
                                 *****************
                                 * 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  21.27  13.75  22.08  #1
| 14>   C  20.2  14.89  21.92  #2
| 15>   C  20.24  15.84  23.09  #3
| 16>   C  21.19  15.21  24.12  #4
| 17>   C  21.85  14.02  23.52  #5
| 18>   H  22.12  13.87  21.41  #6
| 19>   H  20.83  12.78  22  #7
| 20>   H  19.13  14.57  21.8  #8
| 21>   H  20.37  15.42  21  #9
| 22>   H  19.21  15.89  23.45  #10
| 23>   H  20.59  16.91  22.76  #11
| 24>   H  20.55  15.03  24.92  #12
| 25>   H  21.91  16.08  24.35  #13
| 26>   H  21.75  13.15  24.16  #14
| 27>   H  22.91  14.27  23.49  #15
| 28>   C  20.44  14.32  17.85  #16
| 29>   C  19.21  13.63  18.42  #17
| 30>   C  18.27  14.83  18.72  #18
| 31>   C  18.99  16.14  18.25  #19
| 32>   C  20.02  15.59  17.22  #20
| 33>   H  21.1  13.68  17.22  #21
| 34>   H  21.06  14.81  18.62  #22
| 35>   H  19.45  13.04  19.34  #23
| 36>   H  18.79  12.99  17.65  #24
| 37>   H  18.13  14.78  19.8  #25
| 38>   H  17.28  14.73  18.34  #26
| 39>   H  19.39  16.63  19.15  #27
| 40>   H  18.3  16.85  17.8  #28
| 41>   H  20.89  16.31  17.1  #29
| 42>   H  19.55  15.35  16.27  #30
| 43>   C  25.62  16.98  15.51  #31
| 44>   C  25.71  17.65  16.82  #32
| 45>   C  24.37  17.73  17.57  #33
| 46>   C  23.31  17.21  16.58  #34
| 47>   C  24.1  16.82  15.26  #35
| 48>   H  26.2  16.01  15.5  #36
| 49>   H  25.92  17.6  14.68  #37
| 50>   H  26.21  18.63  16.71  #38
| 51>   H  26.31  16.96  17.39  #39
| 52>   H  24.14  18.76  17.84  #40
| 53>   H  24.4  17.04  18.49  #41
| 54>   H  22.57  18.02  16.43  #42
| 55>   H  22.78  16.31  16.8  #43
| 56>   H  23.69  17.37  14.41  #44
| 57>   H  23.78  15.8  15.1  #45
| 58>   C  15.92  17.6  16.79  #46
| 59>   C  16.66  18.99  16.92  #47
| 60>   C  16.78  19.31  18.42  #48
| 61>   C  16.27  18.14  19.19  #49
| 62>   C  15.52  17.23  18.21  #50
| 63>   H  16.64  16.85  16.41  #51
| 64>   H  15.04  17.67  16.14  #52
| 65>   H  16.18  19.75  16.4  #53
| 66>   H  17.57  18.93  16.39  #54
| 67>   H  16.29  20.25  18.63  #55
| 68>   H  17.83  19.45  18.71  #56
| 69>   H  15.69  18.44  20.04  #57
| 70>   H  17.08  17.62  19.62  #58
| 71>   H  14.54  17.55  18.31  #59
| 72>   H  15.58  16.16  18.47  #60
| 73>   C  24.09  13.8  19.13  #61
| 74>   C  25.1  13.82  17.99  #62
| 75>   C  26.47  13.89  18.57  #63
| 76>   C  26.28  13.78  20.16  #64
| 77>   C  24.79  13.65  20.49  #65
| 78>   H  23.27  12.99  18.93  #66
| 79>   H  23.56  14.72  19.16  #67
| 80>   H  24.92  14.62  17.34  #68
| 81>   H  25.02  12.89  17.36  #69
| 82>   H  26.96  14.85  18.33  #70
| 83>   H  27.05  13.1  18.27  #71
| 84>   H  26.6  14.76  20.67  #72
| 85>   H  26.94  12.99  20.57  #73
| 86>   H  24.49  14.44  21.17  #74
| 87>   H  24.5  12.66  20.9  #75
| 88>   C  17.84  10.1  16.38  #76
| 89>   C  17.24  10.03  15.01  #77
| 90>   C  17.95  8.99  14.19  #78
| 91>   C  19.36  9.1  14.67  #79
| 92>   C  19.36  9.85  16.09  #80
| 93>   H  17.58  9.28  17.08  #81
| 94>   H  17.57  11.08  16.89  #82
| 95>   H  17.37  10.98  14.63  #83
| 96>   H  16.21  9.82  15.11  #84
| 97>   H  17.82  9.25  13.15  #85
| 98>   H  17.49  8.02  14.31  #86
| 99>   H  19.95  9.67  13.96  #87
|100>   H  19.85  8.11  14.83  #88
|101>   H  19.88  10.81  16.06  #89
|102>   H  19.87  9.32  16.9  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     21.270000   13.750000   22.080000
  C     20.200000   14.890000   21.920000
  C     20.240000   15.840000   23.090000
  C     21.190000   15.210000   24.120000
  C     21.850000   14.020000   23.520000
  H     22.120000   13.870000   21.410000
  H     20.830000   12.780000   22.000000
