0.0541
 56 H      0.9229     1.0000     0.0771     0.9841     0.9270     0.0571
 57 H      0.9071     1.0000     0.0929     0.9852     0.9357     0.0495
 58 H      0.8946     1.0000     0.1054     0.9834     0.9326     0.0508
 59 H      0.9268     1.0000     0.0732     0.9874     0.9329     0.0545
 60 C      6.2209     6.0000    -0.2209     4.0174     3.6857     0.3317
 61 C      6.1717     6.0000    -0.1717     3.9706     3.6465     0.3241
 62 C      6.1534     6.0000    -0.1534     4.0158     3.6931     0.3227
 63 C      6.1878     6.0000    -0.1878     4.0214     3.6979     0.3235
 64 C      6.1219     6.0000    -0.1219     3.9776     3.6626     0.3151
 65 H      0.8871     1.0000     0.1129     0.9805     0.9289     0.0516
 66 H      0.9254     1.0000     0.0746     0.9832     0.9284     0.0549
 67 H      0.9359     1.0000     0.0641     0.9923     0.9388     0.0535
 68 H      0.9143     1.0000     0.0857     0.9860     0.9331     0.0529
 69 H      0.9117     1.0000     0.0883     0.9876     0.9358     0.0517
 70 H      0.9081     1.0000     0.0919     0.9869     0.9357     0.0513
 71 H      0.9037     1.0000     0.0963     0.9829     0.9299     0.0530
 72 H      0.9214     1.0000     0.0786     0.9900     0.9376     0.0524
 73 H      0.9217     1.0000     0.0783     0.9870     0.9348     0.0522
 74 H      0.9169     1.0000     0.0831     0.9874     0.9372     0.0502
 75 C      6.1323     6.0000    -0.1323     4.0071     3.6858     0.3213
 76 C      6.2134     6.0000    -0.2134     3.9971     3.6689     0.3282
 77 C      6.1809     6.0000    -0.1809     3.9786     3.6602     0.3184
 78 C      6.1338     6.0000    -0.1338     3.9939     3.6809     0.3130
 79 C      6.1653     6.0000    -0.1653     4.0214     3.7055     0.3159
 80 H      0.8957     1.0000     0.1043     0.9818     0.9322     0.0496
 81 H      0.9160     1.0000     0.0840     0.9941     0.9440     0.0501
 82 H      0.8965     1.0000     0.1035     0.9781     0.9312     0.0470
 83 H      0.9436     1.0000     0.0564     0.9868     0.9292     0.0577
 84 H      0.9201     1.0000     0.0799     0.9824     0.9304     0.0520
 85 H      0.9070     1.0000     0.0930     0.9805     0.9306     0.0500
 86 H      0.9210     1.0000     0.0790     0.9877     0.9366     0.0510
 87 H      0.9311     1.0000     0.0689     0.9864     0.9332     0.0532
 88 H      0.9229     1.0000     0.0771     0.9854     0.9329     0.0525
 89 H      0.9177     1.0000     0.0823     0.9959     0.9468     0.0492

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8929 B(  0-C ,  4-C ) :   0.9095 B(  0-C ,  5-H ) :   0.9482 
B(  0-C ,  6-H ) :   0.9512 B(  1-C ,  2-C ) :   0.9163 B(  1-C ,  7-H ) :   0.9563 
B(  1-C ,  8-H ) :   0.9515 B(  2-C ,  3-C ) :   0.9067 B(  2-C ,  9-H ) :   0.9563 
B(  2-C , 10-H ) :   0.9494 B(  3-C ,  4-C ) :   0.9035 B(  3-C , 11-H ) :   0.9496 
B(  3-C , 12-H ) :   0.9534 B(  4-C , 13-H ) :   0.9572 B(  4-C , 14-H ) :   0.9545 
B( 15-C , 16-C ) :   0.9205 B( 15-C , 19-C ) :   0.8956 B( 15-C , 20-H ) :   0.9535 
B( 15-C , 21-H ) :   0.9445 B( 16-C , 17-C ) :   0.9059 B( 16-C , 22-H ) :   0.9441 
B( 16-C , 23-H ) :   0.9601 B( 17-C , 18-C ) :   0.8996 B( 17-C , 24-H ) :   0.9501 
B( 17-C , 25-H ) :   0.9528 B( 18-C , 19-C ) :   0.9055 B( 18-C , 26-H ) :   0.9524 
B( 18-C , 27-H ) :   0.9518 B( 19-C , 28-H ) :   0.9539 B( 19-C , 29-H ) :   0.9503 
B( 30-C , 31-C ) :   0.9123 B( 30-C , 34-C ) :   0.9232 B( 30-C , 35-H ) :   0.9461 
B( 30-C , 36-H ) :   0.9503 B( 31-C , 32-C ) :   0.8827 B( 31-C , 37-H ) :   0.9484 
B( 31-C , 38-H ) :   0.9506 B( 32-C , 33-C ) :   0.8830 B( 32-C , 39-H ) :   0.9505 
B( 32-C , 40-H ) :   0.9571 B( 33-C , 34-C ) :   0.9048 B( 33-C , 41-H ) :   0.9515 
B( 33-C , 42-H ) :   0.9567 B( 34-C , 43-H ) :   0.9503 B( 34-C , 44-H ) :   0.9482 
B( 45-C , 46-C ) :   0.9091 B( 45-C , 49-C ) :   0.9033 B( 45-C , 50-H ) :   0.9498 
B( 45-C , 51-H ) :   0.9459 B( 46-C , 47-C ) :   0.9158 B( 46-C , 52-H ) :   0.9411 
B( 46-C , 53-H ) :   0.9484 B( 47-C , 48-C ) :   0.9088 B( 47-C , 54-H ) :   0.9372 
B( 47-C , 55-H ) :   0.9478 B( 48-C , 49-C ) :   0.9193 B( 48-C , 56-H ) :   0.9234 
B( 48-C , 57-H ) :   0.9687 B( 49-C , 58-H ) :   0.9410 B( 49-C , 59-H ) :   0.9531 
B( 60-C , 61-C ) :   0.9062 B( 60-C , 64-C ) :   0.9009 B( 60-C , 65-H ) :   0.9372 
B( 60-C , 66-H ) :   0.9542 B( 61-C , 62-C ) :   0.8953 B( 61-C , 67-H ) :   0.9544 
B( 61-C , 68-H ) :   0.9387 B( 62-C , 63-C ) :   0.9203 B( 62-C , 69-H ) :   0.9530 
B( 62-C , 70-H ) :   0.9510 B( 63-C , 64-C ) :   0.9061 B( 63-C , 71-H ) :   0.9425 
B( 63-C , 72-H ) :   0.9569 B( 64-C , 73-H ) :   0.9525 B( 64-C , 74-H ) :   0.9553 
B( 75-C , 76-C ) :   0.8954 B( 75-C , 79-C ) :   0.9221 B( 75-C , 80-H ) :   0.9429 
B( 75-C , 81-H ) :   0.9538 B( 76-C , 77-C ) :   0.9000 B( 76-C , 82-H ) :   0.9533 
B( 76-C , 83-H ) :   0.9539 B( 77-C , 78-C ) :   0.9053 B( 77-C , 84-H ) :   0.9468 
B( 77-C , 85-H ) :   0.9506 B( 78-C , 79-C ) :   0.9115 B( 78-C , 86-H ) :   0.9521 
B( 78-C , 87-H ) :   0.9613 B( 79-C , 88-H ) :   0.9514 B( 79-C , 89-H ) :   0.9567 



