
                                 *****************
                                 * 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  17.35  15  20.03  #1
| 14>   C  18.86  15.08  19.84  #2
| 15>   C  19.33  13.73  19.29  #3
| 16>   C  18.21  12.67  19.64  #4
| 17>   C  16.97  13.44  19.97  #5
| 18>   H  16.71  15.64  19.33  #6
| 19>   H  16.97  15.38  20.92  #7
| 20>   H  19.4  15.23  20.78  #8
| 21>   H  19.04  15.96  19.27  #9
| 22>   H  20.22  13.45  19.9  #10
| 23>   H  19.67  13.78  18.23  #11
| 24>   H  18.53  12.16  20.53  #12
| 25>   H  18.04  12.02  18.81  #13
| 26>   H  16.75  13.21  21.02  #14
| 27>   H  16.1  13.26  19.39  #15
| 28>   C  11.85  15.48  21.69  #16
| 29>   C  11.28  15.76  20.32  #17
| 30>   C  12.3  16.36  19.35  #18
| 31>   C  13.65  16  20.08  #19
| 32>   C  13.3  15.85  21.63  #20
| 33>   H  11.79  14.47  22.05  #21
| 34>   H  11.32  16.08  22.29  #22
| 35>   H  10.36  16.39  20.32  #23
| 36>   H  10.82  14.92  19.86  #24
| 37>   H  12.21  17.46  19.23  #25
| 38>   H  12.4  15.8  18.36  #26
| 39>   H  14.3  16.9  19.91  #27
| 40>   H  14.13  15.09  19.66  #28
| 41>   H  13.55  16.76  22.13  #29
| 42>   H  13.96  15.07  22.02  #30
| 43>   C  22.81  18.7  18.19  #31
| 44>   C  22.93  20.25  17.85  #32
| 45>   C  21.59  20.93  18.28  #33
| 46>   C  20.6  19.82  18.68  #34
| 47>   C  21.23  18.49  18.34  #35
| 48>   H  23.23  18.52  19.18  #36
| 49>   H  23.23  18.09  17.33  #37
| 50>   H  23  20.48  16.78  #38
| 51>   H  23.77  20.78  18.37  #39
| 52>   H  21.22  21.52  17.46  #40
| 53>   H  21.75  21.63  19.08  #41
| 54>   H  19.57  19.84  18.25  #42
| 55>   H  20.49  19.96  19.66  #43
| 56>   H  20.88  18.04  17.41  #44
| 57>   H  20.89  17.85  19.16  #45
| 58>   C  17.22  6.74  20.2  #46
| 59>   C  18.52  6.26  19.45  #47
| 60>   C  18.8  7.28  18.28  #48
| 61>   C  17.49  8.12  18.16  #49
| 62>   C  16.77  8.12  19.55  #50
| 63>   H  17.29  6.8  21.3  #51
| 64>   H  16.4  5.97  19.89  #52
| 65>   H  18.38  5.24  19.05  #53
| 66>   H  19.35  6.24  20.16  #54
| 67>   H  19.09  6.85  17.36  #55
| 68>   H  19.65  7.92  18.62  #56
| 69>   H  16.91  7.88  17.27  #57
| 70>   H  17.88  9.2  17.99  #58
| 71>   H  15.7  8.13  19.56  #59
| 72>   H  17.1  8.87  20.26  #60
| 73>   C  19.68  15.63  24.83  #61
| 74>   C  19.2  14.48  23.86  #62
| 75>   C  20.48  13.86  23.24  #63
| 76>   C  21.65  14.78  23.55  #64
| 77>   C  21.15  15.93  24.51  #65
| 78>   H  19.52  15.26  25.84  #66
| 79>   H  19.12  16.56  24.61  #67
| 80>   H  18.47  14.72  23.14  #68
| 81>   H  18.69  13.7  24.48  #69
| 82>   H  20.26  13.7  22.16  #70
| 83>   H  20.67  12.87  23.68  #71
| 84>   H  21.89  15.24  22.63  #72
| 85>   H  22.55  14.33  24.07  #73
| 86>   H  21.15  16.91  23.99  #74
| 87>   H  21.74  15.97  25.37  #75
| 88>   C  12.01  10.51  17.9  #76
| 89>   C  11.95  9.73  19.27  #77
| 90>   C  13.27  9.99  20.03  #78
| 91>   C  14.13  10.85  19.13  #79
| 92>   C  13.52  11.03  17.73  #80
| 93>   H  11.35  11.43  17.97  #81
| 94>   H  11.68  9.92  17.03  #82
| 95>   H  11.82  8.66  19.09  #83
| 96>   H  11.1  10.06  19.85  #84
| 97>   H  13.7  9.06  20.3  #85
| 98>   H  13.05  10.51  20.98  #86
| 99>   H  15.14  10.41  19.21  #87
|100>   H  14.3  11.87  19.62  #88
|101>   H  14.12  10.69  16.86  #89
|102>   H  13.45  12.11  17.55  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.350000   15.000000   20.030000
  C     18.860000   15.080000   19.840000
  C     19.330000   13.730000   19.290000
  C     18.210000   12.670000   19.640000
  C     16.970000   13.440000   19.970000
  H     16.710000   15.640000   19.330000
  H     16.970000   15.380000   20.920000
  H     19.400000   15.230000   20.780000
  H     19.040000   15.960000   19.270000
  H     20.220000   13.450000   19.900000
  H     19.670000   13.780000   18.230000
  H     18.530000   12.160000   20.530000
  H     18.040000   12.020000   18.810000
  H     16.750000   13.210000   21.020000
  H     16.100000   13.260000   19.390000
  C     11.850000   15.480000   21.690000
  C     11.280000   15.760000   20.320000
  C     12.300000   16.360000   19.350000
  C     13.650000   16.000000   20.080000
  C     13.300000   15.850000   21.630000
  H     11.790000   14.470000   22.050000
  H     11.320000   16.080000   22.290000
  H     10.360000   16.390000   20.320000
  H     10.820000   14.920000   19.860000
  H     12.210000   17.460000   19.230000
  H     12.400000   15.800000   18.360000
  H     14.300000   16.900000   19.910000
  H     14.130000   15.090000   19.660000
  H     13.550000   16.760000   22.130000
  H     13.960000   15.070000   22.020000
  C     22.810000   18.700000   18.190000
  C     22.930000   20.250000   17.850000
  C     21.590000   20.930000   18.280000
  C     20.600000   19.820000   18.680000
  C     21.230000   18.490000   18.340000
  H     23.230000   18.520000   19.180000
  H     23.230000   18.090000   17.330000
  H     23.000000   20.480000   16.780000
  H     23.770000   20.780000   18.370000
  H     21.220000   21.520000   17.460000
  H     21.750000   21.630000   19.080000
  H     19.570000   19.840000   18.250000
  H     20.490000   19.960000   19.660000
  H     20.880000   18.040000   17.410000
  H     20.890000   17.850000   19.160000
  C     17.220000    6.740000   20.200000
  C     18.520000    6.260000   19.450000
  C     18.800000    7.280000   18.280000
  C     17.490000    8.120000   18.160000
  C     16.770000    8.120000   19.550000
  H     17.290000    6.800000   21.300000
  H     16.400000    5.970000   19.890000
  H     18.380000    5.240000   19.050000
  H     19.350000    6.240000   20.160000
  H     19.090000    6.850000   17.360000
  H     19.650000    7.920000   18.620000
  H     16.910000    7.880000   17.270000
  H     17.880000    9.200000   17.990000
  H     15.700000    8.130000   19.560000
  H     17.100000    8.870000   20.260000
  C     19.680000   15.630000   24.830000
  C     19.200000   14.480000   23.860000
  C     20.480000   13.860000   23.240000
  C     21.650000   14.780000   23.550000
  C     21.150000   15.930000   24.510000
  H     19.520000   15.260000   25.840000
  H     19.120000   16.560000   24.610000
  H     18.470000   14.720000   23.140000
  H     18.690000   13.700000   24.480000
  H     20.260000   13.700000   22.160000
  H     20.670000   12.870000   23.680000
  H     21.890000   15.240000   22.630000
  H     22.550000   14.330000   24.070000
  H     21.150000   16.910000   23.990000
  H     21.740000   15.970000   25.370000
  C     12.010000   10.510000   17.900000
  C     11.950000    9.730000   19.270000
  C     13.270000    9.990000   20.030000
  C     14.130000   10.850000   19.130000
  C     13.520000   11.030000   17.730000
  H     11.350000   11.430000   17.970000
  H     11.680000    9.920000   17.030000
  H     11.820000    8.660000   19.090000
  H     11.100000   10.060000   19.850000
  H     13.700000    9.060000   20.300000
  H     13.050000   10.510000   20.980000
  H     15.140000   10.410000   19.210000
  H     14.300000   11.870000   19.620000
  H     14.120000   10.690000   16.860000
  H     13.450000   12.110000   17.550000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   32.786748   28.345892   37.851214
   1 C     6.0000    0    12.011   35.640235   28.497070   37.492166
   2 C     6.0000    0    12.011   36.528406   25.945940   36.452817
   3 C     6.0000    0    12.011   34.411913   23.942830   37.114221
   4 C     6.0000    0    12.011   32.068652   25.397919   37.737831
   5 H     1.0000    0     1.008   31.577324   29.555317   36.528406
   6 H     1.0000    0     1.008   32.068652   29.063988   39.533071
   7 H     1.0000    0     1.008   36.660687   28.780529   39.268509
   8 H     1.0000    0     1.008   35.980386   30.160029   36.415023
   9 H     1.0000    0     1.008   38.210262   25.416817   37.605550
  10 H     1.0000    0     1.008   37.170913   26.040426   34.449707
  11 H     1.0000    0     1.008   35.016625   22.979070   38.796078
  12 H     1.0000    0     1.008   34.090659   22.714508   35.545749
  13 H     1.0000    0     1.008   31.652913   24.963282   39.722043
  14 H     1.0000    0     1.008   30.424591   25.057769   36.641790
  15 C     6.0000    0    12.011   22.393255   29.252961   40.988160
  16 C     6.0000    0    12.011   21.316111   29.782084   38.399235
  17 C     6.0000    0    12.011   23.243631   30.915920   36.566201
  18 C     6.0000    0    12.011   25.794762   30.235618   37.945701
  19 C     6.0000    0    12.011   25.133358   29.952159   40.874776
  20 H     1.0000    0     1.008   22.279871   27.344337   41.668461
  21 H     1.0000    0     1.008   21.391700   30.386796   42.121996
  22 H     1.0000    0     1.008   19.577563   30.972611   38.399235
  23 H     1.0000    0     1.008   20.446837   28.194714   37.529961
  24 H     1.0000    0     1.008   23.073556   32.994618   36.339434
  25 H     1.0000    0     1.008   23.432604   29.857673   34.695372
  26 H     1.0000    0     1.008   27.023084   31.936372   37.624447
  27 H     1.0000    0     1.008   26.701830   28.515967   37.152016
  28 H     1.0000    0     1.008   25.605789   31.671810   41.819639
  29 H     1.0000    0     1.008   26.380577   28.478173   41.611769
  30 C     6.0000    0    12.011   43.104653   35.337879   34.374118
  31 C     6.0000    0    12.011   43.331420   38.266954   33.731611
  32 C     6.0000    0    12.011   40.799187   39.551968   34.544194
  33 C     6.0000    0    12.011   38.928358   37.454372   35.300084
  34 C     6.0000    0    12.011   40.118886   34.941036   34.657577
  35 H     1.0000    0     1.008   43.898338   34.997728   36.244947
  36 H     1.0000    0     1.008   43.898338   34.185146   32.748954
  37 H     1.0000    0     1.008   43.463701   38.701591   31.709605
  38 H     1.0000    0     1.008   44.918790   39.268509   34.714269
  39 H     1.0000    0     1.008   40.099989   40.666906   32.994618
  40 H     1.0000    0     1.008   41.101543   40.874776   36.055975
  41 H     1.0000    0     1.008   36.981940   37.492166   34.487502
  42 H     1.0000    0     1.008   38.720488   37.718934   37.152016
  43 H     1.0000    0     1.008   39.457482   34.090659   32.900132
  44 H     1.0000    0     1.008   39.476379   33.731611   36.207153
  45 C     6.0000    0    12.011   32.541084   12.736754   38.172468
  46 C     6.0000    0    12.011   34.997728   11.829686   36.755173
  47 C     6.0000    0    12.011   35.526851   13.757206   34.544194
  48 C     6.0000    0    12.011   33.051310   15.344576   34.317427
  49 C     6.0000    0    12.011   31.690707   15.344576   36.944146
  50 H     1.0000    0     1.008   32.673365   12.850138   40.251167
  51 H     1.0000    0     1.008   30.991509   11.281665   37.586653
  52 H     1.0000    0     1.008   34.733166    9.902165   35.999283
  53 H     1.0000    0     1.008   36.566201   11.791891   38.096879
  54 H     1.0000    0     1.008   36.074872   12.944624   32.805646
  55 H     1.0000    0     1.008   37.133119   14.966631   35.186701
  56 H     1.0000    0     1.008   31.955269   14.891042   32.635570
  57 H     1.0000    0     1.008   33.788303   17.385480   33.996173
  58 H     1.0000    0     1.008   29.668700   15.363473   36.963043
  59 H     1.0000    0     1.008   32.314317   16.761871   38.285851
  60 C     6.0000    0    12.011   37.189810   29.536419   46.921900
  61 C     6.0000    0    12.011   36.282742   27.363234   45.088866
  62 C     6.0000    0    12.011   38.701591   26.191604   43.917235
  63 C     6.0000    0    12.011   40.912571   27.930152   44.503050
  64 C     6.0000    0    12.011   39.967708   30.103337   46.317188
  65 H     1.0000    0     1.008   36.887454   28.837221   48.830523
  66 H     1.0000    0     1.008   36.131564   31.293865   46.506160
  67 H     1.0000    0     1.008   34.903242   27.816769   43.728263
  68 H     1.0000    0     1.008   35.318981   25.889248   46.260496
  69 H     1.0000    0     1.008   38.285851   25.889248   41.876331
  70 H     1.0000    0     1.008   39.060639   24.320775   44.748715
  71 H     1.0000    0     1.008   41.366105   28.799426   42.764502
  72 H     1.0000    0     1.008   42.613324   27.079775   45.485708
  73 H     1.0000    0     1.008   39.967708   31.955269   45.334530
  74 H     1.0000    0     1.008   41.082646   30.178926   47.942352
  75 C     6.0000    0    12.011   22.695611   19.861022   33.826098
  76 C     6.0000    0    12.011   22.582227   18.387035   36.415023
  77 C     6.0000    0    12.011   25.076666   18.878364   37.851214
  78 C     6.0000    0    12.011   26.701830   20.503529   36.150461
  79 C     6.0000    0    12.011   25.549097   20.843679   33.504844
  80 H     1.0000    0     1.008   21.448392   21.599570   33.958379
  81 H     1.0000    0     1.008   22.072001   18.746083   32.182036
  82 H     1.0000    0     1.008   22.336563   16.365028   36.074872
  83 H     1.0000    0     1.008   20.975960   19.010645   37.511064
  84 H     1.0000    0     1.008   25.889248   17.120919   38.361441
  85 H     1.0000    0     1.008   24.660926   19.861022   39.646454
  86 H     1.0000    0     1.008   28.610454   19.672049   36.301639
  87 H     1.0000    0     1.008   27.023084   22.431049   37.076427
  88 H     1.0000    0     1.008   26.682933   20.201172   31.860783
  89 H     1.0000    0     1.008   25.416817   22.884583   33.164694

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.524007873995     0.00000000     0.00000000
 C      2   1   0     1.531633115338   107.61034909     0.00000000
 C      3   2   1     1.581296936062   107.09861664   339.53394368
 C      4   3   2     1.496462495354   106.90497036    17.43515965
 H      1   2   3     1.144202779231   116.65179994   248.71347388
 H      1   2   3     1.039663407070   116.72324308   135.35223473
 H      2   1   3     1.094394809929   112.89229102   243.22791911
 H      2   1   3     1.063813893498   106.13313083   128.41055557
 H      3   2   1     1.114719695708   105.65791563   226.82120643
 H      3   2   1     1.114315933656   113.30779741   110.29071957
 H      4   3   2     1.074523150053   106.89140903   262.02599086
 H      4   3   2     1.067848303833   110.41109196   137.86003901
 H      5   4   3     1.097178198836   105.62406982   243.15875213
 H      5   4   3     1.060990103630   118.13925536   121.14533043
 C      7   1   2     5.178542265928   119.71690610   176.43168526
 C     16   7   1     1.510033112220   103.99793356   325.06288409
 C     17  16   7     1.530130713371   113.34247987   340.85289091
 C     18  17  16     1.576388277043   100.82227866    17.48652377
 C     16   7   1     1.497664849023    16.58142972   224.34923148
 H     16   7   1     1.073918060189    94.98653653    84.73107797
 H     16   7   1     1.000449898796   128.64755679   204.61692930
 H     17  16   7     1.115033631780   114.59597058   214.62639688
 H     17  16   7     1.062449998823   114.18223558   106.36081187
 H     18  17  16     1.110180165559   113.76642978   259.52909117
 H     18  17  16     1.141796829563   114.56453143   126.60397661
 H     19  18  17     1.123120652468   104.03614092   218.04394770
 H     19  18  17     1.111260545507   112.45127928    98.53461228
 H     20  16   7     1.067988763986   114.73257692   189.54359986
 H     20  16   7     1.093663568013   113.19034143   313.32649672
 C      9   2   1     4.784025501604   136.72523313   165.21374106
 C     31   9   2     1.591383046284   131.72073616   208.79161369
 C     32  31   9     1.562977926907   107.47718857    14.77179794
 C     33  32  31     1.540194792875   107.99765600   352.16548708
 C     34  33  32     1.510430402236   107.94086607   352.85440618
 H     31   9   2     1.090366910723    90.23066248   324.89504568
 H     31   9   2     1.134944932585    98.90837017    82.47179117
 H     32  31   9     1.096676798332   114.67921087   260.42571884
 H     32  31   9     1.121115515904   114.69905376   134.87015264
 H     33  32  31     1.075825264622   108.89048230   230.51672910
 H     33  32  31     1.074988372030   111.12703044   115.15645473
 H     34  33  32     1.116333283567   118.69307766   229.25673688
 H     34  33  32     0.996042167782   103.01544086   112.65562256
 H     35  34  33     1.090825375576   114.91896907   259.83018413
 H     35  34  33     1.094349121624   102.51557625   143.75251135
 C     13   4   3     5.521132130279   114.20963015   140.43537787
 C     46  13   4     1.575722056709    92.80605477   243.67589630
 C     47  46  13     1.577244432547   107.61016956   332.75614177
 C     48  47  46     1.560801076371   104.83737940   346.87030766
 C     49  48  47     1.565407295243   108.52801676    26.29622477
 H     46  13   4     1.103856874780   100.92250259     0.84608650
 H     46  13   4     1.166790469622   131.95881552   131.10745502
 H     47  46  13     1.104536101719   110.43268918   212.00514054
 H     47  46  13     1.092428487362   108.84795032    93.18250110
 H     48  47  46     1.056124992603   115.57123450   222.42977223
 H     48  47  46     1.117004923892   106.25000332   104.15243511
 H     49  48  47     1.089082182390   113.03000577   252.40182789
 H     49  48  47     1.160775602776   103.29706667   139.10185871
 H     50  49  48     1.070093453863   117.91763992   213.97742943
 H     50  49  48     1.084204777706   116.19874047    85.02290500
 C      8   2   1     4.079325924709   154.16531684     3.41285629
 C     61   8   2     1.579177000846    45.40442543    62.04776513
 C     62  61   8     1.551515388258   106.60073096    74.81864528
 C     63  62  61     1.520328911782   108.15551809   347.45237363
 C     61   8   2     1.534046935397    82.98379601   185.66733882
 H     61   8   2     1.087474137624   151.47633581    57.33699706
 H     61   8   2     1.107655181002    81.39837680   293.29043177
 H     62  61   8     1.053043208990   117.69201574   306.80895752
 H     62  61   8     1.119330156835   107.80159089   191.24789407
 H     63  62  61     1.113732463386   106.37655211   222.32772068
 H     63  62  61     1.099909087152   110.01907257   106.74560615
 H     64  63  62     1.056219674121   105.11779602   252.21259956
 H     64  63  62     1.132651755837   117.69024869   125.28707522
 H     65  61   8     1.109414259869   105.69534363    68.79029711
 H     65  61   8     1.043695357851   112.16705608   189.43477670
 C     59  50  49     4.694262455381   141.94604570   306.12774047
 C     76  59  50     1.577624796965    58.13918289   209.16130367
 C     77  76  59     1.545186072937   108.14591627    42.42821763
 C     78  77  76     1.513010244513   106.77638942   357.70632449
 C     79  78  77     1.537693077308   112.49652486   352.71365305
 H     76  59  50     1.134416149391   147.85278266   283.54245533
 H     76  59  50     1.101771301133   104.07398481    99.20310389
 H     77  76  59     1.092794582710   110.21767357   281.74588080
 H     77  76  59     1.080647953776   110.18266700   163.77721009
 H     78  77  76     1.059575386653   108.92475083   233.17360333
 H     78  77  76     1.105124427384   109.38556003   117.79941331
 H     79  78  77     1.104581368664   104.49129570   223.04179402
 H     79  78  77     1.144290172989   109.65709721   115.65894898
 H     80  79  78     1.110180165559   117.59620375   238.97459290
 H     80  79  78     1.097132626440   106.85279482   125.21819689