  H     19.130000   14.570000   21.800000
  H     20.370000   15.420000   21.000000
  H     19.210000   15.890000   23.450000
  H     20.590000   16.910000   22.760000
  H     20.550000   15.030000   24.920000
  H     21.910000   16.080000   24.350000
  H     21.750000   13.150000   24.160000
  H     22.910000   14.270000   23.490000
  C     20.440000   14.320000   17.850000
  C     19.210000   13.630000   18.420000
  C     18.270000   14.830000   18.720000
  C     18.990000   16.140000   18.250000
  C     20.020000   15.590000   17.220000
  H     21.100000   13.680000   17.220000
  H     21.060000   14.810000   18.620000
  H     19.450000   13.040000   19.340000
  H     18.790000   12.990000   17.650000
  H     18.130000   14.780000   19.800000
  H     17.280000   14.730000   18.340000
  H     19.390000   16.630000   19.150000
  H     18.300000   16.850000   17.800000
  H     20.890000   16.310000   17.100000
  H     19.550000   15.350000   16.270000
  C     25.620000   16.980000   15.510000
  C     25.710000   17.650000   16.820000
  C     24.370000   17.730000   17.570000
  C     23.310000   17.210000   16.580000
  C     24.100000   16.820000   15.260000
  H     26.200000   16.010000   15.500000
  H     25.920000   17.600000   14.680000
  H     26.210000   18.630000   16.710000
  H     26.310000   16.960000   17.390000
  H     24.140000   18.760000   17.840000
  H     24.400000   17.040000   18.490000
  H     22.570000   18.020000   16.430000
  H     22.780000   16.310000   16.800000
  H     23.690000   17.370000   14.410000
  H     23.780000   15.800000   15.100000
  C     15.920000   17.600000   16.790000
  C     16.660000   18.990000   16.920000
  C     16.780000   19.310000   18.420000
  C     16.270000   18.140000   19.190000
  C     15.520000   17.230000   18.210000
  H     16.640000   16.850000   16.410000
  H     15.040000   17.670000   16.140000
  H     16.180000   19.750000   16.400000
  H     17.570000   18.930000   16.390000
  H     16.290000   20.250000   18.630000
  H     17.830000   19.450000   18.710000
  H     15.690000   18.440000   20.040000
  H     17.080000   17.620000   19.620000
  H     14.540000   17.550000   18.310000
  H     15.580000   16.160000   18.470000
  C     24.090000   13.800000   19.130000
  C     25.100000   13.820000   17.990000
  C     26.470000   13.890000   18.570000
  C     26.280000   13.780000   20.160000
  C     24.790000   13.650000   20.490000
  H     23.270000   12.990000   18.930000
  H     23.560000   14.720000   19.160000
  H     24.920000   14.620000   17.340000
  H     25.020000   12.890000   17.360000
  H     26.960000   14.850000   18.330000
  H     27.050000   13.100000   18.270000
  H     26.600000   14.760000   20.670000
  H     26.940000   12.990000   20.570000
  H     24.490000   14.440000   21.170000
  H     24.500000   12.660000   20.900000
  C     17.840000   10.100000   16.380000
  C     17.240000   10.030000   15.010000
  C     17.950000    8.990000   14.190000
  C     19.360000    9.100000   14.670000
  C     19.360000    9.850000   16.090000
  H     17.580000    9.280000   17.080000
  H     17.570000   11.080000   16.890000
  H     17.370000   10.980000   14.630000
  H     16.210000    9.820000   15.110000
  H     17.820000    9.250000   13.150000
  H     17.490000    8.020000   14.310000
  H     19.950000    9.670000   13.960000
  H     19.850000    8.110000   14.830000
  H     19.880000   10.810000   16.060000
  H     19.870000    9.320000   16.900000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   40.194475   25.983734   41.725153
   1 C     6.0000    0    12.011   38.172468   28.138022   41.422797
