
                                 *****************
                                 * 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  22.91  22.43  18.17  #1
| 14>   C  22.04  22.37  19.54  #2
| 15>   C  22.93  23.11  20.63  #3
| 16>   C  24.19  23.65  20.02  #4
| 17>   C  24.17  23.33  18.54  #5
| 18>   H  22.45  22.97  17.33  #6
| 19>   H  23.09  21.39  17.82  #7
| 20>   H  21.7  21.35  19.9  #8
| 21>   H  21.15  22.98  19.35  #9
| 22>   H  23.22  22.44  21.42  #10
| 23>   H  22.36  23.89  21.13  #11
| 24>   H  25.06  23.3  20.6  #12
| 25>   H  24.18  24.8  20.1  #13
| 26>   H  25.08  22.72  18.42  #14
| 27>   H  24.25  24.29  18.02  #15
| 28>   C  18.33  22.16  20.71  #16
| 29>   C  18.42  21.91  19.19  #17
| 30>   C  18.59  23.36  18.62  #18
| 31>   C  18.81  24.37  19.77  #19
| 32>   C  18.7  23.63  21.05  #20
| 33>   H  19.13  21.52  21.18  #21
| 34>   H  17.39  21.8  21.11  #22
| 35>   H  17.54  21.43  18.87  #23
| 36>   H  19.17  21.21  18.9  #24
| 37>   H  17.69  23.64  17.98  #25
| 38>   H  19.42  23.45  17.94  #26
| 39>   H  18.06  25.12  19.67  #27
| 40>   H  19.87  24.75  19.68  #28
| 41>   H  17.99  24.04  21.72  #29
| 42>   H  19.67  23.54  21.59  #30
| 43>   C  18.76  23.17  24.81  #31
| 44>   C  19.02  21.71  24.38  #32
| 45>   C  20.55  21.5  24.27  #33
| 46>   C  21.21  22.88  24.67  #34
| 47>   C  20.07  23.78  25.16  #35
| 48>   H  18.17  23.25  25.74  #36
| 49>   H  18.36  23.81  24.08  #37
| 50>   H  18.51  21.52  23.41  #38
| 51>   H  18.65  21.02  25.14  #39
| 52>   H  20.71  21.41  23.15  #40
| 53>   H  20.96  20.64  24.79  #41
| 54>   H  21.61  23.46  23.84  #42
| 55>   H  22.03  22.74  25.42  #43
| 56>   H  20.25  24.75  24.61  #44
| 57>   H  20.22  23.92  26.21  #45
| 58>   C  20.82  27.36  19.55  #46
| 59>   C  20.01  27.54  18.27  #47
| 60>   C  20.66  26.7  17.17  #48
| 61>   C  21.84  25.87  17.86  #49
| 62>   C  21.97  26.43  19.29  #50
| 63>   H  20.14  26.94  20.29  #51
| 64>   H  21.2  28.27  19.96  #52
| 65>   H  19.92  28.58  17.93  #53
| 66>   H  19.02  27.16  18.53  #54
| 67>   H  21.08  27.28  16.4  #55
| 68>   H  19.98  26.03  16.75  #56
| 69>   H  22.81  26.04  17.39  #57
| 70>   H  21.67  24.79  17.84  #58
| 71>   H  22.95  26.95  19.38  #59
| 72>   H  21.95  25.53  19.88  #60
| 73>   C  23.12  26.49  24.38  #61
| 74>   C  23.35  27.86  25.07  #62
| 75>   C  23.51  28.94  24  #63
| 76>   C  23.28  28.26  22.61  #64
| 77>   C  23.23  26.73  22.82  #65
| 78>   H  22.16  25.97  24.64  #66
| 79>   H  23.92  25.8  24.64  #67
| 80>   H  24.21  27.76  25.67  #68
| 81>   H  22.47  28  25.64  #69
| 82>   H  24.51  29.47  24.04  #70
| 83>   H  22.77  29.77  24.18  #71
| 84>   H  23.92  28.49  21.82  #72
| 85>   H  22.31  28.62  22.23  #73
| 86>   H  24.15  26.27  22.39  #74
| 87>   H  22.39  26.3  22.31  #75
| 88>   C  20  23.65  14.46  #76
| 89>   C  19.63  24.99  13.7  #77
| 90>   C  20.82  25.93  13.54  #78
| 91>   C  22.07  25.09  14.07  #79
| 92>   C  21.52  23.63  14.51  #80
| 93>   H  19.63  22.75  13.95  #81
| 94>   H  19.52  23.73  15.44  #82
| 95>   H  18.95  25.48  14.44  #83
| 96>   H  19.12  24.78  12.73  #84
| 97>   H  20.59  26.78  14.16  #85
| 98>   H  20.83  26.34  12.48  #86
| 99>   H  22.43  25.52  15  #87
|100>   H  22.87  25.21  13.38  #88
|101>   H  21.9  23.38  15.48  #89
|102>   H  21.98  22.81  13.91  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.910000   22.430000   18.170000
  C     22.040000   22.370000   19.540000
  C     22.930000   23.110000   20.630000
  C     24.190000   23.650000   20.020000
  C     24.170000   23.330000   18.540000
  H     22.450000   22.970000   17.330000
  H     23.090000   21.390000   17.820000
  H     21.700000   21.350000   19.900000
  H     21.150000   22.980000   19.350000
  H     23.220000   22.440000   21.420000
  H     22.360000   23.890000   21.130000
  H     25.060000   23.300000   20.600000
  H     24.180000   24.800000   20.100000
  H     25.080000   22.720000   18.420000
  H     24.250000   24.290000   18.020000
  C     18.330000   22.160000   20.710000
  C     18.420000   21.910000   19.190000
  C     18.590000   23.360000   18.620000
  C     18.810000   24.370000   19.770000
  C     18.700000   23.630000   21.050000
  H     19.130000   21.520000   21.180000
  H     17.390000   21.800000   21.110000
  H     17.540000   21.430000   18.870000
  H     19.170000   21.210000   18.900000
  H     17.690000   23.640000   17.980000
  H     19.420000   23.450000   17.940000
  H     18.060000   25.120000   19.670000
  H     19.870000   24.750000   19.680000
  H     17.990000   24.040000   21.720000
  H     19.670000   23.540000   21.590000
  C     18.760000   23.170000   24.810000
  C     19.020000   21.710000   24.380000
  C     20.550000   21.500000   24.270000
  C     21.210000   22.880000   24.670000
  C     20.070000   23.780000   25.160000
  H     18.170000   23.250000   25.740000
  H     18.360000   23.810000   24.080000
  H     18.510000   21.520000   23.410000
  H     18.650000   21.020000   25.140000
  H     20.710000   21.410000   23.150000
  H     20.960000   20.640000   24.790000
  H     21.610000   23.460000   23.840000
  H     22.030000   22.740000   25.420000
  H     20.250000   24.750000   24.610000
  H     20.220000   23.920000   26.210000
  C     20.820000   27.360000   19.550000
  C     20.010000   27.540000   18.270000
  C     20.660000   26.700000   17.170000
  C     21.840000   25.870000   17.860000
  C     21.970000   26.430000   19.290000
  H     20.140000   26.940000   20.290000
  H     21.200000   28.270000   19.960000
  H     19.920000   28.580000   17.930000
  H     19.020000   27.160000   18.530000
  H     21.080000   27.280000   16.400000
  H     19.980000   26.030000   16.750000
  H     22.810000   26.040000   17.390000
  H     21.670000   24.790000   17.840000
  H     22.950000   26.950000   19.380000
  H     21.950000   25.530000   19.880000
  C     23.120000   26.490000   24.380000
  C     23.350000   27.860000   25.070000
  C     23.510000   28.940000   24.000000
  C     23.280000   28.260000   22.610000
  C     23.230000   26.730000   22.820000
  H     22.160000   25.970000   24.640000
  H     23.920000   25.800000   24.640000
  H     24.210000   27.760000   25.670000
  H     22.470000   28.000000   25.640000
  H     24.510000   29.470000   24.040000
  H     22.770000   29.770000   24.180000
  H     23.920000   28.490000   21.820000
  H     22.310000   28.620000   22.230000
  H     24.150000   26.270000   22.390000
  H     22.390000   26.300000   22.310000
  C     20.000000   23.650000   14.460000
  C     19.630000   24.990000   13.700000
  C     20.820000   25.930000   13.540000
  C     22.070000   25.090000   14.070000
  C     21.520000   23.630000   14.510000
  H     19.630000   22.750000   13.950000
  H     19.520000   23.730000   15.440000
  H     18.950000   25.480000   14.440000
  H     19.120000   24.780000   12.730000
  H     20.590000   26.780000   14.160000
  H     20.830000   26.340000   12.480000
  H     22.430000   25.520000   15.000000
  H     22.870000   25.210000   13.380000
  H     21.900000   23.380000   15.480000
  H     21.980000   22.810000   13.910000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   43.293626   42.386557   34.336324
   1 C     6.0000    0    12.011   41.649564   42.273174   36.925249
   2 C     6.0000    0    12.011   43.331420   43.671571   38.985050
   3 C     6.0000    0    12.011   45.712475   44.692023   37.832317
   4 C     6.0000    0    12.011   45.674681   44.087311   35.035523
   5 H     1.0000    0     1.008   42.424352   43.407009   32.748954
   6 H     1.0000    0     1.008   43.633776   40.421242   33.674920
   7 H     1.0000    0     1.008   41.007057   40.345653   37.605550
   8 H     1.0000    0     1.008   39.967708   43.425907   36.566201
   9 H     1.0000    0     1.008   43.879441   42.405454   40.477934
  10 H     1.0000    0     1.008   42.254276   45.145557   39.929913
  11 H     1.0000    0     1.008   47.356537   44.030619   38.928358
  12 H     1.0000    0     1.008   45.693578   46.865208   37.983495
  13 H     1.0000    0     1.008   47.394331   42.934578   34.808755
  14 H     1.0000    0     1.008   45.825859   45.901448   34.052865
  15 C     6.0000    0    12.011   34.638680   41.876331   39.136228
  16 C     6.0000    0    12.011   34.808755   41.403900   36.263845
  17 C     6.0000    0    12.011   35.130009   44.144002   35.186701
  18 C     6.0000    0    12.011   35.545749   46.052626   37.359886
  19 C     6.0000    0    12.011   35.337879   44.654229   39.778735
  20 H     1.0000    0     1.008   36.150461   40.666906   40.024400
  21 H     1.0000    0     1.008   32.862337   41.196030   39.892119
  22 H     1.0000    0     1.008   33.145796   40.496831   35.659132
  23 H     1.0000    0     1.008   36.226050   40.081091   35.715824
  24 H     1.0000    0     1.008   33.429255   44.673126   33.977276
  25 H     1.0000    0     1.008   36.698482   44.314078   33.901687
  26 H     1.0000    0     1.008   34.128454   47.469920   37.170913
  27 H     1.0000    0     1.008   37.548858   46.770722   37.189810
  28 H     1.0000    0     1.008   33.996173   45.429016   41.044852
  29 H     1.0000    0     1.008   37.170913   44.484153   40.799187
  30 C     6.0000    0    12.011   35.451262   43.784955   46.884105
  31 C     6.0000    0    12.011   35.942591   41.025954   46.071523
  32 C     6.0000    0    12.011   38.833872   40.629112   45.863653
  33 C     6.0000    0    12.011   40.081091   43.236934   46.619544
  34 C     6.0000    0    12.011   37.926804   44.937687   47.545510
  35 H     1.0000    0     1.008   34.336324   43.936133   48.641551
  36 H     1.0000    0     1.008   34.695372   44.994379   45.504605
  37 H     1.0000    0     1.008   34.978831   40.666906   44.238489
  38 H     1.0000    0     1.008   35.243392   39.722043   47.507715
  39 H     1.0000    0     1.008   39.136228   40.459037   43.747160
  40 H     1.0000    0     1.008   39.608660   39.003947   46.846311
  41 H     1.0000    0     1.008   40.836982   44.332975   45.051071
  42 H     1.0000    0     1.008   41.630667   42.972372   48.036838
  43 H     1.0000    0     1.008   38.266954   46.770722   46.506160
  44 H     1.0000    0     1.008   38.210262   45.202249   49.529722
  45 C     6.0000    0    12.011   39.344098   51.702907   36.944146
  46 C     6.0000    0    12.011   37.813420   52.043058   34.525296
  47 C     6.0000    0    12.011   39.041742   50.455688   32.446598
  48 C     6.0000    0    12.011   41.271619   48.887215   33.750509
  49 C     6.0000    0    12.011   41.517283   49.945462   36.452817
  50 H     1.0000    0     1.008   38.059084   50.909222   38.342543
  51 H     1.0000    0     1.008   40.062194   53.422558   37.718934
  52 H     1.0000    0     1.008   37.643345   54.008373   33.882790
  53 H     1.0000    0     1.008   35.942591   51.324962   35.016625
  54 H     1.0000    0     1.008   39.835427   51.551729   30.991509
  55 H     1.0000    0     1.008   37.756728   49.189571   31.652913
  56 H     1.0000    0     1.008   43.104653   49.208469   32.862337
  57 H     1.0000    0     1.008   40.950365   46.846311   33.712714
  58 H     1.0000    0     1.008   43.369215   50.928119   36.622892
  59 H     1.0000    0     1.008   41.479489   48.244708   37.567756
  60 C     6.0000    0    12.011   43.690468   50.058845   46.071523
  61 C     6.0000    0    12.011   44.125105   52.647770   47.375434
  62 C     6.0000    0    12.011   44.427461   54.688674   45.353427
  63 C     6.0000    0    12.011   43.992824   53.403661   42.726708
  64 C     6.0000    0    12.011   43.898338   50.512380   43.123550
  65 H     1.0000    0     1.008   41.876331   49.076188   46.562852
  66 H     1.0000    0     1.008   45.202249   48.754934   46.562852
  67 H     1.0000    0     1.008   45.750270   52.458797   48.509270
  68 H     1.0000    0     1.008   42.462146   52.912332   48.452578
  69 H     1.0000    0     1.008   46.317188   55.690229   45.429016
  70 H     1.0000    0     1.008   43.029064   56.257147   45.693578
  71 H     1.0000    0     1.008   45.202249   53.838298   41.233824
  72 H     1.0000    0     1.008   42.159790   54.083962   42.008612
  73 H     1.0000    0     1.008   45.636886   49.643106   42.310968
  74 H     1.0000    0     1.008   42.310968   49.699797   42.159790
  75 C     6.0000    0    12.011   37.794523   44.692023   27.325440
  76 C     6.0000    0    12.011   37.095324   47.224256   25.889248
  77 C     6.0000    0    12.011   39.344098   49.000599   25.586892
  78 C     6.0000    0    12.011   41.706256   47.413229   26.588447
  79 C     6.0000    0    12.011   40.666906   44.654229   27.419926
  80 H     1.0000    0     1.008   37.095324   42.991270   26.361680
  81 H     1.0000    0     1.008   36.887454   44.843201   29.177372
  82 H     1.0000    0     1.008   35.810310   48.150222   27.287645
  83 H     1.0000    0     1.008   36.131564   46.827414   24.056214
  84 H     1.0000    0     1.008   38.909461   50.606866   26.758522
  85 H     1.0000    0     1.008   39.362995   49.775386   23.583782
  86 H     1.0000    0     1.008   42.386557   48.225811   28.345892
  87 H     1.0000    0     1.008   43.218037   47.639996   25.284536
  88 H     1.0000    0     1.008   41.385002   44.181797   29.252961
  89 H     1.0000    0     1.008   41.536180   43.104653   26.286091

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.624007389146     0.00000000     0.00000000
 C      2   1   0     1.589905657578   105.14534123     0.00000000
 C      3   2   1     1.500433270759   111.03077966     2.80569986
 C      4   3   2     1.514331535695   108.07070053     1.36297880
 H      1   2   3     1.099454410151   116.00994837   241.43333152
 H      1   2   3     1.111980215651   108.52311723   121.44549454
 H      2   1   3     1.133843022645   117.49825346   235.12906369
 H      2   1   3     1.095582037093   105.56419161   114.43103732
 H      3   2   1     1.075685827740   111.37745874   243.36950563
 H      3   2   1     1.087795936745   110.82640474   127.48862489
 H      4   3   2     1.102633211907   109.54191494   232.57870944
 H      4   3   2     1.152822622956   108.87581626   116.27097179
 H      5   4   3     1.102088925632   102.26724060   239.42377454
 H      5   4   3     1.094714574672   106.13880568   121.99564160
 C      9   2   1     3.236417772785   119.59628518   146.45307032
 C     16   9   2     1.543048929879    64.93079706   252.06706208
 C     17  16   9     1.567258753365   102.39741244   296.21420290
 C     18  17  16     1.546285872664   110.44187878     8.50277473
 C     19  18  17     1.482599069202   107.78915396   356.46196472
 H     16   9   2     1.127164584256    72.58178651     9.95054871
 H     16   9   2     1.083143573124   174.60911624   295.99454684
 H     17  16   9     1.052235715037   108.94741764   175.49671172
 H     17  16   9     1.066114440386   114.54218380    62.14953246
 H     18  17  16     1.139298029490   110.24254760   244.59138011
 H     18  17  16     1.076754382392   112.99338378   129.31525337
 H     19  18  17     1.065363787633   106.84946950   235.50751619
 H     19  18  17     1.129645962238   107.09599912   112.26243321
 H     20  19  18     1.058820098034   113.75262998   234.58292380
 H     20  19  18     1.113822247937   113.22126589   110.83486100
 C     29  20  19     3.301196752694   109.50209300   204.05041087
 C     31  29  20     1.544053107895    91.59299640   314.85213695
 C     32  31  29     1.548257084595   108.32707391   101.61205238
 C     33  32  31     1.581138830084   106.03012504     0.82482161
 C     31  29  20     1.486842291570   108.52529544    64.19650507
 H     31  29  20     1.104264461078   130.13525696   192.32459195
 H     31  29  20     1.050000000000    25.80895681   149.08255453
 H     32  31  29     1.112249971904   109.09805135   339.94888440
 H     32  31  29     1.091146186356   110.29590615   218.87762205
 H     33  32  31     1.134944932585   102.71969470   250.81419627
 H     33  32  31     1.085403150908   116.53322999   129.38678094
 H     34  33  32     1.088714838697   115.18012162   254.83814323
 H     34  33  32     1.120044641967   111.46335727   131.42538772
 H     35  31  29     1.129513169467   112.21662612    29.35664742
 H     35  31  29     1.069859803900   114.09461440   155.42355058
 C     28  19  18     2.780557498057   129.79729997   126.69141697
 C     46  28  19     1.525417975507    88.19904211   298.94024876
 C     47  46  28     1.529084693534   108.24605629   290.14647138
 C     48  47  46     1.599187293596   106.76164128     5.35319771
 C     46  28  19     1.501665741768    71.84541436   187.68955870
 H     46  28  19     1.089219904335    52.62671180    51.37680306
 H     46  28  19     1.067988763986   154.61132648    92.02804282
 H     47  46  28     1.097861557757   114.53061432   167.78624286
 H     47  46  28     1.091833320613   103.92125297    48.71922257
 H     48  47  46     1.051522705413   113.17649581   246.77947071
 H     48  47  46     1.042928568983   111.43556250   123.96630120
 H     49  48  47     1.091192008768   112.90608693   236.25908943
 H     49  48  47     1.093480681128   112.95502032   115.32692310
 H     50  46  28     1.113058848399   111.77342320   195.30411091
 H     50  46  28     1.076336378647   114.12394370   322.66188965
 C     44  35  31     3.364134361169   127.83731468   191.74700929
 C     61  44  35     1.551096386431   123.56770049   249.88046459
 C     62  61  44     1.528692251567   109.15671692   245.92251801
 C     63  62  61     1.564416824251   107.42361185     3.86824187
 C     64  63  62     1.545153714036   108.32489707   350.08927030
 H     61  44  35     1.122319027728     9.86554421   288.37740682
 H     61  44  35     1.087979779224   106.43588935    18.72554924
 H     62  61  44     1.053375526581   106.89360370   124.16947511
 H     62  61  44     1.057780695608   103.48856422     5.06201903
 H     63  62  61     1.132475165291   113.47413442   240.29958288
 H     63  62  61     1.126454615153   109.87401428   125.26567623
 H     64  63  62     1.042401074443   119.15665926   223.46749574
 H     64  63  62     1.102225022398   107.08173879   108.67258621
 H     65  64  63     1.114854250564   109.23477791   250.63856908
 H     65  64  63     1.072660244439   110.95675745   132.54071599
 C     56  48  47     3.302862394954   137.57731445   182.29286152
 C     76  56  48     1.584329511181    73.84230728   269.33469739
 C     77  76  56     1.524893438900   112.92065782    73.02079912
 C     78  77  76     1.596558799418   104.58580929     6.76412783
 C     76  56  48     1.520953648209    89.58369382    15.18343766
 H     76  56  48     1.098635517358   155.52195520   159.00570410
 H     76  56  48     1.094166349327    47.44196706   139.46164067
 H     77  76  56     1.118078709215   101.25712376   320.22890160
 H     77  76  56     1.115840490393   111.38083111   200.63475363
 H     78  77  76     1.076940109755   105.03837989   247.51270705
 H     78  77  76     1.136573798748   109.09233900   135.71077401
 H     79  78  77     1.086001841619   109.60252550   248.88493072
 H     79  78  77     1.063249735481   108.31724339   134.65204135
 H     80  76  56     1.071354283139   112.78668984    60.45317916
 H     80  76  56     1.115347479488   113.83799262   173.17582549