                *******************************************
                * 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 :   -0.150843
   1 C :   -0.217486
   2 C :   -0.231261
   3 C :   -0.165624
   4 C :   -0.261117
   5 H :    0.051618
   6 H :    0.107776
   7 H :    0.106143
   8 H :    0.099024
   9 H :    0.109345
  10 H :    0.113591
  11 H :    0.109369
  12 H :    0.089398
  13 H :    0.112805
  14 H :    0.116941
  15 C :   -0.231687
  16 C :   -0.213812
  17 C :   -0.223562
  18 C :   -0.212342
  19 C :   -0.207337
  20 H :    0.105300
  21 H :    0.118881
  22 H :    0.115583
  23 H :    0.116457
  24 H :    0.104533
  25 H :    0.108956
  26 H :    0.110976
  27 H :    0.087105
  28 H :    0.109538
  29 H :    0.109454
  30 C :   -0.204334
  31 C :   -0.233667
  32 C :   -0.252046
  33 C :   -0.255781
  34 C :   -0.199849
  35 H :    0.109171
  36 H :    0.118053
  37 H :    0.111223
  38 H :    0.118776
  39 H :    0.112333
  40 H :    0.105442
  41 H :    0.119451
  42 H :    0.118395
  43 H :    0.112762
  44 H :    0.121878
  45 C :   -0.243588
  46 C :   -0.206115
  47 C :   -0.194097
  48 C :   -0.237716
  49 C :   -0.220667
  50 H :    0.104309
  51 H :    0.112457
  52 H :    0.106752
  53 H :    0.115675
  54 H :    0.120205
  55 H :    0.103412
  56 H :    0.098928
  57 H :    0.126093
  58 H :    0.124906
  59 H :    0.101225
  60 C :   -0.260510
  61 C :   -0.230820
  62 C :   -0.201184
  63 C :   -0.233528
  64 C :   -0.182344
  65 H :    0.134185
  66 H :    0.100719
  67 H :    0.093750
  68 H :    0.112222
  69 H :    0.111561
  70 H :    0.115684
  71 H :    0.118553
  72 H :    0.105272
  73 H :    0.105226
  74 H :    0.108153
  75 C :   -0.186965
  76 C :   -0.264018
  77 C :   -0.232600
  78 C :   -0.180697
  79 C :   -0.213316
  80 H :    0.125734
  81 H :    0.107343
  82 H :    0.128385
  83 H :    0.085954
  84 H :    0.104621
  85 H :    0.120117
  86 H :    0.104216
  87 H :    0.093931
  88 H :    0.101800
  89 H :    0.107242
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259934
   1 C :   -0.272807
   2 C :   -0.250634
   3 C :   -0.269777
   4 C :   -0.244738
   5 H :    0.131851
   6 H :    0.143340
   7 H :    0.131001
   8 H :    0.134927
   9 H :    0.126463
  10 H :    0.130885
  11 H :    0.138559
  12 H :    0.122464
  13 H :    0.126991
  14 H :    0.120923
  15 C :   -0.260834
  16 C :   -0.253612
  17 C :   -0.249518
  18 C :   -0.270403
  19 C :   -0.300509
  20 H :    0.142142
  21 H :    0.139899
  22 H :    0.139456
  23 H :    0.121616
  24 H :    0.120593
  25 H :    0.128460
  26 H :    0.135704
  27 H :    0.139397
  28 H :    0.130811
  29 H :    0.141896
  30 C :   -0.264292
  31 C :   -0.252295
  32 C :   -0.265632
  33 C :   -0.272149
  34 C :   -0.269099
  35 H :    0.143874
  36 H :    0.133825
  37 H :    0.133989
  38 H :    0.120639
  39 H :    0.121746
  40 H :    0.117561
  41 H :    0.135344
  42 H :    0.133438
  43 H :    0.140368
  44 H :    0.136542
  45 C :   -0.266114
  46 C :   -0.257540
  47 C :   -0.265367
  48 C :   -0.296259
  49 C :   -0.263266
  50 H :    0.129157
  51 H :    0.132501
  52 H :    0.145285
  53 H :    0.124311
  54 H :    0.136915
  55 H :    0.138894
  56 H :    0.140316
  57 H :    0.127630
  58 H :    0.130815
  59 H :    0.139026
  60 C :   -0.265871
  61 C :   -0.276546
  62 C :   -0.249130
  63 C :   -0.263133
  64 C :   -0.273873
  65 H :    0.134873
  66 H :    0.142279
  67 H :    0.133913
  68 H :    0.127742
  69 H :    0.132275
  70 H :    0.131780
  71 H :    0.136014
  72 H :    0.134300
  73 H :    0.134604
  74 H :    0.126635
  75 C :   -0.229946
  76 C :   -0.251185
  77 C :   -0.289880
  78 C :   -0.283562
  79 C :   -0.258946
  80 H :    0.123638
  81 H :    0.128566
  82 H :    0.112214
  83 H :    0.132684
  84 H :    0.137143
  85 H :    0.133780
  86 H :    0.137029
  87 H :    0.136564
  88 H :    0.137550
  89 H :    0.123712