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.879957507791     0.00000000     0.00000000
 C      2   1   0     2.894367125633   107.61034909     0.00000000
 C      3   2   1     2.988218145567   107.09861664   339.53394368
 C      4   3   2     2.827904285903   106.90497036    17.43515965
 H      1   2   3     2.162229894418   116.65179994   248.71347388
 H      1   2   3     1.964679110821   116.72324308   135.35223473
 H      2   1   3     2.068106473151   112.89229102   243.22791911
 H      2   1   3     2.010316916172   106.13313083   128.41055557
 H      3   2   1     2.106514940977   105.65791563   226.82120643
 H      3   2   1     2.105751941275   113.30779741   110.29071957
 H      4   3   2     2.030554478159   106.89140903   262.02599086
 H      4   3   2     2.017940846818   110.41109196   137.86003901
 H      5   4   3     2.073366315908   105.62406982   243.15875213
 H      5   4   3     2.004980726661   118.13925536   121.14533043
 C      7   1   2     9.786026655539   119.71690610   176.43168526
 C     16   7   1     2.853549035248   103.99793356   325.06288409
 C     17  16   7     2.891527997372   113.34247987   340.85289091
 C     18  17  16     2.978942124336   100.82227866    17.48652377
 C     16   7   1     2.830176405055    16.58142972   224.34923148
 H     16   7   1     2.029411024029    94.98653653    84.73107797
 H     16   7   1     1.890576319433   128.64755679   204.61692930
 H     17  16   7     2.107108194175   114.59597058   214.62639688
 H     17  16   7     2.007739528761   114.18223558   106.36081187
 H     18  17  16     2.097936472217   113.76642978   259.52909117
 H     18  17  16     2.157683308454   114.56453143   126.60397661
 H     19  18  17     2.122390448515   104.03614092   218.04394770
 H     19  18  17     2.099978094440   112.45127928    98.53461228
 H     20  16   7     2.018206278038   114.73257692   189.54359986
 H     20  16   7     2.066724626193   113.19034143   313.32649672
 C      9   2   1     9.040498015727   136.72523313   165.21374106
 C     31   9   2     3.007278131642   131.72073616   208.79161369
 C     32  31   9     2.953600235219   107.47718857    14.77179794
 C     33  32  31     2.910546351426   107.99765600   352.16548708
 C     34  33  32     2.854299804575   107.94086607   352.85440618
 H     31   9   2     2.060494846757    90.23066248   324.89504568
 H     31   9   2     2.144735099667    98.90837017    82.47179117
 H     32  31   9     2.072418806273   114.67921087   260.42571884
 H     32  31   9     2.118601289548   114.69905376   134.87015264
 H     33  32  31     2.033015118090   108.89048230   230.51672910
 H     33  32  31     2.031433620287   111.12703044   115.15645473
 H     34  33  32     2.109564180123   118.69307766   229.25673688
 H     34  33  32     1.882246914945   103.01544086   112.65562256
 H     35  34  33     2.061361219770   114.91896907   259.83018413
 H     35  34  33     2.068020134767   102.51557625   143.75251135
 C     13   4   3    10.433427675421   114.20963015   140.43537787
 C     46  13   4     2.977683150360    92.80605477   243.67589630
 C     47  46  13     2.980560023766   107.61016956   332.75614177
 C     48  47  46     2.949486583870   104.83737940   346.87030766
 C     49  48  47     2.958191076052   108.52801676    26.29622477
 H     46  13   4     2.085987184381   100.92250259     0.84608650
 H     46  13   4     2.204914443254   131.95881552   131.10745502
 H     47  46  13     2.087270737277   110.43268918   212.00514054
 H     47  46  13     2.064390662008   108.84795032    93.18250110
 H     48  47  46     1.995786999209   115.57123450   222.42977223
 H     48  47  46     2.110833396398   106.25000332   104.15243511
 H     49  48  47     2.058067062051   113.03000577   252.40182789
 H     49  48  47     2.193547992184   103.29706667   139.10185871
 H     50  49  48     2.022183565503   117.91763992   213.97742943
 H     50  49  48     2.048850102953   116.19874047    85.02290500
 C      8   2   1     7.708808808704   154.16531684     3.41285629
 C     61   8   2     2.984212048585    45.40442543    62.04776513
 C     62  61   8     2.931939176371   106.60073096    74.81864528
 C     63  62  61     2.873005276750   108.15551809   347.45237363
 C     61   8   2     2.898928584481    82.98379601   185.66733882
 H     61   8   2     2.055028297831   151.47633581    57.33699706
 H     61   8   2     2.093164942912    81.39837680   293.29043177
 H     62  61   8     1.989963272177   117.69201574   306.80895752
 H     62  61   8     2.115227449857   107.80159089   191.24789407
 H     63  62  61     2.104649342257   106.37655211   222.32772068
 H     63  62  61     2.078526946929   110.01907257   106.74560615
 H     64  63  62     1.995965921348   105.11779602   252.21259956
 H     64  63  62     2.140401623636   117.69024869   125.28707522
 H     65  61   8     2.096489120219   105.69534363    68.79029711
 H     65  61   8     1.972298393584   112.16705608   189.43477670
 C     59  50  49     8.870870441419   141.94604570   306.12774047
 C     76  59  50     2.981278808348    58.13918289   209.16130367
 C     77  76  59     2.919978503801   108.14591627    42.42821763
 C     78  77  76     2.859174999946   106.77638942   357.70632449
 C     79  78  77     2.905818794138   112.49652486   352.71365305
 H     76  59  50     2.143735844247   147.85278266   283.54245533
 H     76  59  50     2.082046021355   104.07398481    99.20310389
 H     77  76  59     2.065082481954   110.21767357   281.74588080
 H     77  76  59     2.042128679819   110.18266700   163.77721009
 H     78  77  76     2.002307299017   108.92475083   233.17360333
 H     78  77  76     2.088382511662   109.38556003   117.79941331
 H     79  78  77     2.087356279407   104.49129570   223.04179402
 H     79  78  77     2.162395044687   109.65709721   115.65894898
 H     80  79  78     2.097936472217   117.59620375   238.97459290
 H     80  79  78     2.073280196562   106.85279482   125.21819689

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     72773
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    132508
          la=0 lb=0:  25549 shell pairs
          la=1 lb=0:  23090 shell pairs
          la=1 lb=1:   5268 shell pairs
          la=2 lb=0:   8363 shell pairs
          la=2 lb=1:   3710 shell pairs
          la=2 lb=2:    670 shell pairs
          la=3 lb=0:   3797 shell pairs
          la=3 lb=1:   1648 shell pairs
          la=3 lb=2:    556 shell pairs
          la=3 lb=3:    122 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=   2775.773047606015 Eh

SHARK setup successfully completed in   2.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 108.5 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2775.7730476060 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                        ... 7.927e-05
Time for diagonalization                   ...    0.256 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.261 sec
Total time needed                          ...    0.529 sec

Time for model grid setup =    0.799 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 (   1.0 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.6 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                  ...    47085
Total number of batches                      ...      791
Average number of points per batch           ...       59
Average number of grid points per atom       ...      523
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                  ...    95847
Total number of batches                      ...     1540
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1065
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                  ...   206781
Total number of batches                      ...     3278
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2298
UseSFitting                                  ... on

Time for X-Grid setup             =    3.935 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4482947742   0.000000000000 0.03476912  0.00040797  0.2196577 0.7000
  1  -1170.0741102604  -0.625815486203 0.02583003  0.00032748  0.1631456 0.7000
                               ***Turning on DIIS***
  2  -1170.4447522231  -0.370641962638 0.01728529  0.00021828  0.1209832 0.7000
  3  -1174.7354945392  -4.290742316177 0.04337467  0.00046944  0.0891415 0.0000
  4  -1170.9984521040   3.737042435189 0.00500250  0.00008590  0.0079767 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  -1171.23019736  -0.2317452515  0.000967  0.000967  0.001976  0.000039
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20464591   0.0255514475  0.000336  0.000398  0.003909  0.000034
  7  -1171.20477874  -0.0001328302  0.000142  0.000319  0.001039  0.000014
  8  -1171.20479955  -0.0000208164  0.000052  0.000045  0.000467  0.000004
  9  -1171.20480091  -0.0000013538  0.000011  0.000010  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.346379861 Eh
New exchange energy                            =   -177.346384535 Eh
Exchange energy change after final integration =     -0.000004673 Eh
Total energy after final integration           =  -1171.204805559 Eh
Final COS-X integration done in                =    37.587 sec

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

Total Energy       :        -1171.20480556 Eh          -31870.10300 eV

Components:
Nuclear Repulsion  :         2775.77304761 Eh           75532.62463 eV
Electronic Energy  :        -3946.97785317 Eh         -107402.72763 eV
One Electron Energy:        -7104.53370453 Eh         -193324.19051 eV
Two Electron Energy:         3157.55585137 Eh           85921.46288 eV
Max COSX asymmetry :            0.00000539 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.05017272 Eh          -63703.21381 eV
Kinetic Energy     :         1169.84536716 Eh           31833.11080 eV
Virial Ratio       :            2.00116207


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

  Last Energy change         ...    2.2785e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.4433e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7115e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3273e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5732e-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     -11.227178      -305.5070 
   1   2.0000     -11.225349      -305.4573 
   2   2.0000     -11.225075      -305.4498 
   3   2.0000     -11.223591      -305.4095 
   4   2.0000     -11.219553      -305.2996 
   5   2.0000     -11.219324      -305.2933 
   6   2.0000     -11.217927      -305.2553 
   7   2.0000     -11.217348      -305.2396 
   8   2.0000     -11.216026      -305.2036 
   9   2.0000     -11.215864      -305.1992 
  10   2.0000     -11.215800      -305.1974 
  11   2.0000     -11.215464      -305.1883 
  12   2.0000     -11.213126      -305.1247 
  13   2.0000     -11.212828      -305.1166 
  14   2.0000     -11.212751      -305.1145 
  15   2.0000     -11.211667      -305.0850 
  16   2.0000     -11.210678      -305.0581 
  17   2.0000     -11.210649      -305.0573 
  18   2.0000     -11.209531      -305.0268 
  19   2.0000     -11.207295      -304.9660 
  20   2.0000     -11.207173      -304.9627 
  21   2.0000     -11.206892      -304.9550 
  22   2.0000     -11.205736      -304.9236 
  23   2.0000     -11.205057      -304.9051 
  24   2.0000     -11.204636      -304.8937 
  25   2.0000     -11.203885      -304.8732 
  26   2.0000     -11.203057      -304.8507 
  27   2.0000     -11.202947      -304.8477 
  28   2.0000     -11.197191      -304.6911 
  29   2.0000     -11.193871      -304.6007 
  30   2.0000      -1.110213       -30.2104 
  31   2.0000      -1.103463       -30.0268 
  32   2.0000      -1.100866       -29.9561 
  33   2.0000      -1.099430       -29.9170 
  34   2.0000      -1.097362       -29.8607 
  35   2.0000      -1.090547       -29.6753 
  36   2.0000      -0.970709       -26.4143 
  37   2.0000      -0.968158       -26.3449 
  38   2.0000      -0.963139       -26.2083 
  39   2.0000      -0.960119       -26.1262 
  40   2.0000      -0.957213       -26.0471 
  41   2.0000      -0.955122       -25.9902 
  42   2.0000      -0.953620       -25.9493 
  43   2.0000      -0.952217       -25.9112 
  44   2.0000      -0.951050       -25.8794 
  45   2.0000      -0.950737       -25.8709 
  46   2.0000      -0.947333       -25.7783 
  47   2.0000      -0.944628       -25.7046 
  48   2.0000      -0.778441       -21.1824 
  49   2.0000      -0.775593       -21.1050 
  50   2.0000      -0.775201       -21.0943 
  51   2.0000      -0.773011       -21.0347 
  52   2.0000      -0.772039       -21.0083 
  53   2.0000      -0.770082       -20.9550 
  54   2.0000      -0.768722       -20.9180 
  55   2.0000      -0.766565       -20.8593 
  56   2.0000      -0.765880       -20.8407 
  57   2.0000      -0.761484       -20.7210 
  58   2.0000      -0.760639       -20.6980 
  59   2.0000      -0.759645       -20.6710 
  60   2.0000      -0.663193       -18.0464 
  61   2.0000      -0.658110       -17.9081 
  62   2.0000      -0.653929       -17.7943 
  63   2.0000      -0.649219       -17.6662 
  64   2.0000      -0.648644       -17.6505 
  65   2.0000      -0.642078       -17.4718 
  66   2.0000      -0.640399       -17.4261 
  67   2.0000      -0.636886       -17.3306 
  68   2.0000      -0.632448       -17.2098 
  69   2.0000      -0.627123       -17.0649 
  70   2.0000      -0.627096       -17.0641 
  71   2.0000      -0.626308       -17.0427 
  72   2.0000      -0.584666       -15.9096 
  73   2.0000      -0.581766       -15.8307 
  74   2.0000      -0.579824       -15.7778 
  75   2.0000      -0.576513       -15.6877 
  76   2.0000      -0.571333       -15.5468 
  77   2.0000      -0.569773       -15.5043 
  78   2.0000      -0.568704       -15.4752 
  79   2.0000      -0.565924       -15.3996 
  80   2.0000      -0.563160       -15.3244 
  81   2.0000      -0.560689       -15.2571 
  82   2.0000      -0.558409       -15.1951 
  83   2.0000      -0.556819       -15.1518 
  84   2.0000      -0.491102       -13.3636 
  85   2.0000      -0.488802       -13.3010 
  86   2.0000      -0.488607       -13.2957 
  87   2.0000      -0.488084       -13.2815 
  88   2.0000      -0.487977       -13.2785 
  89   2.0000      -0.486901       -13.2492 
  90   2.0000      -0.481104       -13.0915 
  91   2.0000      -0.475566       -12.9408 
  92   2.0000      -0.474548       -12.9131 
  93   2.0000      -0.472727       -12.8636 
  94   2.0000      -0.468817       -12.7572 
  95   2.0000      -0.467208       -12.7134 
  96   2.0000      -0.466382       -12.6909 
  97   2.0000      -0.464758       -12.6467 
  98   2.0000      -0.463917       -12.6238 
  99   2.0000      -0.460687       -12.5359 
 100   2.0000      -0.459160       -12.4944 
 101   2.0000      -0.457807       -12.4576 
 102   2.0000      -0.457324       -12.4444 
 103   2.0000      -0.454871       -12.3777 
 104   2.0000      -0.453509       -12.3406 
 105   2.0000      -0.451359       -12.2821 
 106   2.0000      -0.450314       -12.2537 
 107   2.0000      -0.448179       -12.1956 
 108   2.0000      -0.447927       -12.1887 
 109   2.0000      -0.445892       -12.1333 
 110   2.0000      -0.445180       -12.1140 
 111   2.0000      -0.442859       -12.0508 
 112   2.0000      -0.440520       -11.9872 
 113   2.0000      -0.437399       -11.9022 
 114   2.0000      -0.435153       -11.8411 
 115   2.0000      -0.434784       -11.8311 
 116   2.0000      -0.433489       -11.7958 
 117   2.0000      -0.430969       -11.7273 
 118   2.0000      -0.427539       -11.6339 
 119   2.0000      -0.425727       -11.5846 
 120   0.0000       0.099761         2.7146 
 121   0.0000       0.112925         3.0728 
 122   0.0000       0.122464         3.3324 
 123   0.0000       0.130487         3.5507 
 124   0.0000       0.137245         3.7346 
 125   0.0000       0.140205         3.8152 
 126   0.0000       0.148273         4.0347 
 127   0.0000       0.152360         4.1459 
 128   0.0000       0.154205         4.1961 
 129   0.0000       0.157540         4.2869 
 130   0.0000       0.159818         4.3489 
 131   0.0000       0.162124         4.4116 
 132   0.0000       0.163696         4.4544 
 133   0.0000       0.165449         4.5021 
 134   0.0000       0.173681         4.7261 
 135   0.0000       0.176202         4.7947 
 136   0.0000       0.178552         4.8587 
 137   0.0000       0.182377         4.9627 
 138   0.0000       0.183715         4.9991 
 139   0.0000       0.186131         5.0649 
 140   0.0000       0.188870         5.1394 
 141   0.0000       0.189966         5.1692 
 142   0.0000       0.191946         5.2231 
 143   0.0000       0.193405         5.2628 
 144   0.0000       0.194354         5.2886 
 145   0.0000       0.200126         5.4457 
 146   0.0000       0.201234         5.4758 
 147   0.0000       0.203148         5.5279 
 148   0.0000       0.204524         5.5654 
 149   0.0000       0.205861         5.6018 
 150   0.0000       0.210038         5.7154 
 151   0.0000       0.210665         5.7325 
 152   0.0000       0.214376         5.8335 
 153   0.0000       0.215993         5.8775 
 154   0.0000       0.219486         5.9725 
 155   0.0000       0.224656         6.1132 
 156   0.0000       0.228747         6.2245 
 157   0.0000       0.231564         6.3012 
 158   0.0000       0.234892         6.3917 
 159   0.0000       0.237422         6.4606 
 160   0.0000       0.238813         6.4984 
 161   0.0000       0.240794         6.5523 
 162   0.0000       0.246403         6.7050 
 163   0.0000       0.250221         6.8089 
 164   0.0000       0.254014         6.9121 
 165   0.0000       0.257228         6.9995 
 166   0.0000       0.260799         7.0967 
 167   0.0000       0.262815         7.1516 
 168   0.0000       0.264901         7.2083 
 169   0.0000       0.268677         7.3111 
 170   0.0000       0.270302         7.3553 
 171   0.0000       0.271494         7.3877 
 172   0.0000       0.275320         7.4918 
 173   0.0000       0.277353         7.5472 
 174   0.0000       0.279563         7.6073 
 175   0.0000       0.282607         7.6901 
 176   0.0000       0.283160         7.7052 
 177   0.0000       0.286370         7.7925 
 178   0.0000       0.287712         7.8291 
 179   0.0000       0.290302         7.8995 
 180   0.0000       0.292033         7.9466 
 181   0.0000       0.293156         7.9772 
 182   0.0000       0.295142         8.0312 
 183   0.0000       0.298195         8.1143 
 184   0.0000       0.299908         8.1609 
 185   0.0000       0.300855         8.1867 
 186   0.0000       0.302385         8.2283 
 187   0.0000       0.303749         8.2654 
 188   0.0000       0.304296         8.2803 
 189   0.0000       0.308153         8.3853 
 190   0.0000       0.311016         8.4632 
 191   0.0000       0.312621         8.5069 
 192   0.0000       0.317263         8.6332 
 193   0.0000       0.317937         8.6515 
 194   0.0000       0.322505         8.7758 
 195   0.0000       0.324532         8.8310 
 196   0.0000       0.327162         8.9025 
 197   0.0000       0.330759         9.0004 
 198   0.0000       0.333511         9.0753 
 199   0.0000       0.335700         9.1349 
 200   0.0000       0.336852         9.1662 
 201   0.0000       0.342800         9.3281 
 202   0.0000       0.345240         9.3944 
 203   0.0000       0.349965         9.5230 
 204   0.0000       0.351693         9.5700 
 205   0.0000       0.352711         9.5977 
 206   0.0000       0.357910         9.7392 
 207   0.0000       0.361108         9.8263 
 208   0.0000       0.362680         9.8690 
 209   0.0000       0.366135         9.9630 
 210   0.0000       0.366204         9.9649 
 211   0.0000       0.369361        10.0508 
 212   0.0000       0.371801        10.1172 
 213   0.0000       0.375556        10.2194 
 214   0.0000       0.378716        10.3054 
 215   0.0000       0.381177        10.3724 
 216   0.0000       0.381756        10.3881 
 217   0.0000       0.391945        10.6654 
 218   0.0000       0.393569        10.7096 
 219   0.0000       0.399293        10.8653 
 220   0.0000       0.400268        10.8918 
 221   0.0000       0.403225        10.9723 
 222   0.0000       0.405895        11.0450 
 223   0.0000       0.408339        11.1115 
 224   0.0000       0.410829        11.1792 
 225   0.0000       0.413940        11.2639 
 226   0.0000       0.420531        11.4432 
 227   0.0000       0.425795        11.5865 
 228   0.0000       0.430511        11.7148 
 229   0.0000       0.433009        11.7828 
 230   0.0000       0.435493        11.8504 
 231   0.0000       0.436864        11.8877 
 232   0.0000       0.440411        11.9842 
 233   0.0000       0.442787        12.0488 
 234   0.0000       0.447101        12.1662 
 235   0.0000       0.452199        12.3050 
 236   0.0000       0.454619        12.3708 
 237   0.0000       0.457441        12.4476 
 238   0.0000       0.460761        12.5380 
 239   0.0000       0.465780        12.6745 
 240   0.0000       0.470206        12.7950 
 241   0.0000       0.475066        12.9272 
 242   0.0000       0.481674        13.1070 
 243   0.0000       0.486149        13.2288 
 244   0.0000       0.491175        13.3655 
 245   0.0000       0.495863        13.4931 
 246   0.0000       0.503018        13.6878 
 247   0.0000       0.505170        13.7464 
 248   0.0000       0.506834        13.7916 
 249   0.0000       0.510261        13.8849 
 250   0.0000       0.513277        13.9670 
 251   0.0000       0.514283        13.9943 
 252   0.0000       0.518202        14.1010 
 253   0.0000       0.521209        14.1828 
 254   0.0000       0.525438        14.2979 
 255   0.0000       0.526004        14.3133 
 256   0.0000       0.530041        14.4231 
 257   0.0000       0.531074        14.4513 
 258   0.0000       0.533963        14.5299 
 259   0.0000       0.536213        14.5911 
 260   0.0000       0.538939        14.6653 
 261   0.0000       0.541338        14.7305 
 262   0.0000       0.544442        14.8150 
 263   0.0000       0.544926        14.8282 
 264   0.0000       0.548364        14.9217 
 265   0.0000       0.552196        15.0260 
 266   0.0000       0.553356        15.0576 
 267   0.0000       0.554772        15.0961 
 268   0.0000       0.558501        15.1976 
 269   0.0000       0.561626        15.2826 
 270   0.0000       0.565570        15.3899 
 271   0.0000       0.566495        15.4151 
 272   0.0000       0.568014        15.4564 
 273   0.0000       0.570793        15.5321 
 274   0.0000       0.572141        15.5687 
 275   0.0000       0.573965        15.6184 
 276   0.0000       0.574626        15.6364 
 277   0.0000       0.576993        15.7008 
 278   0.0000       0.578538        15.7428 
 279   0.0000       0.581861        15.8332 
 280   0.0000       0.584869        15.9151 
 281   0.0000       0.587879        15.9970 
 282   0.0000       0.589108        16.0304 
 283   0.0000       0.589970        16.0539 
 284   0.0000       0.591973        16.1084 
 285   0.0000       0.592713        16.1285 
 286   0.0000       0.593253        16.1432 
 287   0.0000       0.595691        16.2096 
 288   0.0000       0.597729        16.2650 
 289   0.0000       0.598341        16.2817 
 290   0.0000       0.600941        16.3524 
 291   0.0000       0.601934        16.3795 
 292   0.0000       0.604448        16.4479 
 293   0.0000       0.606078        16.4922 
 294   0.0000       0.606579        16.5059 
 295   0.0000       0.607765        16.5381 
 296   0.0000       0.608696        16.5635 
 297   0.0000       0.612520        16.6675 
 298   0.0000       0.613882        16.7046 
 299   0.0000       0.616592        16.7783 
 300   0.0000       0.618076        16.8187 
 301   0.0000       0.620649        16.8887 
 302   0.0000       0.623573        16.9683 
 303   0.0000       0.623960        16.9788 
 304   0.0000       0.625280        17.0147 
 305   0.0000       0.628624        17.1057 
 306   0.0000       0.629548        17.1309 
 307   0.0000       0.632373        17.2078 
 308   0.0000       0.633665        17.2429 
 309   0.0000       0.638061        17.3625 
 310   0.0000       0.639206        17.3937 
 311   0.0000       0.642300        17.4779 
 312   0.0000       0.643410        17.5081 
 313   0.0000       0.645502        17.5650 
 314   0.0000       0.649027        17.6609 
 315   0.0000       0.650054        17.6889 
 316   0.0000       0.650988        17.7143 
 317   0.0000       0.656701        17.8697 
 318   0.0000       0.659592        17.9484 
 319   0.0000       0.662631        18.0311 
 320   0.0000       0.663809        18.0632 
 321   0.0000       0.667820        18.1723 
 322   0.0000       0.669061        18.2061 
 323   0.0000       0.677130        18.4256 
 324   0.0000       0.678924        18.4745 
 325   0.0000       0.681016        18.5314 
 326   0.0000       0.683271        18.5928 
 327   0.0000       0.684529        18.6270 
 328   0.0000       0.688137        18.7252 
 329   0.0000       0.690233        18.7822 
 330   0.0000       0.693299        18.8656 
 331   0.0000       0.696794        18.9607 
 332   0.0000       0.698805        19.0155 
 333   0.0000       0.704118        19.1600 
 334   0.0000       0.706924        19.2364 
 335   0.0000       0.709464        19.3055 
 336   0.0000       0.711192        19.3525 
 337   0.0000       0.711770        19.3682 
 338   0.0000       0.715362        19.4660 
 339   0.0000       0.716722        19.5030 
 340   0.0000       0.717783        19.5319 
 341   0.0000       0.721046        19.6207 
 342   0.0000       0.721971        19.6458 
 343   0.0000       0.728228        19.8161 
 344   0.0000       0.729852        19.8603 
 345   0.0000       0.731112        19.8946 
 346   0.0000       0.734201        19.9786 
 347   0.0000       0.736047        20.0289 
 348   0.0000       0.743017        20.2185 
 349   0.0000       0.747775        20.3480 
 350   0.0000       0.753070        20.4921 
 351   0.0000       0.758015        20.6266 
 352   0.0000       0.759657        20.6713 
 353   0.0000       0.760719        20.7002 
 354   0.0000       0.766159        20.8483 
 355   0.0000       0.778567        21.1859 
 356   0.0000       0.780765        21.2457 
 357   0.0000       0.785224        21.3670 
 358   0.0000       0.787879        21.4393 
 359   0.0000       0.792744        21.5717 
 360   0.0000       0.804785        21.8993 
 361   0.0000       0.806827        21.9549 
 362   0.0000       0.808872        22.0105 
 363   0.0000       0.818327        22.2678 
 364   0.0000       0.820715        22.3328 
 365   0.0000       0.824950        22.4480 
 366   0.0000       0.829113        22.5613 
 367   0.0000       0.835335        22.7306 
 368   0.0000       0.839647        22.8479 
 369   0.0000       0.840770        22.8785 
 370   0.0000       0.842936        22.9375 
 371   0.0000       0.846430        23.0325 
 372   0.0000       0.850124        23.1331 
 373   0.0000       0.853492        23.2247 
 374   0.0000       0.856436        23.3048 
 375   0.0000       0.858682        23.3659 
 376   0.0000       0.863169        23.4880 
 377   0.0000       0.864504        23.5244 
 378   0.0000       0.870448        23.6861 
 379   0.0000       0.872908        23.7530 
 380   0.0000       0.879843        23.9418 
 381   0.0000       0.885722        24.1017 
 382   0.0000       0.890183        24.2231 
 383   0.0000       0.892259        24.2796 
 384   0.0000       0.904004        24.5992 
 385   0.0000       0.908078        24.7100 
 386   0.0000       0.913817        24.8662 
 387   0.0000       0.924193        25.1486 
 388   0.0000       0.935439        25.4546 
 389   0.0000       0.937912        25.5219 
 390   0.0000       0.947418        25.7806 
 391   0.0000       0.950372        25.8609 
 392   0.0000       0.953920        25.9575 
 393   0.0000       0.962753        26.1978 
 394   0.0000       0.979631        26.6571 
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 867   0.0000       3.189933        86.8025 
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 869   0.0000       3.199964        87.0755 
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 947   0.0000       3.520453        95.7964 
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 982   0.0000       3.645994        99.2125 
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 985   0.0000       3.655304        99.4659 
 986   0.0000       3.658331        99.5482 
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 1008   0.0000       3.740154       101.7748 
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 1023   0.0000       3.811019       103.7031 
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 1025   0.0000       3.821757       103.9953 
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 1027   0.0000       3.828166       104.1697 
 1028   0.0000       3.835808       104.3776 
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 1037   0.0000       3.885412       105.7274 
 1038   0.0000       3.888812       105.8200 
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 1045   0.0000       3.919777       106.6625 
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 1047   0.0000       3.937912       107.1560 
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 1056   0.0000       3.997024       108.7645 
 1057   0.0000       3.999572       108.8339 
 1058   0.0000       4.004111       108.9574 
 1059   0.0000       4.008963       109.0894 
 1060   0.0000       4.020159       109.3941 
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 1063   0.0000       4.042058       109.9900 
 1064   0.0000       4.042698       110.0074 
 1065   0.0000       4.045198       110.0754 
 1066   0.0000       4.050497       110.2196 
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 1069   0.0000       4.084339       111.1405 
 1070   0.0000       4.091350       111.3313 
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 1073   0.0000       4.104619       111.6923 
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 1076   0.0000       4.125301       112.2552 
 1077   0.0000       4.135134       112.5227 
 1078   0.0000       4.140046       112.6564 
 1079   0.0000       4.151189       112.9596 
 1080   0.0000       4.152222       112.9877 
 1081   0.0000       4.158764       113.1657 
 1082   0.0000       4.163143       113.2849 
 1083   0.0000       4.166888       113.3868 
 1084   0.0000       4.169300       113.4524 
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 1086   0.0000       4.179556       113.7315 
 1087   0.0000       4.182012       113.7983 
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 1089   0.0000       4.186904       113.9315 
 1090   0.0000       4.197047       114.2075 
 1091   0.0000       4.198407       114.2445 
 1092   0.0000       4.201800       114.3368 
 1093   0.0000       4.205358       114.4336 
 1094   0.0000       4.215977       114.7226 
 1095   0.0000       4.217281       114.7581 
 1096   0.0000       4.219464       114.8175 
 1097   0.0000       4.224237       114.9473 
 1098   0.0000       4.225887       114.9922 
 1099   0.0000       4.228147       115.0537 
 1100   0.0000       4.231813       115.1535 
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 1103   0.0000       4.243883       115.4819 
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 1105   0.0000       4.256424       115.8232 
 1106   0.0000       4.257812       115.8609 
 1107   0.0000       4.264271       116.0367 
 1108   0.0000       4.271124       116.2232 
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 1114   0.0000       4.299800       117.0035 
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 1117   0.0000       4.304625       117.1348 
 1118   0.0000       4.307441       117.2114 
 1119   0.0000       4.313036       117.3637 
 1120   0.0000       4.321296       117.5884 
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 1123   0.0000       4.335473       117.9742 
 1124   0.0000       4.343276       118.1866 
 1125   0.0000       4.347901       118.3124 
 1126   0.0000       4.356328       118.5417 
 1127   0.0000       4.360732       118.6616 
 1128   0.0000       4.369377       118.8968 
 1129   0.0000       4.377788       119.1257 
 1130   0.0000       4.379330       119.1676 
 1131   0.0000       4.383854       119.2907 
 1132   0.0000       4.396060       119.6229 
 1133   0.0000       4.408744       119.9680 
 1134   0.0000       4.420298       120.2824 
 1135   0.0000       4.426181       120.4425 
 1136   0.0000       4.431049       120.5750 
 1137   0.0000       4.437357       120.7466 
 1138   0.0000       4.442925       120.8981 
 1139   0.0000       4.446771       121.0028 
 1140   0.0000       4.461227       121.3962 
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 1144   0.0000       4.478400       121.8635 
 1145   0.0000       4.483222       121.9947 
 1146   0.0000       4.483911       122.0134 
 1147   0.0000       4.486249       122.0770 
 1148   0.0000       4.493103       122.2635 
 1149   0.0000       4.496270       122.3497 
 1150   0.0000       4.501545       122.4933 
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 1153   0.0000       4.521728       123.0425 
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 1155   0.0000       4.535619       123.4205 
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 1158   0.0000       4.554328       123.9296 
 1159   0.0000       4.558487       124.0427 
 1160   0.0000       4.568411       124.3128 
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 1166   0.0000       4.606012       125.3360 
 1167   0.0000       4.609526       125.4316 
 1168   0.0000       4.615827       125.6030 
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 1173   0.0000       4.656903       126.7208 
 1174   0.0000       4.670056       127.0787 
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 1177   0.0000       4.682530       127.4181 
 1178   0.0000       4.703293       127.9831 
 1179   0.0000       4.706170       128.0614 
 1180   0.0000       4.707392       128.0947 
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 1184   0.0000       4.737292       128.9083 
 1185   0.0000       4.742671       129.0546 
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 1187   0.0000       4.755588       129.4061 
 1188   0.0000       4.770475       129.8112 
 1189   0.0000       4.774620       129.9240 
 1190   0.0000       4.783261       130.1591 
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 1192   0.0000       4.789590       130.3314 
 1193   0.0000       4.803205       130.7018 
 1194   0.0000       4.805759       130.7713 
 1195   0.0000       4.818339       131.1137 
 1196   0.0000       4.818674       131.1228 
 1197   0.0000       4.823768       131.2614 
 1198   0.0000       4.833178       131.5175 
 1199   0.0000       4.833419       131.5240 
 1200   0.0000       4.858360       132.2027 
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 1203   0.0000       4.875062       132.6572 
 1204   0.0000       4.880360       132.8014 
 1205   0.0000       4.913148       133.6936 
 1206   0.0000       4.937020       134.3431 
 1207   0.0000       4.962042       135.0240 
 1208   0.0000       4.973883       135.3462 
 1209   0.0000       4.975548       135.3915 
 1210   0.0000       5.000066       136.0587 
 1211   0.0000       5.014753       136.4584 
 1212   0.0000       5.021938       136.6539 
 1213   0.0000       5.025316       136.7458 
 1214   0.0000       5.033639       136.9723 
 1215   0.0000       5.052120       137.4752 
 1216   0.0000       5.053618       137.5159 
 1217   0.0000       5.090057       138.5075 
 1218   0.0000       5.105088       138.9165 
 1219   0.0000       5.122303       139.3850 
 1220   0.0000       5.124764       139.4519 
 1221   0.0000       5.134381       139.7136 
 1222   0.0000       5.148616       140.1010 
 1223   0.0000       5.160503       140.4244 
 1224   0.0000       5.183876       141.0604 
 1225   0.0000       5.199116       141.4751 
 1226   0.0000       5.205808       141.6572 
 1227   0.0000       5.209339       141.7533 
 1228   0.0000       5.217158       141.9661 
 1229   0.0000       5.221726       142.0904 
 1230   0.0000       5.223559       142.1403 
 1231   0.0000       5.231319       142.3514 
 1232   0.0000       5.236340       142.4880 
 1233   0.0000       5.238925       142.5584 
 1234   0.0000       5.241332       142.6239 
 1235   0.0000       5.245737       142.7437 
 1236   0.0000       5.255076       142.9979 
 1237   0.0000       5.267885       143.3464 
 1238   0.0000       5.276226       143.5734 
 1239   0.0000       5.289115       143.9241 
 1240   0.0000       5.294470       144.0698 
 1241   0.0000       5.296399       144.1223 
 1242   0.0000       5.310247       144.4992 
 1243   0.0000       5.321362       144.8016 
 1244   0.0000       5.329101       145.0122 
 1245   0.0000       5.332123       145.0944 
 1246   0.0000       5.340191       145.3140 
 1247   0.0000       5.359212       145.8316 
 1248   0.0000       5.376357       146.2981 
 1249   0.0000       5.379219       146.3760 
 1250   0.0000       5.383229       146.4851 
 1251   0.0000       5.386734       146.5805 
 1252   0.0000       5.388097       146.6176 
 1253   0.0000       5.392407       146.7348 
 1254   0.0000       5.395031       146.8062 
 1255   0.0000       5.400812       146.9636 
 1256   0.0000       5.406212       147.1105 
 1257   0.0000       5.409584       147.2023 
 1258   0.0000       5.423496       147.5808 
 1259   0.0000       5.454354       148.4205 
 1260   0.0000      23.257055       632.8566 
 1261   0.0000      23.266901       633.1246 
 1262   0.0000      23.282582       633.5513 
 1263   0.0000      23.283905       633.5873 
 1264   0.0000      23.317816       634.5100 
 1265   0.0000      23.356979       635.5757 
 1266   0.0000      23.466016       638.5428 
 1267   0.0000      23.482614       638.9944 
 1268   0.0000      23.491743       639.2428 
 1269   0.0000      23.517583       639.9460 
 1270   0.0000      23.540644       640.5735 
 1271   0.0000      23.544070       640.6667 
 1272   0.0000      23.582529       641.7132 
 1273   0.0000      23.585885       641.8046 
 1274   0.0000      23.592226       641.9771 
 1275   0.0000      23.598547       642.1491 
 1276   0.0000      23.616830       642.6466 
 1277   0.0000      23.626103       642.8989 
 1278   0.0000      23.631603       643.0486 
 1279   0.0000      23.636335       643.1774 
 1280   0.0000      23.638736       643.2427 
 1281   0.0000      23.644465       643.3986 
 1282   0.0000      23.653751       643.6513 
 1283   0.0000      23.663774       643.9240 
 1284   0.0000      23.685326       644.5105 
 1285   0.0000      23.693650       644.7370 
 1286   0.0000      23.735938       645.8877 
 1287   0.0000      23.743667       646.0980 
 1288   0.0000      23.751241       646.3041 
 1289   0.0000      23.861187       649.2959 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.231338
   1 C :   -0.113967
   2 C :   -0.158404
   3 C :   -0.158145
   4 C :   -0.174738
   5 H :    0.088654
   6 H :    0.085706
   7 H :    0.067389
   8 H :    0.087791
   9 H :    0.077568
  10 H :    0.100905
  11 H :    0.086740
  12 H :    0.085631
  13 H :    0.066211
  14 H :    0.092889
  15 C :   -0.096718
  16 C :   -0.209752
  17 C :   -0.146153
  18 C :   -0.190032
  19 C :   -0.179669
  20 H :    0.084257
  21 H :    0.072920
  22 H :    0.080842
  23 H :    0.084326
  24 H :    0.088880
  25 H :    0.085831
  26 H :    0.077412
  27 H :    0.082467
  28 H :    0.085963
  29 H :    0.079184
  30 C :   -0.138173
  31 C :   -0.190667
  32 C :   -0.169590
  33 C :   -0.148647
  34 C :   -0.185448
  35 H :    0.086442
  36 H :    0.096577
  37 H :    0.085842
  38 H :    0.085318
  39 H :    0.076285
  40 H :    0.079837
  41 H :    0.085437
  42 H :    0.075707
  43 H :    0.081197
  44 H :    0.079741
  45 C :   -0.165598
  46 C :   -0.176069
  47 C :   -0.156640
  48 C :   -0.166889
  49 C :   -0.186380
  50 H :    0.098980
  51 H :    0.070243
  52 H :    0.086007
  53 H :    0.080860
  54 H :    0.093913
  55 H :    0.081325
  56 H :    0.105925
  57 H :    0.065480
  58 H :    0.077735
  59 H :    0.088724
  60 C :   -0.145804
  61 C :   -0.189180
  62 C :   -0.131088
  63 C :   -0.158969
  64 C :   -0.169734
  65 H :    0.086443
  66 H :    0.079025
  67 H :    0.089765
  68 H :    0.074686
  69 H :    0.047106
  70 H :    0.084088
  71 H :    0.079523
  72 H :    0.092728
  73 H :    0.076110
  74 H :    0.082489
  75 C :   -0.185630
  76 C :   -0.152902
  77 C :   -0.162519
  78 C :   -0.171735
  79 C :   -0.167068
  80 H :    0.084053
  81 H :    0.093907
  82 H :    0.079986
  83 H :    0.081900
  84 H :    0.084195
  85 H :    0.080999
  86 H :    0.082682
  87 H :    0.074430
  88 H :    0.104649
  89 H :    0.075746
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.234565
   1 C :   -0.253283
   2 C :   -0.228635
   3 C :   -0.238733
   4 C :   -0.238859
   5 H :    0.122223
   6 H :    0.104736
   7 H :    0.123094
   8 H :    0.118627
   9 H :    0.121431
  10 H :    0.119280
  11 H :    0.122958
  12 H :    0.119319
  13 H :    0.126212
  14 H :    0.108394
  15 C :   -0.243035
  16 C :   -0.255813
  17 C :   -0.239662
  18 C :   -0.232959
  19 C :   -0.233611
  20 H :    0.125952
  21 H :    0.112343
  22 H :    0.124451
  23 H :    0.118927
  24 H :    0.120619
  25 H :    0.130484
  26 H :    0.120872
  27 H :    0.117244
  28 H :    0.115941
  29 H :    0.120762
  30 C :   -0.220152
  31 C :   -0.236333
  32 C :   -0.238304
  33 C :   -0.249601
  34 C :   -0.244025
  35 H :    0.120457
  36 H :    0.125761
  37 H :    0.119893
  38 H :    0.120231
  39 H :    0.115275
  40 H :    0.113581
  41 H :    0.127273
  42 H :    0.105649
  43 H :    0.118311
  44 H :    0.122208
  45 C :   -0.234924
  46 C :   -0.240597
  47 C :   -0.232890
  48 C :   -0.240703
  49 C :   -0.242019
  50 H :    0.114232
  51 H :    0.127069
  52 H :    0.118278
  53 H :    0.115629
  54 H :    0.109134
  55 H :    0.124748
  56 H :    0.117026
  57 H :    0.131562
  58 H :    0.113790
  59 H :    0.119116
  60 C :   -0.236806
  61 C :   -0.234269
  62 C :   -0.252304
  63 C :   -0.236625
  64 C :   -0.234165
  65 H :    0.119756
  66 H :    0.124239
  67 H :    0.106315
  68 H :    0.122831
  69 H :    0.123052
  70 H :    0.122565
  71 H :    0.118986
  72 H :    0.127707
  73 H :    0.123803
  74 H :    0.107989
  75 C :   -0.223250
  76 C :   -0.234824
  77 C :   -0.246920
  78 C :   -0.260587
  79 C :   -0.235944
  80 H :    0.124263
  81 H :    0.115537
  82 H :    0.118200
  83 H :    0.116309
  84 H :    0.110973
  85 H :    0.124046
  86 H :    0.127156
  87 H :    0.128416
  88 H :    0.117478
  89 H :    0.121681