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     3.068929204950     0.00000000     0.00000000
 C      2   1   0     3.004486271595   105.14534123     0.00000000
 C      3   2   1     2.835407963958   111.03077966     2.80569986
 C      4   3   2     2.861671878424   108.07070053     1.36297880
 H      1   2   3     2.077667731917   116.00994837   241.43333152
 H      1   2   3     2.101338073920   108.52311723   121.44549454
 H      2   1   3     2.142652791656   117.49825346   235.12906369
 H      2   1   3     2.070350007349   105.56419161   114.43103732
 H      3   2   1     2.032751620568   111.37745874   243.36950563
 H      3   2   1     2.055636410041   110.82640474   127.48862489
 H      4   3   2     2.083674796670   109.54191494   232.57870944
 H      4   3   2     2.178519038376   108.87581626   116.27097179
 H      5   4   3     2.082646244671   102.26724060   239.42377454
 H      5   4   3     2.068710740943   106.13880568   121.99564160
 C      9   2   1     6.115943245519   119.59628518   146.45307032
 C     16   9   2     2.915939888711    64.93079706   252.06706208
 C     17  16   9     2.961689824851   102.39741244   296.21420290
 C     18  17  16     2.922056824086   110.44187878     8.50277473
 C     19  18  17     2.801706207199   107.78915396   356.46196472
 H     16   9   2     2.130032372098    72.58178651     9.95054871
 H     16   9   2     2.046844716921   174.60911624   295.99454684
 H     17  16   9     1.988437329751   108.94741764   175.49671172
 H     17  16   9     2.014664319749   114.54218380    62.14953246
 H     18  17  16     2.152961260652   110.24254760   244.59138011
 H     18  17  16     2.034770896220   112.99338378   129.31525337
 H     19  18  17     2.013245791624   106.84946950   235.50751619
 H     19  18  17     2.134721496919   107.09599912   112.26243321
 H     20  19  18     2.000880010375   113.75262998   234.58292380
 H     20  19  18     2.104819010470   113.22126589   110.83486100
 C     29  20  19     6.238357776783   109.50209300   204.05041087
 C     31  29  20     2.917837510151    91.59299640   314.85213695
 C     32  31  29     2.925781874789   108.32707391   101.61205238
 C     33  32  31     2.987919368568   106.03012504     0.82482161
 C     31  29  20     2.809724735398   108.52529544    64.19650507
 H     31  29  20     2.086757410860   130.13525696   192.32459195
 H     31  29  20     1.984212440617    25.80895681   149.08255453
 H     32  31  29     2.101847839360   109.09805135   339.94888440
 H     32  31  29     2.061967464286   110.29590615   218.87762205
 H     33  32  31     2.144735099667   102.71969470   250.81419627
 H     33  32  31     2.051114700110   116.53322999   129.38678094
 H     34  33  32     2.057372883074   115.18012162   254.83814323
 H     34  33  32     2.116577631084   111.46335727   131.42538772
 H     35  31  29     2.134470554951   112.21662612    29.35664742
 H     35  31  29     2.021742031061   114.09461440   155.42355058
 C     28  19  18     5.254492170949   129.79729997   126.69141697
 C     46  28  19     2.882622213469    88.19904211   298.94024876
 C     47  46  28     2.889551306350   108.24605629   290.14647138
 C     48  47  46     3.022026021744   106.76164128     5.35319771
 C     46  28  19     2.837736996633    71.84541436   187.68955870
 H     46  28  19     2.058327318809    52.62671180    51.37680306
 H     46  28  19     2.018206278038   154.61132648    92.02804282
 H     47  46  28     2.074657677120   114.53061432   167.78624286
 H     47  46  28     2.063265959848   103.92125297    48.71922257
 H     48  47  46     1.987089936831   113.17649581   246.77947071
 H     48  47  46     1.970849372619   111.43556250   123.96630120
 H     49  48  47     2.062054056096   112.90608693   236.25908943
 H     49  48  47     2.066379020065   112.95502032   115.32692310
 H     50  46  28     2.103376394412   111.77342320   195.30411091
 H     50  46  28     2.033980983620   114.12394370   322.66188965
 C     44  35  31     6.357292620324   127.83731468   191.74700929
 C     61  44  35     2.931147377670   123.56770049   249.88046459
 C     62  61  44     2.888809698508   109.15671692   245.92251801
 C     63  62  61     2.956319357133   107.42361185     3.86824187
 C     64  63  62     2.919917354340   108.32489707   350.08927030
 H     61  44  35     2.120875597294     9.86554421   288.37740682
 H     61  44  35     2.055983821977   106.43588935    18.72554924
 H     62  61  44     1.990591261413   106.89360370   124.16947511
 H     62  61  44     1.998915824447   103.48856422     5.06201903
 H     63  62  61     2.140067915866   113.47413442   240.29958288
 H     63  62  61     2.128690724931   109.87401428   125.26567623
 H     64  63  62     1.969852552403   119.15665926   223.46749574
 H     64  63  62     2.082903430287   107.08173879   108.67258621
 H     65  64  63     2.106769212803   109.23477791   250.63856908
 H     65  64  63     2.027034096735   110.95675745   132.54071599
 C     56  48  47     6.241505384490   137.57731445   182.29286152
 C     76  56  48     2.993948882022    73.84230728   269.33469739
 C     77  76  56     2.881630982934   112.92065782    73.02079912
 C     78  77  76     3.017058887603   104.58580929     6.76412783
 C     76  56  48     2.874185857503    89.58369382    15.18343766
 H     76  56  48     2.076120248805   155.52195520   159.00570410
 H     76  56  48     2.067674745181    47.44196706   139.46164067
 H     77  76  56     2.112862556585   101.25712376   320.22890160
 H     77  76  56     2.108632935983   111.38083111   200.63475363
 H     78  77  76     2.035121870073   105.03837989   247.51270705
 H     78  77  76     2.147813210624   109.09233900   135.71077401
 H     79  78  77     2.052246061594   109.60252550   248.88493072
 H     79  78  77     2.009250812023   108.31724339   134.65204135
 H     80  76  56     2.024566187536   112.78668984    60.45317916
 H     80  76  56     2.107701280391   113.83799262   173.17582549

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     95163
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    173136
          la=0 lb=0:  33030 shell pairs
          la=1 lb=0:  29773 shell pairs
          la=1 lb=1:   6825 shell pairs
          la=2 lb=0:  11195 shell pairs
          la=2 lb=1:   5055 shell pairs
          la=2 lb=2:    973 shell pairs
          la=3 lb=0:   5072 shell pairs
          la=3 lb=1:   2240 shell pairs
          la=3 lb=2:    828 shell pairs
          la=3 lb=3:    172 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3187.681150945614 Eh

SHARK setup successfully completed in   3.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 131.7 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            ....   3187.6811509456 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                        ... 3.553e-05
Time for diagonalization                   ...    0.251 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.325 sec
Total time needed                          ...    0.587 sec

Time for model grid setup =    0.948 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.3 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 (   3.2 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                  ...    46397
Total number of batches                      ...      779
Average number of points per batch           ...       59
Average number of grid points per atom       ...      516
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                  ...    94305
Total number of batches                      ...     1516
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1048
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                  ...   202792
Total number of batches                      ...     3215
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2253
UseSFitting                                  ... on

Time for X-Grid setup             =    4.753 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4624853456   0.000000000000 0.03971753  0.00045061  0.2222570 0.7000
  1  -1170.0764111955  -0.613925849892 0.03138311  0.00036212  0.1635444 0.7000
                               ***Turning on DIIS***
  2  -1170.4405250965  -0.364113900951 0.02305623  0.00024646  0.1209212 0.7000
  3  -1174.7503039840  -4.309778887523 0.05799293  0.00056458  0.0891007 0.0000
  4  -1170.9836743586   3.766629625437 0.00645268  0.00009691  0.0080490 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  -1171.21366799  -0.2299936345  0.001002  0.001002  0.002419  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18878040   0.0248875969  0.000391  0.000489  0.003598  0.000048
  7  -1171.18890624  -0.0001258434  0.000148  0.000287  0.001272  0.000016
  8  -1171.18892538  -0.0000191390  0.000049  0.000048  0.000406  0.000005
  9  -1171.18892658  -0.0000012064  0.000010  0.000011  0.000053  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.466829323 Eh
New exchange energy                            =   -177.466798743 Eh
Exchange energy change after final integration =      0.000030580 Eh
Total energy after final integration           =  -1171.188895990 Eh
Final COS-X integration done in                =    50.163 sec

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

Total Energy       :        -1171.18889599 Eh          -31869.67008 eV

Components:
Nuclear Repulsion  :         3187.68115095 Eh           86741.21396 eV
Electronic Energy  :        -4358.87004694 Eh         -118610.88404 eV
One Electron Energy:        -7928.27074819 Eh         -215739.21503 eV
Two Electron Energy:         3569.40070125 Eh           97128.33099 eV
Max COSX asymmetry :            0.00000644 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2341.46337185 Eh          -63714.45753 eV
Kinetic Energy     :         1170.27447586 Eh           31844.78745 eV
Virial Ratio       :            2.00078137


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

  Last Energy change         ...    1.4577e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.8874e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5000e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1592e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2500e-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     -11.227668      -305.5204 
   1   2.0000     -11.226927      -305.5002 
   2   2.0000     -11.220035      -305.3127 
   3   2.0000     -11.216457      -305.2153 
   4   2.0000     -11.216054      -305.2043 
   5   2.0000     -11.215819      -305.1980 
   6   2.0000     -11.215309      -305.1841 
   7   2.0000     -11.213764      -305.1420 
   8   2.0000     -11.212926      -305.1192 
   9   2.0000     -11.212668      -305.1122 
  10   2.0000     -11.211997      -305.0940 
  11   2.0000     -11.211749      -305.0872 
  12   2.0000     -11.211644      -305.0843 
  13   2.0000     -11.211279      -305.0744 
  14   2.0000     -11.211222      -305.0729 
  15   2.0000     -11.209907      -305.0371 
  16   2.0000     -11.209666      -305.0305 
  17   2.0000     -11.209033      -305.0133 
  18   2.0000     -11.208772      -305.0062 
  19   2.0000     -11.208331      -304.9942 
  20   2.0000     -11.207469      -304.9707 
  21   2.0000     -11.205669      -304.9218 
  22   2.0000     -11.204918      -304.9013 
  23   2.0000     -11.204721      -304.8960 
  24   2.0000     -11.204578      -304.8921 
  25   2.0000     -11.201920      -304.8197 
  26   2.0000     -11.200998      -304.7946 
  27   2.0000     -11.200627      -304.7845 
  28   2.0000     -11.200116      -304.7706 
  29   2.0000     -11.199895      -304.7646 
  30   2.0000      -1.112679       -30.2775 
  31   2.0000      -1.108994       -30.1773 
  32   2.0000      -1.107343       -30.1323 
  33   2.0000      -1.096886       -29.8478 
  34   2.0000      -1.096101       -29.8264 
  35   2.0000      -1.090344       -29.6698 
  36   2.0000      -0.973641       -26.4941 
  37   2.0000      -0.969363       -26.3777 
  38   2.0000      -0.964175       -26.2365 
  39   2.0000      -0.963245       -26.2112 
  40   2.0000      -0.961650       -26.1678 
  41   2.0000      -0.961253       -26.1570 
  42   2.0000      -0.956742       -26.0343 
  43   2.0000      -0.954483       -25.9728 
  44   2.0000      -0.952544       -25.9200 
  45   2.0000      -0.952189       -25.9104 
  46   2.0000      -0.947017       -25.7696 
  47   2.0000      -0.943047       -25.6616 
  48   2.0000      -0.783529       -21.3209 
  49   2.0000      -0.781509       -21.2659 
  50   2.0000      -0.780396       -21.2357 
  51   2.0000      -0.778662       -21.1885 
  52   2.0000      -0.771893       -21.0043 
  53   2.0000      -0.771110       -20.9830 
  54   2.0000      -0.766810       -20.8660 
  55   2.0000      -0.765947       -20.8425 
  56   2.0000      -0.762526       -20.7494 
  57   2.0000      -0.753057       -20.4917 
  58   2.0000      -0.752130       -20.4665 
  59   2.0000      -0.749965       -20.4076 
  60   2.0000      -0.675387       -18.3782 
  61   2.0000      -0.661963       -18.0129 
  62   2.0000      -0.659963       -17.9585 
  63   2.0000      -0.656201       -17.8561 
  64   2.0000      -0.650561       -17.7027 
  65   2.0000      -0.646050       -17.5799 
  66   2.0000      -0.638667       -17.3790 
  67   2.0000      -0.633465       -17.2375 
  68   2.0000      -0.630192       -17.1484 
  69   2.0000      -0.627002       -17.0616 
  70   2.0000      -0.625923       -17.0322 
  71   2.0000      -0.623420       -16.9641 
  72   2.0000      -0.590607       -16.0712 
  73   2.0000      -0.585596       -15.9349 
  74   2.0000      -0.580213       -15.7884 
  75   2.0000      -0.577474       -15.7139 
  76   2.0000      -0.576268       -15.6811 
  77   2.0000      -0.570292       -15.5184 
  78   2.0000      -0.569543       -15.4980 
  79   2.0000      -0.567033       -15.4297 
  80   2.0000      -0.564414       -15.3585 
  81   2.0000      -0.563653       -15.3378 
  82   2.0000      -0.560803       -15.2602 
  83   2.0000      -0.556470       -15.1423 
  84   2.0000      -0.489586       -13.3223 
  85   2.0000      -0.487564       -13.2673 
  86   2.0000      -0.484739       -13.1904 
  87   2.0000      -0.484290       -13.1782 
  88   2.0000      -0.483776       -13.1642 
  89   2.0000      -0.483462       -13.1557 
  90   2.0000      -0.481121       -13.0920 
  91   2.0000      -0.479482       -13.0474 
  92   2.0000      -0.475409       -12.9365 
  93   2.0000      -0.472036       -12.8448 
  94   2.0000      -0.470806       -12.8113 
  95   2.0000      -0.469894       -12.7865 
  96   2.0000      -0.466649       -12.6982 
  97   2.0000      -0.465964       -12.6795 
  98   2.0000      -0.464204       -12.6316 
  99   2.0000      -0.463151       -12.6030 
 100   2.0000      -0.461672       -12.5627 
 101   2.0000      -0.459032       -12.4909 
 102   2.0000      -0.457654       -12.4534 
 103   2.0000      -0.455752       -12.4016 
 104   2.0000      -0.453811       -12.3488 
 105   2.0000      -0.452449       -12.3118 
 106   2.0000      -0.451659       -12.2903 
 107   2.0000      -0.448821       -12.2130 
 108   2.0000      -0.446132       -12.1399 
 109   2.0000      -0.444345       -12.0912 
 110   2.0000      -0.443318       -12.0633 
 111   2.0000      -0.441068       -12.0021 
 112   2.0000      -0.439545       -11.9606 
 113   2.0000      -0.437199       -11.8968 
 114   2.0000      -0.435903       -11.8615 
 115   2.0000      -0.433310       -11.7910 
 116   2.0000      -0.431656       -11.7460 
 117   2.0000      -0.431088       -11.7305 
 118   2.0000      -0.428962       -11.6727 
 119   2.0000      -0.426614       -11.6088 
 120   0.0000       0.113188         3.0800 
 121   0.0000       0.129391         3.5209 
 122   0.0000       0.132891         3.6161 
 123   0.0000       0.137266         3.7352 
 124   0.0000       0.146406         3.9839 
 125   0.0000       0.146771         3.9938 
 126   0.0000       0.151093         4.1114 
 127   0.0000       0.152937         4.1616 
 128   0.0000       0.159345         4.3360 
 129   0.0000       0.162341         4.4175 
 130   0.0000       0.164799         4.4844 
 131   0.0000       0.168041         4.5726 
 132   0.0000       0.172564         4.6957 
 133   0.0000       0.175530         4.7764 
 134   0.0000       0.179104         4.8737 
 135   0.0000       0.180313         4.9066 
 136   0.0000       0.185682         5.0527 
 137   0.0000       0.188095         5.1183 
 138   0.0000       0.190025         5.1709 
 139   0.0000       0.192319         5.2333 
 140   0.0000       0.194952         5.3049 
 141   0.0000       0.197775         5.3817 
 142   0.0000       0.198266         5.3951 
 143   0.0000       0.200974         5.4688 
 144   0.0000       0.205342         5.5876 
 145   0.0000       0.207064         5.6345 
 146   0.0000       0.208216         5.6658 
 147   0.0000       0.215039         5.8515 
 148   0.0000       0.218500         5.9457 
 149   0.0000       0.221185         6.0187 
 150   0.0000       0.222871         6.0646 
 151   0.0000       0.226670         6.1680 
 152   0.0000       0.228773         6.2252 
 153   0.0000       0.235982         6.4214 
 154   0.0000       0.243947         6.6381 
 155   0.0000       0.245476         6.6797 
 156   0.0000       0.249111         6.7787 
 157   0.0000       0.252563         6.8726 
 158   0.0000       0.254305         6.9200 
 159   0.0000       0.256457         6.9786 
 160   0.0000       0.263005         7.1567 
 161   0.0000       0.265428         7.2227 
 162   0.0000       0.266687         7.2569 
 163   0.0000       0.269615         7.3366 
 164   0.0000       0.270377         7.3573 
 165   0.0000       0.276222         7.5164 
 166   0.0000       0.278043         7.5659 
 167   0.0000       0.279342         7.6013 
 168   0.0000       0.280813         7.6413 
 169   0.0000       0.281266         7.6536 
 170   0.0000       0.284215         7.7339 
 171   0.0000       0.284915         7.7529 
 172   0.0000       0.288895         7.8612 
 173   0.0000       0.290580         7.9071 
 174   0.0000       0.292906         7.9704 
 175   0.0000       0.295671         8.0456 
 176   0.0000       0.296892         8.0788 
 177   0.0000       0.300745         8.1837 
 178   0.0000       0.304769         8.2932 
 179   0.0000       0.306338         8.3359 
 180   0.0000       0.309782         8.4296 
 181   0.0000       0.311216         8.4686 
 182   0.0000       0.314370         8.5544 
 183   0.0000       0.314973         8.5709 
 184   0.0000       0.320559         8.7229 
 185   0.0000       0.324011         8.8168 
 186   0.0000       0.324435         8.8283 
 187   0.0000       0.328503         8.9390 
 188   0.0000       0.329839         8.9754 
 189   0.0000       0.330828         9.0023 
 190   0.0000       0.335712         9.1352 
 191   0.0000       0.337990         9.1972 
 192   0.0000       0.342382         9.3167 
 193   0.0000       0.345059         9.3895 
 194   0.0000       0.347632         9.4595 
 195   0.0000       0.351645         9.5687 
 196   0.0000       0.354316         9.6414 
 197   0.0000       0.359624         9.7859 
 198   0.0000       0.359794         9.7905 
 199   0.0000       0.364966         9.9312 
 200   0.0000       0.366065         9.9611 
 201   0.0000       0.368873        10.0375 
 202   0.0000       0.375577        10.2200 
 203   0.0000       0.377783        10.2800 
 204   0.0000       0.381261        10.3746 
 205   0.0000       0.385199        10.4818 
 206   0.0000       0.386920        10.5286 
 207   0.0000       0.387518        10.5449 
 208   0.0000       0.394644        10.7388 
 209   0.0000       0.398788        10.8516 
 210   0.0000       0.405677        11.0390 
 211   0.0000       0.406329        11.0568 
 212   0.0000       0.410015        11.1571 
 213   0.0000       0.414013        11.2659 
 214   0.0000       0.416592        11.3360 
 215   0.0000       0.418873        11.3981 
 216   0.0000       0.420873        11.4525 
 217   0.0000       0.426399        11.6029 
 218   0.0000       0.432302        11.7635 
 219   0.0000       0.434548        11.8247 
 220   0.0000       0.436369        11.8742 
 221   0.0000       0.439335        11.9549 
 222   0.0000       0.443298        12.0628 
 223   0.0000       0.446632        12.1535 
 224   0.0000       0.449113        12.2210 
 225   0.0000       0.454425        12.3655 
 226   0.0000       0.456078        12.4105 
 227   0.0000       0.460142        12.5211 
 228   0.0000       0.462556        12.5868 
 229   0.0000       0.468807        12.7569 
 230   0.0000       0.472419        12.8552 
 231   0.0000       0.478309        13.0155 
 232   0.0000       0.480596        13.0777 
 233   0.0000       0.483024        13.1438 
 234   0.0000       0.489951        13.3322 
 235   0.0000       0.491168        13.3654 
 236   0.0000       0.494016        13.4428 
 237   0.0000       0.501002        13.6330 
 238   0.0000       0.504252        13.7214 
 239   0.0000       0.508656        13.8412 
 240   0.0000       0.513108        13.9624 
 241   0.0000       0.516825        14.0635 
 242   0.0000       0.518085        14.0978 
 243   0.0000       0.522589        14.2204 
 244   0.0000       0.524720        14.2783 
 245   0.0000       0.526673        14.3315 
 246   0.0000       0.528380        14.3780 
 247   0.0000       0.532208        14.4821 
 248   0.0000       0.534360        14.5407 
 249   0.0000       0.535528        14.5725 
 250   0.0000       0.539987        14.6938 
 251   0.0000       0.543939        14.8013 
 252   0.0000       0.547574        14.9002 
 253   0.0000       0.548581        14.9276 
 254   0.0000       0.550632        14.9835 
 255   0.0000       0.555709        15.1216 
 256   0.0000       0.557402        15.1677 
 257   0.0000       0.561788        15.2870 
 258   0.0000       0.564448        15.3594 
 259   0.0000       0.567322        15.4376 
 260   0.0000       0.568438        15.4680 
 261   0.0000       0.571194        15.5430 
 262   0.0000       0.571849        15.5608 
 263   0.0000       0.576936        15.6992 
 264   0.0000       0.578177        15.7330 
 265   0.0000       0.579867        15.7790 
 266   0.0000       0.582160        15.8414 
 267   0.0000       0.583403        15.8752 
 268   0.0000       0.587365        15.9830 
 269   0.0000       0.589009        16.0277 
 270   0.0000       0.592205        16.1147 
 271   0.0000       0.594994        16.1906 
 272   0.0000       0.596992        16.2450 
 273   0.0000       0.597510        16.2591 
 274   0.0000       0.598664        16.2905 
 275   0.0000       0.601486        16.3673 
 276   0.0000       0.602535        16.3958 
 277   0.0000       0.603966        16.4347 
 278   0.0000       0.605748        16.4832 
 279   0.0000       0.608393        16.5552 
 280   0.0000       0.610296        16.6070 
 281   0.0000       0.611589        16.6422 
 282   0.0000       0.613661        16.6986 
 283   0.0000       0.617012        16.7897 
 284   0.0000       0.617826        16.8119 
 285   0.0000       0.619608        16.8604 
 286   0.0000       0.621644        16.9158 
 287   0.0000       0.622904        16.9501 
 288   0.0000       0.628064        17.0905 
 289   0.0000       0.631382        17.1808 
 290   0.0000       0.632692        17.2164 
 291   0.0000       0.635441        17.2912 
 292   0.0000       0.636443        17.3185 
 293   0.0000       0.640605        17.4317 
 294   0.0000       0.643401        17.5078 
 295   0.0000       0.644317        17.5328 
 296   0.0000       0.645829        17.5739 
 297   0.0000       0.647695        17.6247 
 298   0.0000       0.654584        17.8121 
 299   0.0000       0.657882        17.9019 
 300   0.0000       0.660542        17.9743 
 301   0.0000       0.662216        18.0198 
 302   0.0000       0.664725        18.0881 
 303   0.0000       0.667388        18.1605 
 304   0.0000       0.671046        18.2601 
 305   0.0000       0.673110        18.3163 
 306   0.0000       0.677181        18.4270 
 307   0.0000       0.681694        18.5498 
 308   0.0000       0.682210        18.5639 
 309   0.0000       0.685756        18.6604 
 310   0.0000       0.686980        18.6937 
 311   0.0000       0.689725        18.7684 
 312   0.0000       0.691134        18.8067 
 313   0.0000       0.695433        18.9237 
 314   0.0000       0.696796        18.9608 
 315   0.0000       0.699378        19.0310 
 316   0.0000       0.702445        19.1145 
 317   0.0000       0.703429        19.1413 
 318   0.0000       0.704011        19.1571 
 319   0.0000       0.707227        19.2446 
 320   0.0000       0.710389        19.3307 
 321   0.0000       0.712187        19.3796 
 322   0.0000       0.715665        19.4742 
 323   0.0000       0.718490        19.5511 
 324   0.0000       0.719436        19.5769 
 325   0.0000       0.723417        19.6852 
 326   0.0000       0.724168        19.7056 
 327   0.0000       0.728462        19.8225 
 328   0.0000       0.731387        19.9020 
 329   0.0000       0.734843        19.9961 
 330   0.0000       0.735841        20.0233 
 331   0.0000       0.738335        20.0911 
 332   0.0000       0.739453        20.1215 
 333   0.0000       0.741819        20.1859 
 334   0.0000       0.746123        20.3030 
 335   0.0000       0.749676        20.3997 
 336   0.0000       0.753891        20.5144 
 337   0.0000       0.757981        20.6257 
 338   0.0000       0.759299        20.6616 
 339   0.0000       0.765056        20.8182 
 340   0.0000       0.769641        20.9430 
 341   0.0000       0.773269        21.0417 
 342   0.0000       0.774826        21.0841 
 343   0.0000       0.782156        21.2835 
 344   0.0000       0.786284        21.3959 
 345   0.0000       0.789014        21.4701 
 346   0.0000       0.793455        21.5910 
 347   0.0000       0.796006        21.6604 
 348   0.0000       0.802447        21.8357 
 349   0.0000       0.807321        21.9683 
 350   0.0000       0.815060        22.1789 
 351   0.0000       0.817683        22.2503 
 352   0.0000       0.821418        22.3519 
 353   0.0000       0.826950        22.5025 
 354   0.0000       0.827666        22.5219 
 355   0.0000       0.830595        22.6017 
 356   0.0000       0.837658        22.7938 
 357   0.0000       0.840188        22.8627 
 358   0.0000       0.841198        22.8902 
 359   0.0000       0.848076        23.0773 
 360   0.0000       0.854303        23.2468 
 361   0.0000       0.855699        23.2847 
 362   0.0000       0.856899        23.3174 
 363   0.0000       0.861925        23.4542 
 364   0.0000       0.869707        23.6659 
 365   0.0000       0.871099        23.7038 
 366   0.0000       0.875921        23.8350 
 367   0.0000       0.879364        23.9287 
 368   0.0000       0.886742        24.1295 
 369   0.0000       0.891911        24.2701 
 370   0.0000       0.895624        24.3712 
 371   0.0000       0.905042        24.6275 
 372   0.0000       0.909835        24.7579 
 373   0.0000       0.913956        24.8700 
 374   0.0000       0.919304        25.0155 
 375   0.0000       0.921464        25.0743 
 376   0.0000       0.926344        25.2071 
 377   0.0000       0.928787        25.2736 
 378   0.0000       0.933260        25.3953 
 379   0.0000       0.939528        25.5659 
 380   0.0000       0.942521        25.6473 
 381   0.0000       0.949754        25.8441 
 382   0.0000       0.955763        26.0076 
 383   0.0000       0.958204        26.0741 
 384   0.0000       0.962272        26.1848 
 385   0.0000       0.966393        26.2969 
 386   0.0000       0.969748        26.3882 
 387   0.0000       0.984007        26.7762 
 388   0.0000       0.996571        27.1181 
 389   0.0000       1.000614        27.2281 
 390   0.0000       1.004578        27.3360 
 391   0.0000       1.007517        27.4159 
 392   0.0000       1.018213        27.7070 
 393   0.0000       1.022491        27.8234 
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 1025   0.0000       3.857140       104.9581 
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 1055   0.0000       4.019080       109.3647 
 1056   0.0000       4.024952       109.5245 
 1057   0.0000       4.034701       109.7898 
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 1064   0.0000       4.076547       110.9285 
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 1066   0.0000       4.103488       111.6616 
 1067   0.0000       4.107951       111.7830 
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 1069   0.0000       4.127306       112.3097 
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 1077   0.0000       4.160630       113.2165 
 1078   0.0000       4.164476       113.3212 
 1079   0.0000       4.167374       113.4000 
 1080   0.0000       4.171633       113.5159 
 1081   0.0000       4.177519       113.6761 
 1082   0.0000       4.184381       113.8628 
 1083   0.0000       4.188612       113.9779 
 1084   0.0000       4.195480       114.1648 
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 1086   0.0000       4.199501       114.2742 
 1087   0.0000       4.206570       114.4666 
 1088   0.0000       4.212044       114.6155 
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 1091   0.0000       4.226014       114.9957 
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 1108   0.0000       4.301150       117.0402 
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 1123   0.0000       4.380277       119.1934 
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 1125   0.0000       4.390414       119.4692 
 1126   0.0000       4.392348       119.5219 
 1127   0.0000       4.395980       119.6207 
 1128   0.0000       4.400997       119.7572 
 1129   0.0000       4.405791       119.8877 
 1130   0.0000       4.415628       120.1553 
 1131   0.0000       4.421635       120.3188 
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 1133   0.0000       4.430450       120.5587 
 1134   0.0000       4.444545       120.9422 
 1135   0.0000       4.446507       120.9956 
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 1137   0.0000       4.458700       121.3274 
 1138   0.0000       4.465432       121.5106 
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 1147   0.0000       4.515640       122.8768 
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 1150   0.0000       4.537739       123.4782 
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 1157   0.0000       4.588243       124.8525 
 1158   0.0000       4.590614       124.9170 
 1159   0.0000       4.596815       125.0857 
 1160   0.0000       4.604997       125.3083 
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 1168   0.0000       4.657572       126.7390 
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 1180   0.0000       4.724418       128.5579 
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 1186   0.0000       4.777981       130.0155 
 1187   0.0000       4.784469       130.1920 
 1188   0.0000       4.785453       130.2188 
 1189   0.0000       4.793714       130.4436 
 1190   0.0000       4.811208       130.9196 
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 1195   0.0000       4.850809       131.9972 
 1196   0.0000       4.851864       132.0259 
 1197   0.0000       4.858814       132.2150 
 1198   0.0000       4.872788       132.5953 
 1199   0.0000       4.878395       132.7479 
 1200   0.0000       4.887029       132.9828 
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 1203   0.0000       4.929939       134.1505 
 1204   0.0000       4.937481       134.3557 
 1205   0.0000       4.947693       134.6336 
 1206   0.0000       4.985804       135.6706 
 1207   0.0000       5.009247       136.3085 
 1208   0.0000       5.010717       136.3485 
 1209   0.0000       5.029088       136.8484 
 1210   0.0000       5.046749       137.3290 
 1211   0.0000       5.071906       138.0136 
 1212   0.0000       5.078989       138.2063 
 1213   0.0000       5.100516       138.7921 
 1214   0.0000       5.113773       139.1528 
 1215   0.0000       5.125921       139.4834 
 1216   0.0000       5.138588       139.8281 
 1217   0.0000       5.142679       139.9394 
 1218   0.0000       5.153674       140.2386 
 1219   0.0000       5.166790       140.5955 
 1220   0.0000       5.174571       140.8072 
 1221   0.0000       5.179174       140.9325 
 1222   0.0000       5.189402       141.2108 
 1223   0.0000       5.200992       141.5262 
 1224   0.0000       5.203048       141.5821 
 1225   0.0000       5.208495       141.7304 
 1226   0.0000       5.220478       142.0564 
 1227   0.0000       5.223079       142.1272 
 1228   0.0000       5.228162       142.2655 
 1229   0.0000       5.235250       142.4584 
 1230   0.0000       5.238293       142.5412 
 1231   0.0000       5.252071       142.9161 
 1232   0.0000       5.255807       143.0178 
 1233   0.0000       5.259429       143.1163 
 1234   0.0000       5.263503       143.2272 
 1235   0.0000       5.275216       143.5459 
 1236   0.0000       5.278765       143.6425 
 1237   0.0000       5.279739       143.6690 
 1238   0.0000       5.285471       143.8250 
 1239   0.0000       5.304660       144.3471 
 1240   0.0000       5.328428       144.9939 
 1241   0.0000       5.345184       145.4499 
 1242   0.0000       5.350954       145.6069 
 1243   0.0000       5.372623       146.1965 
 1244   0.0000       5.378891       146.3671 
 1245   0.0000       5.397316       146.8684 
 1246   0.0000       5.408928       147.1844 
 1247   0.0000       5.411783       147.2621 
 1248   0.0000       5.420080       147.4879 
 1249   0.0000       5.422213       147.5459 
 1250   0.0000       5.428153       147.7075 
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 1252   0.0000       5.445002       148.1660 
 1253   0.0000       5.455461       148.4506 
 1254   0.0000       5.460763       148.5949 
 1255   0.0000       5.468489       148.8051 
 1256   0.0000       5.477676       149.0552 
 1257   0.0000       5.492342       149.4542 
 1258   0.0000       5.503476       149.7572 
 1259   0.0000       5.525627       150.3600 
 1260   0.0000      23.291330       633.7893 
 1261   0.0000      23.305208       634.1669 
 1262   0.0000      23.313600       634.3953 
 1263   0.0000      23.356978       635.5757 
 1264   0.0000      23.455775       638.2641 
 1265   0.0000      23.500714       639.4869 
 1266   0.0000      23.543362       640.6474 
 1267   0.0000      23.564667       641.2272 
 1268   0.0000      23.569431       641.3568 
 1269   0.0000      23.590680       641.9350 
 1270   0.0000      23.597760       642.1277 
 1271   0.0000      23.603650       642.2880 
 1272   0.0000      23.619661       642.7236 
 1273   0.0000      23.622249       642.7941 
 1274   0.0000      23.638239       643.2292 
 1275   0.0000      23.659681       643.8126 
 1276   0.0000      23.671379       644.1310 
 1277   0.0000      23.673026       644.1758 
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 1279   0.0000      23.697976       644.8547 
 1280   0.0000      23.717915       645.3973 
 1281   0.0000      23.723654       645.5534 
 1282   0.0000      23.732550       645.7955 
 1283   0.0000      23.740222       646.0043 
 1284   0.0000      23.749627       646.2602 
 1285   0.0000      23.766435       646.7176 
 1286   0.0000      23.781676       647.1323 
 1287   0.0000      23.806891       647.8184 
 1288   0.0000      23.828813       648.4150 
 1289   0.0000      23.858732       649.2291 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.134243
   1 C :   -0.103029
   2 C :   -0.204049
   3 C :   -0.180193
   4 C :   -0.130026
   5 H :    0.031028
   6 H :    0.104794
   7 H :    0.105197
   8 H :   -0.016466
   9 H :    0.092794
  10 H :    0.085640
  11 H :    0.094259
  12 H :    0.073439
  13 H :    0.085121
  14 H :    0.093742
  15 C :   -0.207223
  16 C :   -0.142085
  17 C :   -0.210890
  18 C :   -0.020838
  19 C :   -0.189096
  20 H :    0.069886
  21 H :    0.098616
  22 H :    0.086640
  23 H :    0.092933
  24 H :    0.094552
  25 H :    0.082616
  26 H :    0.086702
  27 H :    0.006702
  28 H :    0.086469
  29 H :    0.067624
  30 C :   -0.118597
  31 C :   -0.159708
  32 C :   -0.159257
  33 C :   -0.185924
  34 C :   -0.173296
  35 H :    0.083942
  36 H :    0.078468
  37 H :    0.080339
  38 H :    0.083170
  39 H :    0.066646
  40 H :    0.102635
  41 H :    0.071320
  42 H :    0.089527
  43 H :    0.064874
  44 H :    0.080256
  45 C :   -0.189404
  46 C :   -0.095207
  47 C :   -0.149433
  48 C :   -0.220093
  49 C :   -0.110292
  50 H :    0.086548
  51 H :    0.091322
  52 H :    0.089541
  53 H :    0.076148
  54 H :    0.091465
  55 H :    0.062233
  56 H :    0.082292
  57 H :    0.051198
  58 H :    0.091309
  59 H :    0.032198
  60 C :   -0.153462
  61 C :   -0.106434
  62 C :   -0.177160
  63 C :   -0.162110
  64 C :   -0.190704
  65 H :    0.059671
  66 H :    0.078709
  67 H :    0.079604
  68 H :    0.083098
  69 H :    0.086869
  70 H :    0.084188
  71 H :    0.086770
  72 H :    0.071961
  73 H :    0.080339
  74 H :    0.078431
  75 C :   -0.150247
  76 C :   -0.187302
  77 C :   -0.169794
  78 C :   -0.167616
  79 C :   -0.109098
  80 H :    0.090812
  81 H :    0.075582
  82 H :    0.072650
  83 H :    0.090948
  84 H :    0.076815
  85 H :    0.096742
  86 H :    0.076505
  87 H :    0.102500
  88 H :    0.020391
  89 H :    0.086507
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.223940
   1 C :   -0.218836
   2 C :   -0.255143
   3 C :   -0.266808
   4 C :   -0.241617
   5 H :    0.111081
   6 H :    0.118229
   7 H :    0.121859
   8 H :    0.120827
   9 H :    0.119481
  10 H :    0.112946
  11 H :    0.122197
  12 H :    0.131193
  13 H :    0.128015
  14 H :    0.122763
  15 C :   -0.238652
  16 C :   -0.230457
  17 C :   -0.236140
  18 C :   -0.251646
  19 C :   -0.251016
  20 H :    0.125640
  21 H :    0.114829
  22 H :    0.112302
  23 H :    0.112930
  24 H :    0.124364
  25 H :    0.111687
  26 H :    0.122220
  27 H :    0.139980
  28 H :    0.116416
  29 H :    0.130861
  30 C :   -0.248618
  31 C :   -0.235598
  32 C :   -0.231792
  33 C :   -0.242909
  34 C :   -0.265587
  35 H :    0.130219
  36 H :    0.116739
  37 H :    0.126869
  38 H :    0.121147
  39 H :    0.127874
  40 H :    0.114641
  41 H :    0.119046
  42 H :    0.119880
  43 H :    0.125395
  44 H :    0.118115
  45 C :   -0.253469
  46 C :   -0.234341
  47 C :   -0.221526
  48 C :   -0.231778
  49 C :   -0.260401
  50 H :    0.125266
  51 H :    0.118178
  52 H :    0.122163
  53 H :    0.124669
  54 H :    0.114049
  55 H :    0.111223
  56 H :    0.116475
  57 H :    0.116288
  58 H :    0.126393
  59 H :    0.122649
  60 C :   -0.230403
  61 C :   -0.238499
  62 C :   -0.236628
  63 C :   -0.240826
  64 C :   -0.237180
  65 H :    0.120363
  66 H :    0.118229
  67 H :    0.117561
  68 H :    0.120911
  69 H :    0.122688
  70 H :    0.124418
  71 H :    0.107368
  72 H :    0.122675
  73 H :    0.121794
  74 H :    0.112793
  75 C :   -0.242295
  76 C :   -0.246164
  77 C :   -0.246635
  78 C :   -0.210763
  79 C :   -0.236885
  80 H :    0.121564
  81 H :    0.119043
  82 H :    0.125546
  83 H :    0.119683
  84 H :    0.114551
  85 H :    0.122645
  86 H :    0.118102
  87 H :    0.108857
  88 H :    0.109899
  89 H :    0.120768