   2 C     6.0000    0    12.011   38.248057   29.933262   43.633776
   3 C     6.0000    0    12.011   40.043297   28.742734   45.580194
   4 C     6.0000    0    12.011   41.290516   26.493960   44.446359
   5 H     1.0000    0     1.008   41.800742   26.210501   40.459037
   6 H     1.0000    0     1.008   39.362995   24.150700   41.573975
   7 H     1.0000    0     1.008   36.150461   27.533310   41.196030
   8 H     1.0000    0     1.008   38.493721   29.139577   39.684249
   9 H     1.0000    0     1.008   36.301639   30.027748   44.314078
  10 H     1.0000    0     1.008   38.909461   31.955269   43.010167
  11 H     1.0000    0     1.008   38.833872   28.402584   47.091975
  12 H     1.0000    0     1.008   41.403900   30.386796   46.014831
  13 H     1.0000    0     1.008   41.101543   24.849899   45.655783
  14 H     1.0000    0     1.008   43.293626   26.966392   44.389667
  15 C     6.0000    0    12.011   38.626002   27.060878   33.731611
  16 C     6.0000    0    12.011   36.301639   25.756967   34.808755
  17 C     6.0000    0    12.011   34.525296   28.024639   35.375673
  18 C     6.0000    0    12.011   35.885899   30.500180   34.487502
  19 C     6.0000    0    12.011   37.832317   29.460830   32.541084
  20 H     1.0000    0     1.008   39.873221   25.851454   32.541084
  21 H     1.0000    0     1.008   39.797632   27.986844   35.186701
  22 H     1.0000    0     1.008   36.755173   24.642029   36.547303
  23 H     1.0000    0     1.008   35.507954   24.547542   33.353666
  24 H     1.0000    0     1.008   34.260735   27.930152   37.416577
  25 H     1.0000    0     1.008   32.654468   27.835666   34.657577
  26 H     1.0000    0     1.008   36.641790   31.426146   36.188255
  27 H     1.0000    0     1.008   34.581988   31.841885   33.637125
  28 H     1.0000    0     1.008   39.476379   30.821433   32.314317
  29 H     1.0000    0     1.008   36.944146   29.007296   30.745844
  30 C     6.0000    0    12.011   48.414784   32.087550   29.309652
  31 C     6.0000    0    12.011   48.584859   33.353666   31.785194
  32 C     6.0000    0    12.011   46.052626   33.504844   33.202488
  33 C     6.0000    0    12.011   44.049516   32.522187   31.331659
  34 C     6.0000    0    12.011   45.542400   31.785194   28.837221
  35 H     1.0000    0     1.008   49.510825   30.254515   29.290755
  36 H     1.0000    0     1.008   48.981701   33.259180   27.741180
  37 H     1.0000    0     1.008   49.529722   35.205598   31.577324
  38 H     1.0000    0     1.008   49.718695   32.049755   32.862337
  39 H     1.0000    0     1.008   45.617989   35.451262   33.712714
  40 H     1.0000    0     1.008   46.109318   32.200933   34.941036
  41 H     1.0000    0     1.008   42.651119   34.052865   31.048200
  42 H     1.0000    0     1.008   43.047961   30.821433   31.747399
  43 H     1.0000    0     1.008   44.767612   32.824543   27.230954
  44 H     1.0000    0     1.008   44.937687   29.857673   28.534865
  45 C     6.0000    0    12.011   30.084440   33.259180   31.728502
  46 C     6.0000    0    12.011   31.482837   35.885899   31.974166
  47 C     6.0000    0    12.011   31.709605   36.490612   34.808755
  48 C     6.0000    0    12.011   30.745844   34.279632   36.263845
  49 C     6.0000    0    12.011   29.328550   32.559981   34.411913
  50 H     1.0000    0     1.008   31.445043   31.841885   31.010406
  51 H     1.0000    0     1.008   28.421481   33.391461   30.500180
  52 H     1.0000    0     1.008   30.575769   37.322091   30.991509
  53 H     1.0000    0     1.008   33.202488   35.772516   30.972611
  54 H     1.0000    0     1.008   30.783639   38.266954   35.205598