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.786397  s :     2.786397
      pz      :     1.011556  p :     3.030895
      px      :     1.024033
      py      :     0.995305
      dz2     :     0.085330  d :     0.397727
      dxz     :     0.068823
      dyz     :     0.058358
      dx2y2   :     0.086494
      dxy     :     0.098722
      f0      :     0.006048  f :     0.044915
      f+1     :     0.003306
      f-1     :     0.004592
      f+2     :     0.007305
      f-2     :     0.007857
      f+3     :     0.008686
      f-3     :     0.007121
  1 C s       :     2.780860  s :     2.780860
      pz      :     1.015077  p :     3.023071
      px      :     1.009556
      py      :     0.998438
      dz2     :     0.063670  d :     0.422701
      dxz     :     0.102392
      dyz     :     0.063990
      dx2y2   :     0.106565
      dxy     :     0.086084
      f0      :     0.004573  f :     0.046175
      f+1     :     0.008798
      f-1     :     0.003640
      f+2     :     0.007147
      f-2     :     0.005664
      f+3     :     0.008211
      f-3     :     0.008141
  2 C s       :     2.782197  s :     2.782197
      pz      :     1.020913  p :     3.022706
      px      :     1.002143
      py      :     0.999650
      dz2     :     0.065478  d :     0.400700
      dxz     :     0.063814
      dyz     :     0.091345
      dx2y2   :     0.092694
      dxy     :     0.087369
      f0      :     0.004398  f :     0.045030
      f+1     :     0.004072
      f-1     :     0.008343
      f+2     :     0.005060
      f-2     :     0.006574
      f+3     :     0.006688
      f-3     :     0.009894
  3 C s       :     2.766763  s :     2.766763
      pz      :     1.011916  p :     3.028950
      px      :     1.008658
      py      :     1.008376
      dz2     :     0.090834  d :     0.424923
      dxz     :     0.069450
      dyz     :     0.059131
      dx2y2   :     0.101083
      dxy     :     0.104426
      f0      :     0.006987  f :     0.049142
      f+1     :     0.005552
      f-1     :     0.002476
      f+2     :     0.007612
      f-2     :     0.008875
      f+3     :     0.008472
      f-3     :     0.009168
  4 C s       :     2.777745  s :     2.777745
      pz      :     1.021283  p :     3.023567
      px      :     1.012588
      py      :     0.989696
      dz2     :     0.049443  d :     0.399120
      dxz     :     0.098068
      dyz     :     0.079273
      dx2y2   :     0.094180
      dxy     :     0.078154
      f0      :     0.004331  f :     0.044306
      f+1     :     0.008111
      f-1     :     0.005121
      f+2     :     0.006450
      f-2     :     0.004526
      f+3     :     0.007899
      f-3     :     0.007868
  5 H s       :     0.800255  s :     0.800255
      pz      :     0.037748  p :     0.067894
      px      :     0.015111
      py      :     0.015036
  6 H s       :     0.793698  s :     0.793698
      pz      :     0.017392  p :     0.062962
      px      :     0.025140
      py      :     0.020430
  7 H s       :     0.805049  s :     0.805049
      pz      :     0.019061  p :     0.063950
      px      :     0.013297
      py      :     0.031592
  8 H s       :     0.801454  s :     0.801454
      pz      :     0.029738  p :     0.063619
      px      :     0.019150
      py      :     0.014731
  9 H s       :     0.804090  s :     0.804090
      pz      :     0.031840  p :     0.069447
      px      :     0.016276
      py      :     0.021331
 10 H s       :     0.805003  s :     0.805003
      pz      :     0.017698  p :     0.064112
      px      :     0.030813
      py      :     0.015601
 11 H s       :     0.798514  s :     0.798514
      pz      :     0.034808  p :     0.062927
      px      :     0.014199
      py      :     0.013921
 12 H s       :     0.806126  s :     0.806126
      pz      :     0.020640  p :     0.071410
      px      :     0.019708
      py      :     0.031062
 13 H s       :     0.803754  s :     0.803754
      pz      :     0.027596  p :     0.069255
      px      :     0.025712
      py      :     0.015947
 14 H s       :     0.806471  s :     0.806471
      pz      :     0.024268  p :     0.072606
      px      :     0.017995
      py      :     0.030343
 15 C s       :     2.797759  s :     2.797759
      pz      :     1.018071  p :     3.014985
      px      :     0.984777
      py      :     1.012137
      dz2     :     0.088887  d :     0.402819
      dxz     :     0.094106
      dyz     :     0.043376
      dx2y2   :     0.097463
      dxy     :     0.078987
      f0      :     0.004238  f :     0.045271
      f+1     :     0.007469
      f-1     :     0.005815
      f+2     :     0.007141
      f-2     :     0.007922
      f+3     :     0.005551
      f-3     :     0.007135
 16 C s       :     2.781194  s :     2.781194
      pz      :     1.027431  p :     3.028547
      px      :     0.988228
      py      :     1.012889
      dz2     :     0.084560  d :     0.399769
      dxz     :     0.077894
      dyz     :     0.065235
      dx2y2   :     0.070517
      dxy     :     0.101563
      f0      :     0.004915  f :     0.044102
      f+1     :     0.006515
      f-1     :     0.006498
      f+2     :     0.006505
      f-2     :     0.006035
      f+3     :     0.008515
      f-3     :     0.005119
 17 C s       :     2.776590  s :     2.776590
      pz      :     1.018429  p :     3.031141
      px      :     0.993473
      py      :     1.019238
      dz2     :     0.078466  d :     0.396570
      dxz     :     0.093383
      dyz     :     0.069163
      dx2y2   :     0.073731
      dxy     :     0.081827
      f0      :     0.005903  f :     0.045217
      f+1     :     0.007449
      f-1     :     0.005988
      f+2     :     0.006273
      f-2     :     0.006056
      f+3     :     0.007734
      f-3     :     0.005813
 18 C s       :     2.778606  s :     2.778606
      pz      :     1.010663  p :     3.017568
      px      :     0.989577
      py      :     1.017327
      dz2     :     0.098693  d :     0.426391
      dxz     :     0.066235
      dyz     :     0.055425
      dx2y2   :     0.116722
      dxy     :     0.089316
      f0      :     0.006771  f :     0.047838
      f+1     :     0.004384
      f-1     :     0.003657
      f+2     :     0.009031
      f-2     :     0.007294
      f+3     :     0.007563
      f-3     :     0.009138
 19 C s       :     2.765532  s :     2.765532
      pz      :     1.013701  p :     3.022969
      px      :     0.987930
      py      :     1.021338
      dz2     :     0.080053  d :     0.460075
      dxz     :     0.094078
      dyz     :     0.102791
      dx2y2   :     0.092401
      dxy     :     0.090752
      f0      :     0.007218  f :     0.051933
      f+1     :     0.006420
      f-1     :     0.008306
      f+2     :     0.007370
      f-2     :     0.006868
      f+3     :     0.006394
      f-3     :     0.009357
 20 H s       :     0.798621  s :     0.798621
      pz      :     0.027824  p :     0.059237
      px      :     0.016536
      py      :     0.014877
 21 H s       :     0.799925  s :     0.799925
      pz      :     0.013466  p :     0.060175
      px      :     0.013550
      py      :     0.033160
 22 H s       :     0.800447  s :     0.800447
      pz      :     0.013451  p :     0.060097
      px      :     0.019297
      py      :     0.027349
 23 H s       :     0.803642  s :     0.803642
      pz      :     0.033871  p :     0.074742
      px      :     0.020081
      py      :     0.020790
 24 H s       :     0.807463  s :     0.807463
      pz      :     0.033083  p :     0.071945
      px      :     0.021460
      py      :     0.017401
 25 H s       :     0.802068  s :     0.802068
      pz      :     0.019495  p :     0.069472
      px      :     0.019157
      py      :     0.030820
 26 H s       :     0.800413  s :     0.800413
      pz      :     0.035978  p :     0.063884
      px      :     0.014353
      py      :     0.013553
 27 H s       :     0.799088  s :     0.799088
      pz      :     0.016196  p :     0.061515
      px      :     0.014228
      py      :     0.031091
 28 H s       :     0.801976  s :     0.801976
      pz      :     0.026826  p :     0.067213
      px      :     0.017779
      py      :     0.022607
 29 H s       :     0.800264  s :     0.800264
      pz      :     0.016290  p :     0.057839
      px      :     0.026917