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.780655  s :     2.780655
      pz      :     1.045046  p :     3.030118
      px      :     1.007732
      py      :     0.977340
      dz2     :     0.040288  d :     0.386171
      dxz     :     0.085671
      dyz     :     0.073208
      dx2y2   :     0.087845
      dxy     :     0.099159
      f0      :     0.003897  f :     0.037621
      f+1     :     0.003597
      f-1     :     0.003052
      f+2     :     0.004963
      f-2     :     0.005997
      f+3     :     0.006689
      f-3     :     0.009426
  1 C s       :     2.762174  s :     2.762174
      pz      :     1.022099  p :     3.039177
      px      :     1.010126
      py      :     1.006952
      dz2     :     0.054588  d :     0.409656
      dxz     :     0.084108
      dyz     :     0.070630
      dx2y2   :     0.112513
      dxy     :     0.087816
      f0      :     0.003640  f :     0.042276
      f+1     :     0.006467
      f-1     :     0.003746
      f+2     :     0.006731
      f-2     :     0.002958
      f+3     :     0.007473
      f-3     :     0.011261
  2 C s       :     2.788164  s :     2.788164
      pz      :     1.021741  p :     3.016452
      px      :     0.994227
      py      :     1.000485
      dz2     :     0.075321  d :     0.385549
      dxz     :     0.064873
      dyz     :     0.062766
      dx2y2   :     0.093475
      dxy     :     0.089113
      f0      :     0.003915  f :     0.038470
      f+1     :     0.002329
      f-1     :     0.004474
      f+2     :     0.006846
      f-2     :     0.006801
      f+3     :     0.006607
      f-3     :     0.007497
  3 C s       :     2.767094  s :     2.767094
      pz      :     1.018364  p :     3.032129
      px      :     1.009329
      py      :     1.004436
      dz2     :     0.048003  d :     0.397414
      dxz     :     0.068297
      dyz     :     0.096401
      dx2y2   :     0.086491
      dxy     :     0.098222
      f0      :     0.003350  f :     0.042096
      f+1     :     0.006675
      f-1     :     0.005152
      f+2     :     0.003698
      f-2     :     0.005073
      f+3     :     0.010951
      f-3     :     0.007197
  4 C s       :     2.773781  s :     2.773781
      pz      :     1.019398  p :     3.032498
      px      :     1.021837
      py      :     0.991263
      dz2     :     0.065456  d :     0.392023
      dxz     :     0.075936
      dyz     :     0.056656
      dx2y2   :     0.109933
      dxy     :     0.084042
      f0      :     0.006533  f :     0.040557
      f+1     :     0.002547
      f-1     :     0.003956
      f+2     :     0.005644
      f-2     :     0.004712
      f+3     :     0.010300
      f-3     :     0.006864
  5 H s       :     0.825619  s :     0.825619
      pz      :     0.019514  p :     0.052158
      px      :     0.016161
      py      :     0.016482
  6 H s       :     0.825635  s :     0.825635
      pz      :     0.032649  p :     0.069628
      px      :     0.018215
      py      :     0.018764
  7 H s       :     0.818747  s :     0.818747
      pz      :     0.028307  p :     0.058158
      px      :     0.017017
      py      :     0.012834
  8 H s       :     0.817860  s :     0.817860
      pz      :     0.020440  p :     0.063513
      px      :     0.014761
      py      :     0.028311
  9 H s       :     0.823348  s :     0.823348
      pz      :     0.018272  p :     0.055221
      px      :     0.024293
      py      :     0.012656
 10 H s       :     0.824801  s :     0.824801
      pz      :     0.031684  p :     0.055919
      px      :     0.013505
      py      :     0.010729
 11 H s       :     0.816296  s :     0.816296
      pz      :     0.028152  p :     0.060746
      px      :     0.014967
      py      :     0.017628
 12 H s       :     0.818383  s :     0.818383
      pz      :     0.027041  p :     0.062298
      px      :     0.014322
      py      :     0.020935
 13 H s       :     0.815990  s :     0.815990
      pz      :     0.031031  p :     0.057798
      px      :     0.012763
      py      :     0.014004
 14 H s       :     0.826987  s :     0.826987
      pz      :     0.021022  p :     0.064619
      px      :     0.029148
      py      :     0.014449
 15 C s       :     2.740160  s :     2.740160
      pz      :     1.009136  p :     3.039308
      px      :     1.013106
      py      :     1.017065
      dz2     :     0.073561  d :     0.417452
      dxz     :     0.110847
      dyz     :     0.078549
      dx2y2   :     0.087597
      dxy     :     0.066897
      f0      :     0.009050  f :     0.046115
      f+1     :     0.006795
      f-1     :     0.005002
      f+2     :     0.005750
      f-2     :     0.007776
      f+3     :     0.004770
      f-3     :     0.006972
 16 C s       :     2.761646  s :     2.761646
      pz      :     1.009133  p :     3.023794
      px      :     0.982392
      py      :     1.032268
      dz2     :     0.111769  d :     0.427499
      dxz     :     0.094275
      dyz     :     0.080509
      dx2y2   :     0.051741
      dxy     :     0.089205
      f0      :     0.008639  f :     0.042874
      f+1     :     0.008440
      f-1     :     0.005400
      f+2     :     0.007701
      f-2     :     0.004951
      f+3     :     0.003817
      f-3     :     0.003925
 17 C s       :     2.794185  s :     2.794185
      pz      :     1.000946  p :     3.023158
      px      :     1.008412
      py      :     1.013801
      dz2     :     0.087898  d :     0.382928
      dxz     :     0.080490
      dyz     :     0.051749
      dx2y2   :     0.100666
      dxy     :     0.062125
      f0      :     0.003240  f :     0.039391
      f+1     :     0.008336
      f-1     :     0.005119
      f+2     :     0.005793
      f-2     :     0.006411
      f+3     :     0.003939
      f-3     :     0.006553
 18 C s       :     2.804918  s :     2.804918
      pz      :     0.994162  p :     3.019346
      px      :     1.004991
      py      :     1.020192
      dz2     :     0.097642  d :     0.372944
      dxz     :     0.083847
      dyz     :     0.062128
      dx2y2   :     0.040456
      dxy     :     0.088871
      f0      :     0.004852  f :     0.035751
      f+1     :     0.008907
      f-1     :     0.005186
      f+2     :     0.005041
      f-2     :     0.004030
      f+3     :     0.005702
      f-3     :     0.002033
 19 C s       :     2.772871  s :     2.772871
      pz      :     0.988729  p :     3.024978
      px      :     1.012186
      py      :     1.024063
      dz2     :     0.075348  d :     0.395064
      dxz     :     0.096475
      dyz     :     0.072037
      dx2y2   :     0.063747
      dxy     :     0.087456
      f0      :     0.009205  f :     0.040697
      f+1     :     0.006558
      f-1     :     0.003474
      f+2     :     0.005993
      f-2     :     0.004587
      f+3     :     0.005961
      f-3     :     0.004918
 20 H s       :     0.813991  s :     0.813991
      pz      :     0.014951  p :     0.060057
      px      :     0.013306
      py      :     0.031800
 21 H s       :     0.813386  s :     0.813386
      pz      :     0.024993  p :     0.074271
      px      :     0.023480
      py      :     0.025798
 22 H s       :     0.820301  s :     0.820301
      pz      :     0.010748  p :     0.055247
      px      :     0.024908
      py      :     0.019591
 23 H s       :     0.816511  s :     0.816511
      pz      :     0.017694  p :     0.064561
      px      :     0.019118
      py      :     0.027750
 24 H s       :     0.823201  s :     0.823201
      pz      :     0.010915  p :     0.056180
      px      :     0.011557
      py      :     0.033708
 25 H s       :     0.817548  s :     0.817548
      pz      :     0.025510  p :     0.051968
      px      :     0.011374
      py      :     0.015084
 26 H s       :     0.824169  s :     0.824169
      pz      :     0.011584  p :     0.054959
      px      :     0.018180
      py      :     0.025196
 27 H s       :     0.825836  s :     0.825836
      pz      :     0.014364  p :     0.056920
      px      :     0.015836
      py      :     0.026719
 28 H s       :     0.821415  s :     0.821415
      pz      :     0.018461  p :     0.062644
      px      :     0.014296
      py      :     0.029887
 29 H s       :     0.821216  s :     0.821216
      pz      :     0.015156  p :     0.058022
      px      :     0.019455
      py      :     0.023410
 30 C s       :     2.810284  s :     2.810284
      pz      :     1.025291  p :     3.027681
      px      :     1.001610
      py      :     1.000780
      dz2     :     0.052740  d :     0.348314
      dxz     :     0.068063
      dyz     :     0.064994
      dx2y2   :     0.087893
      dxy     :     0.074625
      f0      :     0.004058  f :     0.033872
      f+1     :     0.003872
      f-1     :     0.003958
      f+2     :     0.004099
      f-2     :     0.002821
      f+3     :     0.007764
      f-3     :     0.007300
 31 C s       :     2.799279  s :     2.799279
      pz      :     1.027342  p :     3.028603
      px      :     1.006272
      py      :     0.994990
      dz2     :     0.079762  d :     0.372259
      dxz     :     0.048809
      dyz     :     0.058093
      dx2y2   :     0.085818
      dxy     :     0.099776
      f0      :     0.005194  f :     0.036192
      f+1     :     0.001921
      f-1     :     0.003363
      f+2     :     0.005327
      f-2     :     0.006031
      f+3     :     0.007923
      f-3     :     0.006433
 32 C s       :     2.774827  s :     2.774827
      pz      :     1.025982  p :     3.028794
      px      :     1.003760
      py      :     0.999053
      dz2     :     0.043069  d :     0.394801
      dxz     :     0.064842
      dyz     :     0.107097
      dx2y2   :     0.088263
      dxy     :     0.091530
      f0      :     0.002542  f :     0.039882
      f+1     :     0.006677
      f-1     :     0.005232
      f+2     :     0.004210
      f-2     :     0.005254
      f+3     :     0.008695
      f-3     :     0.007273
 33 C s       :     2.755767  s :     2.755767
      pz      :     1.036151  p :     3.037422
      px      :     0.992554
      py      :     1.008717
      dz2     :     0.092122  d :     0.413330
      dxz     :     0.044296
      dyz     :     0.068727
      dx2y2   :     0.117386
      dxy     :     0.090799
      f0      :     0.006910  f :     0.043082
      f+1     :     0.001772
      f-1     :     0.004428
      f+2     :     0.006271
      f-2     :     0.006171
      f+3     :     0.007964
      f-3     :     0.009566
 34 C s       :     2.782232  s :     2.782232
      pz      :     1.020368  p :     3.028991
      px      :     0.991194
      py      :     1.017430
      dz2     :     0.050487  d :     0.393914
      dxz     :     0.063466
      dyz     :     0.094540
      dx2y2   :     0.095755
      dxy     :     0.089666
      f0      :     0.003498  f :     0.038888
      f+1     :     0.003963
      f-1     :     0.005320
      f+2     :     0.004216
      f-2     :     0.005564
      f+3     :     0.006364
      f-3     :     0.009962
 35 H s       :     0.819065  s :     0.819065
      pz      :     0.031705  p :     0.060478
      px      :     0.016073
      py      :     0.012700
 36 H s       :     0.820927  s :     0.820927
      pz      :     0.023618  p :     0.053312
      px      :     0.013067
      py      :     0.016628
 37 H s       :     0.821127  s :     0.821127
      pz      :     0.033237  p :     0.058980
      px      :     0.012840
      py      :     0.012903
 38 H s       :     0.824810  s :     0.824810
      pz      :     0.015989  p :     0.054959
      px      :     0.023113
      py      :     0.015857
 39 H s       :     0.823494  s :     0.823494
      pz      :     0.026116  p :     0.061231
      px      :     0.015862
      py      :     0.019253
 40 H s       :     0.825091  s :     0.825091
      pz      :     0.025567  p :     0.061328
      px      :     0.013630
      py      :     0.022131
 41 H s       :     0.818619  s :     0.818619
      pz      :     0.014807  p :     0.054108
      px      :     0.028393
      py      :     0.010908
 42 H s       :     0.818269  s :     0.818269
      pz      :     0.037585  p :     0.076083
      px      :     0.019113
      py      :     0.019384
 43 H s       :     0.822670  s :     0.822670
      pz      :     0.028540  p :     0.059019
      px      :     0.014630
      py      :     0.015849
 44 H s       :     0.818768  s :     0.818768
      pz      :     0.024866  p :     0.059023
      px      :     0.014292
      py      :     0.019865
 45 C s       :     2.811421  s :     2.811421
      pz      :     1.011261  p :     3.017620
      px      :     1.004615
      py      :     1.001745
      dz2     :     0.103203  d :     0.370602
      dxz     :     0.047141
      dyz     :     0.049688
      dx2y2   :     0.067457
      dxy     :     0.103114
      f0      :     0.003891  f :     0.035280
      f+1     :     0.003606
      f-1     :     0.003769
      f+2     :     0.006765
      f-2     :     0.006748
      f+3     :     0.004821
      f-3     :     0.005679
 46 C s       :     2.795837  s :     2.795837
      pz      :     1.009074  p :     3.033266
      px      :     1.014051
      py      :     1.010140
      dz2     :     0.060097  d :     0.375270
      dxz     :     0.102018
      dyz     :     0.071533
      dx2y2   :     0.093143
      dxy     :     0.048480
      f0      :     0.006022  f :     0.036224
      f+1     :     0.005341
      f-1     :     0.004116
      f+2     :     0.005571
      f-2     :     0.005329
      f+3     :     0.004700
      f-3     :     0.005146
 47 C s       :     2.787271  s :     2.787271
      pz      :     1.015496  p :     3.031282
      px      :     1.002726
      py      :     1.013060
      dz2     :     0.078060  d :     0.377218
      dxz     :     0.064005
      dyz     :     0.076173
      dx2y2   :     0.062498
      dxy     :     0.096483
      f0      :     0.004538  f :     0.037118
      f+1     :     0.005043
      f-1     :     0.005743
      f+2     :     0.004121
      f-2     :     0.006195
      f+3     :     0.005536
      f-3     :     0.005942
 48 C s       :     2.795459  s :     2.795459
      pz      :     1.007650  p :     3.025249
      px      :     1.013129
      py      :     1.004470
      dz2     :     0.083463  d :     0.383289
      dxz     :     0.103831
      dyz     :     0.053731
      dx2y2   :     0.077398
      dxy     :     0.064867
      f0      :     0.006237  f :     0.036707
      f+1     :     0.005286
      f-1     :     0.006157
      f+2     :     0.003361
      f-2     :     0.005272
      f+3     :     0.007019
      f-3     :     0.003374
 49 C s       :     2.788283  s :     2.788283
      pz      :     1.006268  p :     3.045650
      px      :     1.020693
      py      :     1.018689
      dz2     :     0.079405  d :     0.371837
      dxz     :     0.054304
      dyz     :     0.105988
      dx2y2   :     0.089391
      dxy     :     0.042749
      f0      :     0.005044  f :     0.036249
      f+1     :     0.005580
      f-1     :     0.006244
      f+2     :     0.003870
      f-2     :     0.006953
      f+3     :     0.005740
      f-3     :     0.002818
 50 H s       :     0.827561  s :     0.827561
      pz      :     0.035035  p :     0.058208
      px      :     0.011362
      py      :     0.011811
 51 H s       :     0.824799  s :     0.824799
      pz      :     0.010470  p :     0.048132
      px      :     0.019239
      py      :     0.018423
 52 H s       :     0.824522  s :     0.824522
      pz      :     0.014657  p :     0.057199
      px      :     0.011958
      py      :     0.030584
 53 H s       :     0.825224  s :     0.825224
      pz      :     0.021790  p :     0.059147
      px      :     0.025113
      py      :     0.012244
 54 H s       :     0.825496  s :     0.825496
      pz      :     0.031481  p :     0.065370
      px      :     0.015694
      py      :     0.018195
 55 H s       :     0.820452  s :     0.820452
      pz      :     0.013540  p :     0.054799
      px      :     0.022914
      py      :     0.018346
 56 H s       :     0.822316  s :     0.822316
      pz      :     0.027973  p :     0.060658
      px      :     0.018331
      py      :     0.014353
 57 H s       :     0.819714  s :     0.819714
      pz      :     0.009329  p :     0.048724
      px      :     0.012326
      py      :     0.027068
 58 H s       :     0.822530  s :     0.822530
      pz      :     0.012802  p :     0.063680
      px      :     0.036621
      py      :     0.014257
 59 H s       :     0.819720  s :     0.819720
      pz      :     0.022354  p :     0.061164
      px      :     0.015201
      py      :     0.023608
 60 C s       :     2.785907  s :     2.785907
      pz      :     1.011758  p :     3.026044
      px      :     1.012891
      py      :     1.001395
      dz2     :     0.088600  d :     0.385683
      dxz     :     0.064281
      dyz     :     0.055285
      dx2y2   :     0.075332
      dxy     :     0.102185
      f0      :     0.003631  f :     0.039172
      f+1     :     0.003857
      f-1     :     0.005565
      f+2     :     0.008049
      f-2     :     0.005425
      f+3     :     0.007596
      f-3     :     0.005049
 61 C s       :     2.783502  s :     2.783502
      pz      :     1.020552  p :     3.031473
      px      :     1.002922
      py      :     1.008000
      dz2     :     0.048573  d :     0.381348
      dxz     :     0.103806
      dyz     :     0.075797
      dx2y2   :     0.067164
      dxy     :     0.086008
      f0      :     0.004770  f :     0.037945
      f+1     :     0.005657
      f-1     :     0.005163
      f+2     :     0.004329
      f-2     :     0.005414
      f+3     :     0.007363
      f-3     :     0.005250
 62 C s       :     2.777387  s :     2.777387
      pz      :     1.006513  p :     3.030663
      px      :     1.011918
      py      :     1.012232
      dz2     :     0.085504  d :     0.403032
      dxz     :     0.071334
      dyz     :     0.051269
      dx2y2   :     0.104756
      dxy     :     0.090168
      f0      :     0.005067  f :     0.041223
      f+1     :     0.004946
      f-1     :     0.001651
      f+2     :     0.006497
      f-2     :     0.008285
      f+3     :     0.008016
      f-3     :     0.006762
 63 C s       :     2.780834  s :     2.780834
      pz      :     1.012673  p :     3.029146
      px      :     1.006146
      py      :     1.010327
      dz2     :     0.062708  d :     0.386798
      dxz     :     0.071520
      dyz     :     0.084530
      dx2y2   :     0.080115
      dxy     :     0.087925
      f0      :     0.004025  f :     0.039847
      f+1     :     0.003839
      f-1     :     0.007751
      f+2     :     0.004779
      f-2     :     0.006236
      f+3     :     0.006306
      f-3     :     0.006911
 64 C s       :     2.779383  s :     2.779383
      pz      :     1.016609  p :     3.029845
      px      :     1.014376
      py      :     0.998860
      dz2     :     0.057308  d :     0.385330
      dxz     :     0.094301
      dyz     :     0.065259
      dx2y2   :     0.101686
      dxy     :     0.066777
      f0      :     0.004035  f :     0.039608
      f+1     :     0.007492
      f-1     :     0.003687
      f+2     :     0.006595
      f-2     :     0.003471
      f+3     :     0.005437
      f-3     :     0.008891
 65 H s       :     0.820634  s :     0.820634
      pz      :     0.031477  p :     0.059610
      px      :     0.012802
      py      :     0.015331
 66 H s       :     0.819500  s :     0.819500
      pz      :     0.012273  p :     0.056261
      px      :     0.017092
      py      :     0.026897
 67 H s       :     0.827127  s :     0.827127
      pz      :     0.025389  p :     0.066558
      px      :     0.025353
      py      :     0.015816
 68 H s       :     0.822750  s :     0.822750
      pz      :     0.017965  p :     0.054419
      px      :     0.015000
      py      :     0.021453
 69 H s       :     0.821021  s :     0.821021
      pz      :     0.032067  p :     0.055927
      px      :     0.012202
      py      :     0.011658
 70 H s       :     0.820331  s :     0.820331
      pz      :     0.015879  p :     0.057104
      px      :     0.012462
      py      :     0.028763
 71 H s       :     0.815854  s :     0.815854
      pz      :     0.030790  p :     0.065160
      px      :     0.015152
      py      :     0.019218
 72 H s       :     0.819712  s :     0.819712
      pz      :     0.015296  p :     0.052581
      px      :     0.023925
      py      :     0.013360
 73 H s       :     0.820655  s :     0.820655
      pz      :     0.016097  p :     0.055542
      px      :     0.011667
      py      :     0.027778
 74 H s       :     0.825147  s :     0.825147
      pz      :     0.030248  p :     0.066864
      px      :     0.021785
      py      :     0.014831
 75 C s       :     2.807905  s :     2.807905
      pz      :     1.011103  p :     3.021170
      px      :     0.990504
      py      :     1.019562
      dz2     :     0.082979  d :     0.359910
      dxz     :     0.068308
      dyz     :     0.069094
      dx2y2   :     0.052259
      dxy     :     0.087269
      f0      :     0.005052  f :     0.034265
      f+1     :     0.006615
      f-1     :     0.004697
      f+2     :     0.005139
      f-2     :     0.003435
      f+3     :     0.006303
      f-3     :     0.003024
 76 C s       :     2.783619  s :     2.783619
      pz      :     1.002641  p :     3.029516
      px      :     1.010003
      py      :     1.016871
      dz2     :     0.083710  d :     0.383480
      dxz     :     0.101143
      dyz     :     0.059631
      dx2y2   :     0.091425
      dxy     :     0.047571
      f0      :     0.006543  f :     0.038209
      f+1     :     0.006385
      f-1     :     0.005124
      f+2     :     0.004298
      f-2     :     0.007028
      f+3     :     0.002781
      f-3     :     0.006051
 77 C s       :     2.766869  s :     2.766869
      pz      :     1.000999  p :     3.029855
      px      :     1.008750
      py      :     1.020106
      dz2     :     0.083849  d :     0.407801
      dxz     :     0.082531
      dyz     :     0.074831
      dx2y2   :     0.085197
      dxy     :     0.081393
      f0      :     0.004027  f :     0.042394
      f+1     :     0.008022
      f-1     :     0.005924
      f+2     :     0.007117
      f-2     :     0.005346
      f+3     :     0.008118
      f-3     :     0.003839
 78 C s       :     2.775515  s :     2.775515
      pz      :     1.010741  p :     3.027204
      px      :     1.008242
      py      :     1.008221
      dz2     :     0.103185  d :     0.416184
      dxz     :     0.078835
      dyz     :     0.094608
      dx2y2   :     0.083870
      dxy     :     0.055685
      f0      :     0.006594  f :     0.041684
      f+1     :     0.008434
      f-1     :     0.005502
      f+2     :     0.008108
      f-2     :     0.005181
      f+3     :     0.002318
      f-3     :     0.005547
 79 C s       :     2.793459  s :     2.793459
      pz      :     1.011500  p :     3.034812
      px      :     0.997318
      py      :     1.025994
      dz2     :     0.086355  d :     0.371133
      dxz     :     0.099432
      dyz     :     0.054411
      dx2y2   :     0.083306
      dxy     :     0.047628
      f0      :     0.007009  f :     0.036541
      f+1     :     0.005969
      f-1     :     0.005908
      f+2     :     0.003710
      f-2     :     0.004828
      f+3     :     0.003384
      f-3     :     0.005732
 80 H s       :     0.822777  s :     0.822777
      pz      :     0.010387  p :     0.052960
      px      :     0.017476
      py      :     0.025098
 81 H s       :     0.825984  s :     0.825984
      pz      :     0.026206  p :     0.058479
      px      :     0.013725
      py      :     0.018548
 82 H s       :     0.823178  s :     0.823178
      pz      :     0.012901  p :     0.058622
      px      :     0.012668
      py      :     0.033053
 83 H s       :     0.823026  s :     0.823026
      pz      :     0.019110  p :     0.060664
      px      :     0.026281
      py      :     0.015274
 84 H s       :     0.825226  s :     0.825226
      pz      :     0.015331  p :     0.063801
      px      :     0.017430
      py      :     0.031040
 85 H s       :     0.820218  s :     0.820218
      pz      :     0.026338  p :     0.055737
      px      :     0.012798
      py      :     0.016601
 86 H s       :     0.814589  s :     0.814589
      pz      :     0.011549  p :     0.058255
      px      :     0.030057
      py      :     0.016648
 87 H s       :     0.820776  s :     0.820776
      pz      :     0.013349  p :     0.050808
      px      :     0.011211
      py      :     0.026248
 88 H s       :     0.824969  s :     0.824969
      pz      :     0.025038  p :     0.057553
      px      :     0.017844
      py      :     0.014670
 89 H s       :     0.819978  s :     0.819978
      pz      :     0.012409  p :     0.058340
      px      :     0.012670
      py      :     0.033262