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.807066  s :     2.807066
      pz      :     0.999005  p :     3.036843
      px      :     1.008414
      py      :     1.029424
      dz2     :     0.070028  d :     0.347106
      dxz     :     0.082595
      dyz     :     0.067438
      dx2y2   :     0.069413
      dxy     :     0.057631
      f0      :     0.005764  f :     0.032926
      f+1     :     0.005614
      f-1     :     0.004410
      f+2     :     0.002714
      f-2     :     0.005741
      f+3     :     0.005030
      f-3     :     0.003652
  1 C s       :     2.808451  s :     2.808451
      pz      :     0.994891  p :     3.032510
      px      :     1.010973
      py      :     1.026646
      dz2     :     0.084574  d :     0.344906
      dxz     :     0.080448
      dyz     :     0.062290
      dx2y2   :     0.049810
      dxy     :     0.067785
      f0      :     0.005868  f :     0.032970
      f+1     :     0.005977
      f-1     :     0.004409
      f+2     :     0.005615
      f-2     :     0.005232
      f+3     :     0.002215
      f-3     :     0.003654
  2 C s       :     2.771355  s :     2.771355
      pz      :     0.998545  p :     3.038736
      px      :     1.017696
      py      :     1.022496
      dz2     :     0.059104  d :     0.404275
      dxz     :     0.095987
      dyz     :     0.096450
      dx2y2   :     0.065612
      dxy     :     0.087120
      f0      :     0.005123  f :     0.040778
      f+1     :     0.008305
      f-1     :     0.004494
      f+2     :     0.005785
      f-2     :     0.005130
      f+3     :     0.008659
      f-3     :     0.003281
  3 C s       :     2.770899  s :     2.770899
      pz      :     1.014474  p :     3.021969
      px      :     1.013392
      py      :     0.994103
      dz2     :     0.102317  d :     0.428596
      dxz     :     0.117651
      dyz     :     0.066090
      dx2y2   :     0.096409
      dxy     :     0.046128
      f0      :     0.006927  f :     0.045344
      f+1     :     0.009301
      f-1     :     0.008911
      f+2     :     0.004143
      f-2     :     0.006867
      f+3     :     0.003387
      f-3     :     0.005807
  4 C s       :     2.781660  s :     2.781660
      pz      :     1.020129  p :     3.029571
      px      :     1.000564
      py      :     1.008879
      dz2     :     0.090380  d :     0.390497
      dxz     :     0.074011
      dyz     :     0.093712
      dx2y2   :     0.061801
      dxy     :     0.070593
      f0      :     0.007447  f :     0.039889
      f+1     :     0.009850
      f-1     :     0.005531
      f+2     :     0.005665
      f-2     :     0.002746
      f+3     :     0.003242
      f-3     :     0.005409
  5 H s       :     0.827494  s :     0.827494
      pz      :     0.026111  p :     0.061425
      px      :     0.016440
      py      :     0.018873
  6 H s       :     0.824296  s :     0.824296
      pz      :     0.013702  p :     0.057475
      px      :     0.011892
      py      :     0.031880
  7 H s       :     0.824068  s :     0.824068
      pz      :     0.012417  p :     0.054072
      px      :     0.012557
      py      :     0.029098
  8 H s       :     0.817986  s :     0.817986
      pz      :     0.013736  p :     0.061187
      px      :     0.027360
      py      :     0.020091
  9 H s       :     0.819283  s :     0.819283
      pz      :     0.024400  p :     0.061236
      px      :     0.015158
      py      :     0.021678
 10 H s       :     0.827111  s :     0.827111
      pz      :     0.017381  p :     0.059943
      px      :     0.018016
      py      :     0.024546
 11 H s       :     0.821379  s :     0.821379
      pz      :     0.017435  p :     0.056423
      px      :     0.024696
      py      :     0.014292
 12 H s       :     0.819587  s :     0.819587
      pz      :     0.009614  p :     0.049220
      px      :     0.009501
      py      :     0.030106
 13 H s       :     0.814301  s :     0.814301
      pz      :     0.013258  p :     0.057684
      px      :     0.026222
      py      :     0.018204
 14 H s       :     0.818092  s :     0.818092
      pz      :     0.016926  p :     0.059145
      px      :     0.011925
      py      :     0.030293
 15 C s       :     2.779591  s :     2.779591
      pz      :     1.007424  p :     3.020806
      px      :     1.019884
      py      :     0.993498
      dz2     :     0.083981  d :     0.398193
      dxz     :     0.076166
      dyz     :     0.102431
      dx2y2   :     0.056125
      dxy     :     0.079490
      f0      :     0.007407  f :     0.040063
      f+1     :     0.005121
      f-1     :     0.008182
      f+2     :     0.004124
      f-2     :     0.006539
      f+3     :     0.003675
      f-3     :     0.005015
 16 C s       :     2.766939  s :     2.766939
      pz      :     1.005056  p :     3.042566
      px      :     1.044039
      py      :     0.993472
      dz2     :     0.092034  d :     0.381484
      dxz     :     0.066165
      dyz     :     0.087843
      dx2y2   :     0.041012
      dxy     :     0.094430
      f0      :     0.006003  f :     0.039468
      f+1     :     0.006306
      f-1     :     0.009922
      f+2     :     0.004608
      f-2     :     0.004598
      f+3     :     0.003034
      f-3     :     0.004997
 17 C s       :     2.783456  s :     2.783456
      pz      :     0.998609  p :     3.022596
      px      :     1.025693
      py      :     0.998294
      dz2     :     0.058377  d :     0.391457
      dxz     :     0.101376
      dyz     :     0.094693
      dx2y2   :     0.079333
      dxy     :     0.057678
      f0      :     0.006903  f :     0.038631
      f+1     :     0.002068
      f-1     :     0.008534
      f+2     :     0.006162
      f-2     :     0.004967
      f+3     :     0.006338
      f-3     :     0.003659
 18 C s       :     2.762050  s :     2.762050
      pz      :     1.020097  p :     3.031166
      px      :     0.999910
      py      :     1.011159
      dz2     :     0.118929  d :     0.413577
      dxz     :     0.063566
      dyz     :     0.100681
      dx2y2   :     0.042103
      dxy     :     0.088298
      f0      :     0.007179  f :     0.044854
      f+1     :     0.009205
      f-1     :     0.008077
      f+2     :     0.008102
      f-2     :     0.006013
      f+3     :     0.002510
      f-3     :     0.003769
 19 C s       :     2.760360  s :     2.760360
      pz      :     1.015945  p :     3.030171
      px      :     1.010045
      py      :     1.004182
      dz2     :     0.073208  d :     0.416219
      dxz     :     0.103655
      dyz     :     0.096450
      dx2y2   :     0.080269
      dxy     :     0.062637
      f0      :     0.010670  f :     0.044266
      f+1     :     0.003292
      f-1     :     0.007442
      f+2     :     0.006079
      f-2     :     0.005975
      f+3     :     0.005739
      f-3     :     0.005070
 20 H s       :     0.821149  s :     0.821149
      pz      :     0.014401  p :     0.053212
      px      :     0.021719
      py      :     0.017092
 21 H s       :     0.824458  s :     0.824458
      pz      :     0.015727  p :     0.060713
      px      :     0.029777
      py      :     0.015209
 22 H s       :     0.822070  s :     0.822070
      pz      :     0.016664  p :     0.065628
      px      :     0.030631
      py      :     0.018333
 23 H s       :     0.823477  s :     0.823477
      pz      :     0.014886  p :     0.063593
      px      :     0.026008
      py      :     0.022699
 24 H s       :     0.823993  s :     0.823993
      pz      :     0.016853  p :     0.051643
      px      :     0.023798
      py      :     0.010992
 25 H s       :     0.826272  s :     0.826272
      pz      :     0.021862  p :     0.062041
      px      :     0.027010
      py      :     0.013169
 26 H s       :     0.815325  s :     0.815325
      pz      :     0.014001  p :     0.062454
      px      :     0.024680
      py      :     0.023773
 27 H s       :     0.806771  s :     0.806771
      pz      :     0.010758  p :     0.053249
      px      :     0.030029
      py      :     0.012462
 28 H s       :     0.819955  s :     0.819955
      pz      :     0.022094  p :     0.063629
      px      :     0.024455
      py      :     0.017080
 29 H s       :     0.814772  s :     0.814772
      pz      :     0.015275  p :     0.054367
      px      :     0.027299
      py      :     0.011793
 30 C s       :     2.758531  s :     2.758531
      pz      :     1.011781  p :     3.033468
      px      :     1.019277
      py      :     1.002410
      dz2     :     0.045750  d :     0.412008
      dxz     :     0.093694
      dyz     :     0.080207
      dx2y2   :     0.096104
      dxy     :     0.096254
      f0      :     0.003492  f :     0.044610
      f+1     :     0.006388
      f-1     :     0.005749
      f+2     :     0.004442
      f-2     :     0.005353
      f+3     :     0.011790
      f-3     :     0.007396
 31 C s       :     2.778928  s :     2.778928
      pz      :     1.017886  p :     3.025751
      px      :     1.004235
      py      :     1.003629
      dz2     :     0.046890  d :     0.390959
      dxz     :     0.084232
      dyz     :     0.073360
      dx2y2   :     0.095053
      dxy     :     0.091423
      f0      :     0.003598  f :     0.039960
      f+1     :     0.004840
      f-1     :     0.004471
      f+2     :     0.005773
      f-2     :     0.004483
      f+3     :     0.008536
      f-3     :     0.008258
 32 C s       :     2.791346  s :     2.791346
      pz      :     1.015308  p :     3.029081
      px      :     1.008701
      py      :     1.005071
      dz2     :     0.073006  d :     0.373456
      dxz     :     0.058433
      dyz     :     0.053032
      dx2y2   :     0.093938
      dxy     :     0.095048
      f0      :     0.007044  f :     0.037909
      f+1     :     0.002768
      f-1     :     0.001732
      f+2     :     0.005959
      f-2     :     0.004477
      f+3     :     0.006834
      f-3     :     0.009095
 33 C s       :     2.786156  s :     2.786156
      pz      :     1.024991  p :     3.028120
      px      :     1.004272
      py      :     0.998858
      dz2     :     0.042307  d :     0.389181
      dxz     :     0.090095
      dyz     :     0.074583
      dx2y2   :     0.090716
      dxy     :     0.091480
      f0      :     0.002503  f :     0.039451
      f+1     :     0.004215
      f-1     :     0.007458
      f+2     :     0.003680
      f-2     :     0.004728
      f+3     :     0.008825
      f-3     :     0.008042
 34 C s       :     2.764929  s :     2.764929
      pz      :     1.010425  p :     3.019049
      px      :     1.018570
      py      :     0.990054
      dz2     :     0.089682  d :     0.435431
      dxz     :     0.082075
      dyz     :     0.052368
      dx2y2   :     0.115586
      dxy     :     0.095720
      f0      :     0.006476  f :     0.046178
      f+1     :     0.004868
      f-1     :     0.001646
      f+2     :     0.008485
      f-2     :     0.007271
      f+3     :     0.010073
      f-3     :     0.007360
 35 H s       :     0.813936  s :     0.813936
      pz      :     0.026998  p :     0.055845
      px      :     0.017548
      py      :     0.011299
 36 H s       :     0.817602  s :     0.817602
      pz      :     0.024750  p :     0.065659
      px      :     0.018189
      py      :     0.022720
 37 H s       :     0.816588  s :     0.816588
      pz      :     0.029327  p :     0.056544
      px      :     0.015527
      py      :     0.011690
 38 H s       :     0.820215  s :     0.820215
      pz      :     0.023243  p :     0.058638
      px      :     0.014907
      py      :     0.020488
 39 H s       :     0.819412  s :     0.819412
      pz      :     0.030861  p :     0.052714
      px      :     0.011437
      py      :     0.010415
 40 H s       :     0.824811  s :     0.824811
      pz      :     0.018096  p :     0.060547
      px      :     0.015342
      py      :     0.027110
 41 H s       :     0.820766  s :     0.820766
      pz      :     0.025353  p :     0.060188
      px      :     0.015564
      py      :     0.019271
 42 H s       :     0.825575  s :     0.825575
      pz      :     0.021219  p :     0.054545
      px      :     0.022328
      py      :     0.010998
 43 H s       :     0.822896  s :     0.822896
      pz      :     0.015427  p :     0.051708
      px      :     0.011255
      py      :     0.025026
 44 H s       :     0.820226  s :     0.820226
      pz      :     0.033723  p :     0.061659
      px      :     0.014082
      py      :     0.013855
 45 C s       :     2.756389  s :     2.756389
      pz      :     1.000785  p :     3.032947
      px      :     1.012410
      py      :     1.019752
      dz2     :     0.070413  d :     0.419590
      dxz     :     0.114249
      dyz     :     0.080628
      dx2y2   :     0.075980
      dxy     :     0.078320
      f0      :     0.008479  f :     0.044543
      f+1     :     0.006326
      f-1     :     0.004668
      f+2     :     0.004931
      f-2     :     0.008174
      f+3     :     0.008008
      f-3     :     0.003956
 46 C s       :     2.766763  s :     2.766763
      pz      :     1.005201  p :     3.022166
      px      :     1.006925
      py      :     1.010040
      dz2     :     0.103702  d :     0.402889
      dxz     :     0.085662
      dyz     :     0.083501
      dx2y2   :     0.086871
      dxy     :     0.043153
      f0      :     0.008927  f :     0.042523
      f+1     :     0.006667
      f-1     :     0.006176
      f+2     :     0.006274
      f-2     :     0.007803
      f+3     :     0.001806
      f-3     :     0.004870
 47 C s       :     2.765535  s :     2.765535
      pz      :     1.010921  p :     3.039249
      px      :     1.007934
      py      :     1.020393
      dz2     :     0.060852  d :     0.377833
      dxz     :     0.086911
      dyz     :     0.093864
      dx2y2   :     0.049385
      dxy     :     0.086821
      f0      :     0.006168  f :     0.038910
      f+1     :     0.006072
      f-1     :     0.005791
      f+2     :     0.005192
      f-2     :     0.005762
      f+3     :     0.005529
      f-3     :     0.004396
 48 C s       :     2.782904  s :     2.782904
      pz      :     1.013988  p :     3.031746
      px      :     1.007376
      py      :     1.010381
      dz2     :     0.088312  d :     0.378851
      dxz     :     0.091978
      dyz     :     0.063436
      dx2y2   :     0.096068
      dxy     :     0.039058
      f0      :     0.006847  f :     0.038277
      f+1     :     0.005162
      f-1     :     0.008175
      f+2     :     0.004651
      f-2     :     0.005779
      f+3     :     0.003707
      f-3     :     0.003956
 49 C s       :     2.763761  s :     2.763761
      pz      :     1.013537  p :     3.036910
      px      :     1.014003
      py      :     1.009370
      dz2     :     0.085317  d :     0.415585
      dxz     :     0.065285
      dyz     :     0.102754
      dx2y2   :     0.083607
      dxy     :     0.078621
      f0      :     0.007631  f :     0.044145
      f+1     :     0.009044
      f-1     :     0.004468
      f+2     :     0.006988
      f-2     :     0.004971
      f+3     :     0.004332
      f-3     :     0.006710
 50 H s       :     0.816295  s :     0.816295
      pz      :     0.021596  p :     0.058439
      px      :     0.020607
      py      :     0.016236
 51 H s       :     0.820074  s :     0.820074
      pz      :     0.016535  p :     0.061748
      px      :     0.016537
      py      :     0.028676
 52 H s       :     0.820726  s :     0.820726
      pz      :     0.013849  p :     0.057110
      px      :     0.012041
      py      :     0.031220
 53 H s       :     0.817023  s :     0.817023
      pz      :     0.013909  p :     0.058308
      px      :     0.029249
      py      :     0.015150
 54 H s       :     0.820157  s :     0.820157
      pz      :     0.025981  p :     0.065793
      px      :     0.018774
      py      :     0.021038
 55 H s       :     0.821600  s :     0.821600
      pz      :     0.018340  p :     0.067177
      px      :     0.024252
      py      :     0.024585
 56 H s       :     0.823882  s :     0.823882
      pz      :     0.016863  p :     0.059644
      px      :     0.029513
      py      :     0.013268
 57 H s       :     0.822920  s :     0.822920
      pz      :     0.012496  p :     0.060792
      px      :     0.013030
      py      :     0.035266
 58 H s       :     0.819140  s :     0.819140
      pz      :     0.011746  p :     0.054467
      px      :     0.027218
      py      :     0.015503
 59 H s       :     0.814367  s :     0.814367
      pz      :     0.020880  p :     0.062984
      px      :     0.012473
      py      :     0.029631
 60 C s       :     2.790384  s :     2.790384
      pz      :     0.995637  p :     3.024266
      px      :     1.024327
      py      :     1.004302
      dz2     :     0.098105  d :     0.378018
      dxz     :     0.056298
      dyz     :     0.087087
      dx2y2   :     0.040427
      dxy     :     0.096101
      f0      :     0.005250  f :     0.037735
      f+1     :     0.006277
      f-1     :     0.009139
      f+2     :     0.004383
      f-2     :     0.004967
      f+3     :     0.002718
      f-3     :     0.005001
 61 C s       :     2.764399  s :     2.764399
      pz      :     1.009101  p :     3.037937
      px      :     1.024580
      py      :     1.004256
      dz2     :     0.054147  d :     0.394776
      dxz     :     0.098195
      dyz     :     0.094277
      dx2y2   :     0.090755
      dxy     :     0.057402
      f0      :     0.007208  f :     0.041387
      f+1     :     0.001244
      f-1     :     0.010165
      f+2     :     0.006455
      f-2     :     0.004530
      f+3     :     0.007703
      f-3     :     0.004083
 62 C s       :     2.789640  s :     2.789640
      pz      :     1.003779  p :     3.018016
      px      :     1.016814
      py      :     0.997423
      dz2     :     0.109139  d :     0.390217
      dxz     :     0.054504
      dyz     :     0.091830
      dx2y2   :     0.038834
      dxy     :     0.095910
      f0      :     0.005578  f :     0.038755
      f+1     :     0.007405
      f-1     :     0.007594
      f+2     :     0.006789
      f-2     :     0.005388
      f+3     :     0.002159
      f-3     :     0.003843
 63 C s       :     2.773978  s :     2.773978
      pz      :     0.998681  p :     3.037960
      px      :     1.032564
      py      :     1.006715
      dz2     :     0.076929  d :     0.390087
      dxz     :     0.080770
      dyz     :     0.094602
      dx2y2   :     0.070922
      dxy     :     0.066864
      f0      :     0.007930  f :     0.038801
      f+1     :     0.004025
      f-1     :     0.006681
      f+2     :     0.005693
      f-2     :     0.004182
      f+3     :     0.005954
      f-3     :     0.004335
 64 C s       :     2.785200  s :     2.785200
      pz      :     0.998845  p :     3.032103
      px      :     1.025247
      py      :     1.008011
      dz2     :     0.079601  d :     0.381812
      dxz     :     0.076237
      dyz     :     0.088972
      dx2y2   :     0.056675
      dxy     :     0.080326
      f0      :     0.007706  f :     0.038065
      f+1     :     0.003803
      f-1     :     0.007346
      f+2     :     0.004905
      f-2     :     0.004948
      f+3     :     0.004629
      f-3     :     0.004728
 65 H s       :     0.824312  s :     0.824312
      pz      :     0.011847  p :     0.055325
      px      :     0.027872
      py      :     0.015607
 66 H s       :     0.821818  s :     0.821818
      pz      :     0.014154  p :     0.059953
      px      :     0.024891
      py      :     0.020909
 67 H s       :     0.817792  s :     0.817792
      pz      :     0.021039  p :     0.064646
      px      :     0.028777
      py      :     0.014831
 68 H s       :     0.814980  s :     0.814980
      pz      :     0.019895  p :     0.064109
      px      :     0.029261
      py      :     0.014953
 69 H s       :     0.824525  s :     0.824525
      pz      :     0.010086  p :     0.052787
      px      :     0.027838
      py      :     0.014863
 70 H s       :     0.822168  s :     0.822168
      pz      :     0.010833  p :     0.053414
      px      :     0.020726
      py      :     0.021854
 71 H s       :     0.824686  s :     0.824686
      pz      :     0.027494  p :     0.067946
      px      :     0.024445
      py      :     0.016007
 72 H s       :     0.820177  s :     0.820177
      pz      :     0.014329  p :     0.057148
      px      :     0.028804
      py      :     0.014015
 73 H s       :     0.822803  s :     0.822803
      pz      :     0.014353  p :     0.055404
      px      :     0.026349
      py      :     0.014702
 74 H s       :     0.824613  s :     0.824613
      pz      :     0.018427  p :     0.062594
      px      :     0.027523
      py      :     0.016644
 75 C s       :     2.782741  s :     2.782741
      pz      :     1.018540  p :     3.033876
      px      :     1.014731
      py      :     1.000605
      dz2     :     0.065258  d :     0.386332
      dxz     :     0.085761
      dyz     :     0.055556
      dx2y2   :     0.094098
      dxy     :     0.085659
      f0      :     0.003836  f :     0.039346
      f+1     :     0.005342
      f-1     :     0.003722
      f+2     :     0.007052
      f-2     :     0.003611
      f+3     :     0.007310
      f-3     :     0.008473
 76 C s       :     2.791121  s :     2.791121
      pz      :     1.009097  p :     3.018814
      px      :     1.010762
      py      :     0.998954
      dz2     :     0.053535  d :     0.396718
      dxz     :     0.088674
      dyz     :     0.074201
      dx2y2   :     0.087282
      dxy     :     0.093027
      f0      :     0.003388  f :     0.039511
      f+1     :     0.004223
      f-1     :     0.006714
      f+2     :     0.003356
      f-2     :     0.007114
      f+3     :     0.007863
      f-3     :     0.006853
 77 C s       :     2.788752  s :     2.788752
      pz      :     1.018014  p :     3.038505
      px      :     1.009903
      py      :     1.010588
      dz2     :     0.063153  d :     0.380675
      dxz     :     0.056444
      dyz     :     0.079930
      dx2y2   :     0.089487
      dxy     :     0.091660
      f0      :     0.004297  f :     0.038703
      f+1     :     0.003513
      f-1     :     0.002908
      f+2     :     0.005437
      f-2     :     0.006713
      f+3     :     0.009561
      f-3     :     0.006274
 78 C s       :     2.795478  s :     2.795478
      pz      :     1.037270  p :     3.035985
      px      :     1.007326
      py      :     0.991389
      dz2     :     0.041825  d :     0.346329
      dxz     :     0.083052
      dyz     :     0.065032
      dx2y2   :     0.081815
      dxy     :     0.074605
      f0      :     0.002981  f :     0.032970
      f+1     :     0.003573
      f-1     :     0.005641
      f+2     :     0.004132
      f-2     :     0.004208
      f+3     :     0.007017
      f-3     :     0.005417
 79 C s       :     2.784992  s :     2.784992
      pz      :     1.033016  p :     3.031151
      px      :     1.016342
      py      :     0.981793
      dz2     :     0.052254  d :     0.383723
      dxz     :     0.078679
      dyz     :     0.063736
      dx2y2   :     0.088256
      dxy     :     0.100798
      f0      :     0.004405  f :     0.037020
      f+1     :     0.004092
      f-1     :     0.002443
      f+2     :     0.005827
      f-2     :     0.004949
      f+3     :     0.006357
      f-3     :     0.008948
 80 H s       :     0.820723  s :     0.820723
      pz      :     0.017045  p :     0.057713
      px      :     0.013945
      py      :     0.026724
 81 H s       :     0.822301  s :     0.822301
      pz      :     0.030259  p :     0.058656
      px      :     0.015883
      py      :     0.012514
 82 H s       :     0.819593  s :     0.819593
      pz      :     0.020622  p :     0.054861
      px      :     0.018655
      py      :     0.015584
 83 H s       :     0.825120  s :     0.825120
      pz      :     0.027710  p :     0.055197
      px      :     0.015752
      py      :     0.011734
 84 H s       :     0.823122  s :     0.823122
      pz      :     0.021325  p :     0.062328
      px      :     0.014901
      py      :     0.026101
 85 H s       :     0.824911  s :     0.824911
      pz      :     0.029616  p :     0.052444
      px      :     0.009954
      py      :     0.012873
 86 H s       :     0.820224  s :     0.820224
      pz      :     0.029891  p :     0.061674
      px      :     0.015280
      py      :     0.016503
 87 H s       :     0.825654  s :     0.825654
      pz      :     0.024685  p :     0.065490
      px      :     0.026976
      py      :     0.013829
 88 H s       :     0.825747  s :     0.825747
      pz      :     0.033213  p :     0.064354
      px      :     0.016101
      py      :     0.015040
 89 H s       :     0.823283  s :     0.823283
      pz      :     0.018845  p :     0.055949
      px      :     0.014406
      py      :     0.022698