      py      :     0.014633
 30 C s       :     2.793838  s :     2.793838
      pz      :     1.025033  p :     3.020989
      px      :     0.998093
      py      :     0.997864
      dz2     :     0.079925  d :     0.405021
      dxz     :     0.070912
      dyz     :     0.055122
      dx2y2   :     0.107409
      dxy     :     0.091654
      f0      :     0.006381  f :     0.044444
      f+1     :     0.004610
      f-1     :     0.002243
      f+2     :     0.007258
      f-2     :     0.006971
      f+3     :     0.009335
      f-3     :     0.007646
 31 C s       :     2.803564  s :     2.803564
      pz      :     1.034213  p :     3.028570
      px      :     0.999396
      py      :     0.994961
      dz2     :     0.043303  d :     0.379334
      dxz     :     0.099360
      dyz     :     0.064419
      dx2y2   :     0.081299
      dxy     :     0.090953
      f0      :     0.003121  f :     0.040827
      f+1     :     0.005228
      f-1     :     0.006597
      f+2     :     0.004050
      f-2     :     0.005329
      f+3     :     0.007846
      f-3     :     0.008656
 32 C s       :     2.790697  s :     2.790697
      pz      :     1.042241  p :     3.037966
      px      :     0.994851
      py      :     1.000874
      dz2     :     0.069351  d :     0.394547
      dxz     :     0.074332
      dyz     :     0.062752
      dx2y2   :     0.092690
      dxy     :     0.095423
      f0      :     0.006098  f :     0.042422
      f+1     :     0.004000
      f-1     :     0.002948
      f+2     :     0.007095
      f-2     :     0.005900
      f+3     :     0.007337
      f-3     :     0.009043
 33 C s       :     2.785684  s :     2.785684
      pz      :     1.039435  p :     3.034454
      px      :     1.000575
      py      :     0.994443
      dz2     :     0.046612  d :     0.407662
      dxz     :     0.070101
      dyz     :     0.094328
      dx2y2   :     0.101648
      dxy     :     0.094973
      f0      :     0.004525  f :     0.044350
      f+1     :     0.004770
      f-1     :     0.004715
      f+2     :     0.006794
      f-2     :     0.004983
      f+3     :     0.008953
      f-3     :     0.009609
 34 C s       :     2.779095  s :     2.779095
      pz      :     1.028699  p :     3.029654
      px      :     1.000962
      py      :     0.999992
      dz2     :     0.042676  d :     0.414386
      dxz     :     0.101350
      dyz     :     0.072168
      dx2y2   :     0.100157
      dxy     :     0.098036
      f0      :     0.003645  f :     0.045964
      f+1     :     0.005886
      f-1     :     0.005883
      f+2     :     0.005681
      f-2     :     0.005524
      f+3     :     0.011465
      f-3     :     0.007880
 35 H s       :     0.800036  s :     0.800036
      pz      :     0.016926  p :     0.056090
      px      :     0.011575
      py      :     0.027590
 36 H s       :     0.800712  s :     0.800712
      pz      :     0.036402  p :     0.065463
      px      :     0.014230
      py      :     0.014831
 37 H s       :     0.805214  s :     0.805214
      pz      :     0.025009  p :     0.060797
      px      :     0.021538
      py      :     0.014250
 38 H s       :     0.810295  s :     0.810295
      pz      :     0.029372  p :     0.069066
      px      :     0.021627
      py      :     0.018068
 39 H s       :     0.809645  s :     0.809645
      pz      :     0.021681  p :     0.068609
      px      :     0.018319
      py      :     0.028609
 40 H s       :     0.811519  s :     0.811519
      pz      :     0.036912  p :     0.070921
      px      :     0.016918
      py      :     0.017090
 41 H s       :     0.800779  s :     0.800779
      pz      :     0.022254  p :     0.063877
      px      :     0.015715
      py      :     0.025908
 42 H s       :     0.798762  s :     0.798762
      pz      :     0.032394  p :     0.067800
      px      :     0.018216
      py      :     0.017191
 43 H s       :     0.797063  s :     0.797063
      pz      :     0.027172  p :     0.062569
      px      :     0.022115
      py      :     0.013282
 44 H s       :     0.799003  s :     0.799003
      pz      :     0.026888  p :     0.064454
      px      :     0.019016
      py      :     0.018550
 45 C s       :     2.797593  s :     2.797593
      pz      :     0.993511  p :     3.023093
      px      :     1.026017
      py      :     1.003565
      dz2     :     0.078705  d :     0.401583
      dxz     :     0.077640
      dyz     :     0.095425
      dx2y2   :     0.079770
      dxy     :     0.070044
      f0      :     0.007951  f :     0.043845
      f+1     :     0.005478
      f-1     :     0.007354
      f+2     :     0.006083
      f-2     :     0.005112
      f+3     :     0.007393
      f-3     :     0.004475
 46 C s       :     2.797649  s :     2.797649
      pz      :     0.986903  p :     3.019687
      px      :     1.021908
      py      :     1.010876
      dz2     :     0.079862  d :     0.397297
      dxz     :     0.079417
      dyz     :     0.096666
      dx2y2   :     0.070479
      dxy     :     0.070873
      f0      :     0.008745  f :     0.042907
      f+1     :     0.004764
      f-1     :     0.007925
      f+2     :     0.006111
      f-2     :     0.004105
      f+3     :     0.006132
      f-3     :     0.005126
 47 C s       :     2.785344  s :     2.785344
      pz      :     0.987006  p :     3.023278
      px      :     1.022572
      py      :     1.013700
      dz2     :     0.100817  d :     0.410505
      dxz     :     0.075830
      dyz     :     0.089153
      dx2y2   :     0.084309
      dxy     :     0.060397
      f0      :     0.006541  f :     0.046241
      f+1     :     0.005882
      f-1     :     0.010810
      f+2     :     0.006757
      f-2     :     0.005222
      f+3     :     0.005714
      f-3     :     0.005315
 48 C s       :     2.777132  s :     2.777132
      pz      :     1.004699  p :     3.018873
      px      :     1.005841
      py      :     1.008333
      dz2     :     0.115259  d :     0.450912
      dxz     :     0.041080
      dyz     :     0.096807
      dx2y2   :     0.117618
      dxy     :     0.080149
      f0      :     0.004665  f :     0.049341
      f+1     :     0.005630
      f-1     :     0.010180
      f+2     :     0.005683
      f-2     :     0.008680
      f+3     :     0.007021
      f-3     :     0.007482
 49 C s       :     2.785304  s :     2.785304
      pz      :     0.994289  p :     3.021797
      px      :     1.024383
      py      :     1.003125
      dz2     :     0.107901  d :     0.411086
      dxz     :     0.068628
      dyz     :     0.090854
      dx2y2   :     0.055644
      dxy     :     0.088060
      f0      :     0.007378  f :     0.045079
      f+1     :     0.005178
      f-1     :     0.009698
      f+2     :     0.008983
      f-2     :     0.005078
      f+3     :     0.004115
      f-3     :     0.004650
 50 H s       :     0.807303  s :     0.807303
      pz      :     0.014594  p :     0.063540
      px      :     0.033913
      py      :     0.015033
 51 H s       :     0.806993  s :     0.806993
      pz      :     0.024565  p :     0.060506
      px      :     0.021115
      py      :     0.014826
 52 H s       :     0.797845  s :     0.797845
      pz      :     0.014676  p :     0.056869
      px      :     0.029430
      py      :     0.012763
 53 H s       :     0.806945  s :     0.806945
      pz      :     0.020281  p :     0.068744
      px      :     0.027957
      py      :     0.020506
 54 H s       :     0.798858  s :     0.798858
      pz      :     0.015322  p :     0.064227
      px      :     0.020398
      py      :     0.028506
 55 H s       :     0.794892  s :     0.794892
      pz      :     0.018045  p :     0.066214
      px      :     0.033227
      py      :     0.014942
 56 H s       :     0.807516  s :     0.807516
      pz      :     0.010557  p :     0.052167
      px      :     0.030876
      py      :     0.010734
 57 H s       :     0.800717  s :     0.800717
      pz      :     0.035900  p :     0.071653
      px      :     0.018986
      py      :     0.016767
 58 H s       :     0.804531  s :     0.804531
      pz      :     0.013654  p :     0.064654
      px      :     0.022957
      py      :     0.028044
 59 H s       :     0.797553  s :     0.797553
      pz      :     0.016568  p :     0.063422
      px      :     0.030823
      py      :     0.016031