                      *****************************
                      * 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      6.2313     6.0000    -0.2313     3.8785     3.8785    -0.0000
  1 C      6.1140     6.0000    -0.1140     3.8581     3.8581    -0.0000
  2 C      6.1584     6.0000    -0.1584     3.9033     3.9033    -0.0000
  3 C      6.1581     6.0000    -0.1581     3.9270     3.9270     0.0000
  4 C      6.1747     6.0000    -0.1747     3.8624     3.8624    -0.0000
  5 H      0.9113     1.0000     0.0887     0.9728     0.9728    -0.0000
  6 H      0.9143     1.0000     0.0857     0.9698     0.9698    -0.0000
  7 H      0.9326     1.0000     0.0674     0.9779     0.9779    -0.0000
  8 H      0.9122     1.0000     0.0878     0.9859     0.9859    -0.0000
  9 H      0.9224     1.0000     0.0776     0.9739     0.9739    -0.0000
 10 H      0.8991     1.0000     0.1009     0.9676     0.9676     0.0000
 11 H      0.9133     1.0000     0.0867     0.9704     0.9704    -0.0000
 12 H      0.9144     1.0000     0.0856     0.9831     0.9831     0.0000
 13 H      0.9338     1.0000     0.0662     0.9738     0.9738    -0.0000
 14 H      0.9071     1.0000     0.0929     0.9745     0.9745    -0.0000
 15 C      6.0967     6.0000    -0.0967     3.8897     3.8897    -0.0000
 16 C      6.2098     6.0000    -0.2098     3.8986     3.8986    -0.0000
 17 C      6.1462     6.0000    -0.1462     3.8916     3.8916    -0.0000
 18 C      6.1900     6.0000    -0.1900     3.8635     3.8635    -0.0000
 19 C      6.1797     6.0000    -0.1797     3.9106     3.9106     0.0000
 20 H      0.9157     1.0000     0.0843     0.9774     0.9774    -0.0000
 21 H      0.9271     1.0000     0.0729     0.9888     0.9888    -0.0000
 22 H      0.9192     1.0000     0.0808     0.9724     0.9724    -0.0000
 23 H      0.9157     1.0000     0.0843     0.9757     0.9757    -0.0000
 24 H      0.9111     1.0000     0.0889     0.9757     0.9757    -0.0000
 25 H      0.9142     1.0000     0.0858     0.9764     0.9764     0.0000
 26 H      0.9226     1.0000     0.0774     0.9764     0.9764    -0.0000
 27 H      0.9175     1.0000     0.0825     0.9773     0.9773    -0.0000
 28 H      0.9140     1.0000     0.0860     0.9755     0.9755     0.0000
 29 H      0.9208     1.0000     0.0792     0.9810     0.9810    -0.0000
 30 C      6.1382     6.0000    -0.1382     3.8966     3.8966     0.0000
 31 C      6.1907     6.0000    -0.1907     3.8960     3.8960    -0.0000
 32 C      6.1696     6.0000    -0.1696     3.8658     3.8658    -0.0000
 33 C      6.1486     6.0000    -0.1486     3.8843     3.8843    -0.0000
 34 C      6.1854     6.0000    -0.1854     3.8843     3.8843    -0.0000
 35 H      0.9136     1.0000     0.0864     0.9795     0.9795     0.0000
 36 H      0.9034     1.0000     0.0966     0.9784     0.9784    -0.0000
 37 H      0.9142     1.0000     0.0858     0.9756     0.9756    -0.0000
 38 H      0.9147     1.0000     0.0853     0.9766     0.9766    -0.0000
 39 H      0.9237     1.0000     0.0763     0.9770     0.9770    -0.0000
 40 H      0.9202     1.0000     0.0798     0.9758     0.9758    -0.0000
 41 H      0.9146     1.0000     0.0854     0.9750     0.9750    -0.0000
 42 H      0.9243     1.0000     0.0757     0.9809     0.9809     0.0000
 43 H      0.9188     1.0000     0.0812     0.9754     0.9754    -0.0000
 44 H      0.9203     1.0000     0.0797     0.9740     0.9740    -0.0000
 45 C      6.1656     6.0000    -0.1656     3.8842     3.8842    -0.0000
 46 C      6.1761     6.0000    -0.1761     3.9016     3.9016    -0.0000
 47 C      6.1566     6.0000    -0.1566     3.8939     3.8939     0.0000
 48 C      6.1669     6.0000    -0.1669     3.9018     3.9018    -0.0000
 49 C      6.1864     6.0000    -0.1864     3.8945     3.8945    -0.0000
 50 H      0.9010     1.0000     0.0990     0.9735     0.9735    -0.0000
 51 H      0.9298     1.0000     0.0702     0.9737     0.9737    -0.0000
 52 H      0.9140     1.0000     0.0860     0.9740     0.9740     0.0000
 53 H      0.9191     1.0000     0.0809     0.9780     0.9780    -0.0000
 54 H      0.9061     1.0000     0.0939     0.9794     0.9794    -0.0000
 55 H      0.9187     1.0000     0.0813     0.9732     0.9732     0.0000
 56 H      0.8941     1.0000     0.1059     0.9702     0.9702    -0.0000
 57 H      0.9345     1.0000     0.0655     0.9799     0.9799    -0.0000
 58 H      0.9223     1.0000     0.0777     0.9825     0.9825     0.0000
 59 H      0.9113     1.0000     0.0887     0.9738     0.9738    -0.0000
 60 C      6.1458     6.0000    -0.1458     3.8740     3.8740     0.0000
 61 C      6.1892     6.0000    -0.1892     3.8771     3.8771     0.0000
 62 C      6.1311     6.0000    -0.1311     3.8728     3.8728     0.0000
 63 C      6.1590     6.0000    -0.1590     3.9053     3.9053    -0.0000
 64 C      6.1697     6.0000    -0.1697     3.9060     3.9060    -0.0000
 65 H      0.9136     1.0000     0.0864     0.9760     0.9760     0.0000
 66 H      0.9210     1.0000     0.0790     0.9784     0.9784     0.0000
 67 H      0.9102     1.0000     0.0898     0.9787     0.9787     0.0000
 68 H      0.9253     1.0000     0.0747     0.9755     0.9755     0.0000
 69 H      0.9529     1.0000     0.0471     0.9949     0.9949     0.0000
 70 H      0.9159     1.0000     0.0841     0.9744     0.9744     0.0000
 71 H      0.9205     1.0000     0.0795     0.9780     0.9780    -0.0000
 72 H      0.9073     1.0000     0.0927     0.9750     0.9750    -0.0000
 73 H      0.9239     1.0000     0.0761     0.9746     0.9746     0.0000
 74 H      0.9175     1.0000     0.0825     0.9817     0.9817    -0.0000
 75 C      6.1856     6.0000    -0.1856     3.8963     3.8963    -0.0000
 76 C      6.1529     6.0000    -0.1529     3.8849     3.8849     0.0000
 77 C      6.1625     6.0000    -0.1625     3.9073     3.9073     0.0000
 78 C      6.1717     6.0000    -0.1717     3.8625     3.8625     0.0000
 79 C      6.1671     6.0000    -0.1671     3.8773     3.8773     0.0000
 80 H      0.9159     1.0000     0.0841     0.9730     0.9730    -0.0000
 81 H      0.9061     1.0000     0.0939     0.9776     0.9776    -0.0000
 82 H      0.9200     1.0000     0.0800     0.9769     0.9769    -0.0000
 83 H      0.9181     1.0000     0.0819     0.9770     0.9770     0.0000
 84 H      0.9158     1.0000     0.0842     0.9724     0.9724     0.0000
 85 H      0.9190     1.0000     0.0810     0.9730     0.9730     0.0000
 86 H      0.9173     1.0000     0.0827     0.9815     0.9815     0.0000
 87 H      0.9256     1.0000     0.0744     0.9726     0.9726     0.0000
 88 H      0.8954     1.0000     0.1046     0.9711     0.9711    -0.0000
 89 H      0.9243     1.0000     0.0757     0.9761     0.9761    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9506 B(  0-C ,  4-C ) :   0.9620 B(  0-C ,  5-H ) :   0.9876 
B(  0-C ,  6-H ) :   1.0009 B(  1-C ,  2-C ) :   0.9638 B(  1-C ,  7-H ) :   1.0040 
B(  1-C ,  8-H ) :   0.9914 B(  2-C ,  3-C ) :   0.9901 B(  2-C ,  9-H ) :   1.0061 
B(  2-C , 10-H ) :   0.9753 B(  3-C ,  4-C ) :   0.9745 B(  3-C , 11-H ) :   0.9953 
B(  3-C , 12-H ) :   0.9869 B(  4-C , 13-H ) :   0.9970 B(  4-C , 14-H ) :   0.9821 
B( 15-C , 16-C ) :   0.9568 B( 15-C , 19-C ) :   0.9775 B( 15-C , 20-H ) :   0.9889 
B( 15-C , 21-H ) :   1.0017 B( 16-C , 17-C ) :   0.9791 B( 16-C , 22-H ) :   0.9991 
B( 16-C , 23-H ) :   0.9967 B( 17-C , 18-C ) :   0.9679 B( 17-C , 24-H ) :   0.9875 
B( 17-C , 25-H ) :   0.9856 B( 18-C , 19-C ) :   0.9655 B( 18-C , 26-H ) :   0.9919 
B( 18-C , 27-H ) :   0.9863 B( 19-C , 28-H ) :   0.9918 B( 19-C , 29-H ) :   0.9942 
B( 30-C , 31-C ) :   0.9782 B( 30-C , 34-C ) :   0.9745 B( 30-C , 35-H ) :   0.9869 
B( 30-C , 36-H ) :   0.9826 B( 31-C , 32-C ) :   0.9597 B( 31-C , 37-H ) :   0.9941 
B( 31-C , 38-H ) :   0.9892 B( 32-C , 33-C ) :   0.9610 B( 32-C , 39-H ) :   0.9935 
B( 32-C , 40-H ) :   0.9968 B( 33-C , 34-C ) :   0.9635 B( 33-C , 41-H ) :   0.9829 
B( 33-C , 42-H ) :   1.0048 B( 34-C , 43-H ) :   0.9897 B( 34-C , 44-H ) :   0.9911 
B( 45-C , 46-C ) :   0.9813 B( 45-C , 49-C ) :   0.9638 B( 45-C , 50-H ) :   0.9825 
B( 45-C , 51-H ) :   0.9953 B( 46-C , 47-C ) :   0.9709 B( 46-C , 52-H ) :   0.9889 
B( 46-C , 53-H ) :   0.9902 B( 47-C , 48-C ) :   0.9769 B( 47-C , 54-H ) :   0.9888 
B( 47-C , 55-H ) :   0.9942 B( 48-C , 49-C ) :   0.9793 B( 48-C , 56-H ) :   0.9795 
B( 48-C , 57-H ) :   0.9933 B( 49-C , 58-H ) :   0.9890 B( 49-C , 59-H ) :   0.9877 
B( 60-C , 61-C ) :   0.9640 B( 60-C , 64-C ) :   0.9705 B( 60-C , 65-H ) :   0.9895 
B( 60-C , 66-H ) :   0.9903 B( 61-C , 62-C ) :   0.9527 B( 61-C , 67-H ) :   0.9923 
B( 61-C , 68-H ) :   0.9954 B( 62-C , 63-C ) :   0.9738 B( 62-C , 69-H ) :   0.9983 
B( 62-C , 70-H ) :   0.9878 B( 63-C , 64-C ) :   0.9740 B( 63-C , 71-H ) :   0.9951 
B( 63-C , 72-H ) :   0.9843 B( 64-C , 73-H ) :   0.9922 B( 64-C , 74-H ) :   0.9914 
B( 75-C , 76-C ) :   0.9711 B( 75-C , 79-C ) :   0.9735 B( 75-C , 80-H ) :   0.9923 
B( 75-C , 81-H ) :   0.9860 B( 76-C , 77-C ) :   0.9703 B( 76-C , 82-H ) :   0.9921 
B( 76-C , 83-H ) :   0.9917 B( 77-C , 78-C ) :   0.9676 B( 77-C , 84-H ) :   0.9982 
B( 77-C , 85-H ) :   0.9905 B( 78-C , 79-C ) :   0.9473 B( 78-C , 86-H ) :   0.9990 
B( 78-C , 87-H ) :   0.9968 B( 79-C , 88-H ) :   0.9794 B( 79-C , 89-H ) :   1.0009 