                      *****************************
                      * 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      6.1342     6.0000    -0.1342     3.9213     3.9213     0.0000
  1 C      6.1030     6.0000    -0.1030     3.8896     3.8896     0.0000
  2 C      6.2040     6.0000    -0.2040     3.8778     3.8778     0.0000
  3 C      6.1802     6.0000    -0.1802     3.8779     3.8779     0.0000
  4 C      6.1300     6.0000    -0.1300     3.8914     3.8914     0.0000
  5 H      0.9690     1.0000     0.0310     0.9800     0.9800     0.0000
  6 H      0.8952     1.0000     0.1048     0.9720     0.9720     0.0000
  7 H      0.8948     1.0000     0.1052     0.9733     0.9733     0.0000
  8 H      1.0165     1.0000    -0.0165     1.0224     1.0224     0.0000
  9 H      0.9072     1.0000     0.0928     0.9726     0.9726     0.0000
 10 H      0.9144     1.0000     0.0856     0.9567     0.9567    -0.0000
 11 H      0.9057     1.0000     0.0943     0.9695     0.9695     0.0000
 12 H      0.9266     1.0000     0.0734     0.9724     0.9724     0.0000
 13 H      0.9149     1.0000     0.0851     0.9732     0.9732     0.0000
 14 H      0.9063     1.0000     0.0937     0.9708     0.9708     0.0000
 15 C      6.2072     6.0000    -0.2072     3.8779     3.8779    -0.0000
 16 C      6.1421     6.0000    -0.1421     3.9206     3.9206    -0.0000
 17 C      6.2109     6.0000    -0.2109     3.9019     3.9019     0.0000
 18 C      6.0208     6.0000    -0.0208     3.8490     3.8490     0.0000
 19 C      6.1891     6.0000    -0.1891     3.9391     3.9391     0.0000
 20 H      0.9301     1.0000     0.0699     0.9726     0.9726    -0.0000
 21 H      0.9014     1.0000     0.0986     0.9688     0.9688     0.0000
 22 H      0.9134     1.0000     0.0866     0.9797     0.9797    -0.0000
 23 H      0.9071     1.0000     0.0929     0.9736     0.9736    -0.0000
 24 H      0.9054     1.0000     0.0946     0.9658     0.9658     0.0000
 25 H      0.9174     1.0000     0.0826     0.9698     0.9698     0.0000
 26 H      0.9133     1.0000     0.0867     0.9736     0.9736     0.0000
 27 H      0.9933     1.0000     0.0067     1.0024     1.0024     0.0000
 28 H      0.9135     1.0000     0.0865     0.9770     0.9770     0.0000
 29 H      0.9324     1.0000     0.0676     0.9773     0.9773     0.0000
 30 C      6.1186     6.0000    -0.1186     3.9000     3.9000    -0.0000
 31 C      6.1597     6.0000    -0.1597     3.9075     3.9075    -0.0000
 32 C      6.1593     6.0000    -0.1593     3.9070     3.9070    -0.0000
 33 C      6.1859     6.0000    -0.1859     3.8614     3.8614     0.0000
 34 C      6.1733     6.0000    -0.1733     3.8512     3.8512     0.0000
 35 H      0.9161     1.0000     0.0839     0.9740     0.9740    -0.0000
 36 H      0.9215     1.0000     0.0785     0.9805     0.9805    -0.0000
 37 H      0.9197     1.0000     0.0803     0.9844     0.9844    -0.0000
 38 H      0.9168     1.0000     0.0832     0.9782     0.9782    -0.0000
 39 H      0.9334     1.0000     0.0666     0.9772     0.9772    -0.0000
 40 H      0.8974     1.0000     0.1026     0.9769     0.9769    -0.0000
 41 H      0.9287     1.0000     0.0713     0.9833     0.9833     0.0000
 42 H      0.9105     1.0000     0.0895     0.9754     0.9754     0.0000
 43 H      0.9351     1.0000     0.0649     0.9700     0.9700     0.0000
 44 H      0.9197     1.0000     0.0803     0.9732     0.9732     0.0000
 45 C      6.1894     6.0000    -0.1894     3.9428     3.9428    -0.0000
 46 C      6.0952     6.0000    -0.0952     3.9397     3.9397     0.0000
 47 C      6.1494     6.0000    -0.1494     3.9191     3.9191    -0.0000
 48 C      6.2201     6.0000    -0.2201     3.8932     3.8932     0.0000
 49 C      6.1103     6.0000    -0.1103     3.8382     3.8382    -0.0000
 50 H      0.9135     1.0000     0.0865     0.9663     0.9663     0.0000
 51 H      0.9087     1.0000     0.0913     0.9754     0.9754    -0.0000
 52 H      0.9105     1.0000     0.0895     0.9744     0.9744     0.0000
 53 H      0.9239     1.0000     0.0761     0.9765     0.9765     0.0000
 54 H      0.9085     1.0000     0.0915     0.9742     0.9742    -0.0000
 55 H      0.9378     1.0000     0.0622     0.9890     0.9890    -0.0000
 56 H      0.9177     1.0000     0.0823     0.9762     0.9762     0.0000
 57 H      0.9488     1.0000     0.0512     0.9698     0.9698     0.0000
 58 H      0.9087     1.0000     0.0913     0.9671     0.9671     0.0000
 59 H      0.9678     1.0000     0.0322     0.9917     0.9917     0.0000
 60 C      6.1535     6.0000    -0.1535     3.8775     3.8775     0.0000
 61 C      6.1064     6.0000    -0.1064     3.9146     3.9146     0.0000
 62 C      6.1772     6.0000    -0.1772     3.9190     3.9190     0.0000
 63 C      6.1621     6.0000    -0.1621     3.8784     3.8784     0.0000
 64 C      6.1907     6.0000    -0.1907     3.8707     3.8707    -0.0000
 65 H      0.9403     1.0000     0.0597     0.9908     0.9908     0.0000
 66 H      0.9213     1.0000     0.0787     0.9782     0.9782    -0.0000
 67 H      0.9204     1.0000     0.0796     0.9824     0.9824    -0.0000
 68 H      0.9169     1.0000     0.0831     0.9761     0.9761    -0.0000
 69 H      0.9131     1.0000     0.0869     0.9736     0.9736     0.0000
 70 H      0.9158     1.0000     0.0842     0.9733     0.9733    -0.0000
 71 H      0.9132     1.0000     0.0868     0.9794     0.9794     0.0000
 72 H      0.9280     1.0000     0.0720     0.9768     0.9768     0.0000
 73 H      0.9197     1.0000     0.0803     0.9776     0.9776    -0.0000
 74 H      0.9216     1.0000     0.0784     0.9697     0.9697    -0.0000
 75 C      6.1502     6.0000    -0.1502     3.8907     3.8907    -0.0000
 76 C      6.1873     6.0000    -0.1873     3.8668     3.8668     0.0000
 77 C      6.1698     6.0000    -0.1698     3.8809     3.8809     0.0000
 78 C      6.1676     6.0000    -0.1676     3.8876     3.8876     0.0000
 79 C      6.1091     6.0000    -0.1091     3.8891     3.8891     0.0000
 80 H      0.9092     1.0000     0.0908     0.9773     0.9773    -0.0000
 81 H      0.9244     1.0000     0.0756     0.9847     0.9847     0.0000
 82 H      0.9274     1.0000     0.0726     0.9698     0.9698     0.0000
 83 H      0.9091     1.0000     0.0909     0.9716     0.9716     0.0000
 84 H      0.9232     1.0000     0.0768     0.9779     0.9779     0.0000
 85 H      0.9033     1.0000     0.0967     0.9703     0.9703     0.0000
 86 H      0.9235     1.0000     0.0765     0.9765     0.9765     0.0000
 87 H      0.8975     1.0000     0.1025     0.9748     0.9748     0.0000
 88 H      0.9796     1.0000     0.0204     1.0077     1.0077     0.0000
 89 H      0.9135     1.0000     0.0865     0.9763     0.9763     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9884 B(  0-C ,  4-C ) :   0.9697 B(  0-C ,  5-H ) :   1.0013 
B(  0-C ,  6-H ) :   0.9788 B(  1-C ,  2-C ) :   0.9668 B(  1-C ,  7-H ) :   0.9792 
B(  1-C ,  8-H ) :   1.0001 B(  2-C ,  3-C ) :   0.9586 B(  2-C ,  9-H ) :   0.9886 
B(  2-C , 10-H ) :   0.9830 B(  3-C ,  4-C ) :   0.9729 B(  3-C , 11-H ) :   0.9901 
B(  3-C , 12-H ) :   0.9950 B(  4-C , 13-H ) :   0.9893 B(  4-C , 14-H ) :   0.9871 
B( 15-C , 16-C ) :   0.9737 B( 15-C , 19-C ) :   0.9700 B( 15-C , 20-H ) :   1.0022 
B( 15-C , 21-H ) :   0.9894 B( 16-C , 17-C ) :   0.9796 B( 16-C , 22-H ) :   0.9973 
B( 16-C , 23-H ) :   0.9892 B( 17-C , 18-C ) :   0.9646 B( 17-C , 24-H ) :   0.9881 
B( 17-C , 25-H ) :   0.9999 B( 18-C , 19-C ) :   0.9848 B( 18-C , 26-H ) :   0.9817 
B( 18-C , 27-H ) :   0.9885 B( 19-C , 28-H ) :   0.9887 B( 19-C , 29-H ) :   0.9963 
B( 30-C , 31-C ) :   0.9694 B( 30-C , 34-C ) :   0.9657 B( 30-C , 35-H ) :   0.9889 
B( 30-C , 36-H ) :   0.9924 B( 31-C , 32-C ) :   0.9776 B( 31-C , 37-H ) :   0.9962 
B( 31-C , 38-H ) :   0.9882 B( 32-C , 33-C ) :   0.9697 B( 32-C , 39-H ) :   0.9980 
B( 32-C , 40-H ) :   0.9823 B( 33-C , 34-C ) :   0.9406 B( 33-C , 41-H ) :   1.0006 
B( 33-C , 42-H ) :   0.9847 B( 34-C , 43-H ) :   0.9977 B( 34-C , 44-H ) :   0.9922 
B( 45-C , 46-C ) :   0.9869 B( 45-C , 49-C ) :   0.9750 B( 45-C , 50-H ) :   1.0011 
B( 45-C , 51-H ) :   0.9919 B( 46-C , 47-C ) :   0.9852 B( 46-C , 52-H ) :   0.9903 
B( 46-C , 53-H ) :   0.9992 B( 47-C , 48-C ) :   0.9728 B( 47-C , 54-H ) :   0.9903 
B( 47-C , 55-H ) :   0.9962 B( 48-C , 49-C ) :   0.9612 B( 48-C , 56-H ) :   0.9994 
B( 48-C , 57-H ) :   0.9931 B( 49-C , 58-H ) :   0.9836 B( 49-C , 59-H ) :   1.0016 
B( 60-C , 61-C ) :   0.9689 B( 60-C , 64-C ) :   0.9618 B( 60-C , 65-H ) :   0.9913 
B( 60-C , 66-H ) :   0.9985 B( 61-C , 62-C ) :   0.9879 B( 61-C , 67-H ) :   0.9940 
B( 61-C , 68-H ) :   0.9939 B( 62-C , 63-C ) :   0.9649 B( 62-C , 69-H ) :   0.9906 
B( 62-C , 70-H ) :   0.9930 B( 63-C , 64-C ) :   0.9633 B( 63-C , 71-H ) :   0.9929 
B( 63-C , 72-H ) :   0.9986 B( 64-C , 73-H ) :   0.9891 B( 64-C , 74-H ) :   0.9910 
B( 75-C , 76-C ) :   0.9633 B( 75-C , 79-C ) :   0.9695 B( 75-C , 80-H ) :   0.9836 
B( 75-C , 81-H ) :   1.0004 B( 76-C , 77-C ) :   0.9592 B( 76-C , 82-H ) :   1.0035 
B( 76-C , 83-H ) :   0.9834 B( 77-C , 78-C ) :   0.9626 B( 77-C , 84-H ) :   0.9974 
B( 77-C , 85-H ) :   0.9805 B( 78-C , 79-C ) :   0.9584 B( 78-C , 86-H ) :   1.0017 
B( 78-C , 87-H ) :   0.9840 B( 79-C , 88-H ) :   1.0179 B( 79-C , 89-H ) :   0.9783 