  55 H     1.0000    0     1.008   33.693817   36.755173   35.356776
  56 H     1.0000    0     1.008   29.649803   34.846550   37.870112
  57 H     1.0000    0     1.008   32.276522   33.296974   37.076427
  58 H     1.0000    0     1.008   27.476618   33.164694   34.600886
  59 H     1.0000    0     1.008   29.441933   30.537974   34.903242
  60 C     6.0000    0    12.011   45.523503   26.078221   36.150461
  61 C     6.0000    0    12.011   47.432126   26.116015   33.996173
  62 C     6.0000    0    12.011   50.021051   26.248296   35.092214
  63 C     6.0000    0    12.011   49.662003   26.040426   38.096879
  64 C     6.0000    0    12.011   46.846311   25.794762   38.720488
  65 H     1.0000    0     1.008   43.973927   24.547542   35.772516
  66 H     1.0000    0     1.008   44.521948   27.816769   36.207153
  67 H     1.0000    0     1.008   47.091975   27.627796   32.767851
  68 H     1.0000    0     1.008   47.280948   24.358570   32.805646
  69 H     1.0000    0     1.008   50.947017   28.062433   34.638680
  70 H     1.0000    0     1.008   51.117092   24.755412   34.525296
  71 H     1.0000    0     1.008   50.266715   27.892358   39.060639
  72 H     1.0000    0     1.008   50.909222   24.547542   38.871667
  73 H     1.0000    0     1.008   46.279393   27.287645   40.005502
  74 H     1.0000    0     1.008   46.298290   23.923933   39.495276
  75 C     6.0000    0    12.011   33.712714   19.086234   30.953714
  76 C     6.0000    0    12.011   32.578879   18.953953   28.364789
  77 C     6.0000    0    12.011   33.920584   16.988638   26.815214
  78 C     6.0000    0    12.011   36.585098   17.196508   27.722282
  79 C     6.0000    0    12.011   36.585098   18.613802   30.405693
  80 H     1.0000    0     1.008   33.221385   17.536659   32.276522
  81 H     1.0000    0     1.008   33.202488   20.938166   31.917474
  82 H     1.0000    0     1.008   32.824543   20.749193   27.646693
  83 H     1.0000    0     1.008   30.632461   18.557111   28.553762
  84 H     1.0000    0     1.008   33.674920   17.479967   24.849899
  85 H     1.0000    0     1.008   33.051310   15.155604   27.041981
  86 H     1.0000    0     1.008   37.700036   18.273652   26.380577
  87 H     1.0000    0     1.008   37.511064   15.325679   28.024639
  88 H     1.0000    0     1.008   37.567756   20.427940   30.349002
  89 H     1.0000    0     1.008   37.548858   17.612248   31.936372

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.571655178466     0.00000000     0.00000000
 C      2   1   0     1.507647173579   111.09966378     0.00000000
 C      3   2   1     1.536326788154   106.15853157   351.76719430
 C      4   3   2     1.487178536693   109.39417309     7.64645506
 H      1   2   3     1.088944443027   112.88312709   253.27544146
 H      1   2   3     1.068129205668   111.75491740   125.88054461
 H      2   1   3     1.123254200971   116.92133264   237.19466660
 H      2   1   3     1.075267408601   109.69373432   122.38875725
 H      3   2   1     1.092245393673   105.04673643   232.52149433
 H      3   2   1     1.173158130859   111.36657882   114.18413718
 H      4   3   2     1.040192289916   101.89524370   243.85693074
 H      4   3   2     1.152475596271   102.15473666   128.81352731
 H      5   4   3     1.084665847162   111.27493336   231.51460122
 H      5   4   3     1.089495295997   105.02717401   116.25272543
 C      9   2   1     3.337274336940   130.42403487    58.37834069
 C     16   9   2     1.521150880090    77.22419403    44.59856003
 C     17  16   9     1.553576518875   102.19484330    65.00098027
 C     18  17  16     1.566971601530   108.04766546     2.30703236
 C     16   9   2     1.478580400249    96.49423674   152.29691735