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

Total SCF time: 0 days 0 hours 3 min 30 sec 

Total time                  ....     210.123 sec
Sum of individual times     ....     206.274 sec  ( 98.2%)

Fock matrix formation       ....     193.207 sec  ( 91.9%)
  Split-RI-J                ....      18.017 sec  (  9.3% of F)
  Chain of spheres X        ....     174.298 sec  ( 90.2% of F)
Diagonalization             ....       2.075 sec  (  1.0%)
Density matrix formation    ....       0.310 sec  (  0.1%)
Population analysis         ....       0.525 sec  (  0.2%)
Initial guess               ....       1.801 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.717 sec  (  0.8%)
SOSCF solution              ....       1.905 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 272.8 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.138 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.879 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 (    1.592 sec)
  Aux angular momentum 1               ... done (    2.593 sec)
  Aux angular momentum 2               ... done (    2.706 sec)
  Aux angular momentum 3               ... done (    1.716 sec)
  Aux angular momentum 4               ... done (    0.725 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.716 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 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     0.894 sec

IA-Transformation
Memory available                       ... 4226 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     6.305 sec

  Phase 2 completed in     7.855 sec
RI-Integral transformation completed in    17.580 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... ( 30-119)x(120-1289)
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  56.8 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1237.849 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.056708953 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                  ...    24254
Total number of batches                      ...      421
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4117.7 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6398e-01 (   8.0 sec)
     CP-SCF ITERATION   1:   3.5246e-02 (   8.1 sec)
     CP-SCF ITERATION   2:   7.9778e-03 (   8.1 sec)
     CP-SCF ITERATION   3:   1.5204e-03 (   8.2 sec)
     CP-SCF ITERATION   4:   4.4953e-04 (   8.2 sec)
     CP-SCF ITERATION   5:   9.4891e-05 (   8.2 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                  ...   407617
Total number of batches                      ...     6410
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4529
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 :   -0.240504
   1 C :   -0.121377
   2 C :   -0.167609
   3 C :   -0.165562
   4 C :   -0.181121
   5 H :    0.092515
   6 H :    0.089756
   7 H :    0.071383
   8 H :    0.091971
   9 H :    0.081601
  10 H :    0.104847
  11 H :    0.090769
  12 H :    0.089452
  13 H :    0.070147
  14 H :    0.096459
  15 C :   -0.104140
  16 C :   -0.217488
  17 C :   -0.154149
  18 C :   -0.197662
  19 C :   -0.186889
  20 H :    0.088078
  21 H :    0.076764
  22 H :    0.084664
  23 H :    0.088085
  24 H :    0.092689
  25 H :    0.089663
  26 H :    0.081404
  27 H :    0.086082
  28 H :    0.089800
  29 H :    0.082876
  30 C :   -0.145980
  31 C :   -0.198068
  32 C :   -0.177396
  33 C :   -0.155762
  34 C :   -0.193143
  35 H :    0.090223
  36 H :    0.100358
  37 H :    0.089523
  38 H :    0.089086
  39 H :    0.080069
  40 H :    0.083635
  41 H :    0.089170
  42 H :    0.079438
  43 H :    0.085041
  44 H :    0.083632
  45 C :   -0.174127
  46 C :   -0.183673
  47 C :   -0.164163
  48 C :   -0.174505
  49 C :   -0.193466
  50 H :    0.102820
  51 H :    0.074164
  52 H :    0.089764
  53 H :    0.084634
  54 H :    0.097695
  55 H :    0.085098
  56 H :    0.109660
  57 H :    0.069355
  58 H :    0.081768
  59 H :    0.092587
  60 C :   -0.153392
  61 C :   -0.196560
  62 C :   -0.138994
  63 C :   -0.166704
  64 C :   -0.177340
  65 H :    0.090213
  66 H :    0.082872
  67 H :    0.093378
  68 H :    0.078670
  69 H :    0.050911
  70 H :    0.088142
  71 H :    0.083404
  72 H :    0.096487
  73 H :    0.079931
  74 H :    0.086279
  75 C :   -0.192928
  76 C :   -0.160334
  77 C :   -0.170797
  78 C :   -0.179454
  79 C :   -0.174289
  80 H :    0.087837
  81 H :    0.097564
  82 H :    0.083691
  83 H :    0.085692
  84 H :    0.087931
  85 H :    0.084991
  86 H :    0.086642
  87 H :    0.078560
  88 H :    0.108142
  89 H :    0.079514
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238586
   1 C :   -0.256005
   2 C :   -0.232745
   3 C :   -0.241713
   4 C :   -0.242295
   5 H :    0.123989
   6 H :    0.106455
   7 H :    0.124699
   8 H :    0.120356
   9 H :    0.123062
  10 H :    0.121170
  11 H :    0.124598
  12 H :    0.121050
  13 H :    0.127773
  14 H :    0.110173
  15 C :   -0.245385
  16 C :   -0.258994
  17 C :   -0.243453
  18 C :   -0.237331
  19 C :   -0.237046
  20 H :    0.127543
  21 H :    0.113903
  22 H :    0.126062
  23 H :    0.120510
  24 H :    0.122473
  25 H :    0.132283
  26 H :    0.122721
  27 H :    0.119127
  28 H :    0.117687
  29 H :    0.122465
  30 C :   -0.224232
  31 C :   -0.240212
  32 C :   -0.241774
  33 C :   -0.252335
  34 C :   -0.247566
  35 H :    0.122339
  36 H :    0.127733
  37 H :    0.121680
  38 H :    0.122116
  39 H :    0.116965
  40 H :    0.115300
  41 H :    0.128980
  42 H :    0.107244
  43 H :    0.120076
  44 H :    0.123923
  45 C :   -0.239179
  46 C :   -0.244147
  47 C :   -0.236348
  48 C :   -0.244459
  49 C :   -0.245431
  50 H :    0.116231
  51 H :    0.128846
  52 H :    0.120113
  53 H :    0.117454
  54 H :    0.111049
  55 H :    0.126470
  56 H :    0.118981
  57 H :    0.133265
  58 H :    0.115676
  59 H :    0.120921
  60 C :   -0.240305
  61 C :   -0.237994
  62 C :   -0.255555
  63 C :   -0.240074
  64 C :   -0.237562
  65 H :    0.121534
  66 H :    0.125994
  67 H :    0.108113
  68 H :    0.124540
  69 H :    0.124733
  70 H :    0.124293
  71 H :    0.120648
  72 H :    0.129500
  73 H :    0.125482
  74 H :    0.109790
  75 C :   -0.227418
  76 C :   -0.238272
  77 C :   -0.249960
  78 C :   -0.263752
  79 C :   -0.239606
  80 H :    0.126074
  81 H :    0.117500
  82 H :    0.119960
  83 H :    0.118089
  84 H :    0.112634
  85 H :    0.125717
  86 H :    0.128866
  87 H :    0.130050
  88 H :    0.119404
  89 H :    0.123356

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778940  s :     2.778940
      pz      :     1.037486  p :     3.004076
      px      :     0.998133
      py      :     0.968457
      dz2     :     0.046462  d :     0.412203
      dxz     :     0.090512
      dyz     :     0.078219
      dx2y2   :     0.093613
      dxy     :     0.103398
      f0      :     0.004612  f :     0.043367
      f+1     :     0.004458
      f-1     :     0.003864
      f+2     :     0.005726
      f-2     :     0.006721
      f+3     :     0.007725
      f-3     :     0.010261
  1 C s       :     2.760457  s :     2.760457
      pz      :     1.014094  p :     3.012129
      px      :     1.000270
      py      :     0.997766
      dz2     :     0.060221  d :     0.435233
      dxz     :     0.088864
      dyz     :     0.076077
      dx2y2   :     0.117772
      dxy     :     0.092299
      f0      :     0.004435  f :     0.048185
      f+1     :     0.007309
      f-1     :     0.004484
      f+2     :     0.007713
      f-2     :     0.003703
      f+3     :     0.008505
      f-3     :     0.012036
  2 C s       :     2.786465  s :     2.786465
      pz      :     1.014397  p :     2.990803
      px      :     0.985833
      py      :     0.990573
      dz2     :     0.080629  d :     0.411278
      dxz     :     0.070426
      dyz     :     0.067979
      dx2y2   :     0.098011
      dxy     :     0.094233
      f0      :     0.004814  f :     0.044199
      f+1     :     0.003168
      f-1     :     0.005217
      f+2     :     0.007578
      f-2     :     0.007571
      f+3     :     0.007498
      f-3     :     0.008352
  3 C s       :     2.765377  s :     2.765377
      pz      :     1.010749  p :     3.005600
      px      :     0.999309
      py      :     0.995542
      dz2     :     0.053857  d :     0.422831
      dxz     :     0.073179
      dyz     :     0.101302
      dx2y2   :     0.090877
      dxy     :     0.103616
      f0      :     0.004106  f :     0.047905
      f+1     :     0.007419
      f-1     :     0.006089
      f+2     :     0.004418
      f-2     :     0.006003
      f+3     :     0.011693
      f-3     :     0.008176
  4 C s       :     2.772018  s :     2.772018
      pz      :     1.011895  p :     3.006056
      px      :     1.012717
      py      :     0.981444
      dz2     :     0.071262  d :     0.417886
      dxz     :     0.081062
      dyz     :     0.061723
      dx2y2   :     0.114542
      dxy     :     0.089296
      f0      :     0.007358  f :     0.046336
      f+1     :     0.003381
      f-1     :     0.004736
      f+2     :     0.006409
      f-2     :     0.005427
      f+3     :     0.011119
      f-3     :     0.007906
  5 H s       :     0.818235  s :     0.818235
      pz      :     0.021369  p :     0.057776
      px      :     0.018048
      py      :     0.018359
  6 H s       :     0.818162  s :     0.818162
      pz      :     0.035136  p :     0.075383
      px      :     0.019855
      py      :     0.020391
  7 H s       :     0.811288  s :     0.811288
      pz      :     0.030860  p :     0.064013
      px      :     0.018845
      py      :     0.014308
  8 H s       :     0.810549  s :     0.810549
      pz      :     0.022163  p :     0.069096
      px      :     0.016181
      py      :     0.030752
  9 H s       :     0.815875  s :     0.815875
      pz      :     0.020122  p :     0.061064
      px      :     0.026764
      py      :     0.014178
 10 H s       :     0.817446  s :     0.817446
      pz      :     0.034322  p :     0.061384
      px      :     0.014985
      py      :     0.012076
 11 H s       :     0.808983  s :     0.808983
      pz      :     0.030519  p :     0.066419
      px      :     0.016506
      py      :     0.019394
 12 H s       :     0.811115  s :     0.811115
      pz      :     0.029225  p :     0.067835
      px      :     0.015709
      py      :     0.022902
 13 H s       :     0.808557  s :     0.808557
      pz      :     0.033890  p :     0.063670
      px      :     0.014273
      py      :     0.015507
 14 H s       :     0.819603  s :     0.819603
      pz      :     0.022749  p :     0.070225
      px      :     0.031586
      py      :     0.015889
 15 C s       :     2.738368  s :     2.738368
      pz      :     0.999790  p :     3.012501
      px      :     1.003206
      py      :     1.009505
      dz2     :     0.079038  d :     0.442445
      dxz     :     0.115039
      dyz     :     0.083601
      dx2y2   :     0.092790
      dxy     :     0.071977
      f0      :     0.009914  f :     0.052071
      f+1     :     0.007805
      f-1     :     0.005775
      f+2     :     0.006573
      f-2     :     0.008515
      f+3     :     0.005638
      f-3     :     0.007851
 16 C s       :     2.759799  s :     2.759799
      pz      :     0.999233  p :     2.997828
      px      :     0.974244
      py      :     1.024351
      dz2     :     0.116100  d :     0.452552
      dxz     :     0.099423
      dyz     :     0.085459
      dx2y2   :     0.057151
      dxy     :     0.094419
      f0      :     0.009512  f :     0.048814
      f+1     :     0.009494
      f-1     :     0.006197
      f+2     :     0.008405
      f-2     :     0.005947
      f+3     :     0.004537
      f-3     :     0.004722
 17 C s       :     2.792514  s :     2.792514
      pz      :     0.992585  p :     2.997223
      px      :     0.998216
      py      :     1.006422
      dz2     :     0.092488  d :     0.408606
      dxz     :     0.086134
      dyz     :     0.057431
      dx2y2   :     0.105318
      dxy     :     0.067235
      f0      :     0.004029  f :     0.045110
      f+1     :     0.009080
      f-1     :     0.005960
      f+2     :     0.006712
      f-2     :     0.007232
      f+3     :     0.004702
      f-3     :     0.007395
 18 C s       :     2.803177  s :     2.803177
      pz      :     0.984670  p :     2.993793
      px      :     0.996180
      py      :     1.012944
      dz2     :     0.102565  d :     0.398959
      dxz     :     0.088854
      dyz     :     0.067181
      dx2y2   :     0.046466
      dxy     :     0.093893
      f0      :     0.005903  f :     0.041402
      f+1     :     0.009674
      f-1     :     0.005909
      f+2     :     0.005772
      f-2     :     0.004807
      f+3     :     0.006553
      f-3     :     0.002783
 19 C s       :     2.771106  s :     2.771106
      pz      :     0.979539  p :     2.999004
      px      :     1.002791
      py      :     1.016674
      dz2     :     0.081156  d :     0.420473
      dxz     :     0.100592
      dyz     :     0.077062
      dx2y2   :     0.069370
      dxy     :     0.092292
      f0      :     0.010135  f :     0.046464
      f+1     :     0.007444
      f-1     :     0.004220
      f+2     :     0.006701
      f-2     :     0.005307
      f+3     :     0.006865
      f-3     :     0.005792
 20 H s       :     0.806894  s :     0.806894
      pz      :     0.016492  p :     0.065563
      px      :     0.014666
      py      :     0.034405
 21 H s       :     0.806257  s :     0.806257
      pz      :     0.026939  p :     0.079840
      px      :     0.025281
      py      :     0.027620
 22 H s       :     0.812999  s :     0.812999
      pz      :     0.012139  p :     0.060939
      px      :     0.027424
      py      :     0.021376
 23 H s       :     0.809223  s :     0.809223
      pz      :     0.019384  p :     0.070267
      px      :     0.020817
      py      :     0.030066
 24 H s       :     0.815863  s :     0.815863
      pz      :     0.012279  p :     0.061664
      px      :     0.012913
      py      :     0.036473
 25 H s       :     0.810271  s :     0.810271
      pz      :     0.028006  p :     0.057446
      px      :     0.012719
      py      :     0.016721
 26 H s       :     0.816622  s :     0.816622
      pz      :     0.013002  p :     0.060657
      px      :     0.020143
      py      :     0.027511
 27 H s       :     0.818334  s :     0.818334
      pz      :     0.015963  p :     0.062538
      px      :     0.017517
      py      :     0.029059
 28 H s       :     0.814086  s :     0.814086
      pz      :     0.020180  p :     0.068228
      px      :     0.015750
      py      :     0.032297
 29 H s       :     0.813886  s :     0.813886
      pz      :     0.016744  p :     0.063649
      px      :     0.021421
      py      :     0.025484
 30 C s       :     2.808622  s :     2.808622
      pz      :     1.017957  p :     3.001920
      px      :     0.992369
      py      :     0.991594
      dz2     :     0.058595  d :     0.374274
      dxz     :     0.073029
      dyz     :     0.070086
      dx2y2   :     0.093490
      dxy     :     0.079074
      f0      :     0.004809  f :     0.039416
      f+1     :     0.004748
      f-1     :     0.004775
      f+2     :     0.004898
      f-2     :     0.003484
      f+3     :     0.008577
      f-3     :     0.008127
 31 C s       :     2.797543  s :     2.797543
      pz      :     1.019924  p :     3.002843
      px      :     0.997581
      py      :     0.985338
      dz2     :     0.085077  d :     0.397979
      dxz     :     0.054284
      dyz     :     0.063309
      dx2y2   :     0.091018
      dxy     :     0.104292
      f0      :     0.006093  f :     0.041846
      f+1     :     0.002649
      f-1     :     0.004172
      f+2     :     0.006039
      f-2     :     0.006738
      f+3     :     0.008653
      f-3     :     0.007502
 32 C s       :     2.773049  s :     2.773049
      pz      :     1.018572  p :     3.002902
      px      :     0.993918
      py      :     0.990412
      dz2     :     0.048802  d :     0.420176
      dxz     :     0.069851
      dyz     :     0.111887
      dx2y2   :     0.092716
      dxy     :     0.096921
      f0      :     0.003287  f :     0.045647
      f+1     :     0.007358
      f-1     :     0.006113
      f+2     :     0.004984
      f-2     :     0.006200
      f+3     :     0.009509
      f-3     :     0.008195
 33 C s       :     2.753965  s :     2.753965
      pz      :     1.028315  p :     3.011016
      px      :     0.984246
      py      :     0.998456
      dz2     :     0.097342  d :     0.438381
      dxz     :     0.049852
      dyz     :     0.073507
      dx2y2   :     0.121473
      dxy     :     0.096208
      f0      :     0.007834  f :     0.048972
      f+1     :     0.002536
      f-1     :     0.005246
      f+2     :     0.006970
      f-2     :     0.006936
      f+3     :     0.009071
      f-3     :     0.010378
 34 C s       :     2.780482  s :     2.780482
      pz      :     1.013147  p :     3.003043
      px      :     0.981645
      py      :     1.008251
      dz2     :     0.056324  d :     0.419372
      dxz     :     0.068521
      dyz     :     0.099379
      dx2y2   :     0.100735
      dxy     :     0.094414
      f0      :     0.004228  f :     0.044669
      f+1     :     0.004789
      f-1     :     0.006218
      f+2     :     0.004996
      f-2     :     0.006332
      f+3     :     0.007420
      f-3     :     0.010686
 35 H s       :     0.811688  s :     0.811688
      pz      :     0.034236  p :     0.065973
      px      :     0.017648
      py      :     0.014089
 36 H s       :     0.813624  s :     0.813624
      pz      :     0.025669  p :     0.058643
      px      :     0.014594
      py      :     0.018380
 37 H s       :     0.813748  s :     0.813748
      pz      :     0.036042  p :     0.064572
      px      :     0.014191
      py      :     0.014340
 38 H s       :     0.817418  s :     0.817418
      pz      :     0.017584  p :     0.060466
      px      :     0.025326
      py      :     0.017555
 39 H s       :     0.816140  s :     0.816140
      pz      :     0.028330  p :     0.066895
      px      :     0.017416
      py      :     0.021149
 40 H s       :     0.817739  s :     0.817739
      pz      :     0.027728  p :     0.066961
      px      :     0.015026
      py      :     0.024208
 41 H s       :     0.811412  s :     0.811412
      pz      :     0.016299  p :     0.059608
      px      :     0.031038
      py      :     0.012272
 42 H s       :     0.811021  s :     0.811021
      pz      :     0.040476  p :     0.081735
      px      :     0.020487
      py      :     0.020773
 43 H s       :     0.815291  s :     0.815291
      pz      :     0.030967  p :     0.064633
      px      :     0.016174
      py      :     0.017492
 44 H s       :     0.811419  s :     0.811419
      pz      :     0.027017  p :     0.064657
      px      :     0.015834
      py      :     0.021807
 45 C s       :     2.809665  s :     2.809665
      pz      :     1.003468  p :     2.992222
      px      :     0.995952
      py      :     0.992802
      dz2     :     0.107778  d :     0.396396
      dxz     :     0.052944
      dyz     :     0.055378
      dx2y2   :     0.072738
      dxy     :     0.107559
      f0      :     0.004932  f :     0.040896
      f+1     :     0.004333
      f-1     :     0.004474
      f+2     :     0.007500
      f-2     :     0.007505
      f+3     :     0.005645
      f-3     :     0.006508
 46 C s       :     2.794096  s :     2.794096
      pz      :     1.000161  p :     3.007283
      px      :     1.005205
      py      :     1.001916
      dz2     :     0.065072  d :     0.400874
      dxz     :     0.106771
      dyz     :     0.077108
      dx2y2   :     0.098069
      dxy     :     0.053855
      f0      :     0.006735  f :     0.041894
      f+1     :     0.006096
      f-1     :     0.004939
      f+2     :     0.006690
      f-2     :     0.006126
      f+3     :     0.005403
      f-3     :     0.005907
 47 C s       :     2.785546  s :     2.785546
      pz      :     1.007047  p :     3.005215
      px      :     0.993962
      py      :     1.004205
      dz2     :     0.083192  d :     0.402767
      dxz     :     0.069068
      dyz     :     0.081547
      dx2y2   :     0.067470
      dxy     :     0.101490
      f0      :     0.005299  f :     0.042820
      f+1     :     0.005815
      f-1     :     0.006715
      f+2     :     0.004856
      f-2     :     0.007017
      f+3     :     0.006255
      f-3     :     0.006864
 48 C s       :     2.793714  s :     2.793714
      pz      :     0.998795  p :     2.999301
      px      :     1.003831
      py      :     0.996675
      dz2     :     0.088915  d :     0.409021
      dxz     :     0.108482
      dyz     :     0.058840
      dx2y2   :     0.082261
      dxy     :     0.070523
      f0      :     0.007028  f :     0.042423
      f+1     :     0.006471
      f-1     :     0.006855
      f+2     :     0.004093
      f-2     :     0.005978
      f+3     :     0.007741
      f-3     :     0.004258
 49 C s       :     2.786588  s :     2.786588
      pz      :     0.996788  p :     3.018934
      px      :     1.012455
      py      :     1.009691
      dz2     :     0.084516  d :     0.397947
      dxz     :     0.059975
      dyz     :     0.110466
      dx2y2   :     0.094610
      dxy     :     0.048379
      f0      :     0.005878  f :     0.041963
      f+1     :     0.006537
      f-1     :     0.007019
      f+2     :     0.004777
      f-2     :     0.007650
      f+3     :     0.006568
      f-3     :     0.003534
 50 H s       :     0.820118  s :     0.820118
      pz      :     0.037834  p :     0.063651
      px      :     0.012687
      py      :     0.013130
 51 H s       :     0.817322  s :     0.817322
      pz      :     0.011931  p :     0.053832
      px      :     0.021412
      py      :     0.020489
 52 H s       :     0.817127  s :     0.817127
      pz      :     0.016186  p :     0.062761
      px      :     0.013315
      py      :     0.033260
 53 H s       :     0.817808  s :     0.817808
      pz      :     0.023781  p :     0.064738
      px      :     0.027373
      py      :     0.013585
 54 H s       :     0.818122  s :     0.818122
      pz      :     0.033937  p :     0.070829
      px      :     0.017153
      py      :     0.019740
 55 H s       :     0.813103  s :     0.813103
      pz      :     0.015014  p :     0.060428
      px      :     0.025210
      py      :     0.020204
 56 H s       :     0.814947  s :     0.814947
      pz      :     0.030294  p :     0.066071
      px      :     0.020075
      py      :     0.015703
 57 H s       :     0.812285  s :     0.812285
      pz      :     0.010774  p :     0.054450
      px      :     0.013871
      py      :     0.029805
 58 H s       :     0.815031  s :     0.815031
      pz      :     0.014178  p :     0.069293
      px      :     0.039489
      py      :     0.015626
 59 H s       :     0.812309  s :     0.812309
      pz      :     0.024376  p :     0.066770
      px      :     0.016666
      py      :     0.025727
 60 C s       :     2.784177  s :     2.784177
      pz      :     1.003690  p :     3.000104
      px      :     1.003295
      py      :     0.993118
      dz2     :     0.093457  d :     0.411138
      dxz     :     0.069260
      dyz     :     0.061185
      dx2y2   :     0.080733
      dxy     :     0.106502
      f0      :     0.004485  f :     0.044886
      f+1     :     0.004639
      f-1     :     0.006420
      f+2     :     0.008788
      f-2     :     0.006177
      f+3     :     0.008530
      f-3     :     0.005848
 61 C s       :     2.781754  s :     2.781754
      pz      :     1.012039  p :     3.005276
      px      :     0.994019
      py      :     0.999218
      dz2     :     0.053820  d :     0.407290
      dxz     :     0.108777
      dyz     :     0.081291
      dx2y2   :     0.072383
      dxy     :     0.091019
      f0      :     0.005504  f :     0.043673
      f+1     :     0.006413
      f-1     :     0.005873
      f+2     :     0.005310
      f-2     :     0.006462
      f+3     :     0.008076
      f-3     :     0.006037
 62 C s       :     2.775663  s :     2.775663
      pz      :     0.998733  p :     3.004266
      px      :     1.001653
      py      :     1.003881
      dz2     :     0.090594  d :     0.428572
      dxz     :     0.076476
      dyz     :     0.056925
      dx2y2   :     0.109064
      dxy     :     0.095513
      f0      :     0.006004  f :     0.047054
      f+1     :     0.005760
      f-1     :     0.002404
      f+2     :     0.007211
      f-2     :     0.009042
      f+3     :     0.008830
      f-3     :     0.007803
 63 C s       :     2.779107  s :     2.779107
      pz      :     1.004469  p :     3.003015
      px      :     0.997479
      py      :     1.001068
      dz2     :     0.068023  d :     0.412360
      dxz     :     0.076703
      dyz     :     0.089790
      dx2y2   :     0.084699
      dxy     :     0.093145
      f0      :     0.004817  f :     0.045593
      f+1     :     0.004576
      f-1     :     0.008578
      f+2     :     0.005567
      f-2     :     0.007190
      f+3     :     0.007079
      f-3     :     0.007787
 64 C s       :     2.777626  s :     2.777626
      pz      :     1.008452  p :     3.003834
      px      :     1.004771
      py      :     0.990611
      dz2     :     0.062563  d :     0.410768
      dxz     :     0.098920
      dyz     :     0.070913
      dx2y2   :     0.106703
      dxy     :     0.071669
      f0      :     0.004793  f :     0.045334
      f+1     :     0.008323
      f-1     :     0.004417
      f+2     :     0.007604
      f-2     :     0.004258
      f+3     :     0.006292
      f-3     :     0.009646
 65 H s       :     0.813305  s :     0.813305
      pz      :     0.034148  p :     0.065161
      px      :     0.014192
      py      :     0.016821
 66 H s       :     0.812156  s :     0.812156
      pz      :     0.013657  p :     0.061849
      px      :     0.018870
      py      :     0.029323
 67 H s       :     0.819704  s :     0.819704
      pz      :     0.027456  p :     0.072182
      px      :     0.027496
      py      :     0.017230
 68 H s       :     0.815308  s :     0.815308
      pz      :     0.019794  p :     0.060152
      px      :     0.016764
      py      :     0.023594
 69 H s       :     0.813583  s :     0.813583
      pz      :     0.034903  p :     0.061683
      px      :     0.013671
      py      :     0.013109
 70 H s       :     0.812941  s :     0.812941
      pz      :     0.017444  p :     0.062766
      px      :     0.013891
      py      :     0.031431
 71 H s       :     0.808533  s :     0.808533
      pz      :     0.033335  p :     0.070819
      px      :     0.016618
      py      :     0.020866
 72 H s       :     0.812476  s :     0.812476
      pz      :     0.016886  p :     0.058024
      px      :     0.026217
      py      :     0.014921
 73 H s       :     0.813339  s :     0.813339
      pz      :     0.017764  p :     0.061179
      px      :     0.013040
      py      :     0.030375
 74 H s       :     0.817797  s :     0.817797
      pz      :     0.032604  p :     0.072413
      px      :     0.023638
      py      :     0.016171
 75 C s       :     2.806197  s :     2.806197
      pz      :     1.002237  p :     2.995654
      px      :     0.981712
      py      :     1.011705
      dz2     :     0.088216  d :     0.385728
      dxz     :     0.073001
      dyz     :     0.074590
      dx2y2   :     0.057821
      dxy     :     0.092100
      f0      :     0.005809  f :     0.039839
      f+1     :     0.007360
      f-1     :     0.005760
      f+2     :     0.005824
      f-2     :     0.004165
      f+3     :     0.007087
      f-3     :     0.003834
 76 C s       :     2.781867  s :     2.781867
      pz      :     0.993234  p :     3.003460
      px      :     1.001090
      py      :     1.009136
      dz2     :     0.088460  d :     0.409016
      dxz     :     0.105888
      dyz     :     0.065134
      dx2y2   :     0.096614
      dxy     :     0.052919
      f0      :     0.007352  f :     0.043929
      f+1     :     0.007126
      f-1     :     0.006027
      f+2     :     0.005323
      f-2     :     0.007725
      f+3     :     0.003547
      f-3     :     0.006829
 77 C s       :     2.765123  s :     2.765123
      pz      :     0.992509  p :     3.003499
      px      :     0.999044
      py      :     1.011945
      dz2     :     0.088548  d :     0.433084
      dxz     :     0.088008
      dyz     :     0.080237
      dx2y2   :     0.089972
      dxy     :     0.086320
      f0      :     0.004844  f :     0.048255
      f+1     :     0.008775
      f-1     :     0.006740
      f+2     :     0.008000
      f-2     :     0.006338
      f+3     :     0.008932
      f-3     :     0.004626
 78 C s       :     2.773770  s :     2.773770
      pz      :     1.000779  p :     3.000719
      px      :     0.999645
      py      :     1.000295
      dz2     :     0.107763  d :     0.441673
      dxz     :     0.084187
      dyz     :     0.099318
      dx2y2   :     0.088857
      dxy     :     0.061548
      f0      :     0.007522  f :     0.047591
      f+1     :     0.009402
      f-1     :     0.006305
      f+2     :     0.008863
      f-2     :     0.006088
      f+3     :     0.003066
      f-3     :     0.006346
 79 C s       :     2.791759  s :     2.791759
      pz      :     1.002465  p :     3.008460
      px      :     0.987721
      py      :     1.018274
      dz2     :     0.091802  d :     0.397163
      dxz     :     0.104120
      dyz     :     0.059581
      dx2y2   :     0.088594
      dxy     :     0.053066
      f0      :     0.007830  f :     0.042225
      f+1     :     0.007090
      f-1     :     0.006646
      f+2     :     0.004470
      f-2     :     0.005496
      f+3     :     0.004111
      f-3     :     0.006581
 80 H s       :     0.815360  s :     0.815360
      pz      :     0.011745  p :     0.058566
      px      :     0.019390
      py      :     0.027431
 81 H s       :     0.818568  s :     0.818568
      pz      :     0.028476  p :     0.063932
      px      :     0.015209
      py      :     0.020247
 82 H s       :     0.815816  s :     0.815816
      pz      :     0.014293  p :     0.064225
      px      :     0.014047
      py      :     0.035885
 83 H s       :     0.815656  s :     0.815656
      pz      :     0.020913  p :     0.066256
      px      :     0.028627
      py      :     0.016716
 84 H s       :     0.817880  s :     0.817880
      pz      :     0.016821  p :     0.069487
      px      :     0.019088
      py      :     0.033578
 85 H s       :     0.812896  s :     0.812896
      pz      :     0.028903  p :     0.061387
      px      :     0.014229
      py      :     0.018255
 86 H s       :     0.807159  s :     0.807159
      pz      :     0.012960  p :     0.063975
      px      :     0.032773
      py      :     0.018242
 87 H s       :     0.813345  s :     0.813345
      pz      :     0.015061  p :     0.056606
      px      :     0.012665
      py      :     0.028880
 88 H s       :     0.817671  s :     0.817671
      pz      :     0.027277  p :     0.062925
      px      :     0.019591
      py      :     0.016057
 89 H s       :     0.812548  s :     0.812548
      pz      :     0.013862  p :     0.064096
      px      :     0.014066
      py      :     0.036168