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

Total SCF time: 0 days 0 hours 4 min 35 sec 

Total time                  ....     275.091 sec
Sum of individual times     ....     270.800 sec  ( 98.4%)

Fock matrix formation       ....     256.206 sec  ( 93.1%)
  Split-RI-J                ....      23.805 sec  (  9.3% of F)
  Chain of spheres X        ....     231.429 sec  ( 90.3% of F)
Diagonalization             ....       2.078 sec  (  0.8%)
Density matrix formation    ....       0.315 sec  (  0.1%)
Population analysis         ....       0.527 sec  (  0.2%)
Initial guess               ....       2.256 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.737 sec  (  0.6%)
SOSCF solution              ....       1.979 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 318.6 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.128 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.796 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 (    1.844 sec)
  Aux angular momentum 1               ... done (    2.860 sec)
  Aux angular momentum 2               ... done (    3.012 sec)
  Aux angular momentum 3               ... done (    1.971 sec)
  Aux angular momentum 4               ... done (    0.821 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.801 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4221 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     0.766 sec

IA-Transformation
Memory available                       ... 4221 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     6.429 sec

  Phase 2 completed in     7.871 sec
RI-Integral transformation completed in    18.680 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 =  1277.180 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.092212376 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                  ...    23940
Total number of batches                      ...      414
Average number of points per batch           ...       57
Average number of grid points per atom       ...      266

Memory available               ... 4092.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6533e-01 (  10.5 sec)
     CP-SCF ITERATION   1:   3.5129e-02 (  10.7 sec)
     CP-SCF ITERATION   2:   7.9857e-03 (  10.8 sec)
     CP-SCF ITERATION   3:   1.7217e-03 (  10.9 sec)
     CP-SCF ITERATION   4:   5.2102e-04 (  10.9 sec)
     CP-SCF ITERATION   5:   9.5390e-05 (  10.8 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                  ...   398195
Total number of batches                      ...     6274
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4424
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 :   -0.143298
   1 C :   -0.108668
   2 C :   -0.212259
   3 C :   -0.188432
   4 C :   -0.137420
   5 H :    0.034959
   6 H :    0.108819
   7 H :    0.109183
   8 H :   -0.013792
   9 H :    0.097085
  10 H :    0.089136
  11 H :    0.098425
  12 H :    0.077151
  13 H :    0.089302
  14 H :    0.097670
  15 C :   -0.214776
  16 C :   -0.150481
  17 C :   -0.218843
  18 C :   -0.029876
  19 C :   -0.196769
  20 H :    0.073707
  21 H :    0.102713
  22 H :    0.090689
  23 H :    0.096755
  24 H :    0.098823
  25 H :    0.086321
  26 H :    0.091473
  27 H :    0.010987
  28 H :    0.090673
  29 H :    0.071742
  30 C :   -0.126542
  31 C :   -0.167895
  32 C :   -0.166992
  33 C :   -0.193603
  34 C :   -0.181179
  35 H :    0.088161
  36 H :    0.082199
  37 H :    0.084271
  38 H :    0.087232
  39 H :    0.070349
  40 H :    0.106531
  41 H :    0.075060
  42 H :    0.093444
  43 H :    0.069041
  44 H :    0.084269
  45 C :   -0.198285
  46 C :   -0.104430
  47 C :   -0.156442
  48 C :   -0.228068
  49 C :   -0.118193
  50 H :    0.090918
  51 H :    0.095377
  52 H :    0.093646
  53 H :    0.080088
  54 H :    0.095580
  55 H :    0.066149
  56 H :    0.086933
  57 H :    0.054609
  58 H :    0.095942
  59 H :    0.035576
  60 C :   -0.161461
  61 C :   -0.113691
  62 C :   -0.185601
  63 C :   -0.169211
  64 C :   -0.197554
  65 H :    0.063079
  66 H :    0.082671
  67 H :    0.083431
  68 H :    0.086871
  69 H :    0.090579
  70 H :    0.088018
  71 H :    0.090594
  72 H :    0.075721
  73 H :    0.084329
  74 H :    0.082286
  75 C :   -0.157566
  76 C :   -0.195183
  77 C :   -0.178101
  78 C :   -0.174181
  79 C :   -0.117385
  80 H :    0.094751
  81 H :    0.079279
  82 H :    0.076639
  83 H :    0.094854
  84 H :    0.080698
  85 H :    0.100649
  86 H :    0.079771
  87 H :    0.106468
  88 H :    0.024134
  89 H :    0.090369
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.227981
   1 C :   -0.222864
   2 C :   -0.258226
   3 C :   -0.269861
   4 C :   -0.244944
   5 H :    0.112787
   6 H :    0.120234
   7 H :    0.123923
   8 H :    0.122638
   9 H :    0.121215
  10 H :    0.114512
  11 H :    0.123970
  12 H :    0.132729
  13 H :    0.129739
  14 H :    0.124528
  15 C :   -0.242540
  16 C :   -0.233702
  17 C :   -0.240163
  18 C :   -0.254488
  19 C :   -0.253898
  20 H :    0.127232
  21 H :    0.116668
  22 H :    0.114044
  23 H :    0.114698
  24 H :    0.126187
  25 H :    0.113299
  26 H :    0.124002
  27 H :    0.141563
  28 H :    0.118178
  29 H :    0.132419
  30 C :   -0.251532
  31 C :   -0.239120
  32 C :   -0.235561
  33 C :   -0.246724
  34 C :   -0.268639
  35 H :    0.131858
  36 H :    0.118327
  37 H :    0.128607
  38 H :    0.122902
  39 H :    0.129447
  40 H :    0.116600
  41 H :    0.120612
  42 H :    0.121743
  43 H :    0.126945
  44 H :    0.119768
  45 C :   -0.256514
  46 C :   -0.237727
  47 C :   -0.224742
  48 C :   -0.235991
  49 C :   -0.263573
  50 H :    0.126849
  51 H :    0.119838
  52 H :    0.123933
  53 H :    0.126248
  54 H :    0.115817
  55 H :    0.112951
  56 H :    0.118287
  57 H :    0.117977
  58 H :    0.128162
  59 H :    0.124155
  60 C :   -0.234332
  61 C :   -0.241158
  62 C :   -0.240557
  63 C :   -0.244025
  64 C :   -0.240790
  65 H :    0.122135
  66 H :    0.119991
  67 H :    0.119275
  68 H :    0.122563
  69 H :    0.124480
  70 H :    0.126184
  71 H :    0.109172
  72 H :    0.124301
  73 H :    0.123593
  74 H :    0.114550
  75 C :   -0.245595
  76 C :   -0.249823
  77 C :   -0.250124
  78 C :   -0.214584
  79 C :   -0.240343
  80 H :    0.123403
  81 H :    0.120678
  82 H :    0.127138
  83 H :    0.121541
  84 H :    0.116253
  85 H :    0.124522
  86 H :    0.119808
  87 H :    0.110819
  88 H :    0.111537
  89 H :    0.122584

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.805488  s :     2.805488
      pz      :     0.989889  p :     3.010049
      px      :     0.998823
      py      :     1.021337
      dz2     :     0.075489  d :     0.373942
      dxz     :     0.087822
      dyz     :     0.072752
      dx2y2   :     0.074514
      dxy     :     0.063366
      f0      :     0.006483  f :     0.038502
      f+1     :     0.006560
      f-1     :     0.005166
      f+2     :     0.003522
      f-2     :     0.006537
      f+3     :     0.005717
      f-3     :     0.004517
  1 C s       :     2.806852  s :     2.806852
      pz      :     0.984981  p :     3.005393
      px      :     1.001708
      py      :     1.018705
      dz2     :     0.089350  d :     0.372066
      dxz     :     0.086154
      dyz     :     0.067628
      dx2y2   :     0.055447
      dxy     :     0.073488
      f0      :     0.006611  f :     0.038552
      f+1     :     0.006957
      f-1     :     0.005129
      f+2     :     0.006371
      f-2     :     0.006094
      f+3     :     0.002950
      f-3     :     0.004440
  2 C s       :     2.769625  s :     2.769625
      pz      :     0.989725  p :     3.011658
      px      :     1.007870
      py      :     1.014063
      dz2     :     0.064331  d :     0.430292
      dxz     :     0.101178
      dyz     :     0.101699
      dx2y2   :     0.070823
      dxy     :     0.092260
      f0      :     0.005880  f :     0.046651
      f+1     :     0.009049
      f-1     :     0.005285
      f+2     :     0.006644
      f-2     :     0.006298
      f+3     :     0.009372
      f-3     :     0.004123
  3 C s       :     2.769169  s :     2.769169
      pz      :     1.004469  p :     2.995606
      px      :     1.004510
      py      :     0.986627
      dz2     :     0.107485  d :     0.453808
      dxz     :     0.121849
      dyz     :     0.071184
      dx2y2   :     0.101354
      dxy     :     0.051936
      f0      :     0.008050  f :     0.051279
      f+1     :     0.010103
      f-1     :     0.009703
      f+2     :     0.004994
      f-2     :     0.007583
      f+3     :     0.004135
      f-3     :     0.006710
  4 C s       :     2.779961  s :     2.779961
      pz      :     1.010341  p :     3.002842
      px      :     0.991829
      py      :     1.000673
      dz2     :     0.095996  d :     0.416457
      dxz     :     0.078620
      dyz     :     0.098205
      dx2y2   :     0.067152
      dxy     :     0.076485
      f0      :     0.008508  f :     0.045684
      f+1     :     0.010560
      f-1     :     0.006414
      f+2     :     0.006331
      f-2     :     0.003500
      f+3     :     0.003984
      f-3     :     0.006387
  5 H s       :     0.819893  s :     0.819893
      pz      :     0.028522  p :     0.067320
      px      :     0.018154
      py      :     0.020644
  6 H s       :     0.816817  s :     0.816817
      pz      :     0.015209  p :     0.062949
      px      :     0.013258
      py      :     0.034481
  7 H s       :     0.816529  s :     0.816529
      pz      :     0.013916  p :     0.059549
      px      :     0.014059
      py      :     0.031574
  8 H s       :     0.810114  s :     0.810114
      pz      :     0.015276  p :     0.067248
      px      :     0.029937
      py      :     0.022034
  9 H s       :     0.811801  s :     0.811801
      pz      :     0.026700  p :     0.066984
      px      :     0.016648
      py      :     0.023635
 10 H s       :     0.819612  s :     0.819612
      pz      :     0.019199  p :     0.065876
      px      :     0.019916
      py      :     0.026761
 11 H s       :     0.814011  s :     0.814011
      pz      :     0.019235  p :     0.062019
      px      :     0.027027
      py      :     0.015758
 12 H s       :     0.812164  s :     0.812164
      pz      :     0.011092  p :     0.055107
      px      :     0.010965
      py      :     0.033051
 13 H s       :     0.806899  s :     0.806899
      pz      :     0.014647  p :     0.063362
      px      :     0.028706
      py      :     0.020009
 14 H s       :     0.810698  s :     0.810698
      pz      :     0.018678  p :     0.064774
      px      :     0.013336
      py      :     0.032761
 15 C s       :     2.777855  s :     2.777855
      pz      :     0.997952  p :     2.994738
      px      :     1.012535
      py      :     0.984251
      dz2     :     0.089760  d :     0.424086
      dxz     :     0.081141
      dyz     :     0.106565
      dx2y2   :     0.061967
      dxy     :     0.084653
      f0      :     0.008497  f :     0.045860
      f+1     :     0.005860
      f-1     :     0.009001
      f+2     :     0.004862
      f-2     :     0.007244
      f+3     :     0.004486
      f-3     :     0.005909
 16 C s       :     2.765274  s :     2.765274
      pz      :     0.994978  p :     3.015633
      px      :     1.036384
      py      :     0.984271
      dz2     :     0.097443  d :     0.407552
      dxz     :     0.071063
      dyz     :     0.092552
      dx2y2   :     0.047130
      dxy     :     0.099365
      f0      :     0.007114  f :     0.045243
      f+1     :     0.007011
      f-1     :     0.010702
      f+2     :     0.005338
      f-2     :     0.005336
      f+3     :     0.003822
      f-3     :     0.005922
 17 C s       :     2.781746  s :     2.781746
      pz      :     0.989887  p :     2.996448
      px      :     1.018238
      py      :     0.988323
      dz2     :     0.063639  d :     0.417561
      dxz     :     0.106338
      dyz     :     0.099935
      dx2y2   :     0.084835
      dxy     :     0.062814
      f0      :     0.007610  f :     0.044407
      f+1     :     0.002822
      f-1     :     0.009379
      f+2     :     0.007338
      f-2     :     0.005760
      f+3     :     0.007029
      f-3     :     0.004469
 18 C s       :     2.760343  s :     2.760343
      pz      :     1.009640  p :     3.003839
      px      :     0.992176
      py      :     1.002023
      dz2     :     0.123229  d :     0.439510
      dxz     :     0.068514
      dyz     :     0.106209
      dx2y2   :     0.048145
      dxy     :     0.093413
      f0      :     0.008010  f :     0.050797
      f+1     :     0.009912
      f-1     :     0.009295
      f+2     :     0.008889
      f-2     :     0.006796
      f+3     :     0.003298
      f-3     :     0.004597
 19 C s       :     2.758627  s :     2.758627
      pz      :     1.006603  p :     3.003274
      px      :     1.002414
      py      :     0.994257
      dz2     :     0.078565  d :     0.441809
      dxz     :     0.108338
      dyz     :     0.101541
      dx2y2   :     0.085592
      dxy     :     0.067773
      f0      :     0.011418  f :     0.050189
      f+1     :     0.004084
      f-1     :     0.008474
      f+2     :     0.007060
      f-2     :     0.006776
      f+3     :     0.006516
      f-3     :     0.005861
 20 H s       :     0.813597  s :     0.813597
      pz      :     0.016188  p :     0.059171
      px      :     0.023891
      py      :     0.019092
 21 H s       :     0.816995  s :     0.816995
      pz      :     0.017342  p :     0.066337
      px      :     0.032234
      py      :     0.016761
 22 H s       :     0.814703  s :     0.814703
      pz      :     0.018187  p :     0.071253
      px      :     0.033000
      py      :     0.020067
 23 H s       :     0.816129  s :     0.816129
      pz      :     0.016383  p :     0.069173
      px      :     0.028031
      py      :     0.024759
 24 H s       :     0.816504  s :     0.816504
      pz      :     0.018759  p :     0.057310
      px      :     0.026065
      py      :     0.012485
 25 H s       :     0.818740  s :     0.818740
      pz      :     0.024002  p :     0.067961
      px      :     0.029336
      py      :     0.014623
 26 H s       :     0.807890  s :     0.807890
      pz      :     0.015403  p :     0.068108
      px      :     0.026738
      py      :     0.025967
 27 H s       :     0.799183  s :     0.799183
      pz      :     0.012282  p :     0.059254
      px      :     0.032783
      py      :     0.014189
 28 H s       :     0.812524  s :     0.812524
      pz      :     0.024159  p :     0.069298
      px      :     0.026438
      py      :     0.018701
 29 H s       :     0.807336  s :     0.807336
      pz      :     0.017141  p :     0.060245
      px      :     0.029853
      py      :     0.013251
 30 C s       :     2.756788  s :     2.756788
      pz      :     1.004139  p :     3.006780
      px      :     1.009980
      py      :     0.992661
      dz2     :     0.051620  d :     0.437433
      dxz     :     0.098476
      dyz     :     0.085261
      dx2y2   :     0.101135
      dxy     :     0.100941
      f0      :     0.004279  f :     0.050531
      f+1     :     0.007231
      f-1     :     0.006533
      f+2     :     0.005363
      f-2     :     0.006182
      f+3     :     0.012544
      f-3     :     0.008399
 31 C s       :     2.777247  s :     2.777247
      pz      :     1.010312  p :     2.999534
      px      :     0.994725
      py      :     0.994497
      dz2     :     0.052864  d :     0.416598
      dxz     :     0.088912
      dyz     :     0.078651
      dx2y2   :     0.100504
      dxy     :     0.095667
      f0      :     0.004358  f :     0.045740
      f+1     :     0.005733
      f-1     :     0.005264
      f+2     :     0.006638
      f-2     :     0.005179
      f+3     :     0.009449
      f-3     :     0.009118
 32 C s       :     2.789663  s :     2.789663
      pz      :     1.007796  p :     3.002795
      px      :     0.998755
      py      :     0.996244
      dz2     :     0.078745  d :     0.399508
      dxz     :     0.063440
      dyz     :     0.058559
      dx2y2   :     0.099121
      dxy     :     0.099643
      f0      :     0.007917  f :     0.043595
      f+1     :     0.003567
      f-1     :     0.002487
      f+2     :     0.006666
      f-2     :     0.005171
      f+3     :     0.007931
      f-3     :     0.009856
 33 C s       :     2.784464  s :     2.784464
      pz      :     1.017265  p :     3.002065
      px      :     0.995551
      py      :     0.989249
      dz2     :     0.048079  d :     0.414997
      dxz     :     0.095091
      dyz     :     0.079668
      dx2y2   :     0.095273
      dxy     :     0.096886
      f0      :     0.003255  f :     0.045199
      f+1     :     0.005000
      f-1     :     0.008173
      f+2     :     0.004517
      f-2     :     0.005693
      f+3     :     0.009691
      f-3     :     0.008869
 34 C s       :     2.763127  s :     2.763127
      pz      :     1.003026  p :     2.993113
      px      :     1.008212
      py      :     0.981876
      dz2     :     0.094880  d :     0.460285
      dxz     :     0.086823
      dyz     :     0.057999
      dx2y2   :     0.119596
      dxy     :     0.100987
      f0      :     0.007433  f :     0.052114
      f+1     :     0.005712
      f-1     :     0.002413
      f+2     :     0.009171
      f-2     :     0.008083
      f+3     :     0.010866
      f-3     :     0.008436
 35 H s       :     0.806690  s :     0.806690
      pz      :     0.029370  p :     0.061452
      px      :     0.019387
      py      :     0.012695
 36 H s       :     0.810351  s :     0.810351
      pz      :     0.026841  p :     0.071323
      px      :     0.019806
      py      :     0.024676
 37 H s       :     0.809229  s :     0.809229
      pz      :     0.031771  p :     0.062164
      px      :     0.017257
      py      :     0.013137
 38 H s       :     0.812834  s :     0.812834
      pz      :     0.025295  p :     0.064264
      px      :     0.016468
      py      :     0.022500
 39 H s       :     0.812011  s :     0.812011
      pz      :     0.033797  p :     0.058543
      px      :     0.012901
      py      :     0.011844
 40 H s       :     0.817447  s :     0.817447
      pz      :     0.019693  p :     0.065953
      px      :     0.016887
      py      :     0.029373
 41 H s       :     0.813385  s :     0.813385
      pz      :     0.027651  p :     0.066003
      px      :     0.017218
      py      :     0.021134
 42 H s       :     0.818138  s :     0.818138
      pz      :     0.023191  p :     0.060119
      px      :     0.024539
      py      :     0.012389
 43 H s       :     0.815474  s :     0.815474
      pz      :     0.017152  p :     0.057581
      px      :     0.012762
      py      :     0.027667
 44 H s       :     0.812868  s :     0.812868
      pz      :     0.036600  p :     0.067364
      px      :     0.015506
      py      :     0.015258
 45 C s       :     2.754664  s :     2.754664
      pz      :     0.991848  p :     3.006236
      px      :     1.003057
      py      :     1.011331
      dz2     :     0.075805  d :     0.445117
      dxz     :     0.119015
      dyz     :     0.085520
      dx2y2   :     0.080833
      dxy     :     0.083944
      f0      :     0.009229  f :     0.050497
      f+1     :     0.007385
      f-1     :     0.005410
      f+2     :     0.005739
      f-2     :     0.009080
      f+3     :     0.008789
      f-3     :     0.004865
 46 C s       :     2.765073  s :     2.765073
      pz      :     0.995173  p :     2.995886
      px      :     0.998544
      py      :     1.002169
      dz2     :     0.108038  d :     0.428407
      dxz     :     0.091040
      dyz     :     0.088564
      dx2y2   :     0.091850
      dxy     :     0.048915
      f0      :     0.009691  f :     0.048361
      f+1     :     0.007680
      f-1     :     0.007003
      f+2     :     0.007176
      f-2     :     0.008620
      f+3     :     0.002530
      f-3     :     0.005661
 47 C s       :     2.763830  s :     2.763830
      pz      :     1.001766  p :     3.012090
      px      :     0.998834
      py      :     1.011490
      dz2     :     0.066005  d :     0.404152
      dxz     :     0.092255
      dyz     :     0.099256
      dx2y2   :     0.054561
      dxy     :     0.092075
      f0      :     0.006893  f :     0.044670
      f+1     :     0.006827
      f-1     :     0.006633
      f+2     :     0.005937
      f-2     :     0.006965
      f+3     :     0.006240
      f-3     :     0.005175
 48 C s       :     2.781266  s :     2.781266
      pz      :     1.004160  p :     3.004865
      px      :     0.998868
      py      :     1.001837
      dz2     :     0.093627  d :     0.405822
      dxz     :     0.096776
      dyz     :     0.069026
      dx2y2   :     0.101087
      dxy     :     0.045306
      f0      :     0.007755  f :     0.044037
      f+1     :     0.005915
      f-1     :     0.009056
      f+2     :     0.005459
      f-2     :     0.006522
      f+3     :     0.004484
      f-3     :     0.004846
 49 C s       :     2.762072  s :     2.762072
      pz      :     1.003720  p :     3.009644
      px      :     1.005384
      py      :     1.000540
      dz2     :     0.090968  d :     0.441765
      dxz     :     0.070242
      dyz     :     0.107555
      dx2y2   :     0.088547
      dxy     :     0.084453
      f0      :     0.008526  f :     0.050091
      f+1     :     0.009760
      f-1     :     0.005474
      f+2     :     0.007712
      f-2     :     0.005739
      f+3     :     0.005149
      f-3     :     0.007732
 50 H s       :     0.808879  s :     0.808879
      pz      :     0.023787  p :     0.064273
      px      :     0.022623
      py      :     0.017864
 51 H s       :     0.812730  s :     0.812730
      pz      :     0.018184  p :     0.067432
      px      :     0.018087
      py      :     0.031162
 52 H s       :     0.813399  s :     0.813399
      pz      :     0.015355  p :     0.062667
      px      :     0.013399
      py      :     0.033912
 53 H s       :     0.809692  s :     0.809692
      pz      :     0.015398  p :     0.064060
      px      :     0.031961
      py      :     0.016701
 54 H s       :     0.812694  s :     0.812694
      pz      :     0.028262  p :     0.071489
      px      :     0.020363
      py      :     0.022864
 55 H s       :     0.814082  s :     0.814082
      pz      :     0.020056  p :     0.072966
      px      :     0.026303
      py      :     0.026607
 56 H s       :     0.816184  s :     0.816184
      pz      :     0.018618  p :     0.065528
      px      :     0.032206
      py      :     0.014704
 57 H s       :     0.815217  s :     0.815217
      pz      :     0.013997  p :     0.066806
      px      :     0.014539
      py      :     0.038270
 58 H s       :     0.811616  s :     0.811616
      pz      :     0.013170  p :     0.060222
      px      :     0.029835
      py      :     0.017217
 59 H s       :     0.806811  s :     0.806811
      pz      :     0.022857  p :     0.069034
      px      :     0.013993
      py      :     0.032184
 60 C s       :     2.788662  s :     2.788662
      pz      :     0.985899  p :     2.998297
      px      :     1.017074
      py      :     0.995324
      dz2     :     0.103240  d :     0.403949
      dxz     :     0.061386
      dyz     :     0.091910
      dx2y2   :     0.046432
      dxy     :     0.100981
      f0      :     0.006340  f :     0.043425
      f+1     :     0.006979
      f-1     :     0.009910
      f+2     :     0.005118
      f-2     :     0.005669
      f+3     :     0.003487
      f-3     :     0.005922
 61 C s       :     2.762633  s :     2.762633
      pz      :     1.000122  p :     3.011230
      px      :     1.017039
      py      :     0.994069
      dz2     :     0.059168  d :     0.420089
      dxz     :     0.103053
      dyz     :     0.099666
      dx2y2   :     0.095886
      dxy     :     0.062317
      f0      :     0.007925  f :     0.047206
      f+1     :     0.001962
      f-1     :     0.010956
      f+2     :     0.007729
      f-2     :     0.005339
      f+3     :     0.008427
      f-3     :     0.004867
 62 C s       :     2.787920  s :     2.787920
      pz      :     0.993717  p :     2.992553
      px      :     1.009874
      py      :     0.988962
      dz2     :     0.113462  d :     0.415598
      dxz     :     0.059502
      dyz     :     0.097263
      dx2y2   :     0.044632
      dxy     :     0.100740
      f0      :     0.006416  f :     0.044486
      f+1     :     0.008078
      f-1     :     0.008723
      f+2     :     0.007547
      f-2     :     0.006152
      f+3     :     0.002916
      f-3     :     0.004654
 63 C s       :     2.772215  s :     2.772215
      pz      :     0.989703  p :     3.011387
      px      :     1.025024
      py      :     0.996661
      dz2     :     0.082440  d :     0.415829
      dxz     :     0.085887
      dyz     :     0.099203
      dx2y2   :     0.076568
      dxy     :     0.071732
      f0      :     0.008707  f :     0.044595
      f+1     :     0.004860
      f-1     :     0.007693
      f+2     :     0.006549
      f-2     :     0.004904
      f+3     :     0.006639
      f-3     :     0.005242
 64 C s       :     2.783484  s :     2.783484
      pz      :     0.989353  p :     3.005688
      px      :     1.017870
      py      :     0.998465
      dz2     :     0.085449  d :     0.407822
      dxz     :     0.081252
      dyz     :     0.093314
      dx2y2   :     0.062666
      dxy     :     0.085142
      f0      :     0.008745  f :     0.043796
      f+1     :     0.004547
      f-1     :     0.008169
      f+2     :     0.005640
      f-2     :     0.005645
      f+3     :     0.005345
      f-3     :     0.005705
 65 H s       :     0.816920  s :     0.816920
      pz      :     0.013318  p :     0.060944
      px      :     0.030289
      py      :     0.017338
 66 H s       :     0.814352  s :     0.814352
      pz      :     0.015634  p :     0.065657
      px      :     0.027049
      py      :     0.022973
 67 H s       :     0.810543  s :     0.810543
      pz      :     0.022923  p :     0.070182
      px      :     0.031059
      py      :     0.016200
 68 H s       :     0.807747  s :     0.807747
      pz      :     0.021741  p :     0.069689
      px      :     0.031603
      py      :     0.016346
 69 H s       :     0.817189  s :     0.817189
      pz      :     0.011452  p :     0.058331
      px      :     0.030301
      py      :     0.016577
 70 H s       :     0.814821  s :     0.814821
      pz      :     0.012248  p :     0.058995
      px      :     0.022652
      py      :     0.024095
 71 H s       :     0.817307  s :     0.817307
      pz      :     0.029788  p :     0.073521
      px      :     0.026279
      py      :     0.017454
 72 H s       :     0.812760  s :     0.812760
      pz      :     0.015967  p :     0.062939
      px      :     0.031366
      py      :     0.015606
 73 H s       :     0.815326  s :     0.815326
      pz      :     0.016003  p :     0.061080
      px      :     0.028705
      py      :     0.016373
 74 H s       :     0.817100  s :     0.817100
      pz      :     0.020227  p :     0.068350
      px      :     0.029787
      py      :     0.018336
 75 C s       :     2.781053  s :     2.781053
      pz      :     1.010601  p :     3.007382
      px      :     1.004932
      py      :     0.991848
      dz2     :     0.070579  d :     0.412051
      dxz     :     0.090351
      dyz     :     0.061380
      dx2y2   :     0.099629
      dxy     :     0.090112
      f0      :     0.004651  f :     0.045110
      f+1     :     0.006221
      f-1     :     0.004421
      f+2     :     0.007953
      f-2     :     0.004336
      f+3     :     0.008294
      f-3     :     0.009234
 76 C s       :     2.789355  s :     2.789355
      pz      :     1.001643  p :     2.993071
      px      :     1.001993
      py      :     0.989434
      dz2     :     0.059197  d :     0.422131
      dxz     :     0.093570
      dyz     :     0.079485
      dx2y2   :     0.091738
      dxy     :     0.098141
      f0      :     0.004164  f :     0.045266
      f+1     :     0.005104
      f-1     :     0.007450
      f+2     :     0.004184
      f-2     :     0.007978
      f+3     :     0.008623
      f-3     :     0.007765
 77 C s       :     2.787069  s :     2.787069
      pz      :     1.010722  p :     3.012040
      px      :     0.999598
      py      :     1.001720
      dz2     :     0.068718  d :     0.406597
      dxz     :     0.061643
      dyz     :     0.085148
      dx2y2   :     0.093817
      dxy     :     0.097272
      f0      :     0.005130  f :     0.044418
      f+1     :     0.004257
      f-1     :     0.003785
      f+2     :     0.006116
      f-2     :     0.007529
      f+3     :     0.010315
      f-3     :     0.007285
 78 C s       :     2.793810  s :     2.793810
      pz      :     1.029205  p :     3.009440
      px      :     0.998550
      py      :     0.981686
      dz2     :     0.047652  d :     0.372800
      dxz     :     0.088351
      dyz     :     0.070276
      dx2y2   :     0.086611
      dxy     :     0.079911
      f0      :     0.003724  f :     0.038533
      f+1     :     0.004379
      f-1     :     0.006356
      f+2     :     0.004957
      f-2     :     0.005063
      f+3     :     0.007799
      f-3     :     0.006254
 79 C s       :     2.783296  s :     2.783296
      pz      :     1.025167  p :     3.004758
      px      :     1.006355
      py      :     0.973237
      dz2     :     0.058143  d :     0.409544
      dxz     :     0.083441
      dyz     :     0.069138
      dx2y2   :     0.093832
      dxy     :     0.104990
      f0      :     0.005182  f :     0.042744
      f+1     :     0.004955
      f-1     :     0.003197
      f+2     :     0.006589
      f-2     :     0.005670
      f+3     :     0.007454
      f-3     :     0.009697
 80 H s       :     0.813367  s :     0.813367
      pz      :     0.018651  p :     0.063229
      px      :     0.015491
      py      :     0.029087
 81 H s       :     0.814953  s :     0.814953
      pz      :     0.032873  p :     0.064369
      px      :     0.017591
      py      :     0.013906
 82 H s       :     0.812148  s :     0.812148
      pz      :     0.022685  p :     0.060714
      px      :     0.020717
      py      :     0.017312
 83 H s       :     0.817723  s :     0.817723
      pz      :     0.030158  p :     0.060736
      px      :     0.017445
      py      :     0.013133
 84 H s       :     0.815684  s :     0.815684
      pz      :     0.023178  p :     0.068063
      px      :     0.016363
      py      :     0.028522
 85 H s       :     0.817575  s :     0.817575
      pz      :     0.032182  p :     0.057903
      px      :     0.011299
      py      :     0.014422
 86 H s       :     0.812738  s :     0.812738
      pz      :     0.032398  p :     0.067454
      px      :     0.016885
      py      :     0.018171
 87 H s       :     0.818248  s :     0.818248
      pz      :     0.026556  p :     0.070933
      px      :     0.029198
      py      :     0.015179
 88 H s       :     0.818239  s :     0.818239
      pz      :     0.035936  p :     0.070224
      px      :     0.017742
      py      :     0.016546
 89 H s       :     0.815877  s :     0.815877
      pz      :     0.020573  p :     0.061539
      px      :     0.016050
      py      :     0.024917