 60 C s       :     2.797006  s :     2.797006
      pz      :     1.007923  p :     3.024350
      px      :     1.005794
      py      :     1.010633
      dz2     :     0.073880  d :     0.400092
      dxz     :     0.095360
      dyz     :     0.085922
      dx2y2   :     0.073470
      dxy     :     0.071460
      f0      :     0.009548  f :     0.044424
      f+1     :     0.006118
      f-1     :     0.005657
      f+2     :     0.004448
      f-2     :     0.007477
      f+3     :     0.006369
      f-3     :     0.004808
 61 C s       :     2.783843  s :     2.783843
      pz      :     1.005110  p :     3.031556
      px      :     1.012055
      py      :     1.014391
      dz2     :     0.100925  d :     0.414577
      dxz     :     0.072537
      dyz     :     0.100169
      dx2y2   :     0.098699
      dxy     :     0.042246
      f0      :     0.007663  f :     0.046570
      f+1     :     0.008994
      f-1     :     0.007456
      f+2     :     0.006237
      f-2     :     0.006638
      f+3     :     0.003663
      f-3     :     0.005919
 62 C s       :     2.793754  s :     2.793754
      pz      :     1.006987  p :     3.022188
      px      :     1.002991
      py      :     1.012210
      dz2     :     0.074011  d :     0.389880
      dxz     :     0.080919
      dyz     :     0.077750
      dx2y2   :     0.061362
      dxy     :     0.095837
      f0      :     0.004449  f :     0.043308
      f+1     :     0.007062
      f-1     :     0.007392
      f+2     :     0.006287
      f-2     :     0.005921
      f+3     :     0.005471
      f-3     :     0.006726
 63 C s       :     2.790901  s :     2.790901
      pz      :     1.009965  p :     3.024367
      px      :     1.004471
      py      :     1.009931
      dz2     :     0.094820  d :     0.402358
      dxz     :     0.095665
      dyz     :     0.074166
      dx2y2   :     0.098055
      dxy     :     0.039653
      f0      :     0.009314  f :     0.045506
      f+1     :     0.005695
      f-1     :     0.007483
      f+2     :     0.005613
      f-2     :     0.008942
      f+3     :     0.003637
      f-3     :     0.004821
 64 C s       :     2.774976  s :     2.774976
      pz      :     1.010692  p :     3.027700
      px      :     1.004755
      py      :     1.012254
      dz2     :     0.092473  d :     0.423471
      dxz     :     0.067308
      dyz     :     0.104024
      dx2y2   :     0.072366
      dxy     :     0.087300
      f0      :     0.007494  f :     0.047725
      f+1     :     0.008708
      f-1     :     0.006414
      f+2     :     0.006953
      f-2     :     0.006485
      f+3     :     0.004758
      f-3     :     0.006914
 65 H s       :     0.802932  s :     0.802932
      pz      :     0.016762  p :     0.062195
      px      :     0.013167
      py      :     0.032266
 66 H s       :     0.796030  s :     0.796030
      pz      :     0.018299  p :     0.061691
      px      :     0.024311
      py      :     0.019081
 67 H s       :     0.799737  s :     0.799737
      pz      :     0.014837  p :     0.066350
      px      :     0.034637
      py      :     0.016876
 68 H s       :     0.806756  s :     0.806756
      pz      :     0.018075  p :     0.065503
      px      :     0.014454
      py      :     0.032974
 69 H s       :     0.802233  s :     0.802233
      pz      :     0.015425  p :     0.065492
      px      :     0.026388
      py      :     0.023679
 70 H s       :     0.802144  s :     0.802144
      pz      :     0.029349  p :     0.066076
      px      :     0.017810
      py      :     0.018917
 71 H s       :     0.804114  s :     0.804114
      pz      :     0.013111  p :     0.059873
      px      :     0.012338
      py      :     0.034424
 72 H s       :     0.799497  s :     0.799497
      pz      :     0.018161  p :     0.066203
      px      :     0.032527
      py      :     0.015515
 73 H s       :     0.800386  s :     0.800386
      pz      :     0.026688  p :     0.065010
      px      :     0.014540
      py      :     0.023782
 74 H s       :     0.803554  s :     0.803554
      pz      :     0.016152  p :     0.069812
      px      :     0.032833
      py      :     0.020827
 75 C s       :     2.787325  s :     2.787325
      pz      :     1.001603  p :     3.029098
      px      :     1.015469
      py      :     1.012025
      dz2     :     0.075606  d :     0.371565
      dxz     :     0.059396
      dyz     :     0.082668
      dx2y2   :     0.062721
      dxy     :     0.091173
      f0      :     0.004630  f :     0.041958
      f+1     :     0.006076
      f-1     :     0.006955
      f+2     :     0.008397
      f-2     :     0.004304
      f+3     :     0.007250
      f-3     :     0.004346
 76 C s       :     2.771242  s :     2.771242
      pz      :     0.993279  p :     3.033232
      px      :     1.018729
      py      :     1.021224
      dz2     :     0.095696  d :     0.402011
      dxz     :     0.086406
      dyz     :     0.082513
      dx2y2   :     0.095606
      dxy     :     0.041789
      f0      :     0.009401  f :     0.044700
      f+1     :     0.005548
      f-1     :     0.006014
      f+2     :     0.006309
      f-2     :     0.008561
      f+3     :     0.003424
      f-3     :     0.005443
 77 C s       :     2.756769  s :     2.756769
      pz      :     0.999392  p :     3.029448
      px      :     1.012846
      py      :     1.017211
      dz2     :     0.089712  d :     0.449690
      dxz     :     0.103176
      dyz     :     0.078079
      dx2y2   :     0.084781
      dxy     :     0.093943
      f0      :     0.006671  f :     0.053973
      f+1     :     0.009305
      f-1     :     0.008098
      f+2     :     0.006062
      f-2     :     0.008252
      f+3     :     0.009655
      f-3     :     0.005929
 78 C s       :     2.757961  s :     2.757961
      pz      :     0.997394  p :     3.012622
      px      :     1.005595
      py      :     1.009633
      dz2     :     0.102762  d :     0.458946
      dxz     :     0.085222
      dyz     :     0.111872
      dx2y2   :     0.101027
      dxy     :     0.058064
      f0      :     0.008303  f :     0.054033
      f+1     :     0.011292
      f-1     :     0.008653
      f+2     :     0.006182
      f-2     :     0.006811
      f+3     :     0.005443
      f-3     :     0.007348
 79 C s       :     2.770359  s :     2.770359
      pz      :     1.008681  p :     3.020210
      px      :     0.995278
      py      :     1.016251
      dz2     :     0.096375  d :     0.420675
      dxz     :     0.103263
      dyz     :     0.073552
      dx2y2   :     0.070880
      dxy     :     0.076605
      f0      :     0.008459  f :     0.047702
      f+1     :     0.009349
      f-1     :     0.009341
      f+2     :     0.003276
      f-2     :     0.006571
      f+3     :     0.004788
      f-3     :     0.005918
 80 H s       :     0.805460  s :     0.805460
      pz      :     0.015349  p :     0.070902
      px      :     0.025830
      py      :     0.029723
 81 H s       :     0.802313  s :     0.802313
      pz      :     0.030023  p :     0.069122
      px      :     0.015773
      py      :     0.023326
 82 H s       :     0.809668  s :     0.809668
      pz      :     0.018345  p :     0.078118
      px      :     0.020434
      py      :     0.039339
 83 H s       :     0.799439  s :     0.799439
      pz      :     0.019482  p :     0.067877
      px      :     0.032258
      py      :     0.016138
 84 H s       :     0.798173  s :     0.798173
      pz      :     0.014883  p :     0.064685
      px      :     0.020620
      py      :     0.029181
 85 H s       :     0.799473  s :     0.799473
      pz      :     0.028526  p :     0.066747
      px      :     0.020161
      py      :     0.018061
 86 H s       :     0.797080  s :     0.797080
      pz      :     0.015755  p :     0.065892
      px      :     0.033845
      py      :     0.016291
 87 H s       :     0.799888  s :     0.799888
      pz      :     0.018523  p :     0.063548
      px      :     0.015810
      py      :     0.029215
 88 H s       :     0.798520  s :     0.798520
      pz      :     0.018316  p :     0.063930
      px      :     0.023807
      py      :     0.021807
 89 H s       :     0.802636  s :     0.802636
      pz      :     0.018546  p :     0.073652
      px      :     0.017247
      py      :     0.037860