                      *****************************
                      * 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      6.2405     6.0000    -0.2405     3.9979     3.6626     0.3352
  1 C      6.1214     6.0000    -0.1214     3.9656     3.6500     0.3156
  2 C      6.1676     6.0000    -0.1676     4.0156     3.6862     0.3294
  3 C      6.1656     6.0000    -0.1656     4.0336     3.7177     0.3159
  4 C      6.1811     6.0000    -0.1811     3.9714     3.6495     0.3219
  5 H      0.9075     1.0000     0.0925     0.9821     0.9268     0.0553
  6 H      0.9102     1.0000     0.0898     0.9790     0.9292     0.0498
  7 H      0.9286     1.0000     0.0714     0.9877     0.9341     0.0536
  8 H      0.9080     1.0000     0.0920     0.9946     0.9450     0.0496
  9 H      0.9184     1.0000     0.0816     0.9833     0.9290     0.0543
 10 H      0.8952     1.0000     0.1048     0.9765     0.9247     0.0517
 11 H      0.9092     1.0000     0.0908     0.9795     0.9291     0.0504
 12 H      0.9105     1.0000     0.0895     0.9924     0.9423     0.0502
 13 H      0.9299     1.0000     0.0701     0.9839     0.9296     0.0544
 14 H      0.9035     1.0000     0.0965     0.9842     0.9338     0.0505
 15 C      6.1041     6.0000    -0.1041     3.9919     3.6909     0.3011
 16 C      6.2175     6.0000    -0.2175     4.0113     3.6898     0.3214
 17 C      6.1541     6.0000    -0.1541     4.0010     3.6743     0.3267
 18 C      6.1977     6.0000    -0.1977     3.9778     3.6413     0.3366
 19 C      6.1869     6.0000    -0.1869     4.0187     3.6996     0.3191
 20 H      0.9119     1.0000     0.0881     0.9866     0.9368     0.0498
 21 H      0.9232     1.0000     0.0768     0.9982     0.9513     0.0469
 22 H      0.9153     1.0000     0.0847     0.9820     0.9279     0.0541
 23 H      0.9119     1.0000     0.0881     0.9852     0.9339     0.0512
 24 H      0.9073     1.0000     0.0927     0.9848     0.9330     0.0518
 25 H      0.9103     1.0000     0.0897     0.9855     0.9309     0.0547
 26 H      0.9186     1.0000     0.0814     0.9861     0.9312     0.0549
 27 H      0.9139     1.0000     0.0861     0.9873     0.9334     0.0539
 28 H      0.9102     1.0000     0.0898     0.9847     0.9346     0.0501
 29 H      0.9171     1.0000     0.0829     0.9906     0.9382     0.0524
 30 C      6.1460     6.0000    -0.1460     4.0059     3.6777     0.3282
 31 C      6.1981     6.0000    -0.1981     4.0068     3.6786     0.3282
 32 C      6.1774     6.0000    -0.1774     3.9761     3.6561     0.3201
 33 C      6.1558     6.0000    -0.1558     3.9905     3.6799     0.3106
 34 C      6.1931     6.0000    -0.1931     3.9959     3.6712     0.3248
 35 H      0.9098     1.0000     0.0902     0.9888     0.9374     0.0514
 36 H      0.8996     1.0000     0.1004     0.9873     0.9345     0.0528
 37 H      0.9105     1.0000     0.0895     0.9851     0.9327     0.0524
 38 H      0.9109     1.0000     0.0891     0.9860     0.9326     0.0534
 39 H      0.9199     1.0000     0.0801     0.9868     0.9354     0.0514
 40 H      0.9164     1.0000     0.0836     0.9854     0.9345     0.0509
 41 H      0.9108     1.0000     0.0892     0.9844     0.9315     0.0529
 42 H      0.9206     1.0000     0.0794     0.9906     0.9434     0.0472
 43 H      0.9150     1.0000     0.0850     0.9850     0.9333     0.0517
 44 H      0.9164     1.0000     0.0836     0.9837     0.9308     0.0529
 45 C      6.1741     6.0000    -0.1741     3.9977     3.6621     0.3356
 46 C      6.1837     6.0000    -0.1837     4.0115     3.6856     0.3259
 47 C      6.1642     6.0000    -0.1642     4.0021     3.6804     0.3218
 48 C      6.1745     6.0000    -0.1745     4.0127     3.6832     0.3295
 49 C      6.1935     6.0000    -0.1935     4.0067     3.6793     0.3275
 50 H      0.8972     1.0000     0.1028     0.9824     0.9309     0.0514
 51 H      0.9258     1.0000     0.0742     0.9838     0.9260     0.0577
 52 H      0.9102     1.0000     0.0898     0.9834     0.9310     0.0524
 53 H      0.9154     1.0000     0.0846     0.9876     0.9356     0.0521
 54 H      0.9023     1.0000     0.0977     0.9884     0.9395     0.0489
 55 H      0.9149     1.0000     0.0851     0.9827     0.9292     0.0534
 56 H      0.8903     1.0000     0.1097     0.9789     0.9286     0.0504
 57 H      0.9306     1.0000     0.0694     0.9900     0.9314     0.0587
 58 H      0.9182     1.0000     0.0818     0.9918     0.9409     0.0510
 59 H      0.9074     1.0000     0.0926     0.9831     0.9317     0.0514
 60 C      6.1534     6.0000    -0.1534     3.9822     3.6614     0.3208
 61 C      6.1966     6.0000    -0.1966     3.9888     3.6621     0.3267
 62 C      6.1390     6.0000    -0.1390     3.9816     3.6593     0.3223
 63 C      6.1667     6.0000    -0.1667     4.0137     3.6926     0.3211
 64 C      6.1773     6.0000    -0.1773     4.0139     3.6943     0.3196
 65 H      0.9098     1.0000     0.0902     0.9854     0.9342     0.0511
 66 H      0.9171     1.0000     0.0829     0.9879     0.9349     0.0529
 67 H      0.9066     1.0000     0.0934     0.9881     0.9380     0.0501
 68 H      0.9213     1.0000     0.0787     0.9852     0.9307     0.0545
 69 H      0.9491     1.0000     0.0509     1.0058     0.9498     0.0559
 70 H      0.9119     1.0000     0.0881     0.9837     0.9316     0.0521
 71 H      0.9166     1.0000     0.0834     0.9873     0.9369     0.0504
 72 H      0.9035     1.0000     0.0965     0.9842     0.9310     0.0532
 73 H      0.9201     1.0000     0.0799     0.9842     0.9312     0.0531
 74 H      0.9137     1.0000     0.0863     0.9910     0.9422     0.0488
 75 C      6.1929     6.0000    -0.1929     4.0073     3.6765     0.3307
 76 C      6.1603     6.0000    -0.1603     3.9931     3.6729     0.3202
 77 C      6.1708     6.0000    -0.1708     4.0162     3.6982     0.3180
 78 C      6.1795     6.0000    -0.1795     3.9754     3.6485     0.3269
 79 C      6.1743     6.0000    -0.1743     3.9878     3.6607     0.3271
 80 H      0.9122     1.0000     0.0878     0.9825     0.9279     0.0546
 81 H      0.9024     1.0000     0.0976     0.9867     0.9348     0.0519
 82 H      0.9163     1.0000     0.0837     0.9865     0.9344     0.0522
 83 H      0.9143     1.0000     0.0857     0.9864     0.9351     0.0513
 84 H      0.9121     1.0000     0.0879     0.9819     0.9316     0.0503
 85 H      0.9150     1.0000     0.0850     0.9823     0.9299     0.0525
 86 H      0.9134     1.0000     0.0866     0.9908     0.9372     0.0536
 87 H      0.9214     1.0000     0.0786     0.9823     0.9260     0.0562
 88 H      0.8919     1.0000     0.1081     0.9800     0.9280     0.0520
 89 H      0.9205     1.0000     0.0795     0.9857     0.9320     0.0537

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8899 B(  0-C ,  4-C ) :   0.8945 B(  0-C ,  5-H ) :   0.9429 
B(  0-C ,  6-H ) :   0.9612 B(  1-C ,  2-C ) :   0.9018 B(  1-C ,  7-H ) :   0.9611 
B(  1-C ,  8-H ) :   0.9519 B(  2-C ,  3-C ) :   0.9242 B(  2-C ,  9-H ) :   0.9619 
B(  2-C , 10-H ) :   0.9341 B(  3-C ,  4-C ) :   0.9142 B(  3-C , 11-H ) :   0.9550 
B(  3-C , 12-H ) :   0.9476 B(  4-C , 13-H ) :   0.9536 B(  4-C , 14-H ) :   0.9428 
B( 15-C , 16-C ) :   0.8972 B( 15-C , 19-C ) :   0.9178 B( 15-C , 20-H ) :   0.9497 
B( 15-C , 21-H ) :   0.9653 B( 16-C , 17-C ) :   0.9171 B( 16-C , 22-H ) :   0.9557 
B( 16-C , 23-H ) :   0.9561 B( 17-C , 18-C ) :   0.9014 B( 17-C , 24-H ) :   0.9463 
B( 17-C , 25-H ) :   0.9416 B( 18-C , 19-C ) :   0.8991 B( 18-C , 26-H ) :   0.9479 
B( 18-C , 27-H ) :   0.9437 B( 19-C , 28-H ) :   0.9523 B( 19-C , 29-H ) :   0.9526 
B( 30-C , 31-C ) :   0.9128 B( 30-C , 34-C ) :   0.9081 B( 30-C , 35-H ) :   0.9461 
B( 30-C , 36-H ) :   0.9403 B( 31-C , 32-C ) :   0.8955 B( 31-C , 37-H ) :   0.9524 
B( 31-C , 38-H ) :   0.9466 B( 32-C , 33-C ) :   0.8990 B( 32-C , 39-H ) :   0.9531 
B( 32-C , 40-H ) :   0.9567 B( 33-C , 34-C ) :   0.9030 B( 33-C , 41-H ) :   0.9411 
B( 33-C , 42-H ) :   0.9682 B( 34-C , 43-H ) :   0.9489 B( 34-C , 44-H ) :   0.9492 
B( 45-C , 46-C ) :   0.9160 B( 45-C , 49-C ) :   0.8973 B( 45-C , 50-H ) :   0.9416 
B( 45-C , 51-H ) :   0.9487 B( 46-C , 47-C ) :   0.9061 B( 46-C , 52-H ) :   0.9473 
B( 46-C , 53-H ) :   0.9491 B( 47-C , 48-C ) :   0.9127 B( 47-C , 54-H ) :   0.9505 
B( 47-C , 55-H ) :   0.9514 B( 48-C , 49-C ) :   0.9158 B( 48-C , 56-H ) :   0.9394 
B( 48-C , 57-H ) :   0.9462 B( 49-C , 58-H ) :   0.9486 B( 49-C , 59-H ) :   0.9468 
B( 60-C , 61-C ) :   0.8991 B( 60-C , 64-C ) :   0.9081 B( 60-C , 65-H ) :   0.9492 
B( 60-C , 66-H ) :   0.9482 B( 61-C , 62-C ) :   0.8893 B( 61-C , 67-H ) :   0.9529 
B( 61-C , 68-H ) :   0.9517 B( 62-C , 63-C ) :   0.9125 B( 62-C , 69-H ) :   0.9546 
B( 62-C , 70-H ) :   0.9461 B( 63-C , 64-C ) :   0.9086 B( 63-C , 71-H ) :   0.9551 
B( 63-C , 72-H ) :   0.9419 B( 64-C , 73-H ) :   0.9500 B( 64-C , 74-H ) :   0.9533 
B( 75-C , 76-C ) :   0.9067 B( 75-C , 79-C ) :   0.9066 B( 75-C , 80-H ) :   0.9484 
B( 75-C , 81-H ) :   0.9449 B( 76-C , 77-C ) :   0.9075 B( 76-C , 82-H ) :   0.9509 
B( 76-C , 83-H ) :   0.9512 B( 77-C , 78-C ) :   0.9065 B( 77-C , 84-H ) :   0.9586 
B( 77-C , 85-H ) :   0.9486 B( 78-C , 79-C ) :   0.8862 B( 78-C , 86-H ) :   0.9556 
B( 78-C , 87-H ) :   0.9513 B( 79-C , 88-H ) :   0.9381 B( 79-C , 89-H ) :   0.9577 