                      *****************************
                      * 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      6.1433     6.0000    -0.1433     4.0323     3.6935     0.3387
  1 C      6.1087     6.0000    -0.1087     3.9931     3.6586     0.3345
  2 C      6.2123     6.0000    -0.2123     3.9924     3.6638     0.3285
  3 C      6.1884     6.0000    -0.1884     3.9892     3.6636     0.3256
  4 C      6.1374     6.0000    -0.1374     3.9988     3.6747     0.3241
  5 H      0.9650     1.0000     0.0350     0.9921     0.9350     0.0571
  6 H      0.8912     1.0000     0.1088     0.9805     0.9286     0.0518
  7 H      0.8908     1.0000     0.1092     0.9820     0.9285     0.0534
  8 H      1.0138     1.0000    -0.0138     1.0369     0.9744     0.0625
  9 H      0.9029     1.0000     0.0971     0.9816     0.9308     0.0508
 10 H      0.9109     1.0000     0.0891     0.9675     0.9128     0.0547
 11 H      0.9016     1.0000     0.0984     0.9782     0.9268     0.0513
 12 H      0.9228     1.0000     0.0772     0.9826     0.9247     0.0580
 13 H      0.9107     1.0000     0.0893     0.9828     0.9297     0.0530
 14 H      0.9023     1.0000     0.0977     0.9798     0.9279     0.0520
 15 C      6.2148     6.0000    -0.2148     3.9912     3.6616     0.3297
 16 C      6.1505     6.0000    -0.1505     4.0296     3.7103     0.3193
 17 C      6.2188     6.0000    -0.2188     4.0151     3.6829     0.3322
 18 C      6.0299     6.0000    -0.0299     3.9545     3.6360     0.3185
 19 C      6.1968     6.0000    -0.1968     4.0487     3.7277     0.3210
 20 H      0.9263     1.0000     0.0737     0.9828     0.9259     0.0569
 21 H      0.8973     1.0000     0.1027     0.9775     0.9270     0.0505
 22 H      0.9093     1.0000     0.0907     0.9887     0.9395     0.0492
 23 H      0.9032     1.0000     0.0968     0.9824     0.9324     0.0500
 24 H      0.9012     1.0000     0.0988     0.9747     0.9205     0.0542
 25 H      0.9137     1.0000     0.0863     0.9798     0.9263     0.0534
 26 H      0.9085     1.0000     0.0915     0.9821     0.9331     0.0491
 27 H      0.9890     1.0000     0.0110     1.0147     0.9551     0.0596
 28 H      0.9093     1.0000     0.0907     0.9859     0.9363     0.0496
 29 H      0.9283     1.0000     0.0717     0.9871     0.9322     0.0550
 30 C      6.1265     6.0000    -0.1265     4.0060     3.6927     0.3133
 31 C      6.1679     6.0000    -0.1679     4.0171     3.6938     0.3233
 32 C      6.1670     6.0000    -0.1670     4.0161     3.6881     0.3280
 33 C      6.1936     6.0000    -0.1936     3.9742     3.6450     0.3292
 34 C      6.1812     6.0000    -0.1812     3.9614     3.6411     0.3203
 35 H      0.9118     1.0000     0.0882     0.9831     0.9312     0.0520
 36 H      0.9178     1.0000     0.0822     0.9900     0.9399     0.0501
 37 H      0.9157     1.0000     0.0843     0.9936     0.9405     0.0531
 38 H      0.9128     1.0000     0.0872     0.9876     0.9361     0.0514
 39 H      0.9297     1.0000     0.0703     0.9875     0.9302     0.0573
 40 H      0.8935     1.0000     0.1065     0.9854     0.9357     0.0497
 41 H      0.9249     1.0000     0.0751     0.9935     0.9398     0.0537
 42 H      0.9066     1.0000     0.0934     0.9846     0.9315     0.0531
 43 H      0.9310     1.0000     0.0690     0.9800     0.9244     0.0556
 44 H      0.9157     1.0000     0.0843     0.9827     0.9320     0.0507
 45 C      6.1983     6.0000    -0.1983     4.0536     3.7334     0.3202
 46 C      6.1044     6.0000    -0.1044     4.0451     3.7278     0.3174
 47 C      6.1564     6.0000    -0.1564     4.0267     3.7076     0.3191
 48 C      6.2281     6.0000    -0.2281     4.0106     3.6713     0.3393
 49 C      6.1182     6.0000    -0.1182     3.9476     3.6238     0.3238
 50 H      0.9091     1.0000     0.0909     0.9749     0.9234     0.0515
 51 H      0.9046     1.0000     0.0954     0.9845     0.9344     0.0501
 52 H      0.9064     1.0000     0.0936     0.9833     0.9322     0.0511
 53 H      0.9199     1.0000     0.0801     0.9859     0.9334     0.0526
 54 H      0.9044     1.0000     0.0956     0.9833     0.9341     0.0492
 55 H      0.9339     1.0000     0.0661     0.9992     0.9480     0.0512
 56 H      0.9131     1.0000     0.0869     0.9849     0.9326     0.0522
 57 H      0.9454     1.0000     0.0546     0.9821     0.9249     0.0571
 58 H      0.9041     1.0000     0.0959     0.9758     0.9236     0.0522
 59 H      0.9644     1.0000     0.0356     1.0041     0.9468     0.0573
 60 C      6.1615     6.0000    -0.1615     3.9880     3.6601     0.3279
 61 C      6.1137     6.0000    -0.1137     4.0167     3.7077     0.3090
 62 C      6.1856     6.0000    -0.1856     4.0294     3.7035     0.3259
 63 C      6.1692     6.0000    -0.1692     3.9879     3.6676     0.3203
 64 C      6.1976     6.0000    -0.1976     3.9825     3.6554     0.3271
 65 H      0.9369     1.0000     0.0631     1.0017     0.9458     0.0559
 66 H      0.9173     1.0000     0.0827     0.9875     0.9354     0.0522
 67 H      0.9166     1.0000     0.0834     0.9918     0.9424     0.0494
 68 H      0.9131     1.0000     0.0869     0.9855     0.9357     0.0498
 69 H      0.9094     1.0000     0.0906     0.9830     0.9290     0.0540
 70 H      0.9120     1.0000     0.0880     0.9825     0.9287     0.0538
 71 H      0.9094     1.0000     0.0906     0.9886     0.9394     0.0492
 72 H      0.9243     1.0000     0.0757     0.9869     0.9328     0.0541
 73 H      0.9157     1.0000     0.0843     0.9871     0.9337     0.0534
 74 H      0.9177     1.0000     0.0823     0.9796     0.9274     0.0523
 75 C      6.1576     6.0000    -0.1576     3.9988     3.6767     0.3222
 76 C      6.1952     6.0000    -0.1952     3.9792     3.6499     0.3293
 77 C      6.1781     6.0000    -0.1781     3.9933     3.6646     0.3287
 78 C      6.1742     6.0000    -0.1742     3.9971     3.6687     0.3284
 79 C      6.1174     6.0000    -0.1174     3.9978     3.6714     0.3264
 80 H      0.9052     1.0000     0.0948     0.9863     0.9349     0.0515
 81 H      0.9207     1.0000     0.0793     0.9945     0.9416     0.0529
 82 H      0.9234     1.0000     0.0766     0.9797     0.9243     0.0554
 83 H      0.9051     1.0000     0.0949     0.9809     0.9282     0.0527
 84 H      0.9193     1.0000     0.0807     0.9872     0.9352     0.0521
 85 H      0.8994     1.0000     0.1006     0.9793     0.9260     0.0533
 86 H      0.9202     1.0000     0.0798     0.9870     0.9327     0.0544
 87 H      0.8935     1.0000     0.1065     0.9836     0.9345     0.0491
 88 H      0.9759     1.0000     0.0241     1.0197     0.9642     0.0555
 89 H      0.9096     1.0000     0.0904     0.9855     0.9322     0.0533

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9180 B(  0-C ,  4-C ) :   0.9031 B(  0-C ,  5-H ) :   0.9565 
B(  0-C ,  6-H ) :   0.9367 B(  1-C ,  2-C ) :   0.8998 B(  1-C ,  7-H ) :   0.9360 
B(  1-C ,  8-H ) :   0.9528 B(  2-C ,  3-C ) :   0.8979 B(  2-C ,  9-H ) :   0.9482 
B(  2-C , 10-H ) :   0.9400 B(  3-C ,  4-C ) :   0.9101 B(  3-C , 11-H ) :   0.9488 
B(  3-C , 12-H ) :   0.9484 B(  4-C , 13-H ) :   0.9472 B(  4-C , 14-H ) :   0.9452 
B( 15-C , 16-C ) :   0.9104 B( 15-C , 19-C ) :   0.9055 B( 15-C , 20-H ) :   0.9561 
B( 15-C , 21-H ) :   0.9490 B( 16-C , 17-C ) :   0.9150 B( 16-C , 22-H ) :   0.9583 
B( 16-C , 23-H ) :   0.9493 B( 17-C , 18-C ) :   0.8998 B( 17-C , 24-H ) :   0.9441 
B( 17-C , 25-H ) :   0.9570 B( 18-C , 19-C ) :   0.9249 B( 18-C , 26-H ) :   0.9422 
B( 18-C , 27-H ) :   0.9422 B( 19-C , 28-H ) :   0.9495 B( 19-C , 29-H ) :   0.9519 
B( 30-C , 31-C ) :   0.9072 B( 30-C , 34-C ) :   0.9058 B( 30-C , 35-H ) :   0.9474 
B( 30-C , 36-H ) :   0.9529 B( 31-C , 32-C ) :   0.9135 B( 31-C , 37-H ) :   0.9535 
B( 31-C , 38-H ) :   0.9475 B( 32-C , 33-C ) :   0.9044 B( 32-C , 39-H ) :   0.9518 
B( 32-C , 40-H ) :   0.9429 B( 33-C , 34-C ) :   0.8776 B( 33-C , 41-H ) :   0.9581 
B( 33-C , 42-H ) :   0.9424 B( 34-C , 43-H ) :   0.9531 B( 34-C , 44-H ) :   0.9524 
B( 45-C , 46-C ) :   0.9239 B( 45-C , 49-C ) :   0.9137 B( 45-C , 50-H ) :   0.9588 
B( 45-C , 51-H ) :   0.9523 B( 46-C , 47-C ) :   0.9230 B( 46-C , 52-H ) :   0.9494 
B( 46-C , 53-H ) :   0.9570 B( 47-C , 48-C ) :   0.9052 B( 47-C , 54-H ) :   0.9512 
B( 47-C , 55-H ) :   0.9561 B( 48-C , 49-C ) :   0.8963 B( 48-C , 56-H ) :   0.9566 
B( 48-C , 57-H ) :   0.9487 B( 49-C , 58-H ) :   0.9410 B( 49-C , 59-H ) :   0.9572 
B( 60-C , 61-C ) :   0.9051 B( 60-C , 64-C ) :   0.8964 B( 60-C , 65-H ) :   0.9477 
B( 60-C , 66-H ) :   0.9566 B( 61-C , 62-C ) :   0.9262 B( 61-C , 67-H ) :   0.9554 
B( 61-C , 68-H ) :   0.9544 B( 62-C , 63-C ) :   0.9016 B( 62-C , 69-H ) :   0.9474 
B( 62-C , 70-H ) :   0.9496 B( 63-C , 64-C ) :   0.9005 B( 63-C , 71-H ) :   0.9544 
B( 63-C , 72-H ) :   0.9555 B( 64-C , 73-H ) :   0.9464 B( 64-C , 74-H ) :   0.9495 
B( 75-C , 76-C ) :   0.8973 B( 75-C , 79-C ) :   0.9083 B( 75-C , 80-H ) :   0.9426 
B( 75-C , 81-H ) :   0.9583 B( 76-C , 77-C ) :   0.8969 B( 76-C , 82-H ) :   0.9588 
B( 76-C , 83-H ) :   0.9418 B( 77-C , 78-C ) :   0.8968 B( 77-C , 84-H ) :   0.9558 
B( 77-C , 85-H ) :   0.9378 B( 78-C , 79-C ) :   0.8912 B( 78-C , 86-H ) :   0.9585 
B( 78-C , 87-H ) :   0.9453 B( 79-C , 88-H ) :   0.9751 B( 79-C , 89-H ) :   0.9356 



                *******************************************
                * 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 :   -0.212952
   1 C :   -0.163711
   2 C :   -0.263587
   3 C :   -0.227855
   4 C :   -0.181002
   5 H :    0.077432
   6 H :    0.126943
   7 H :    0.127697
   8 H :    0.027951
   9 H :    0.120241
  10 H :    0.116828
  11 H :    0.119915
  12 H :    0.105499
  13 H :    0.110010
  14 H :    0.119901
  15 C :   -0.261226
  16 C :   -0.207630
  17 C :   -0.261504
  18 C :   -0.120020
  19 C :   -0.238019
  20 H :    0.102774
  21 H :    0.126210
  22 H :    0.116148
  23 H :    0.123234
  24 H :    0.119641
  25 H :    0.116209
  26 H :    0.113673
  27 H :    0.052159
  28 H :    0.116257
  29 H :    0.103435
  30 C :   -0.182963
  31 C :   -0.217748
  32 C :   -0.216018
  33 C :   -0.243909
  34 C :   -0.226601
  35 H :    0.111023
  36 H :    0.107834
  37 H :    0.113165
  38 H :    0.108533
  39 H :    0.098580
  40 H :    0.125235
  41 H :    0.106463
  42 H :    0.116246
  43 H :    0.095902
  44 H :    0.109347
  45 C :   -0.244915
  46 C :   -0.162409
  47 C :   -0.207813
  48 C :   -0.269321
  49 C :   -0.190994
  50 H :    0.120729
  51 H :    0.117939
  52 H :    0.114823
  53 H :    0.106421
  54 H :    0.119578
  55 H :    0.094924
  56 H :    0.114238
  57 H :    0.079816
  58 H :    0.118588
  59 H :    0.070243
  60 C :   -0.219476
  61 C :   -0.174309
  62 C :   -0.230640
  63 C :   -0.223447
  64 C :   -0.240383
  65 H :    0.095746
  66 H :    0.108716
  67 H :    0.108327
  68 H :    0.111671
  69 H :    0.113279
  70 H :    0.112892
  71 H :    0.116613
  72 H :    0.103556
  73 H :    0.109493
  74 H :    0.108872
  75 C :   -0.213007
  76 C :   -0.232977
  77 C :   -0.226269
  78 C :   -0.221639
  79 C :   -0.181422
  80 H :    0.117497
  81 H :    0.107614
  82 H :    0.103346
  83 H :    0.115219
  84 H :    0.107679
  85 H :    0.120318
  86 H :    0.107318
  87 H :    0.125054
  88 H :    0.065028
  89 H :    0.113741
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.247535
   1 C :   -0.241842
   2 C :   -0.278557
   3 C :   -0.290368
   4 C :   -0.264360
   5 H :    0.121648
   6 H :    0.130269
   7 H :    0.134281
   8 H :    0.132301
   9 H :    0.131057
  10 H :    0.123621
  11 H :    0.133777
  12 H :    0.144385
  13 H :    0.140500
  14 H :    0.133237
  15 C :   -0.262190
  16 C :   -0.252800
  17 C :   -0.259972
  18 C :   -0.274026
  19 C :   -0.273435
  20 H :    0.138525
  21 H :    0.126140
  22 H :    0.123356
  23 H :    0.123698
  24 H :    0.137991
  25 H :    0.122520
  26 H :    0.132825
  27 H :    0.152258
  28 H :    0.127320
  29 H :    0.143057
  30 C :   -0.271046
  31 C :   -0.259273
  32 C :   -0.255564
  33 C :   -0.266968
  34 C :   -0.288832
  35 H :    0.142773
  36 H :    0.126345
  37 H :    0.138127
  38 H :    0.132789
  39 H :    0.140540
  40 H :    0.125504
  41 H :    0.129497
  42 H :    0.132683
  43 H :    0.138260
  44 H :    0.128834
  45 C :   -0.276204
  46 C :   -0.256812
  47 C :   -0.242691
  48 C :   -0.254569
  49 C :   -0.283156
  50 H :    0.136940
  51 H :    0.129175
  52 H :    0.134361
  53 H :    0.136091
  54 H :    0.124605
  55 H :    0.121848
  56 H :    0.128432
  57 H :    0.127154
  58 H :    0.138659
  59 H :    0.133245
  60 C :   -0.253749
  61 C :   -0.260228
  62 C :   -0.260606
  63 C :   -0.263749
  64 C :   -0.260299
  65 H :    0.132137
  66 H :    0.130025
  67 H :    0.128087
  68 H :    0.131620
  69 H :    0.135648
  70 H :    0.137104
  71 H :    0.117523
  72 H :    0.134681
  73 H :    0.133832
  74 H :    0.123391
  75 C :   -0.265560
  76 C :   -0.269533
  77 C :   -0.269595
  78 C :   -0.233714
  79 C :   -0.260275
  80 H :    0.133501
  81 H :    0.129529
  82 H :    0.137851
  83 H :    0.131703
  84 H :    0.124910
  85 H :    0.135625
  86 H :    0.128966
  87 H :    0.119379
  88 H :    0.119995
  89 H :    0.133370