                      *****************************
                      * 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      6.1508     6.0000    -0.1508     3.9632     3.6419     0.3212
  1 C      6.2175     6.0000    -0.2175     4.0053     3.6821     0.3232
  2 C      6.2313     6.0000    -0.2313     4.0001     3.6817     0.3185
  3 C      6.1656     6.0000    -0.1656     3.9537     3.6437     0.3100
  4 C      6.2611     6.0000    -0.2611     4.0048     3.6855     0.3193
  5 H      0.9484     1.0000     0.0516     1.0152     0.9607     0.0545
  6 H      0.8922     1.0000     0.1078     0.9865     0.9345     0.0520
  7 H      0.8939     1.0000     0.1061     0.9802     0.9274     0.0528
  8 H      0.9010     1.0000     0.0990     0.9846     0.9307     0.0539
  9 H      0.8907     1.0000     0.1093     0.9796     0.9303     0.0493
 10 H      0.8864     1.0000     0.1136     0.9820     0.9305     0.0516
 11 H      0.8906     1.0000     0.1094     0.9754     0.9244     0.0510
 12 H      0.9106     1.0000     0.0894     0.9941     0.9432     0.0509
 13 H      0.8872     1.0000     0.1128     0.9740     0.9241     0.0499
 14 H      0.8831     1.0000     0.1169     0.9771     0.9285     0.0485
 15 C      6.2317     6.0000    -0.2317     3.9964     3.6737     0.3228
 16 C      6.2138     6.0000    -0.2138     4.0158     3.7003     0.3155
 17 C      6.2236     6.0000    -0.2236     3.9875     3.6705     0.3169
 18 C      6.2123     6.0000    -0.2123     3.9735     3.6554     0.3181
 19 C      6.2073     6.0000    -0.2073     3.9623     3.6497     0.3126
 20 H      0.8947     1.0000     0.1053     0.9772     0.9229     0.0543
 21 H      0.8811     1.0000     0.1189     0.9773     0.9247     0.0527
 22 H      0.8844     1.0000     0.1156     0.9772     0.9245     0.0527
 23 H      0.8835     1.0000     0.1165     0.9811     0.9336     0.0476
 24 H      0.8955     1.0000     0.1045     0.9871     0.9383     0.0488
 25 H      0.8910     1.0000     0.1090     0.9773     0.9273     0.0500
 26 H      0.8890     1.0000     0.1110     0.9800     0.9282     0.0517
 27 H      0.9129     1.0000     0.0871     0.9959     0.9407     0.0551
 28 H      0.8905     1.0000     0.1095     0.9738     0.9234     0.0504
 29 H      0.8905     1.0000     0.1095     0.9728     0.9189     0.0539
 30 C      6.2043     6.0000    -0.2043     4.0082     3.6907     0.3175
 31 C      6.2337     6.0000    -0.2337     3.9805     3.6542     0.3263
 32 C      6.2520     6.0000    -0.2520     3.9338     3.6083     0.3254
 33 C      6.2558     6.0000    -0.2558     3.9708     3.6488     0.3220
 34 C      6.1998     6.0000    -0.1998     4.0159     3.7047     0.3112
 35 H      0.8908     1.0000     0.1092     0.9780     0.9235     0.0545
 36 H      0.8819     1.0000     0.1181     0.9759     0.9255     0.0504
 37 H      0.8888     1.0000     0.1112     0.9775     0.9244     0.0531
 38 H      0.8812     1.0000     0.1188     0.9784     0.9284     0.0501
 39 H      0.8877     1.0000     0.1123     0.9719     0.9211     0.0508
 40 H      0.8946     1.0000     0.1054     0.9803     0.9285     0.0518
 41 H      0.8805     1.0000     0.1195     0.9721     0.9197     0.0524
 42 H      0.8816     1.0000     0.1184     0.9740     0.9221     0.0519
 43 H      0.8872     1.0000     0.1128     0.9792     0.9275     0.0517
 44 H      0.8781     1.0000     0.1219     0.9742     0.9240     0.0502
 45 C      6.2436     6.0000    -0.2436     3.9915     3.6683     0.3232
 46 C      6.2061     6.0000    -0.2061     3.9955     3.6740     0.3215
 47 C      6.1941     6.0000    -0.1941     4.0021     3.6841     0.3180
 48 C      6.2377     6.0000    -0.2377     4.0025     3.6787     0.3238
 49 C      6.2207     6.0000    -0.2207     3.9943     3.6756     0.3186
 50 H      0.8957     1.0000     0.1043     0.9763     0.9242     0.0521
 51 H      0.8875     1.0000     0.1125     0.9756     0.9232     0.0524
 52 H      0.8932     1.0000     0.1068     0.9782     0.9238     0.0544
 53 H      0.8843     1.0000     0.1157     0.9791     0.9301     0.0491
 54 H      0.8798     1.0000     0.1202     0.9806     0.9307     0.0499
 55 H      0.8966     1.0000     0.1034     0.9817     0.9290     0.0528
 56 H      0.9011     1.0000     0.0989     0.9772     0.9210     0.0562
 57 H      0.8739     1.0000     0.1261     0.9746     0.9265     0.0481
 58 H      0.8751     1.0000     0.1249     0.9763     0.9264     0.0498
 59 H      0.8988     1.0000     0.1012     0.9788     0.9256     0.0532
 60 C      6.2605     6.0000    -0.2605     3.9886     3.6617     0.3270
 61 C      6.2308     6.0000    -0.2308     3.9599     3.6402     0.3197
 62 C      6.2012     6.0000    -0.2012     3.9898     3.6711     0.3187
 63 C      6.2335     6.0000    -0.2335     3.9970     3.6777     0.3193
 64 C      6.1823     6.0000    -0.1823     3.9625     3.6513     0.3112
 65 H      0.8658     1.0000     0.1342     0.9749     0.9244     0.0505
 66 H      0.8993     1.0000     0.1007     0.9756     0.9219     0.0537
 67 H      0.9063     1.0000     0.0937     0.9852     0.9330     0.0522
 68 H      0.8878     1.0000     0.1122     0.9806     0.9289     0.0516
 69 H      0.8884     1.0000     0.1116     0.9810     0.9302     0.0507
 70 H      0.8843     1.0000     0.1157     0.9804     0.9302     0.0502
 71 H      0.8814     1.0000     0.1186     0.9765     0.9244     0.0521
 72 H      0.8947     1.0000     0.1053     0.9815     0.9302     0.0512
 73 H      0.8948     1.0000     0.1052     0.9785     0.9275     0.0511
 74 H      0.8918     1.0000     0.1082     0.9813     0.9322     0.0492
 75 C      6.1870     6.0000    -0.1870     3.9943     3.6769     0.3174
 76 C      6.2640     6.0000    -0.2640     3.9792     3.6553     0.3239
 77 C      6.2326     6.0000    -0.2326     3.9633     3.6493     0.3140
 78 C      6.1807     6.0000    -0.1807     3.9622     3.6534     0.3088
 79 C      6.2133     6.0000    -0.2133     3.9990     3.6871     0.3119
 80 H      0.8743     1.0000     0.1257     0.9804     0.9318     0.0486
 81 H      0.8927     1.0000     0.1073     0.9850     0.9359     0.0491
 82 H      0.8716     1.0000     0.1284     0.9719     0.9261     0.0459
 83 H      0.9140     1.0000     0.0860     0.9811     0.9250     0.0562
 84 H      0.8954     1.0000     0.1046     0.9760     0.9252     0.0508
 85 H      0.8799     1.0000     0.1201     0.9745     0.9257     0.0487
 86 H      0.8958     1.0000     0.1042     0.9805     0.9306     0.0499
 87 H      0.9061     1.0000     0.0939     0.9839     0.9318     0.0521
 88 H      0.8982     1.0000     0.1018     0.9780     0.9265     0.0515
 89 H      0.8928     1.0000     0.1072     0.9878     0.9398     0.0481