                *******************************************
                * 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 :   -0.278488
   1 C :   -0.187596
   2 C :   -0.222263
   3 C :   -0.215784
   4 C :   -0.227850
   5 H :    0.116730
   6 H :    0.118096
   7 H :    0.100428
   8 H :    0.117986
   9 H :    0.110337
  10 H :    0.123421
  11 H :    0.115610
  12 H :    0.113619
  13 H :    0.099784
  14 H :    0.118207
  15 C :   -0.164486
  16 C :   -0.265038
  17 C :   -0.199901
  18 C :   -0.245805
  19 C :   -0.231970
  20 H :    0.110828
  21 H :    0.103913
  22 H :    0.111941
  23 H :    0.113857
  24 H :    0.113847
  25 H :    0.112483
  26 H :    0.107246
  27 H :    0.111085
  28 H :    0.113331
  29 H :    0.108730
  30 C :   -0.195002
  31 C :   -0.238638
  32 C :   -0.229831
  33 C :   -0.204814
  34 C :   -0.243822
  35 H :    0.110898
  36 H :    0.120235
  37 H :    0.112094
  38 H :    0.112226
  39 H :    0.106054
  40 H :    0.109410
  41 H :    0.113705
  42 H :    0.106852
  43 H :    0.109284
  44 H :    0.111234
  45 C :   -0.216441
  46 C :   -0.230358
  47 C :   -0.214154
  48 C :   -0.224413
  49 C :   -0.246127
  50 H :    0.123082
  51 H :    0.098337
  52 H :    0.112707
  53 H :    0.108566
  54 H :    0.120214
  55 H :    0.109501
  56 H :    0.129698
  57 H :    0.100073
  58 H :    0.108469
  59 H :    0.117634
  60 C :   -0.200317
  61 C :   -0.247860
  62 C :   -0.200803
  63 C :   -0.211300
  64 C :   -0.229326
  65 H :    0.113017
  66 H :    0.108253
  67 H :    0.120332
  68 H :    0.105687
  69 H :    0.083305
  70 H :    0.111677
  71 H :    0.108599
  72 H :    0.117979
  73 H :    0.105950
  74 H :    0.111881
  75 C :   -0.234645
  76 C :   -0.211051
  77 C :   -0.222148
  78 C :   -0.229992
  79 C :   -0.228901
  80 H :    0.111079
  81 H :    0.119372
  82 H :    0.108634
  83 H :    0.111052
  84 H :    0.111929
  85 H :    0.109354
  86 H :    0.120227
  87 H :    0.102811
  88 H :    0.129222
  89 H :    0.107013
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257979
   1 C :   -0.275776
   2 C :   -0.252240
   3 C :   -0.261181
   4 C :   -0.261817
   5 H :    0.135469
   6 H :    0.114776
   7 H :    0.134545
   8 H :    0.129714
   9 H :    0.133637
  10 H :    0.131265
  11 H :    0.133581
  12 H :    0.130330
  13 H :    0.138421
  14 H :    0.118245
  15 C :   -0.264472
  16 C :   -0.279108
  17 C :   -0.262939
  18 C :   -0.256880
  19 C :   -0.256383
  20 H :    0.136927
  21 H :    0.121660
  22 H :    0.137599
  23 H :    0.129758
  24 H :    0.131710
  25 H :    0.143592
  26 H :    0.133744
  27 H :    0.128251
  28 H :    0.126617
  29 H :    0.132760
  30 C :   -0.243410
  31 C :   -0.259554
  32 C :   -0.261329
  33 C :   -0.271613
  34 C :   -0.267351
  35 H :    0.131284
  36 H :    0.138117
  37 H :    0.131182
  38 H :    0.132865
  39 H :    0.126631
  40 H :    0.124792
  41 H :    0.140396
  42 H :    0.114642
  43 H :    0.129469
  44 H :    0.134174
  45 C :   -0.258876
  46 C :   -0.263809
  47 C :   -0.256255
  48 C :   -0.264707
  49 C :   -0.265424
  50 H :    0.125612
  51 H :    0.141398
  52 H :    0.130063
  53 H :    0.127216
  54 H :    0.119610
  55 H :    0.136711
  56 H :    0.127739
  57 H :    0.146258
  58 H :    0.124521
  59 H :    0.129917
  60 C :   -0.259530
  61 C :   -0.257887
  62 C :   -0.275746
  63 C :   -0.259641
  64 C :   -0.256812
  65 H :    0.130825
  66 H :    0.136694
  67 H :    0.116310
  68 H :    0.136136
  69 H :    0.134799
  70 H :    0.134401
  71 H :    0.129425
  72 H :    0.140449
  73 H :    0.136004
  74 H :    0.118244
  75 C :   -0.246992
  76 C :   -0.257657
  77 C :   -0.270017
  78 C :   -0.284386
  79 C :   -0.259587
  80 H :    0.136596
  81 H :    0.127240
  82 H :    0.129980
  83 H :    0.127562
  84 H :    0.120970
  85 H :    0.136247
  86 H :    0.138989
  87 H :    0.140924
  88 H :    0.129039
  89 H :    0.133329

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.785223  s :     2.785223
      pz      :     1.053413  p :     3.027178
      px      :     1.000175
      py      :     0.973589
      dz2     :     0.043448  d :     0.402498
      dxz     :     0.089380
      dyz     :     0.076103
      dx2y2   :     0.090345
      dxy     :     0.103222
      f0      :     0.004570  f :     0.043081
      f+1     :     0.004379
      f-1     :     0.003747
      f+2     :     0.005808
      f-2     :     0.006558
      f+3     :     0.007655
      f-3     :     0.010365
  1 C s       :     2.766253  s :     2.766253
      pz      :     1.027847  p :     3.036669
      px      :     1.005585
      py      :     1.003237
      dz2     :     0.057928  d :     0.424960
      dxz     :     0.087947
      dyz     :     0.072878
      dx2y2   :     0.113676
      dxy     :     0.092531
      f0      :     0.004403  f :     0.047894
      f+1     :     0.007150
      f-1     :     0.004479
      f+2     :     0.007644
      f-2     :     0.003687
      f+3     :     0.008408
      f-3     :     0.012124
  2 C s       :     2.792858  s :     2.792858
      pz      :     1.028388  p :     3.013774
      px      :     0.993991
      py      :     0.991395
      dz2     :     0.077072  d :     0.401659
      dxz     :     0.067513
      dyz     :     0.068263
      dx2y2   :     0.096761
      dxy     :     0.092049
      f0      :     0.004641  f :     0.043949
      f+1     :     0.003099
      f-1     :     0.005254
      f+2     :     0.007487
      f-2     :     0.007621
      f+3     :     0.007476
      f-3     :     0.008370
  3 C s       :     2.771176  s :     2.771176
      pz      :     1.023150  p :     3.030107
      px      :     1.003137
      py      :     1.003820
      dz2     :     0.051065  d :     0.412270
      dxz     :     0.072989
      dyz     :     0.096985
      dx2y2   :     0.090898
      dxy     :     0.100333
      f0      :     0.004148  f :     0.047627
      f+1     :     0.007355
      f-1     :     0.005823
      f+2     :     0.004372
      f-2     :     0.006006
      f+3     :     0.011802
      f-3     :     0.008120
  4 C s       :     2.778036  s :     2.778036
      pz      :     1.026787  p :     3.029789
      px      :     1.018559
      py      :     0.984444
      dz2     :     0.066620  d :     0.407945
      dxz     :     0.078691
      dyz     :     0.062376
      dx2y2   :     0.112246
      dxy     :     0.088013
      f0      :     0.007211  f :     0.046047
      f+1     :     0.003323
      f-1     :     0.004686
      f+2     :     0.006329
      f-2     :     0.005441
      f+3     :     0.011244
      f-3     :     0.007814
  5 H s       :     0.805585  s :     0.805585
      pz      :     0.021833  p :     0.058946
      px      :     0.018371
      py      :     0.018743
  6 H s       :     0.808460  s :     0.808460
      pz      :     0.035324  p :     0.076765
      px      :     0.020440
      py      :     0.021001
  7 H s       :     0.800065  s :     0.800065
      pz      :     0.031089  p :     0.065390
      px      :     0.019347
      py      :     0.014955
  8 H s       :     0.799797  s :     0.799797
      pz      :     0.022694  p :     0.070489
      px      :     0.016854
      py      :     0.030941
  9 H s       :     0.803997  s :     0.803997
      pz      :     0.020474  p :     0.062366
      px      :     0.027143
      py      :     0.014749
 10 H s       :     0.806262  s :     0.806262
      pz      :     0.034367  p :     0.062474
      px      :     0.015482
      py      :     0.012624
 11 H s       :     0.798716  s :     0.798716
      pz      :     0.030572  p :     0.067703
      px      :     0.017134
      py      :     0.019998
 12 H s       :     0.800549  s :     0.800549
      pz      :     0.029369  p :     0.069121
      px      :     0.016309
      py      :     0.023443
 13 H s       :     0.796530  s :     0.796530
      pz      :     0.033990  p :     0.065049
      px      :     0.014961
      py      :     0.016098
 14 H s       :     0.810251  s :     0.810251
      pz      :     0.023216  p :     0.071504
      px      :     0.031723
      py      :     0.016565
 15 C s       :     2.743411  s :     2.743411
      pz      :     1.006892  p :     3.036570
      px      :     1.007473
      py      :     1.022204
      dz2     :     0.076647  d :     0.432623
      dxz     :     0.113783
      dyz     :     0.081815
      dx2y2   :     0.088826
      dxy     :     0.071553
      f0      :     0.009998  f :     0.051868
      f+1     :     0.007683
      f-1     :     0.005787
      f+2     :     0.006576
      f-2     :     0.008415
      f+3     :     0.005648
      f-3     :     0.007762
 16 C s       :     2.765190  s :     2.765190
      pz      :     1.000373  p :     3.022037
      px      :     0.983232
      py      :     1.038432
      dz2     :     0.114688  d :     0.443410
      dxz     :     0.098185
      dyz     :     0.084359
      dx2y2   :     0.056533
      dxy     :     0.089645
      f0      :     0.009438  f :     0.048472
      f+1     :     0.009436
      f-1     :     0.006227
      f+2     :     0.008435
      f-2     :     0.005872
      f+3     :     0.004440
      f-3     :     0.004624
 17 C s       :     2.798664  s :     2.798664
      pz      :     1.001551  p :     3.021317
      px      :     1.000888
      py      :     1.018878
      dz2     :     0.089800  d :     0.398087
      dxz     :     0.084041
      dyz     :     0.055002
      dx2y2   :     0.101875
      dxy     :     0.067370
      f0      :     0.003980  f :     0.044871
      f+1     :     0.009167
      f-1     :     0.005726
      f+2     :     0.006722
      f-2     :     0.007297
      f+3     :     0.004724
      f-3     :     0.007256
 18 C s       :     2.809899  s :     2.809899
      pz      :     0.986764  p :     3.016768
      px      :     1.003015
      py      :     1.026989
      dz2     :     0.099224  d :     0.389119
      dxz     :     0.087924
      dyz     :     0.067416
      dx2y2   :     0.045027
      dxy     :     0.089527
      f0      :     0.005784  f :     0.041095
      f+1     :     0.009751
      f-1     :     0.005901
      f+2     :     0.005767
      f-2     :     0.004770
      f+3     :     0.006316
      f-3     :     0.002806
 19 C s       :     2.776764  s :     2.776764
      pz      :     0.986394  p :     3.022938
      px      :     1.006089
      py      :     1.030455
      dz2     :     0.077647  d :     0.410484
      dxz     :     0.100488
      dyz     :     0.075332
      dx2y2   :     0.066698
      dxy     :     0.090318
      f0      :     0.010087  f :     0.046198
      f+1     :     0.007433
      f-1     :     0.004287
      f+2     :     0.006649
      f-2     :     0.005212
      f+3     :     0.006756
      f-3     :     0.005775
 20 H s       :     0.796149  s :     0.796149
      pz      :     0.017115  p :     0.066924
      px      :     0.015303
      py      :     0.034506
 21 H s       :     0.796933  s :     0.796933
      pz      :     0.027490  p :     0.081407
      px      :     0.025861
      py      :     0.028056
 22 H s       :     0.800103  s :     0.800103
      pz      :     0.012766  p :     0.062298
      px      :     0.027703
      py      :     0.021829
 23 H s       :     0.798624  s :     0.798624
      pz      :     0.019934  p :     0.071617
      px      :     0.021247
      py      :     0.030436
 24 H s       :     0.805632  s :     0.805632
      pz      :     0.012903  p :     0.062658
      px      :     0.013507
      py      :     0.036247
 25 H s       :     0.797997  s :     0.797997
      pz      :     0.028226  p :     0.058411
      px      :     0.013199
      py      :     0.016986
 26 H s       :     0.804417  s :     0.804417
      pz      :     0.013574  p :     0.061839
      px      :     0.020711
      py      :     0.027554
 27 H s       :     0.808213  s :     0.808213
      pz      :     0.016421  p :     0.063536
      px      :     0.017996
      py      :     0.029119
 28 H s       :     0.803898  s :     0.803898
      pz      :     0.020705  p :     0.069485
      px      :     0.016342
      py      :     0.032438
 29 H s       :     0.802329  s :     0.802329
      pz      :     0.017328  p :     0.064911
      px      :     0.021833
      py      :     0.025751
 30 C s       :     2.815085  s :     2.815085
      pz      :     1.030276  p :     3.025813
      px      :     0.997642
      py      :     0.997895
      dz2     :     0.054684  d :     0.363316
      dxz     :     0.071630
      dyz     :     0.068141
      dx2y2   :     0.089823
      dxy     :     0.079038
      f0      :     0.004808  f :     0.039196
      f+1     :     0.004581
      f-1     :     0.004656
      f+2     :     0.004953
      f-2     :     0.003423
      f+3     :     0.008627
      f-3     :     0.008147
 31 C s       :     2.803606  s :     2.803606
      pz      :     1.033799  p :     3.026935
      px      :     1.005290
      py      :     0.987846
      dz2     :     0.080498  d :     0.387435
      dxz     :     0.052771
      dyz     :     0.063056
      dx2y2   :     0.088815
      dxy     :     0.102294
      f0      :     0.005879  f :     0.041579
      f+1     :     0.002684
      f-1     :     0.004126
      f+2     :     0.006077
      f-2     :     0.006673
      f+3     :     0.008791
      f-3     :     0.007348
 32 C s       :     2.778638  s :     2.778638
      pz      :     1.032480  p :     3.026891
      px      :     0.996876
      py      :     0.997534
      dz2     :     0.046987  d :     0.410432
      dxz     :     0.069262
      dyz     :     0.107392
      dx2y2   :     0.092902
      dxy     :     0.093889
      f0      :     0.003333  f :     0.045368
      f+1     :     0.007295
      f-1     :     0.005875
      f+2     :     0.004955
      f-2     :     0.006146
      f+3     :     0.009584
      f-3     :     0.008179
 33 C s       :     2.759296  s :     2.759296
      pz      :     1.040558  p :     3.035126
      px      :     0.993636
      py      :     1.000931
      dz2     :     0.092828  d :     0.428485
      dxz     :     0.048365
      dyz     :     0.073872
      dx2y2   :     0.119102
      dxy     :     0.094318
      f0      :     0.007571  f :     0.048706
      f+1     :     0.002548
      f-1     :     0.005250
      f+2     :     0.006862
      f-2     :     0.007047
      f+3     :     0.008924
      f-3     :     0.010505
 34 C s       :     2.786463  s :     2.786463
      pz      :     1.027170  p :     3.027139
      px      :     0.985556
      py      :     1.014413
      dz2     :     0.053081  d :     0.409367
      dxz     :     0.068491
      dyz     :     0.095664
      dx2y2   :     0.098229
      dxy     :     0.093903
      f0      :     0.004251  f :     0.044382
      f+1     :     0.004686
      f-1     :     0.005975
      f+2     :     0.005023
      f-2     :     0.006276
      f+3     :     0.007318
      f-3     :     0.010852
 35 H s       :     0.801842  s :     0.801842
      pz      :     0.034041  p :     0.066874
      px      :     0.018133
      py      :     0.014700
 36 H s       :     0.802401  s :     0.802401
      pz      :     0.025589  p :     0.059482
      px      :     0.015114
      py      :     0.018779
 37 H s       :     0.803194  s :     0.803194
      pz      :     0.035966  p :     0.065624
      px      :     0.014774
      py      :     0.014884
 38 H s       :     0.805580  s :     0.805580
      pz      :     0.017975  p :     0.061555
      px      :     0.025629
      py      :     0.017950
 39 H s       :     0.805128  s :     0.805128
      pz      :     0.028607  p :     0.068240
      px      :     0.017976
      py      :     0.021657
 40 H s       :     0.806932  s :     0.806932
      pz      :     0.028039  p :     0.068276
      px      :     0.015658
      py      :     0.024579
 41 H s       :     0.798616  s :     0.798616
      pz      :     0.016825  p :     0.060988
      px      :     0.031241
      py      :     0.012922
 42 H s       :     0.802151  s :     0.802151
      pz      :     0.040458  p :     0.083207
      px      :     0.021254
      py      :     0.021495
 43 H s       :     0.804727  s :     0.804727
      pz      :     0.031100  p :     0.065804
      px      :     0.016697
      py      :     0.018008
 44 H s       :     0.799875  s :     0.799875
      pz      :     0.027191  p :     0.065952
      px      :     0.016436
      py      :     0.022325
 45 C s       :     2.816030  s :     2.816030
      pz      :     1.013030  p :     3.016126
      px      :     1.004531
      py      :     0.998564
      dz2     :     0.103343  d :     0.386083
      dxz     :     0.051635
      dyz     :     0.054808
      dx2y2   :     0.072080
      dxy     :     0.104216
      f0      :     0.004679  f :     0.040637
      f+1     :     0.004361
      f-1     :     0.004472
      f+2     :     0.007548
      f-2     :     0.007512
      f+3     :     0.005638
      f-3     :     0.006427
 46 C s       :     2.800107  s :     2.800107
      pz      :     1.006686  p :     3.032049
      px      :     1.013569
      py      :     1.011795
      dz2     :     0.065581  d :     0.390055
      dxz     :     0.102040
      dyz     :     0.074081
      dx2y2   :     0.094686
      dxy     :     0.053666
      f0      :     0.006721  f :     0.041598
      f+1     :     0.006085
      f-1     :     0.004933
      f+2     :     0.006490
      f-2     :     0.006125
      f+3     :     0.005370
      f-3     :     0.005875
 47 C s       :     2.791570  s :     2.791570
      pz      :     1.015035  p :     3.029988
      px      :     1.002001
      py      :     1.012952
      dz2     :     0.081016  d :     0.392143
      dxz     :     0.068512
      dyz     :     0.077508
      dx2y2   :     0.067281
      dxy     :     0.097826
      f0      :     0.005338  f :     0.042554
      f+1     :     0.005758
      f-1     :     0.006556
      f+2     :     0.004798
      f-2     :     0.007022
      f+3     :     0.006367
      f-3     :     0.006714
 48 C s       :     2.799819  s :     2.799819
      pz      :     1.004774  p :     3.024014
      px      :     1.008897
      py      :     1.010343
      dz2     :     0.085895  d :     0.398743
      dxz     :     0.105604
      dyz     :     0.058901
      dx2y2   :     0.080371
      dxy     :     0.067971
      f0      :     0.007157  f :     0.042132
      f+1     :     0.006248
      f-1     :     0.006782
      f+2     :     0.004061
      f-2     :     0.006009
      f+3     :     0.007694
      f-3     :     0.004180
 49 C s       :     2.792978  s :     2.792978
      pz      :     1.002339  p :     3.043722
      px      :     1.022198
      py      :     1.019185
      dz2     :     0.082142  d :     0.387061
      dxz     :     0.058989
      dyz     :     0.107757
      dx2y2   :     0.090270
      dxy     :     0.047903
      f0      :     0.005818  f :     0.041663
      f+1     :     0.006410
      f-1     :     0.007085
      f+2     :     0.004732
      f-2     :     0.007652
      f+3     :     0.006413
      f-3     :     0.003553
 50 H s       :     0.809731  s :     0.809731
      pz      :     0.037629  p :     0.064657
      px      :     0.013327
      py      :     0.013701
 51 H s       :     0.803727  s :     0.803727
      pz      :     0.012367  p :     0.054874
      px      :     0.021707
      py      :     0.020800
 52 H s       :     0.806059  s :     0.806059
      pz      :     0.016653  p :     0.063877
      px      :     0.013941
      py      :     0.033284
 53 H s       :     0.806878  s :     0.806878
      pz      :     0.024060  p :     0.065906
      px      :     0.027623
      py      :     0.014223
 54 H s       :     0.808320  s :     0.808320
      pz      :     0.033975  p :     0.072070
      px      :     0.017799
      py      :     0.020297
 55 H s       :     0.801732  s :     0.801732
      pz      :     0.015505  p :     0.061558
      px      :     0.025445
      py      :     0.020608
 56 H s       :     0.805238  s :     0.805238
      pz      :     0.030219  p :     0.067023
      px      :     0.020520
      py      :     0.016284
 57 H s       :     0.798081  s :     0.798081
      pz      :     0.011351  p :     0.055661
      px      :     0.014307
      py      :     0.030003
 58 H s       :     0.804990  s :     0.804990
      pz      :     0.014882  p :     0.070489
      px      :     0.039282
      py      :     0.016325
 59 H s       :     0.802198  s :     0.802198
      pz      :     0.024567  p :     0.067885
      px      :     0.017240
      py      :     0.026079
 60 C s       :     2.789993  s :     2.789993
      pz      :     1.014368  p :     3.024118
      px      :     1.007423
      py      :     1.002327
      dz2     :     0.090406  d :     0.400804
      dxz     :     0.069369
      dyz     :     0.057960
      dx2y2   :     0.079265
      dxy     :     0.103803
      f0      :     0.004396  f :     0.044615
      f+1     :     0.004626
      f-1     :     0.006327
      f+2     :     0.008853
      f-2     :     0.006114
      f+3     :     0.008366
      f-3     :     0.005933
 61 C s       :     2.787919  s :     2.787919
      pz      :     1.021385  p :     3.029158
      px      :     1.000140
      py      :     1.007633
      dz2     :     0.054815  d :     0.397407
      dxz     :     0.105198
      dyz     :     0.076964
      dx2y2   :     0.071830
      dxy     :     0.088600
      f0      :     0.005441  f :     0.043402
      f+1     :     0.006415
      f-1     :     0.005864
      f+2     :     0.005240
      f-2     :     0.006308
      f+3     :     0.008094
      f-3     :     0.006039
 62 C s       :     2.781764  s :     2.781764
      pz      :     1.011148  p :     3.028773
      px      :     1.003571
      py      :     1.014053
      dz2     :     0.086091  d :     0.418418
      dxz     :     0.076520
      dyz     :     0.054840
      dx2y2   :     0.107730
      dxy     :     0.093236
      f0      :     0.005750  f :     0.046792
      f+1     :     0.005798
      f-1     :     0.002405
      f+2     :     0.007132
      f-2     :     0.009061
      f+3     :     0.008987
      f-3     :     0.007659
 63 C s       :     2.785032  s :     2.785032
      pz      :     1.013882  p :     3.027063
      px      :     1.005837
      py      :     1.007345
      dz2     :     0.066662  d :     0.402202
      dxz     :     0.075248
      dyz     :     0.085797
      dx2y2   :     0.084576
      dxy     :     0.089918
      f0      :     0.004805  f :     0.045344
      f+1     :     0.004549
      f-1     :     0.008460
      f+2     :     0.005559
      f-2     :     0.007123
      f+3     :     0.007109
      f-3     :     0.007739
 64 C s       :     2.783386  s :     2.783386
      pz      :     1.018228  p :     3.027793
      px      :     1.009212
      py      :     1.000353
      dz2     :     0.061829  d :     0.400555
      dxz     :     0.096492
      dyz     :     0.067100
      dx2y2   :     0.103200
      dxy     :     0.071932
      f0      :     0.004757  f :     0.045078
      f+1     :     0.008162
      f-1     :     0.004478
      f+2     :     0.007488
      f-2     :     0.004253
      f+3     :     0.006313
      f-3     :     0.009627
 65 H s       :     0.802875  s :     0.802875
      pz      :     0.034169  p :     0.066299
      px      :     0.014820
      py      :     0.017310
 66 H s       :     0.800277  s :     0.800277
      pz      :     0.014195  p :     0.063029
      px      :     0.019372
      py      :     0.029462
 67 H s       :     0.810290  s :     0.810290
      pz      :     0.027765  p :     0.073400
      px      :     0.027722
      py      :     0.017914
 68 H s       :     0.802350  s :     0.802350
      pz      :     0.020227  p :     0.061515
      px      :     0.017343
      py      :     0.023945
 69 H s       :     0.802406  s :     0.802406
      pz      :     0.034808  p :     0.062795
      px      :     0.014218
      py      :     0.013770
 70 H s       :     0.801556  s :     0.801556
      pz      :     0.017953  p :     0.064043
      px      :     0.014505
      py      :     0.031584
 71 H s       :     0.798514  s :     0.798514
      pz      :     0.033383  p :     0.072061
      px      :     0.017354
      py      :     0.021324
 72 H s       :     0.800487  s :     0.800487
      pz      :     0.017200  p :     0.059065
      px      :     0.026441
      py      :     0.015423
 73 H s       :     0.801598  s :     0.801598
      pz      :     0.018223  p :     0.062398
      px      :     0.013635
      py      :     0.030540
 74 H s       :     0.808027  s :     0.808027
      pz      :     0.032726  p :     0.073729
      px      :     0.024097
      py      :     0.016905
 75 C s       :     2.812492  s :     2.812492
      pz      :     1.007809  p :     3.019753
      px      :     0.988620
      py      :     1.023324
      dz2     :     0.085741  d :     0.375171
      dxz     :     0.073087
      dyz     :     0.070884
      dx2y2   :     0.056168
      dxy     :     0.089290
      f0      :     0.005899  f :     0.039576
      f+1     :     0.007319
      f-1     :     0.005568
      f+2     :     0.005784
      f-2     :     0.004185
      f+3     :     0.006989
      f-3     :     0.003832
 76 C s       :     2.787612  s :     2.787612
      pz      :     0.998685  p :     3.027664
      px      :     1.006948
      py      :     1.022030
      dz2     :     0.087391  d :     0.398729
      dxz     :     0.102854
      dyz     :     0.063178
      dx2y2   :     0.092464
      dxy     :     0.052842
      f0      :     0.007326  f :     0.043652
      f+1     :     0.007230
      f-1     :     0.005896
      f+2     :     0.005210
      f-2     :     0.007728
      f+3     :     0.003572
      f-3     :     0.006690
 77 C s       :     2.770841  s :     2.770841
      pz      :     1.001616  p :     3.028128
      px      :     1.004104
      py      :     1.022408
      dz2     :     0.087254  d :     0.423063
      dxz     :     0.085749
      dyz     :     0.076825
      dx2y2   :     0.088672
      dxy     :     0.084562
      f0      :     0.004766  f :     0.047985
      f+1     :     0.008883
      f-1     :     0.006592
      f+2     :     0.008016
      f-2     :     0.006261
      f+3     :     0.008767
      f-3     :     0.004700
 78 C s       :     2.779879  s :     2.779879
      pz      :     1.003469  p :     3.025594
      px      :     1.009054
      py      :     1.013071
      dz2     :     0.105555  d :     0.431650
      dxz     :     0.083545
      dyz     :     0.097460
      dx2y2   :     0.085936
      dxy     :     0.059155
      f0      :     0.007429  f :     0.047264
      f+1     :     0.009320
      f-1     :     0.006375
      f+2     :     0.008827
      f-2     :     0.006074
      f+3     :     0.003080
      f-3     :     0.006159
 79 C s       :     2.797986  s :     2.797986
      pz      :     1.008906  p :     3.032871
      px      :     0.991715
      py      :     1.032251
      dz2     :     0.088723  d :     0.386752
      dxz     :     0.101784
      dyz     :     0.059090
      dx2y2   :     0.084538
      dxy     :     0.052618
      f0      :     0.007946  f :     0.041978
      f+1     :     0.006901
      f-1     :     0.006588
      f+2     :     0.004504
      f-2     :     0.005466
      f+3     :     0.004153
      f-3     :     0.006420
 80 H s       :     0.803855  s :     0.803855
      pz      :     0.012293  p :     0.059549
      px      :     0.019753
      py      :     0.027503
 81 H s       :     0.807820  s :     0.807820
      pz      :     0.028575  p :     0.064940
      px      :     0.015758
      py      :     0.020607
 82 H s       :     0.804579  s :     0.804579
      pz      :     0.014892  p :     0.065441
      px      :     0.014638
      py      :     0.035911
 83 H s       :     0.804928  s :     0.804928
      pz      :     0.021347  p :     0.067510
      px      :     0.028880
      py      :     0.017282
 84 H s       :     0.808186  s :     0.808186
      pz      :     0.017476  p :     0.070844
      px      :     0.019718
      py      :     0.033650
 85 H s       :     0.801027  s :     0.801027
      pz      :     0.029151  p :     0.062727
      px      :     0.014849
      py      :     0.018727
 86 H s       :     0.795751  s :     0.795751
      pz      :     0.013597  p :     0.065259
      px      :     0.032922
      py      :     0.018740
 87 H s       :     0.801243  s :     0.801243
      pz      :     0.015565  p :     0.057834
      px      :     0.013228
      py      :     0.029042
 88 H s       :     0.807067  s :     0.807067
      pz      :     0.027359  p :     0.063894
      px      :     0.019962
      py      :     0.016573
 89 H s       :     0.801356  s :     0.801356
      pz      :     0.014530  p :     0.065315
      px      :     0.014693
      py      :     0.036092