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.812830  s :     2.812830
      pz      :     0.995769  p :     3.033338
      px      :     1.005288
      py      :     1.032281
      dz2     :     0.073290  d :     0.363157
      dxz     :     0.085025
      dyz     :     0.070730
      dx2y2   :     0.073230
      dxy     :     0.060883
      f0      :     0.006505  f :     0.038210
      f+1     :     0.006473
      f-1     :     0.005107
      f+2     :     0.003480
      f-2     :     0.006507
      f+3     :     0.005713
      f-3     :     0.004426
  1 C s       :     2.814369  s :     2.814369
      pz      :     0.987424  p :     3.027845
      px      :     1.009086
      py      :     1.031334
      dz2     :     0.087479  d :     0.361363
      dxz     :     0.083299
      dyz     :     0.066757
      dx2y2   :     0.053876
      dxy     :     0.069953
      f0      :     0.006644  f :     0.038265
      f+1     :     0.006841
      f-1     :     0.005116
      f+2     :     0.006396
      f-2     :     0.006072
      f+3     :     0.002931
      f-3     :     0.004265
  2 C s       :     2.776133  s :     2.776133
      pz      :     0.997935  p :     3.035597
      px      :     1.011964
      py      :     1.025698
      dz2     :     0.064495  d :     0.420539
      dxz     :     0.098600
      dyz     :     0.097155
      dx2y2   :     0.071144
      dxy     :     0.089145
      f0      :     0.005842  f :     0.046288
      f+1     :     0.009085
      f-1     :     0.005201
      f+2     :     0.006624
      f-2     :     0.006077
      f+3     :     0.009317
      f-3     :     0.004141
  3 C s       :     2.775218  s :     2.775218
      pz      :     1.006241  p :     3.020273
      px      :     1.011954
      py      :     1.002078
      dz2     :     0.104433  d :     0.443901
      dxz     :     0.120172
      dyz     :     0.071623
      dx2y2   :     0.096968
      dxy     :     0.050705
      f0      :     0.007910  f :     0.050977
      f+1     :     0.010292
      f-1     :     0.009647
      f+2     :     0.004932
      f-2     :     0.007493
      f+3     :     0.004213
      f-3     :     0.006491
  4 C s       :     2.786281  s :     2.786281
      pz      :     1.015390  p :     3.026311
      px      :     1.000528
      py      :     1.010393
      dz2     :     0.092284  d :     0.406413
      dxz     :     0.079455
      dyz     :     0.096552
      dx2y2   :     0.066197
      dxy     :     0.071925
      f0      :     0.008369  f :     0.045355
      f+1     :     0.010590
      f-1     :     0.006487
      f+2     :     0.006195
      f-2     :     0.003515
      f+3     :     0.004042
      f-3     :     0.006157
  5 H s       :     0.809771  s :     0.809771
      pz      :     0.028787  p :     0.068582
      px      :     0.018756
      py      :     0.021039
  6 H s       :     0.805746  s :     0.805746
      pz      :     0.015688  p :     0.063985
      px      :     0.013885
      py      :     0.034412
  7 H s       :     0.805159  s :     0.805159
      pz      :     0.014385  p :     0.060560
      px      :     0.014597
      py      :     0.031578
  8 H s       :     0.799378  s :     0.799378
      pz      :     0.015857  p :     0.068321
      px      :     0.030109
      py      :     0.022355
  9 H s       :     0.800486  s :     0.800486
      pz      :     0.027079  p :     0.068456
      px      :     0.017255
      py      :     0.024122
 10 H s       :     0.808971  s :     0.808971
      pz      :     0.019775  p :     0.067409
      px      :     0.020523
      py      :     0.027111
 11 H s       :     0.802953  s :     0.802953
      pz      :     0.019660  p :     0.063270
      px      :     0.027275
      py      :     0.016334
 12 H s       :     0.799181  s :     0.799181
      pz      :     0.011701  p :     0.056435
      px      :     0.011598
      py      :     0.033135
 13 H s       :     0.794855  s :     0.794855
      pz      :     0.015252  p :     0.064645
      px      :     0.028996
      py      :     0.020397
 14 H s       :     0.800840  s :     0.800840
      pz      :     0.019273  p :     0.065923
      px      :     0.014041
      py      :     0.032609
 15 C s       :     2.784121  s :     2.784121
      pz      :     1.001743  p :     3.017723
      px      :     1.027733
      py      :     0.988246
      dz2     :     0.086839  d :     0.414802
      dxz     :     0.080160
      dyz     :     0.106152
      dx2y2   :     0.059321
      dxy     :     0.082329
      f0      :     0.008356  f :     0.045545
      f+1     :     0.005963
      f-1     :     0.009032
      f+2     :     0.004837
      f-2     :     0.007087
      f+3     :     0.004490
      f-3     :     0.005780
 16 C s       :     2.771144  s :     2.771144
      pz      :     0.998675  p :     3.039351
      px      :     1.050956
      py      :     0.989720
      dz2     :     0.093747  d :     0.397341
      dxz     :     0.071153
      dyz     :     0.091511
      dx2y2   :     0.044834
      dxy     :     0.096095
      f0      :     0.006962  f :     0.044964
      f+1     :     0.007046
      f-1     :     0.010841
      f+2     :     0.005275
      f-2     :     0.005263
      f+3     :     0.003849
      f-3     :     0.005727
 17 C s       :     2.788378  s :     2.788378
      pz      :     0.996551  p :     3.019321
      px      :     1.034001
      py      :     0.988769
      dz2     :     0.064130  d :     0.408179
      dxz     :     0.101296
      dyz     :     0.098013
      dx2y2   :     0.080759
      dxy     :     0.063981
      f0      :     0.007582  f :     0.044094
      f+1     :     0.002794
      f-1     :     0.009385
      f+2     :     0.007083
      f-2     :     0.005796
      f+3     :     0.007025
      f-3     :     0.004430
 18 C s       :     2.766738  s :     2.766738
      pz      :     1.012036  p :     3.027288
      px      :     1.005294
      py      :     1.009958
      dz2     :     0.120132  d :     0.429490
      dxz     :     0.070397
      dyz     :     0.103180
      dx2y2   :     0.046104
      dxy     :     0.089676
      f0      :     0.008132  f :     0.050511
      f+1     :     0.009823
      f-1     :     0.009109
      f+2     :     0.008912
      f-2     :     0.006912
      f+3     :     0.003222
      f-3     :     0.004402
 19 C s       :     2.764653  s :     2.764653
      pz      :     1.011773  p :     3.027111
      px      :     1.016971
      py      :     0.998367
      dz2     :     0.077755  d :     0.431794
      dxz     :     0.104904
      dyz     :     0.099612
      dx2y2   :     0.082085
      dxy     :     0.067439
      f0      :     0.011379  f :     0.049878
      f+1     :     0.004138
      f-1     :     0.008400
      f+2     :     0.006943
      f-2     :     0.006726
      f+3     :     0.006446
      f-3     :     0.005846
 20 H s       :     0.800937  s :     0.800937
      pz      :     0.016781  p :     0.060538
      px      :     0.024139
      py      :     0.019618
 21 H s       :     0.806221  s :     0.806221
      pz      :     0.017906  p :     0.067638
      px      :     0.032417
      py      :     0.017315
 22 H s       :     0.803946  s :     0.803946
      pz      :     0.018839  p :     0.072699
      px      :     0.033233
      py      :     0.020627
 23 H s       :     0.805795  s :     0.805795
      pz      :     0.017055  p :     0.070507
      px      :     0.028406
      py      :     0.025046
 24 H s       :     0.803416  s :     0.803416
      pz      :     0.019183  p :     0.058594
      px      :     0.026383
      py      :     0.013027
 25 H s       :     0.808120  s :     0.808120
      pz      :     0.024492  p :     0.069360
      px      :     0.029589
      py      :     0.015278
 26 H s       :     0.797665  s :     0.797665
      pz      :     0.016087  p :     0.069511
      px      :     0.026962
      py      :     0.026461
 27 H s       :     0.787288  s :     0.787288
      pz      :     0.012965  p :     0.060453
      px      :     0.032588
      py      :     0.014900
 28 H s       :     0.801921  s :     0.801921
      pz      :     0.024666  p :     0.070759
      px      :     0.026786
      py      :     0.019307
 29 H s       :     0.795382  s :     0.795382
      pz      :     0.017681  p :     0.061560
      px      :     0.029993
      py      :     0.013886
 30 C s       :     2.762422  s :     2.762422
      pz      :     1.016898  p :     3.030465
      px      :     1.017901
      py      :     0.995666
      dz2     :     0.049559  d :     0.427864
      dxz     :     0.095034
      dyz     :     0.083901
      dx2y2   :     0.099237
      dxy     :     0.100134
      f0      :     0.004287  f :     0.050294
      f+1     :     0.007028
      f-1     :     0.006493
      f+2     :     0.005322
      f-2     :     0.006132
      f+3     :     0.012699
      f-3     :     0.008332
 31 C s       :     2.783479  s :     2.783479
      pz      :     1.023978  p :     3.023940
      px      :     0.999500
      py      :     1.000463
      dz2     :     0.049723  d :     0.406374
      dxz     :     0.087322
      dyz     :     0.076509
      dx2y2   :     0.097171
      dxy     :     0.095649
      f0      :     0.004353  f :     0.045479
      f+1     :     0.005527
      f-1     :     0.005228
      f+2     :     0.006657
      f-2     :     0.005088
      f+3     :     0.009443
      f-3     :     0.009181
 32 C s       :     2.795979  s :     2.795979
      pz      :     1.022762  p :     3.027034
      px      :     1.001515
      py      :     1.002757
      dz2     :     0.073372  d :     0.389194
      dxz     :     0.064135
      dyz     :     0.057060
      dx2y2   :     0.096462
      dxy     :     0.098164
      f0      :     0.007715  f :     0.043357
      f+1     :     0.003524
      f-1     :     0.002506
      f+2     :     0.006673
      f-2     :     0.005140
      f+3     :     0.007763
      f-3     :     0.010036
 33 C s       :     2.790890  s :     2.790890
      pz      :     1.031376  p :     3.026195
      px      :     1.002810
      py      :     0.992009
      dz2     :     0.046779  d :     0.404968
      dxz     :     0.091043
      dyz     :     0.078117
      dx2y2   :     0.094352
      dxy     :     0.094676
      f0      :     0.003274  f :     0.044915
      f+1     :     0.004881
      f-1     :     0.008074
      f+2     :     0.004454
      f-2     :     0.005629
      f+3     :     0.009692
      f-3     :     0.008911
 34 C s       :     2.768843  s :     2.768843
      pz      :     1.016292  p :     3.017328
      px      :     1.008333
      py      :     0.992703
      dz2     :     0.090670  d :     0.450868
      dxz     :     0.087724
      dyz     :     0.055548
      dx2y2   :     0.117645
      dxy     :     0.099280
      f0      :     0.007160  f :     0.051793
      f+1     :     0.005748
      f-1     :     0.002434
      f+2     :     0.009015
      f-2     :     0.008171
      f+3     :     0.010954
      f-3     :     0.008312
 35 H s       :     0.794405  s :     0.794405
      pz      :     0.029489  p :     0.062822
      px      :     0.019985
      py      :     0.013348
 36 H s       :     0.800967  s :     0.800967
      pz      :     0.027248  p :     0.072688
      px      :     0.020476
      py      :     0.024964
 37 H s       :     0.798545  s :     0.798545
      pz      :     0.031778  p :     0.063329
      px      :     0.017794
      py      :     0.013757
 38 H s       :     0.801686  s :     0.801686
      pz      :     0.025597  p :     0.065524
      px      :     0.017026
      py      :     0.022901
 39 H s       :     0.799754  s :     0.799754
      pz      :     0.033757  p :     0.059706
      px      :     0.013489
      py      :     0.012460
 40 H s       :     0.807465  s :     0.807465
      pz      :     0.020146  p :     0.067031
      px      :     0.017395
      py      :     0.029490
 41 H s       :     0.803288  s :     0.803288
      pz      :     0.027931  p :     0.067214
      px      :     0.017847
      py      :     0.021437
 42 H s       :     0.805965  s :     0.805965
      pz      :     0.023495  p :     0.061352
      px      :     0.024910
      py      :     0.012947
 43 H s       :     0.802780  s :     0.802780
      pz      :     0.017526  p :     0.058960
      px      :     0.013381
      py      :     0.028053
 44 H s       :     0.802422  s :     0.802422
      pz      :     0.036636  p :     0.068744
      px      :     0.016138
      py      :     0.015970
 45 C s       :     2.760618  s :     2.760618
      pz      :     0.999175  p :     3.029697
      px      :     1.008949
      py      :     1.021572
      dz2     :     0.074582  d :     0.435687
      dxz     :     0.115699
      dyz     :     0.084198
      dx2y2   :     0.080900
      dxy     :     0.080307
      f0      :     0.009271  f :     0.050203
      f+1     :     0.007249
      f-1     :     0.005410
      f+2     :     0.005696
      f-2     :     0.008999
      f+3     :     0.008736
      f-3     :     0.004841
 46 C s       :     2.770990  s :     2.770990
      pz      :     0.996552  p :     3.019096
      px      :     1.008650
      py      :     1.013893
      dz2     :     0.106675  d :     0.418612
      dxz     :     0.088811
      dyz     :     0.087321
      dx2y2   :     0.088407
      dxy     :     0.047399
      f0      :     0.009757  f :     0.048115
      f+1     :     0.007548
      f-1     :     0.006992
      f+2     :     0.007159
      f-2     :     0.008662
      f+3     :     0.002522
      f-3     :     0.005476
 47 C s       :     2.769996  s :     2.769996
      pz      :     1.008406  p :     3.034226
      px      :     1.006030
      py      :     1.019790
      dz2     :     0.065992  d :     0.394107
      dxz     :     0.089475
      dyz     :     0.095405
      dx2y2   :     0.056174
      dxy     :     0.087061
      f0      :     0.006871  f :     0.044362
      f+1     :     0.006844
      f-1     :     0.006577
      f+2     :     0.006022
      f-2     :     0.006706
      f+3     :     0.006207
      f-3     :     0.005135
 48 C s       :     2.788254  s :     2.788254
      pz      :     1.007046  p :     3.026244
      px      :     1.007528
      py      :     1.011670
      dz2     :     0.091822  d :     0.396340
      dxz     :     0.094925
      dyz     :     0.068536
      dx2y2   :     0.097111
      dxy     :     0.043946
      f0      :     0.007688  f :     0.043731
      f+1     :     0.006056
      f-1     :     0.008961
      f+2     :     0.005384
      f-2     :     0.006490
      f+3     :     0.004430
      f-3     :     0.004722
 49 C s       :     2.768581  s :     2.768581
      pz      :     1.009368  p :     3.032481
      px      :     1.014618
      py      :     1.008495
      dz2     :     0.088852  d :     0.432328
      dxz     :     0.071198
      dyz     :     0.103924
      dx2y2   :     0.087802
      dxy     :     0.080551
      f0      :     0.008536  f :     0.049766
      f+1     :     0.009764
      f-1     :     0.005402
      f+2     :     0.007538
      f-2     :     0.005798
      f+3     :     0.005237
      f-3     :     0.007491
 50 H s       :     0.797274  s :     0.797274
      pz      :     0.024259  p :     0.065786
      px      :     0.023059
      py      :     0.018468
 51 H s       :     0.801904  s :     0.801904
      pz      :     0.018838  p :     0.068921
      px      :     0.018663
      py      :     0.031420
 52 H s       :     0.801647  s :     0.801647
      pz      :     0.015898  p :     0.063992
      px      :     0.014064
      py      :     0.034030
 53 H s       :     0.798523  s :     0.798523
      pz      :     0.015947  p :     0.065386
      px      :     0.032167
      py      :     0.017272
 54 H s       :     0.802481  s :     0.802481
      pz      :     0.028642  p :     0.072913
      px      :     0.020883
      py      :     0.023389
 55 H s       :     0.803726  s :     0.803726
      pz      :     0.020740  p :     0.074425
      px      :     0.026704
      py      :     0.026981
 56 H s       :     0.804559  s :     0.804559
      pz      :     0.019247  p :     0.067009
      px      :     0.032377
      py      :     0.015384
 57 H s       :     0.804735  s :     0.804735
      pz      :     0.014725  p :     0.068111
      px      :     0.015200
      py      :     0.038186
 58 H s       :     0.799711  s :     0.799711
      pz      :     0.013834  p :     0.061630
      px      :     0.030038
      py      :     0.017757
 59 H s       :     0.796299  s :     0.796299
      pz      :     0.023456  p :     0.070456
      px      :     0.014834
      py      :     0.032166
 60 C s       :     2.794975  s :     2.794975
      pz      :     0.988822  p :     3.021616
      px      :     1.032334
      py      :     1.000460
      dz2     :     0.099365  d :     0.393995
      dxz     :     0.061839
      dyz     :     0.091228
      dx2y2   :     0.044397
      dxy     :     0.097166
      f0      :     0.006197  f :     0.043163
      f+1     :     0.006991
      f-1     :     0.010050
      f+2     :     0.005099
      f-2     :     0.005612
      f+3     :     0.003486
      f-3     :     0.005727
 61 C s       :     2.768093  s :     2.768093
      pz      :     1.008340  p :     3.035532
      px      :     1.029417
      py      :     0.997774
      dz2     :     0.059529  d :     0.409676
      dxz     :     0.098962
      dyz     :     0.096662
      dx2y2   :     0.091100
      dxy     :     0.063423
      f0      :     0.007843  f :     0.046928
      f+1     :     0.001963
      f-1     :     0.011034
      f+2     :     0.007404
      f-2     :     0.005439
      f+3     :     0.008386
      f-3     :     0.004859
 62 C s       :     2.793797  s :     2.793797
      pz      :     0.994178  p :     3.017050
      px      :     1.026469
      py      :     0.996403
      dz2     :     0.110737  d :     0.405493
      dxz     :     0.060911
      dyz     :     0.094449
      dx2y2   :     0.043101
      dxy     :     0.096296
      f0      :     0.006495  f :     0.044266
      f+1     :     0.007999
      f-1     :     0.008617
      f+2     :     0.007568
      f-2     :     0.006253
      f+3     :     0.002864
      f-3     :     0.004469
 63 C s       :     2.778118  s :     2.778118
      pz      :     0.995629  p :     3.035536
      px      :     1.040555
      py      :     0.999352
      dz2     :     0.080237  d :     0.405786
      dxz     :     0.082957
      dyz     :     0.098238
      dx2y2   :     0.072423
      dxy     :     0.071931
      f0      :     0.008753  f :     0.044310
      f+1     :     0.004833
      f-1     :     0.007568
      f+2     :     0.006484
      f-2     :     0.004866
      f+3     :     0.006671
      f-3     :     0.005135
 64 C s       :     2.789764  s :     2.789764
      pz      :     0.993568  p :     3.029517
      px      :     1.032718
      py      :     1.003231
      dz2     :     0.082081  d :     0.397510
      dxz     :     0.079452
      dyz     :     0.093324
      dx2y2   :     0.058778
      dxy     :     0.083875
      f0      :     0.008653  f :     0.043508
      f+1     :     0.004629
      f-1     :     0.008183
      f+2     :     0.005602
      f-2     :     0.005502
      f+3     :     0.005421
      f-3     :     0.005517
 65 H s       :     0.805843  s :     0.805843
      pz      :     0.013886  p :     0.062020
      px      :     0.030384
      py      :     0.017750
 66 H s       :     0.803059  s :     0.803059
      pz      :     0.016216  p :     0.066917
      px      :     0.027283
      py      :     0.023418
 67 H s       :     0.800402  s :     0.800402
      pz      :     0.023464  p :     0.071512
      px      :     0.031185
      py      :     0.016863
 68 H s       :     0.797403  s :     0.797403
      pz      :     0.022312  p :     0.070977
      px      :     0.031682
      py      :     0.016983
 69 H s       :     0.804944  s :     0.804944
      pz      :     0.011998  p :     0.059408
      px      :     0.030430
      py      :     0.016979
 70 H s       :     0.802796  s :     0.802796
      pz      :     0.012827  p :     0.060100
      px      :     0.022920
      py      :     0.024352
 71 H s       :     0.807583  s :     0.807583
      pz      :     0.030024  p :     0.074894
      px      :     0.026732
      py      :     0.018137
 72 H s       :     0.801017  s :     0.801017
      pz      :     0.016518  p :     0.064302
      px      :     0.031595
      py      :     0.016189
 73 H s       :     0.803882  s :     0.803882
      pz      :     0.016535  p :     0.062286
      px      :     0.028875
      py      :     0.016876
 74 H s       :     0.806943  s :     0.806943
      pz      :     0.020782  p :     0.069666
      px      :     0.029917
      py      :     0.018967
 75 C s       :     2.787252  s :     2.787252
      pz      :     1.023189  p :     3.031991
      px      :     1.009694
      py      :     0.999107
      dz2     :     0.067926  d :     0.401476
      dxz     :     0.089724
      dyz     :     0.057982
      dx2y2   :     0.095687
      dxy     :     0.090157
      f0      :     0.004577  f :     0.044841
      f+1     :     0.006030
      f-1     :     0.004473
      f+2     :     0.007937
      f-2     :     0.004290
      f+3     :     0.008170
      f-3     :     0.009366
 76 C s       :     2.795508  s :     2.795508
      pz      :     1.014137  p :     3.017025
      px      :     1.010330
      py      :     0.992558
      dz2     :     0.057314  d :     0.412081
      dxz     :     0.090503
      dyz     :     0.077210
      dx2y2   :     0.091358
      dxy     :     0.095695
      f0      :     0.004146  f :     0.044919
      f+1     :     0.004927
      f-1     :     0.007438
      f+2     :     0.004142
      f-2     :     0.007914
      f+3     :     0.008642
      f-3     :     0.007711
 77 C s       :     2.793161  s :     2.793161
      pz      :     1.025195  p :     3.036275
      px      :     1.001981
      py      :     1.009099
      dz2     :     0.064888  d :     0.396000
      dxz     :     0.062404
      dyz     :     0.081480
      dx2y2   :     0.093417
      dxy     :     0.093812
      f0      :     0.005014  f :     0.044158
      f+1     :     0.004260
      f-1     :     0.003663
      f+2     :     0.005987
      f-2     :     0.007609
      f+3     :     0.010444
      f-3     :     0.007179
 78 C s       :     2.800391  s :     2.800391
      pz      :     1.041201  p :     3.032717
      px      :     1.006221
      py      :     0.985294
      dz2     :     0.045832  d :     0.362367
      dxz     :     0.084262
      dyz     :     0.068971
      dx2y2   :     0.085390
      dxy     :     0.077912
      f0      :     0.003709  f :     0.038238
      f+1     :     0.004297
      f-1     :     0.006274
      f+2     :     0.004865
      f-2     :     0.005030
      f+3     :     0.007810
      f-3     :     0.006254
 79 C s       :     2.789572  s :     2.789572
      pz      :     1.039160  p :     3.029355
      px      :     1.008577
      py      :     0.981618
      dz2     :     0.054669  d :     0.398926
      dxz     :     0.082975
      dyz     :     0.066080
      dx2y2   :     0.091156
      dxy     :     0.104046
      f0      :     0.005076  f :     0.042422
      f+1     :     0.004849
      f-1     :     0.003173
      f+2     :     0.006620
      f-2     :     0.005544
      f+3     :     0.007302
      f-3     :     0.009858
 80 H s       :     0.802059  s :     0.802059
      pz      :     0.019084  p :     0.064440
      px      :     0.016081
      py      :     0.029275
 81 H s       :     0.804925  s :     0.804925
      pz      :     0.032940  p :     0.065546
      px      :     0.018084
      py      :     0.014523
 82 H s       :     0.800187  s :     0.800187
      pz      :     0.022868  p :     0.061961
      px      :     0.021301
      py      :     0.017792
 83 H s       :     0.806421  s :     0.806421
      pz      :     0.030218  p :     0.061876
      px      :     0.017981
      py      :     0.013677
 84 H s       :     0.805794  s :     0.805794
      pz      :     0.023570  p :     0.069296
      px      :     0.016968
      py      :     0.028757
 85 H s       :     0.805392  s :     0.805392
      pz      :     0.032231  p :     0.058983
      px      :     0.011879
      py      :     0.014872
 86 H s       :     0.802399  s :     0.802399
      pz      :     0.032484  p :     0.068635
      px      :     0.017490
      py      :     0.018661
 87 H s       :     0.808566  s :     0.808566
      pz      :     0.026845  p :     0.072055
      px      :     0.029403
      py      :     0.015807
 88 H s       :     0.808417  s :     0.808417
      pz      :     0.036068  p :     0.071588
      px      :     0.018352
      py      :     0.017168
 89 H s       :     0.803891  s :     0.803891
      pz      :     0.021050  p :     0.062739
      px      :     0.016522
      py      :     0.025167