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9124 B(  0-C ,  4-C ) :   0.9047 B(  0-C ,  5-H ) :   0.9351 
B(  0-C ,  6-H ) :   0.9360 B(  1-C ,  2-C ) :   0.9180 B(  1-C ,  7-H ) :   0.9397 
B(  1-C ,  8-H ) :   0.9391 B(  2-C ,  3-C ) :   0.9109 B(  2-C ,  9-H ) :   0.9429 
B(  2-C , 10-H ) :   0.9348 B(  3-C ,  4-C ) :   0.9131 B(  3-C , 11-H ) :   0.9340 
B(  3-C , 12-H ) :   0.9447 B(  4-C , 13-H ) :   0.9445 B(  4-C , 14-H ) :   0.9419 
B( 15-C , 16-C ) :   0.9296 B( 15-C , 19-C ) :   0.9050 B( 15-C , 20-H ) :   0.9380 
B( 15-C , 21-H ) :   0.9303 B( 16-C , 17-C ) :   0.9167 B( 16-C , 22-H ) :   0.9296 
B( 16-C , 23-H ) :   0.9492 B( 17-C , 18-C ) :   0.9039 B( 17-C , 24-H ) :   0.9387 
B( 17-C , 25-H ) :   0.9419 B( 18-C , 19-C ) :   0.9214 B( 18-C , 26-H ) :   0.9364 
B( 18-C , 27-H ) :   0.9365 B( 19-C , 28-H ) :   0.9401 B( 19-C , 29-H ) :   0.9338 
B( 30-C , 31-C ) :   0.9213 B( 30-C , 34-C ) :   0.9379 B( 30-C , 35-H ) :   0.9320 
B( 30-C , 36-H ) :   0.9366 B( 31-C , 32-C ) :   0.8904 B( 31-C , 37-H ) :   0.9334 
B( 31-C , 38-H ) :   0.9405 B( 32-C , 33-C ) :   0.8885 B( 32-C , 39-H ) :   0.9388 
B( 32-C , 40-H ) :   0.9460 B( 33-C , 34-C ) :   0.9208 B( 33-C , 41-H ) :   0.9355 
B( 33-C , 42-H ) :   0.9425 B( 34-C , 43-H ) :   0.9341 B( 34-C , 44-H ) :   0.9359 
B( 45-C , 46-C ) :   0.9218 B( 45-C , 49-C ) :   0.9113 B( 45-C , 50-H ) :   0.9368 
B( 45-C , 51-H ) :   0.9320 B( 46-C , 47-C ) :   0.9217 B( 46-C , 52-H ) :   0.9229 
B( 46-C , 53-H ) :   0.9368 B( 47-C , 48-C ) :   0.9176 B( 47-C , 54-H ) :   0.9257 
B( 47-C , 55-H ) :   0.9343 B( 48-C , 49-C ) :   0.9254 B( 48-C , 56-H ) :   0.9067 
B( 48-C , 57-H ) :   0.9550 B( 49-C , 58-H ) :   0.9284 B( 49-C , 59-H ) :   0.9393 
B( 60-C , 61-C ) :   0.9071 B( 60-C , 64-C ) :   0.9074 B( 60-C , 65-H ) :   0.9261 
B( 60-C , 66-H ) :   0.9407 B( 61-C , 62-C ) :   0.9045 B( 61-C , 67-H ) :   0.9445 
B( 61-C , 68-H ) :   0.9275 B( 62-C , 63-C ) :   0.9213 B( 62-C , 69-H ) :   0.9401 
B( 62-C , 70-H ) :   0.9395 B( 63-C , 64-C ) :   0.9141 B( 63-C , 71-H ) :   0.9301 
B( 63-C , 72-H ) :   0.9451 B( 64-C , 73-H ) :   0.9391 B( 64-C , 74-H ) :   0.9445 
B( 75-C , 76-C ) :   0.9022 B( 75-C , 79-C ) :   0.9286 B( 75-C , 80-H ) :   0.9324 
B( 75-C , 81-H ) :   0.9408 B( 76-C , 77-C ) :   0.9051 B( 76-C , 82-H ) :   0.9439 
B( 76-C , 83-H ) :   0.9391 B( 77-C , 78-C ) :   0.9125 B( 77-C , 84-H ) :   0.9327 
B( 77-C , 85-H ) :   0.9418 B( 78-C , 79-C ) :   0.9183 B( 78-C , 86-H ) :   0.9393 
B( 78-C , 87-H ) :   0.9439 B( 79-C , 88-H ) :   0.9380 B( 79-C , 89-H ) :   0.9447 