                      *****************************
                      * 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      6.2785     6.0000    -0.2785     3.9688     3.6382     0.3307
  1 C      6.1876     6.0000    -0.1876     3.9612     3.6497     0.3115
  2 C      6.2223     6.0000    -0.2223     3.9958     3.6705     0.3253
  3 C      6.2158     6.0000    -0.2158     4.0105     3.6988     0.3117
  4 C      6.2278     6.0000    -0.2278     3.9573     3.6398     0.3174
  5 H      0.8833     1.0000     0.1167     0.9748     0.9207     0.0541
  6 H      0.8819     1.0000     0.1181     0.9707     0.9222     0.0485
  7 H      0.8996     1.0000     0.1004     0.9806     0.9283     0.0523
  8 H      0.8820     1.0000     0.1180     0.9853     0.9369     0.0484
  9 H      0.8897     1.0000     0.1103     0.9749     0.9219     0.0530
 10 H      0.8766     1.0000     0.1234     0.9723     0.9216     0.0508
 11 H      0.8844     1.0000     0.1156     0.9743     0.9250     0.0493
 12 H      0.8864     1.0000     0.1136     0.9873     0.9383     0.0490
 13 H      0.9002     1.0000     0.0998     0.9752     0.9221     0.0531
 14 H      0.8818     1.0000     0.1182     0.9811     0.9319     0.0493
 15 C      6.1645     6.0000    -0.1645     3.9905     3.6931     0.2974
 16 C      6.2650     6.0000    -0.2650     3.9931     3.6759     0.3172
 17 C      6.1999     6.0000    -0.1999     3.9851     3.6627     0.3224
 18 C      6.2458     6.0000    -0.2458     3.9686     3.6365     0.3321
 19 C      6.2320     6.0000    -0.2320     3.9967     3.6816     0.3150
 20 H      0.8892     1.0000     0.1108     0.9793     0.9304     0.0489
 21 H      0.8961     1.0000     0.1039     0.9879     0.9420     0.0459
 22 H      0.8881     1.0000     0.1119     0.9724     0.9195     0.0529
 23 H      0.8861     1.0000     0.1139     0.9753     0.9252     0.0501
 24 H      0.8862     1.0000     0.1138     0.9780     0.9270     0.0509
 25 H      0.8875     1.0000     0.1125     0.9781     0.9245     0.0537
 26 H      0.8928     1.0000     0.1072     0.9771     0.9234     0.0537
 27 H      0.8889     1.0000     0.1111     0.9815     0.9289     0.0527
 28 H      0.8867     1.0000     0.1133     0.9777     0.9286     0.0491
 29 H      0.8913     1.0000     0.1087     0.9819     0.9306     0.0513
 30 C      6.1950     6.0000    -0.1950     3.9979     3.6736     0.3242
 31 C      6.2386     6.0000    -0.2386     3.9894     3.6654     0.3240
 32 C      6.2298     6.0000    -0.2298     3.9600     3.6438     0.3162
 33 C      6.2048     6.0000    -0.2048     3.9672     3.6607     0.3065
 34 C      6.2438     6.0000    -0.2438     3.9879     3.6673     0.3206
 35 H      0.8891     1.0000     0.1109     0.9816     0.9311     0.0505
 36 H      0.8798     1.0000     0.1202     0.9801     0.9282     0.0519
 37 H      0.8879     1.0000     0.1121     0.9770     0.9256     0.0514
 38 H      0.8878     1.0000     0.1122     0.9779     0.9255     0.0524
 39 H      0.8939     1.0000     0.1061     0.9775     0.9272     0.0503
 40 H      0.8906     1.0000     0.1094     0.9774     0.9276     0.0498
 41 H      0.8863     1.0000     0.1137     0.9764     0.9246     0.0519
 42 H      0.8931     1.0000     0.1069     0.9812     0.9351     0.0461
 43 H      0.8907     1.0000     0.1093     0.9769     0.9262     0.0507
 44 H      0.8888     1.0000     0.1112     0.9755     0.9239     0.0517
 45 C      6.2164     6.0000    -0.2164     3.9811     3.6500     0.3311
 46 C      6.2304     6.0000    -0.2304     3.9975     3.6756     0.3219
 47 C      6.2142     6.0000    -0.2142     3.9889     3.6712     0.3177
 48 C      6.2244     6.0000    -0.2244     3.9987     3.6737     0.3251
 49 C      6.2461     6.0000    -0.2461     4.0038     3.6808     0.3231
 50 H      0.8769     1.0000     0.1231     0.9757     0.9252     0.0505
 51 H      0.9017     1.0000     0.0983     0.9754     0.9187     0.0567
 52 H      0.8873     1.0000     0.1127     0.9759     0.9245     0.0514
 53 H      0.8914     1.0000     0.1086     0.9792     0.9281     0.0511
 54 H      0.8798     1.0000     0.1202     0.9803     0.9324     0.0479
 55 H      0.8905     1.0000     0.1095     0.9740     0.9216     0.0524
 56 H      0.8703     1.0000     0.1297     0.9732     0.9238     0.0494
 57 H      0.8999     1.0000     0.1001     0.9799     0.9225     0.0573
 58 H      0.8915     1.0000     0.1085     0.9832     0.9334     0.0498
 59 H      0.8824     1.0000     0.1176     0.9741     0.9238     0.0503
 60 C      6.2003     6.0000    -0.2003     3.9595     3.6427     0.3168
 61 C      6.2479     6.0000    -0.2479     3.9653     3.6428     0.3225
 62 C      6.2008     6.0000    -0.2008     3.9698     3.6517     0.3181
 63 C      6.2113     6.0000    -0.2113     3.9865     3.6695     0.3169
 64 C      6.2293     6.0000    -0.2293     3.9925     3.6768     0.3157
 65 H      0.8870     1.0000     0.1130     0.9793     0.9291     0.0502
 66 H      0.8917     1.0000     0.1083     0.9808     0.9289     0.0519
 67 H      0.8797     1.0000     0.1203     0.9846     0.9356     0.0490
 68 H      0.8943     1.0000     0.1057     0.9753     0.9220     0.0533
 69 H      0.9167     1.0000     0.0833     1.0022     0.9477     0.0545
 70 H      0.8883     1.0000     0.1117     0.9759     0.9248     0.0511
 71 H      0.8914     1.0000     0.1086     0.9811     0.9318     0.0493
 72 H      0.8820     1.0000     0.1180     0.9783     0.9261     0.0522
 73 H      0.8940     1.0000     0.1060     0.9771     0.9251     0.0520
 74 H      0.8881     1.0000     0.1119     0.9831     0.9353     0.0478
 75 C      6.2346     6.0000    -0.2346     3.9913     3.6648     0.3265
 76 C      6.2111     6.0000    -0.2111     3.9746     3.6583     0.3163
 77 C      6.2221     6.0000    -0.2221     3.9949     3.6811     0.3138
 78 C      6.2300     6.0000    -0.2300     3.9635     3.6412     0.3223
 79 C      6.2289     6.0000    -0.2289     3.9801     3.6571     0.3230
 80 H      0.8889     1.0000     0.1111     0.9749     0.9212     0.0536
 81 H      0.8806     1.0000     0.1194     0.9788     0.9280     0.0509
 82 H      0.8914     1.0000     0.1086     0.9789     0.9277     0.0511
 83 H      0.8889     1.0000     0.1111     0.9775     0.9272     0.0503
 84 H      0.8881     1.0000     0.1119     0.9771     0.9280     0.0491
 85 H      0.8906     1.0000     0.1094     0.9744     0.9230     0.0514
 86 H      0.8798     1.0000     0.1202     0.9804     0.9284     0.0520
 87 H      0.8972     1.0000     0.1028     0.9738     0.9187     0.0550
 88 H      0.8708     1.0000     0.1292     0.9739     0.9228     0.0510
 89 H      0.8930     1.0000     0.1070     0.9747     0.9221     0.0526

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9008 B(  0-C ,  4-C ) :   0.8941 B(  0-C ,  5-H ) :   0.9270 
B(  0-C ,  6-H ) :   0.9479 B(  1-C ,  2-C ) :   0.9128 B(  1-C ,  7-H ) :   0.9479 
B(  1-C ,  8-H ) :   0.9364 B(  2-C ,  3-C ) :   0.9240 B(  2-C ,  9-H ) :   0.9468 
B(  2-C , 10-H ) :   0.9211 B(  3-C ,  4-C ) :   0.9231 B(  3-C , 11-H ) :   0.9453 
B(  3-C , 12-H ) :   0.9367 B(  4-C , 13-H ) :   0.9437 B(  4-C , 14-H ) :   0.9313 
B( 15-C , 16-C ) :   0.9119 B( 15-C , 19-C ) :   0.9277 B( 15-C , 20-H ) :   0.9365 
B( 15-C , 21-H ) :   0.9544 B( 16-C , 17-C ) :   0.9263 B( 16-C , 22-H ) :   0.9396 
B( 16-C , 23-H ) :   0.9408 B( 17-C , 18-C ) :   0.9112 B( 17-C , 24-H ) :   0.9340 
B( 17-C , 25-H ) :   0.9269 B( 18-C , 19-C ) :   0.9056 B( 18-C , 26-H ) :   0.9346 
B( 18-C , 27-H ) :   0.9326 B( 19-C , 28-H ) :   0.9406 B( 19-C , 29-H ) :   0.9391 
B( 30-C , 31-C ) :   0.9215 B( 30-C , 34-C ) :   0.9187 B( 30-C , 35-H ) :   0.9348 
B( 30-C , 36-H ) :   0.9290 B( 31-C , 32-C ) :   0.9042 B( 31-C , 37-H ) :   0.9392 
B( 31-C , 38-H ) :   0.9342 B( 32-C , 33-C ) :   0.9034 B( 32-C , 39-H ) :   0.9405 
B( 32-C , 40-H ) :   0.9458 B( 33-C , 34-C ) :   0.9112 B( 33-C , 41-H ) :   0.9264 
B( 33-C , 42-H ) :   0.9588 B( 34-C , 43-H ) :   0.9382 B( 34-C , 44-H ) :   0.9362 
B( 45-C , 46-C ) :   0.9267 B( 45-C , 49-C ) :   0.9057 B( 45-C , 50-H ) :   0.9306 
B( 45-C , 51-H ) :   0.9311 B( 46-C , 47-C ) :   0.9125 B( 46-C , 52-H ) :   0.9349 
B( 46-C , 53-H ) :   0.9373 B( 47-C , 48-C ) :   0.9227 B( 47-C , 54-H ) :   0.9389 
B( 47-C , 55-H ) :   0.9377 B( 48-C , 49-C ) :   0.9257 B( 48-C , 56-H ) :   0.9288 
B( 48-C , 57-H ) :   0.9293 B( 49-C , 58-H ) :   0.9357 B( 49-C , 59-H ) :   0.9365 
B( 60-C , 61-C ) :   0.9038 B( 60-C , 64-C ) :   0.9148 B( 60-C , 65-H ) :   0.9378 
B( 60-C , 66-H ) :   0.9368 B( 61-C , 62-C ) :   0.8953 B( 61-C , 67-H ) :   0.9434 
B( 61-C , 68-H ) :   0.9361 B( 62-C , 63-C ) :   0.9220 B( 62-C , 69-H ) :   0.9426 
B( 62-C , 70-H ) :   0.9327 B( 63-C , 64-C ) :   0.9101 B( 63-C , 71-H ) :   0.9455 
B( 63-C , 72-H ) :   0.9290 B( 64-C , 73-H ) :   0.9387 B( 64-C , 74-H ) :   0.9436 
B( 75-C , 76-C ) :   0.9166 B( 75-C , 79-C ) :   0.9127 B( 75-C , 80-H ) :   0.9367 
B( 75-C , 81-H ) :   0.9326 B( 76-C , 77-C ) :   0.9097 B( 76-C , 82-H ) :   0.9387 
B( 76-C , 83-H ) :   0.9397 B( 77-C , 78-C ) :   0.9168 B( 77-C , 84-H ) :   0.9468 
B( 77-C , 85-H ) :   0.9351 B( 78-C , 79-C ) :   0.9013 B( 78-C , 86-H ) :   0.9400 
B( 78-C , 87-H ) :   0.9339 B( 79-C , 88-H ) :   0.9256 B( 79-C , 89-H ) :   0.9450 



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

Total time                : 1713.402 sec
Integral trafo            :   17.588 sec (  1.0%)
FC preparation            :   42.645 sec (  2.5%)
I/O of integrals          :    0.571 sec (  0.0%)
K(i,j) Operators          :  100.241 sec (  5.9%)
T(i,j) pair energies      :    8.387 sec (  0.5%)
V-calculation             :    0.138 sec (  0.0%)
V**(-1/2)                 :    0.879 sec (  0.1%)
Gamma(ia|P)               :   92.170 sec (  5.4%)
Gamma-Trafo               :    6.761 sec (  0.4%)
D(virtual)                :    2.752 sec (  0.2%)
D(internal)               :  276.775 sec ( 16.2%)
W(virtual)                :    5.501 sec (  0.3%)
W(internal)               :  558.288 sec ( 32.6%)
L(virtual)                :   77.483 sec (  4.5%)
L(internal)               :    3.392 sec (  0.2%)
G(D)                      :   19.716 sec (  1.2%)
G(Z)                      :   20.661 sec (  1.2%)
Z-Vector Solution         :   50.130 sec (  2.9%)
3-Index Derivative        :  104.559 sec (  6.1%)
2-Index Derivative        :    1.208 sec (  0.1%)
Separable Gradient (RIJ)  :   20.925 sec (  1.2%)
Separable Gradient (COSX) :  157.728 sec (  9.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.261514512 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02737254   0.02010352   0.04250002
  1:   0.01046457   0.00397555  -0.01512426
  2:  -0.01745719   0.00886317  -0.00519736
  3:  -0.02077250  -0.02888027   0.01742967
  4:  -0.00578071  -0.04296705  -0.03904909
  5:  -0.02426897   0.02111864  -0.00130548
  6:   0.00276384  -0.01248746  -0.04234594
  7:   0.00765307  -0.00293157  -0.00337163
  8:  -0.01382598  -0.00952269   0.01803365
  9:   0.00531150  -0.00122269   0.01536280
 10:   0.01149510   0.00456471  -0.01161662
 11:  -0.00427837   0.01356983  -0.00174800
 12:  -0.00240513   0.01623344   0.00773361
 13:   0.01066452   0.00308267   0.00466829
 14:   0.01260042   0.00543590   0.01401719
 15:  -0.02801007   0.02453827   0.03760401
 16:   0.04266527  -0.01274358   0.03247188
 17:  -0.03332942   0.02649364  -0.00153792
 18:  -0.00186675  -0.03035911  -0.00644908
 19:  -0.03303381   0.00873368   0.03832268
 20:   0.01078869   0.01203287   0.00371849
 21:   0.03342394  -0.04105626  -0.05814946
 22:  -0.01341327  -0.00286802  -0.01143662
 23:  -0.00115674   0.02858397   0.00728954
 24:   0.00028787   0.01505769   0.00217212
 25:   0.01571651  -0.02256443  -0.02000985
 26:  -0.00130927   0.02198166  -0.00493700
 27:   0.00678074  -0.01079008  -0.00602469
 28:  -0.00056752  -0.01427475  -0.00794418
 29:   0.00252819  -0.00182678  -0.00473371
 30:   0.02726803  -0.02055786   0.01313757
 31:   0.00588797  -0.00473158  -0.01127631
 32:  -0.00126402   0.00894856   0.01385240
 33:   0.00070106  -0.00640063   0.07856844
 34:  -0.02067734   0.00985084   0.00090000
 35:  -0.01092146   0.00524976   0.00657988
 36:   0.00577497  -0.00879649  -0.02919634
 37:  -0.00877654   0.01167787  -0.00205472
 38:   0.00908436   0.01495878   0.01000767
 39:   0.00404377  -0.00550923   0.00933590
 40:  -0.00026634  -0.00411713  -0.01131545
 41:  -0.01534171  -0.01004895  -0.00077309
 42:   0.01199574   0.00224042  -0.08304604
 43:   0.00615764  -0.00501522   0.00063131
 44:  -0.01352258   0.01258671   0.00417255
 45:   0.02799644   0.02148935   0.03610976
 46:   0.00548131  -0.00511857   0.00124698
 47:   0.01282353  -0.01287210  -0.05061761
 48:  -0.03029346  -0.05635854  -0.01042101
 49:  -0.02918546   0.04166977  -0.00439463
 50:  -0.00110805   0.00370011   0.01032214
 51:  -0.02438094  -0.02395407  -0.01904559
 52:  -0.00130837  -0.00769796  -0.00526711
 53:  -0.00216642   0.00216749   0.00397280
 54:  -0.00442808   0.01431956   0.01956951
 55:   0.01371655   0.00461681   0.00691593
 56:   0.00693030   0.00631547  -0.00639822
 57:   0.01861264   0.02890699   0.00084140
 58:   0.01322577  -0.00452070   0.00901000
 59:  -0.00596150  -0.01260101   0.00813084
 60:   0.01535767   0.00289956   0.02416820
 61:  -0.01864157   0.02163123  -0.04466260
 62:   0.01586607   0.01700891  -0.00260794
 63:  -0.00668564  -0.01269186  -0.02985511
 64:   0.02563439   0.00753178   0.04225691
 65:  -0.00020437  -0.00835371  -0.00359658
 66:   0.00258576   0.01179732  -0.01268517
 67:   0.01346584  -0.01792013   0.02098477
 68:  -0.00673632  -0.01024620   0.00734101
 69:  -0.01350722  -0.00216252  -0.01163924
 70:   0.00364711  -0.00303188   0.00354132
 71:  -0.02133513  -0.00968956   0.01886907
 72:   0.01994954  -0.00123641   0.02198444
 73:  -0.00926856   0.01050871  -0.00591614
 74:  -0.01949410  -0.00538565  -0.02743568
 75:  -0.01006918  -0.01657390  -0.00505960
 76:  -0.00278459  -0.00157178   0.01994561
 77:   0.03538672  -0.01984102  -0.00387817
 78:  -0.03883596  -0.02449590  -0.02090880
 79:   0.01865607  -0.00888197  -0.00527865
 80:  -0.01301385   0.02142693   0.00324083
 81:  -0.00090957  -0.00248878  -0.00796317
 82:   0.00007101  -0.00085390   0.00090837
 83:   0.00643597  -0.00133670  -0.00205486
 84:  -0.01420665   0.01773698  -0.00259982
 85:  -0.00246420   0.00360497   0.00679777
 86:   0.00280972  -0.00472313   0.01609619
 87:   0.00968718   0.02349800   0.01321725
 88:   0.01004709   0.01179504  -0.01355947
 89:  -0.00035285   0.00205008   0.00080034

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.302816
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.261514512254
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (32.633850, 25.885948 37.979109)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24089      -0.83449      -0.53773
Nuclear contribution   :     -0.30527       0.86761       0.67480
                        -----------------------------------------
Total Dipole Moment    :     -0.06438       0.03312       0.13708
                        -----------------------------------------
Magnitude (a.u.)       :      0.15502
Magnitude (Debye)      :      0.39403



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003035     0.001646     0.001362 
Rotational constants in MHz :    90.973768    49.334181    40.818992 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.001783    -0.064846     0.140796 
x,y,z [Debye]:    -0.004532    -0.164825     0.357875 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (32.633850, 25.885948 37.979109)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24009      -0.83319      -0.53710
Nuclear contribution   :     -0.30527       0.86761       0.67480
                        -----------------------------------------
Total Dipole Moment    :     -0.06518       0.03441       0.13770
                        -----------------------------------------
Magnitude (a.u.)       :      0.15618
Magnitude (Debye)      :      0.39699



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003035     0.001646     0.001362 
Rotational constants in MHz :    90.973768    49.334181    40.818992 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.001182    -0.066233     0.141441 
x,y,z [Debye]:    -0.003005    -0.168350     0.359515 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (32.633850, 25.885948 37.979109)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24472      -0.81148      -0.55162
Nuclear contribution   :     -0.30527       0.86761       0.67480
                        -----------------------------------------
Total Dipole Moment    :     -0.06055       0.05613       0.12319
                        -----------------------------------------
Magnitude (a.u.)       :      0.14829
Magnitude (Debye)      :      0.37693



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003035     0.001646     0.001362 
Rotational constants in MHz :    90.973768    49.334181    40.818992 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.017806    -0.076311     0.125899 
x,y,z [Debye]:     0.045259    -0.193966     0.320011 

 

Timings for individual modules:

Sum of individual times         ...     1935.344 sec (=  32.256 min)
GTO integral calculation        ...        5.416 sec (=   0.090 min)   0.3 %
SCF iterations                  ...      212.876 sec (=   3.548 min)  11.0 %
MP2 module                      ...     1717.052 sec (=  28.618 min)  88.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 21 seconds 465 msec