                      *****************************
                      * 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      6.2130     6.0000    -0.2130     4.0122     3.6778     0.3344
  1 C      6.1637     6.0000    -0.1637     3.9718     3.6421     0.3296
  2 C      6.2636     6.0000    -0.2636     3.9687     3.6448     0.3239
  3 C      6.2279     6.0000    -0.2279     3.9555     3.6349     0.3206
  4 C      6.1810     6.0000    -0.1810     3.9669     3.6473     0.3196
  5 H      0.9226     1.0000     0.0774     0.9932     0.9379     0.0553
  6 H      0.8731     1.0000     0.1269     0.9740     0.9231     0.0509
  7 H      0.8723     1.0000     0.1277     0.9767     0.9243     0.0524
  8 H      0.9720     1.0000     0.0280     1.0322     0.9715     0.0607
  9 H      0.8798     1.0000     0.1202     0.9735     0.9239     0.0496
 10 H      0.8832     1.0000     0.1168     0.9677     0.9146     0.0531
 11 H      0.8801     1.0000     0.1199     0.9723     0.9220     0.0503
 12 H      0.8945     1.0000     0.1055     0.9780     0.9215     0.0565
 13 H      0.8900     1.0000     0.1100     0.9753     0.9233     0.0520
 14 H      0.8801     1.0000     0.1199     0.9788     0.9281     0.0508
 15 C      6.2612     6.0000    -0.2612     3.9708     3.6457     0.3251
 16 C      6.2076     6.0000    -0.2076     4.0070     3.6915     0.3155
 17 C      6.2615     6.0000    -0.2615     3.9854     3.6580     0.3274
 18 C      6.1200     6.0000    -0.1200     3.9633     3.6490     0.3144
 19 C      6.2380     6.0000    -0.2380     4.0071     3.6907     0.3163
 20 H      0.8972     1.0000     0.1028     0.9771     0.9217     0.0555
 21 H      0.8738     1.0000     0.1262     0.9712     0.9218     0.0494
 22 H      0.8839     1.0000     0.1161     0.9789     0.9308     0.0481
 23 H      0.8768     1.0000     0.1232     0.9761     0.9273     0.0488
 24 H      0.8804     1.0000     0.1196     0.9685     0.9154     0.0532
 25 H      0.8838     1.0000     0.1162     0.9741     0.9221     0.0519
 26 H      0.8863     1.0000     0.1137     0.9785     0.9306     0.0479
 27 H      0.9478     1.0000     0.0522     1.0090     0.9512     0.0578
 28 H      0.8837     1.0000     0.1163     0.9806     0.9323     0.0484
 29 H      0.8966     1.0000     0.1034     0.9813     0.9279     0.0534
 30 C      6.1830     6.0000    -0.1830     3.9821     3.6730     0.3091
 31 C      6.2177     6.0000    -0.2177     3.9974     3.6782     0.3191
 32 C      6.2160     6.0000    -0.2160     3.9993     3.6756     0.3237
 33 C      6.2439     6.0000    -0.2439     3.9554     3.6305     0.3248
 34 C      6.2266     6.0000    -0.2266     3.9367     3.6210     0.3158
 35 H      0.8890     1.0000     0.1110     0.9759     0.9250     0.0509
 36 H      0.8922     1.0000     0.1078     0.9880     0.9390     0.0490
 37 H      0.8868     1.0000     0.1132     0.9875     0.9358     0.0517
 38 H      0.8915     1.0000     0.1085     0.9797     0.9293     0.0505
 39 H      0.9014     1.0000     0.0986     0.9809     0.9249     0.0560
 40 H      0.8748     1.0000     0.1252     0.9804     0.9317     0.0488
 41 H      0.8935     1.0000     0.1065     0.9845     0.9322     0.0523
 42 H      0.8838     1.0000     0.1162     0.9775     0.9256     0.0520
 43 H      0.9041     1.0000     0.0959     0.9773     0.9230     0.0543
 44 H      0.8907     1.0000     0.1093     0.9750     0.9255     0.0496
 45 C      6.2449     6.0000    -0.2449     4.0197     3.7039     0.3158
 46 C      6.1624     6.0000    -0.1624     4.0241     3.7108     0.3133
 47 C      6.2078     6.0000    -0.2078     4.0021     3.6872     0.3149
 48 C      6.2693     6.0000    -0.2693     3.9737     3.6396     0.3342
 49 C      6.1910     6.0000    -0.1910     3.9422     3.6231     0.3191
 50 H      0.8793     1.0000     0.1207     0.9684     0.9183     0.0501
 51 H      0.8821     1.0000     0.1179     0.9794     0.9305     0.0490
 52 H      0.8852     1.0000     0.1148     0.9770     0.9269     0.0501
 53 H      0.8936     1.0000     0.1064     0.9809     0.9295     0.0513
 54 H      0.8804     1.0000     0.1196     0.9771     0.9291     0.0480
 55 H      0.9051     1.0000     0.0949     0.9921     0.9423     0.0498
 56 H      0.8858     1.0000     0.1142     0.9778     0.9269     0.0509
 57 H      0.9202     1.0000     0.0798     0.9894     0.9339     0.0555
 58 H      0.8814     1.0000     0.1186     0.9707     0.9198     0.0510
 59 H      0.9298     1.0000     0.0702     1.0040     0.9485     0.0555
 60 C      6.2195     6.0000    -0.2195     3.9713     3.6474     0.3239
 61 C      6.1743     6.0000    -0.1743     4.0017     3.6964     0.3053
 62 C      6.2306     6.0000    -0.2306     4.0115     3.6899     0.3216
 63 C      6.2234     6.0000    -0.2234     3.9758     3.6596     0.3162
 64 C      6.2404     6.0000    -0.2404     3.9616     3.6391     0.3225
 65 H      0.9043     1.0000     0.0957     0.9959     0.9415     0.0544
 66 H      0.8913     1.0000     0.1087     0.9779     0.9268     0.0511
 67 H      0.8917     1.0000     0.1083     0.9836     0.9352     0.0483
 68 H      0.8883     1.0000     0.1117     0.9783     0.9296     0.0487
 69 H      0.8867     1.0000     0.1133     0.9754     0.9223     0.0530
 70 H      0.8871     1.0000     0.1129     0.9744     0.9217     0.0528
 71 H      0.8834     1.0000     0.1166     0.9797     0.9317     0.0481
 72 H      0.8964     1.0000     0.1036     0.9783     0.9254     0.0529
 73 H      0.8905     1.0000     0.1095     0.9787     0.9265     0.0523
 74 H      0.8911     1.0000     0.1089     0.9745     0.9236     0.0508
 75 C      6.2130     6.0000    -0.2130     3.9810     3.6629     0.3181
 76 C      6.2330     6.0000    -0.2330     3.9514     3.6266     0.3248
 77 C      6.2263     6.0000    -0.2263     3.9818     3.6576     0.3242
 78 C      6.2216     6.0000    -0.2216     3.9770     3.6525     0.3245
 79 C      6.1814     6.0000    -0.1814     3.9799     3.6577     0.3222
 80 H      0.8825     1.0000     0.1175     0.9787     0.9283     0.0504
 81 H      0.8924     1.0000     0.1076     0.9895     0.9379     0.0516
 82 H      0.8967     1.0000     0.1033     0.9749     0.9208     0.0541
 83 H      0.8848     1.0000     0.1152     0.9751     0.9234     0.0517
 84 H      0.8923     1.0000     0.1077     0.9797     0.9289     0.0509
 85 H      0.8797     1.0000     0.1203     0.9728     0.9204     0.0524
 86 H      0.8927     1.0000     0.1073     0.9824     0.9294     0.0530
 87 H      0.8749     1.0000     0.1251     0.9767     0.9286     0.0481
 88 H      0.9350     1.0000     0.0650     1.0157     0.9619     0.0538
 89 H      0.8863     1.0000     0.1137     0.9764     0.9241     0.0523

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9154 B(  0-C ,  4-C ) :   0.9105 B(  0-C ,  5-H ) :   0.9417 
B(  0-C ,  6-H ) :   0.9223 B(  1-C ,  2-C ) :   0.9032 B(  1-C ,  7-H ) :   0.9212 
B(  1-C ,  8-H ) :   0.9461 B(  2-C ,  3-C ) :   0.9032 B(  2-C ,  9-H ) :   0.9332 
B(  2-C , 10-H ) :   0.9280 B(  3-C ,  4-C ) :   0.9132 B(  3-C , 11-H ) :   0.9354 
B(  3-C , 12-H ) :   0.9315 B(  4-C , 13-H ) :   0.9305 B(  4-C , 14-H ) :   0.9357 
B( 15-C , 16-C ) :   0.9153 B( 15-C , 19-C ) :   0.9067 B( 15-C , 20-H ) :   0.9415 
B( 15-C , 21-H ) :   0.9361 B( 16-C , 17-C ) :   0.9178 B( 16-C , 22-H ) :   0.9431 
B( 16-C , 23-H ) :   0.9389 B( 17-C , 18-C ) :   0.9068 B( 17-C , 24-H ) :   0.9276 
B( 17-C , 25-H ) :   0.9435 B( 18-C , 19-C ) :   0.9299 B( 18-C , 26-H ) :   0.9297 
B( 18-C , 27-H ) :   0.9337 B( 19-C , 28-H ) :   0.9359 B( 19-C , 29-H ) :   0.9396 
B( 30-C , 31-C ) :   0.9130 B( 30-C , 34-C ) :   0.9107 B( 30-C , 35-H ) :   0.9306 
B( 30-C , 36-H ) :   0.9468 B( 31-C , 32-C ) :   0.9241 B( 31-C , 37-H ) :   0.9388 
B( 31-C , 38-H ) :   0.9322 B( 32-C , 33-C ) :   0.9101 B( 32-C , 39-H ) :   0.9376 
B( 32-C , 40-H ) :   0.9311 B( 33-C , 34-C ) :   0.8848 B( 33-C , 41-H ) :   0.9474 
B( 33-C , 42-H ) :   0.9288 B( 34-C , 43-H ) :   0.9394 B( 34-C , 44-H ) :   0.9397 
B( 45-C , 46-C ) :   0.9277 B( 45-C , 49-C ) :   0.9195 B( 45-C , 50-H ) :   0.9466 
B( 45-C , 51-H ) :   0.9362 B( 46-C , 47-C ) :   0.9327 B( 46-C , 52-H ) :   0.9341 
B( 46-C , 53-H ) :   0.9429 B( 47-C , 48-C ) :   0.9026 B( 47-C , 54-H ) :   0.9374 
B( 47-C , 55-H ) :   0.9448 B( 48-C , 49-C ) :   0.8986 B( 48-C , 56-H ) :   0.9394 
B( 48-C , 57-H ) :   0.9368 B( 49-C , 58-H ) :   0.9262 B( 49-C , 59-H ) :   0.9450 
B( 60-C , 61-C ) :   0.9112 B( 60-C , 64-C ) :   0.9004 B( 60-C , 65-H ) :   0.9365 
B( 60-C , 66-H ) :   0.9423 B( 61-C , 62-C ) :   0.9352 B( 61-C , 67-H ) :   0.9434 
B( 61-C , 68-H ) :   0.9440 B( 62-C , 63-C ) :   0.9125 B( 62-C , 69-H ) :   0.9307 
B( 62-C , 70-H ) :   0.9365 B( 63-C , 64-C ) :   0.9068 B( 63-C , 71-H ) :   0.9419 
B( 63-C , 72-H ) :   0.9421 B( 64-C , 73-H ) :   0.9351 B( 64-C , 74-H ) :   0.9376 
B( 75-C , 76-C ) :   0.9001 B( 75-C , 79-C ) :   0.9163 B( 75-C , 80-H ) :   0.9297 
B( 75-C , 81-H ) :   0.9488 B( 76-C , 77-C ) :   0.9072 B( 76-C , 82-H ) :   0.9475 
B( 76-C , 83-H ) :   0.9277 B( 77-C , 78-C ) :   0.9035 B( 77-C , 84-H ) :   0.9454 
B( 77-C , 85-H ) :   0.9242 B( 78-C , 79-C ) :   0.8977 B( 78-C , 86-H ) :   0.9467 
B( 78-C , 87-H ) :   0.9327 B( 79-C , 88-H ) :   0.9617 B( 79-C , 89-H ) :   0.9206 



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

Total time                : 1908.878 sec
Integral trafo            :   18.687 sec (  1.0%)
FC preparation            :   39.411 sec (  2.1%)
I/O of integrals          :    0.591 sec (  0.0%)
K(i,j) Operators          :  100.037 sec (  5.2%)
T(i,j) pair energies      :    8.326 sec (  0.4%)
V-calculation             :    0.128 sec (  0.0%)
V**(-1/2)                 :    0.796 sec (  0.0%)
Gamma(ia|P)               :   92.034 sec (  4.8%)
Gamma-Trafo               :    6.746 sec (  0.4%)
D(virtual)                :    2.750 sec (  0.1%)
D(internal)               :  257.313 sec ( 13.5%)
W(virtual)                :    5.493 sec (  0.3%)
W(internal)               :  592.823 sec ( 31.1%)
L(virtual)                :  104.622 sec (  5.5%)
L(internal)               :    3.405 sec (  0.2%)
G(D)                      :   26.425 sec (  1.4%)
G(Z)                      :   27.165 sec (  1.4%)
Z-Vector Solution         :   66.479 sec (  3.5%)
3-Index Derivative        :  144.020 sec (  7.5%)
2-Index Derivative        :    1.210 sec (  0.1%)
Separable Gradient (RIJ)  :   29.016 sec (  1.5%)
Separable Gradient (COSX) :  228.132 sec ( 12.0%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.281108366 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00151378  -0.00798216  -0.02542150
  1:  -0.01499641  -0.01351128   0.00885789
  2:   0.02498478   0.01700114  -0.00162404
  3:   0.00461259  -0.05108943  -0.01062320
  4:  -0.01777484   0.03569770   0.00161928
  5:   0.01064194   0.00882176  -0.00968136
  6:  -0.00986670  -0.01490328  -0.00450254
  7:  -0.01139747  -0.02083922   0.01441464
  8:   0.00091227   0.00509948  -0.00471303
  9:   0.00324697   0.01250183  -0.00781290
 10:   0.00440737  -0.00210447   0.00040808
 11:   0.00260870  -0.00121613   0.01172017
 12:  -0.00392907   0.03183792  -0.00373477
 13:   0.00270374  -0.00768665   0.01633244
 14:   0.00304574   0.01237183   0.01083847
 15:  -0.03377941   0.02872057  -0.01113989
 16:  -0.00115233  -0.04184594  -0.01502328
 17:   0.02380620   0.00554346   0.02374252
 18:  -0.03256975   0.00742326   0.02532052
 19:  -0.01629529   0.04054038  -0.01554106
 20:   0.01769191  -0.00725299   0.00368647
 21:   0.00646675  -0.00456564  -0.00282622
 22:   0.02873481   0.00430537   0.01227473
 23:  -0.02231104   0.00237811   0.00065134
 24:  -0.01765734   0.00559079  -0.01784168
 25:  -0.00884102   0.00534591   0.00874128
 26:   0.00352519  -0.02041749  -0.00176736
 27:   0.02720618  -0.00407009   0.00106495
 28:   0.01419566  -0.01067470  -0.01478000
 29:   0.01060480  -0.01084817   0.00562538
 30:  -0.00001164   0.01420250  -0.03283039
 31:   0.00627036   0.00185121  -0.00127115
 32:  -0.00338435  -0.03588102   0.04788303
 33:  -0.00462368   0.01646647  -0.00740005
 34:  -0.04345268  -0.02522685   0.00998456
 35:   0.00744931   0.00551810   0.01356351
 36:   0.02292939  -0.00544493   0.02384694
 37:  -0.00604836   0.00332492  -0.01481081
 38:   0.00751154  -0.00025786   0.00271187
 39:  -0.00710515   0.00879247  -0.02446653
 40:   0.00200537   0.00051160  -0.00099837
 41:  -0.01044848   0.01592432   0.00832822
 42:   0.01327270  -0.00394656   0.01108880
 43:   0.01112695   0.01218973  -0.02015535
 44:   0.00487706  -0.00857182  -0.01486213
 45:   0.00872375   0.00164811  -0.01026224
 46:   0.00437890  -0.00251858   0.00454656
 47:  -0.03381695   0.01571557  -0.03892454
 48:   0.00921382  -0.02043709   0.01146207
 49:  -0.01833930   0.01196256   0.01585349
 50:  -0.00265079  -0.00041232  -0.00540167
 51:  -0.00153776  -0.01682447  -0.00458375
 52:   0.00113270   0.00306738  -0.00619851
 53:   0.00354370  -0.00385330   0.01086132
 54:  -0.00822571  -0.01851834   0.02002735
 55:   0.02399168   0.02201828   0.01704623
 56:   0.00370507   0.00145885   0.01059738
 57:   0.00449204  -0.00413349  -0.00102977
 58:   0.01191513   0.00864546  -0.00448534
 59:  -0.00483708  -0.00171632  -0.01994113
 60:  -0.00145143   0.00941686   0.02582387
 61:   0.01173049   0.02061201   0.02886898
 62:  -0.01107824  -0.02599501   0.01089665
 63:   0.04316781   0.00460773  -0.02540119
 64:  -0.01526821  -0.00526779  -0.01586219
 65:  -0.01490793  -0.01474302   0.00262457
 66:   0.00028755   0.00333226  -0.00475724
 67:  -0.01747809  -0.00400994  -0.02031318
 68:   0.01249212  -0.01309267  -0.02028412
 69:   0.01734639   0.01600040  -0.00094938
 70:  -0.01162372   0.01589040   0.00670820
 71:  -0.03252115  -0.01365720   0.01868929
 72:  -0.00037010   0.00534398  -0.00418055
 73:   0.01122144  -0.00345405  -0.00867536
 74:   0.00886227   0.00576982   0.00730723
 75:  -0.00204867  -0.01735115   0.01834142
 76:   0.03193053   0.01270323  -0.01334042
 77:  -0.00650505   0.01783727   0.01114362
 78:   0.03992146  -0.00108092  -0.01735047
 79:  -0.02992462  -0.00890094   0.02752149
 80:   0.00253553  -0.00649119  -0.00280303
 81:  -0.00675927   0.00702603  -0.00029128
 82:   0.00310865   0.00418485   0.02325978
 83:  -0.00334436  -0.00433683  -0.01614714
 84:  -0.00906388  -0.00907268  -0.00634720
 85:  -0.01252505   0.01511411  -0.02270857
 86:   0.00001491  -0.00797525  -0.00204963
 87:  -0.01556977   0.01515320   0.01420839
 88:  -0.00223463  -0.00482134  -0.01544782
 89:   0.01092028  -0.01291992   0.00350015

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.254152
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1575.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.281108366406
-------------------------   --------------------


                            ***************************************
                            *     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  = (39.970639, 46.540858 37.848344)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.21461      -0.29541      -0.18614
Nuclear contribution   :      0.18477       0.23297       0.27314
                        -----------------------------------------
Total Dipole Moment    :     -0.02985      -0.06244       0.08700
                        -----------------------------------------
Magnitude (a.u.)       :      0.11117
Magnitude (Debye)      :      0.28256



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004960     0.002592     0.002125 
Rotational constants in MHz :   148.711183    77.698306    63.714215 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.083919    -0.072537    -0.007322 
x,y,z [Debye]:     0.213306    -0.184375    -0.018611 

 

                         *** 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  = (39.970639, 46.540858 37.848344)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.21436      -0.29478      -0.18537
Nuclear contribution   :      0.18477       0.23297       0.27314
                        -----------------------------------------
Total Dipole Moment    :     -0.02959      -0.06181       0.08777
                        -----------------------------------------
Magnitude (a.u.)       :      0.11135
Magnitude (Debye)      :      0.28303



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004960     0.002592     0.002125 
Rotational constants in MHz :   148.711183    77.698306    63.714215 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.084714    -0.071915    -0.007128 
x,y,z [Debye]:     0.215326    -0.182793    -0.018119 

 

                           *** 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  = (39.970639, 46.540858 37.848344)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.20424      -0.28666      -0.19026
Nuclear contribution   :      0.18477       0.23297       0.27314
                        -----------------------------------------
Total Dipole Moment    :     -0.01947      -0.05369       0.08287
                        -----------------------------------------
Magnitude (a.u.)       :      0.10064
Magnitude (Debye)      :      0.25581



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004960     0.002592     0.002125 
Rotational constants in MHz :   148.711183    77.698306    63.714215 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.080629    -0.059225    -0.010967 
x,y,z [Debye]:     0.204943    -0.150539    -0.027875 

 

Timings for individual modules:

Sum of individual times         ...     2196.104 sec (=  36.602 min)
GTO integral calculation        ...        5.864 sec (=   0.098 min)   0.3 %
SCF iterations                  ...      277.793 sec (=   4.630 min)  12.6 %
MP2 module                      ...     1912.448 sec (=  31.874 min)  87.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 36 minutes 43 seconds 28 msec