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

Total time                : 1785.684 sec
Integral trafo            :   17.533 sec (  1.0%)
FC preparation            :   38.337 sec (  2.1%)
I/O of integrals          :    0.556 sec (  0.0%)
K(i,j) Operators          :  101.121 sec (  5.7%)
T(i,j) pair energies      :    8.949 sec (  0.5%)
V-calculation             :    0.136 sec (  0.0%)
V**(-1/2)                 :    0.837 sec (  0.0%)
Gamma(ia|P)               :   92.832 sec (  5.2%)
Gamma-Trafo               :    6.813 sec (  0.4%)
D(virtual)                :    2.807 sec (  0.2%)
D(internal)               :  229.724 sec ( 12.9%)
W(virtual)                :    5.615 sec (  0.3%)
W(internal)               :  540.423 sec ( 30.3%)
L(virtual)                :   95.156 sec (  5.3%)
L(internal)               :    3.597 sec (  0.2%)
G(D)                      :   22.154 sec (  1.2%)
G(Z)                      :   23.238 sec (  1.3%)
Z-Vector Solution         :   57.172 sec (  3.2%)
3-Index Derivative        :  121.756 sec (  6.8%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   23.759 sec (  1.3%)
Separable Gradient (COSX) :  178.466 sec ( 10.0%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.278921218 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01541224  -0.02429340  -0.02102386
  1:   0.04795274   0.01738069   0.00260088
  2:  -0.01255473   0.00050603   0.02151150
  3:  -0.01165606   0.01625687  -0.02074363
  4:   0.00184199   0.03853758   0.00396726
  5:   0.00191613  -0.00050537  -0.00947773
  6:   0.01236808  -0.00565381   0.01129902
  7:  -0.00817352  -0.00566220   0.00383649
  8:  -0.00808709  -0.00196651  -0.00322829
  9:   0.00659116   0.00293479  -0.01490091
 10:  -0.00582491   0.00831929   0.00081079
 11:   0.00353760  -0.00655288   0.00804444
 12:   0.01462667  -0.01823634   0.00326384
 13:  -0.01230378  -0.00060276  -0.00916540
 14:  -0.00968928  -0.01936318   0.01964232
 15:   0.01843755   0.00169784   0.01584542
 16:   0.01339352  -0.05046432  -0.02836778
 17:   0.04057617  -0.00489557   0.02055929
 18:  -0.03114911   0.04382601  -0.00785640
 19:   0.04581563  -0.00022302   0.00235340
 20:  -0.02437243  -0.01638873  -0.01144383
 21:  -0.02060475   0.01731603   0.01238622
 22:   0.00934135   0.01810068  -0.00092278
 23:  -0.01080703   0.01292241   0.03478281
 24:  -0.01729251  -0.00957964  -0.01300689
 25:  -0.01129335   0.01317329  -0.00183971
 26:   0.01330662   0.00111603   0.00658404
 27:  -0.00194053  -0.01512772  -0.00850466
 28:  -0.00212263  -0.01029142  -0.00835718
 29:  -0.02136862  -0.00082083  -0.01181476
 30:  -0.03348573   0.02225008  -0.01821553
 31:   0.01280146  -0.03480748   0.01424857
 32:  -0.00490911   0.03085720   0.01441172
 33:  -0.02297683  -0.03714906  -0.01002843
 34:   0.02046199  -0.01267064   0.00813128
 35:   0.00898823  -0.02522092   0.02169857
 36:   0.00595299   0.00415632  -0.00203196
 37:   0.01442163   0.01132537  -0.01290286
 38:  -0.00319845   0.00655395  -0.00568285
 39:   0.00006730  -0.00472730   0.01023701
 40:  -0.00302879   0.00208259  -0.01768335
 41:   0.00393234   0.02327188   0.00956771
 42:   0.01370620   0.01568917  -0.00577071
 43:  -0.00836851   0.00190277  -0.00488922
 44:  -0.00567351  -0.00406647  -0.00183550
 45:  -0.00437077  -0.00617186   0.00034711
 46:  -0.03138814  -0.01022622  -0.01034557
 47:  -0.00171575  -0.01253499   0.01669433
 48:  -0.06868518  -0.00118183   0.00552219
 49:   0.01881296  -0.00557592   0.01561435
 50:  -0.00958702  -0.00025079   0.00004964
 51:   0.01343310   0.00408976  -0.01552793
 52:   0.02952549   0.00805583  -0.01747490
 53:   0.00233536   0.01090867   0.00673027
 54:   0.01478104   0.00123074   0.00083840
 55:   0.00201227   0.02157411   0.01328699
 56:   0.03834292  -0.01320889   0.00709921
 57:  -0.00002584   0.00009407  -0.01566974
 58:   0.00078307   0.00646925  -0.00324788
 59:  -0.00797109  -0.00325884  -0.00047079
 60:  -0.00717229   0.01685520   0.00075048
 61:   0.00651944   0.00343120  -0.00262157
 62:   0.00974037   0.00676673  -0.01638684
 63:  -0.00994869   0.00488017   0.01628217
 64:  -0.02497169  -0.00220062  -0.01583970
 65:  -0.00466662   0.01777837   0.00477023
 66:   0.01319852  -0.01731325  -0.00454483
 67:  -0.00594510  -0.01466762  -0.00153440
 68:  -0.00261417   0.00184673   0.00025007
 69:   0.00984505   0.00313517   0.00811550
 70:  -0.00037752   0.00899279   0.00376220
 71:  -0.00414117  -0.02203354   0.01267022
 72:   0.00002763   0.00925037   0.00898434
 73:   0.00808819  -0.00346127  -0.00371728
 74:   0.01311980  -0.01321578  -0.01052724
 75:  -0.02755345  -0.02412684   0.03951158
 76:   0.03326088   0.06833400   0.00934374
 77:  -0.00297423  -0.03472489  -0.00904882
 78:  -0.01005996   0.02392978  -0.00001195
 79:   0.00678690  -0.04226487   0.00423749
 80:   0.01282220   0.00245599  -0.00011733
 81:   0.00504526   0.00139807  -0.01608045
 82:  -0.01009553  -0.04654987  -0.01987361
 83:   0.01149690   0.00531716  -0.01028275
 84:   0.00213564  -0.00041701   0.01189088
 85:   0.00553336  -0.00833503   0.00847961
 86:  -0.00765412   0.01172257   0.00965004
 87:  -0.01462645   0.00270069  -0.00033304
 88:  -0.00021190   0.00829531  -0.00392726
 89:  -0.00447291   0.03116681  -0.02360815

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.270073
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.278921218209
-------------------------   --------------------


                            ***************************************
                            *     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  = (40.468395, 27.488552 27.335658)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.07234      -0.33614      -0.04294
Nuclear contribution   :     -0.01607       0.32937       0.13657
                        -----------------------------------------
Total Dipole Moment    :     -0.08841      -0.00677       0.09363
                        -----------------------------------------
Magnitude (a.u.)       :      0.12895
Magnitude (Debye)      :      0.32776



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003886     0.002083     0.001824 
Rotational constants in MHz :   116.494138    62.436895    54.687540 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.015229    -0.074993     0.103786 
x,y,z [Debye]:     0.038710    -0.190617     0.263803 

 

                         *** 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  = (40.468395, 27.488552 27.335658)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.07237      -0.33663      -0.04374
Nuclear contribution   :     -0.01607       0.32937       0.13657
                        -----------------------------------------
Total Dipole Moment    :     -0.08844      -0.00726       0.09283
                        -----------------------------------------
Magnitude (a.u.)       :      0.12842
Magnitude (Debye)      :      0.32642



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003886     0.002083     0.001824 
Rotational constants in MHz :   116.494138    62.436895    54.687540 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.015183    -0.075311     0.102904 
x,y,z [Debye]:     0.038592    -0.191424     0.261562 

 

                           *** 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  = (40.468395, 27.488552 27.335658)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.06710      -0.34758      -0.06139
Nuclear contribution   :     -0.01607       0.32937       0.13657
                        -----------------------------------------
Total Dipole Moment    :     -0.08316      -0.01821       0.07518
                        -----------------------------------------
Magnitude (a.u.)       :      0.11358
Magnitude (Debye)      :      0.28869



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003886     0.002083     0.001824 
Rotational constants in MHz :   116.494138    62.436895    54.687540 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.016666    -0.077209     0.081610 
x,y,z [Debye]:     0.042362    -0.196251     0.207437 

 

Timings for individual modules:

Sum of individual times         ...     2033.957 sec (=  33.899 min)
GTO integral calculation        ...        5.592 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      239.004 sec (=   3.983 min)  11.8 %
MP2 module                      ...     1789.361 sec (=  29.823 min)  88.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 0 seconds 445 msec