 H     16   9   2     1.114495401516   137.32898439   290.71835167
 H     16   9   2     1.103358509280    37.50494905   240.95115239
 H     17  16   9     1.118972743189   111.95180394   304.71171813
 H     17  16   9     1.085771615028   108.32568890   182.23422882
 H     18  17  16     1.090183470797   103.50756538   241.97712842
 H     18  17  16     1.065129100156   114.89568508   130.13856567
 H     19  18  17     1.100045453606   107.10177131   257.87178092
 H     19  18  17     1.087520114757   112.23328760   141.73697119
 H     20  16   9     1.135649593845   111.83741588    81.56810412
 H     20  16   9     1.086738238952   107.79624211   205.44482335
 C     29  20  16     5.034868419333   146.86979400    49.49686858
 C     31  29  20     1.474143819307    80.63070980   225.59112610
 C     32  31  29     1.537693077308   113.82075653   355.66216082
 C     33  32  31     1.540811474516   105.57864908   353.10280657
 C     31  29  20     1.548709139897    27.77259748    76.52101115
 H     31  29  20     1.130221217284   111.75799285   335.11541111
 H     31  29  20     1.078563859955   125.50822897   112.80579492
 H     32  31  29     1.105667219375   110.00138764   227.20511842
 H     32  31  29     1.077497099764   102.30094450   108.47828553
 H     33  32  31     1.089357608869   110.73639080   234.72352644
 H     33  32  31     1.150391237797   109.64138055   110.65444739
 H     34  33  32     1.107339153105   107.45196161   238.96244513
 H     34  33  32     1.067379969833   119.58588711   115.20825540
 H     35  31  29     1.092291169973   116.23135253   147.16633395
 H     35  31  29     1.080925529350   114.32662096   268.98238572
 C     28  19  18     2.692025259911   153.90471910   349.69237907
 C     46  28  19     1.580063289872    78.47285752   168.67553352
 C     47  46  28     1.538440769091   107.44153996   289.81799138
 C     48  47  46     1.490603904463   108.28291321     5.10762299
 C     46  28  19     1.520953648209    79.30714704    60.68104528
 H     46  28  19     1.106932698948    50.57828941   294.83104688
 H     46  28  19     1.096266390984   161.79157963   294.39057598
 H     47  46  28     1.038460398860   112.71485991   166.15571308
 H     47  46  28     1.054798558968   108.21981357    55.46847588
 H     48  47  46     1.080647953776   109.57466632   238.59277728
 H     48  47  46     1.098271369016   111.01062091   122.16753088
 H     49  48  47     1.071867529128   112.03016497   220.27598523
 H     49  48  47     1.054229576515   109.57130073   106.22225292
 H     50  46  28     1.035760590098   105.29657678   170.67463475
 H     50  46  28     1.102769241501   116.22206458   291.62740647
 C      6   1   2     3.014000663570   166.67345073   268.26154995
 C     61   6   1     1.523187447427   177.79866449   144.05369416
 C     62  61   6     1.489362279635   108.60841970    68.55025252
 C     63  62  61     1.605085667496   105.88219922     4.97283666
 C     64  63  62     1.531633115338   109.53630988   359.84918770
 H     61   6   1     1.169829047340    71.77521044   347.72816005
 H     61   6   1     1.062167595062    68.43087806   102.47516683
 H     62  61  67     1.046374693884   111.15504012   346.73347831
 H     62  61  67     1.126143862923   111.14609681   229.21826282
 H     63  62  61     1.104219181141   111.37119264   246.49080868
 H     63  62  61     1.024939022576   111.73553473   121.96134758
 H     64  63  62     1.150173899895   110.35998913   245.53565949
 H     64  63  62     1.108061370142   110.17513627   128.66953177
 H     65  64  63     1.084665847162   110.01829579   236.44985659
 H     65  64  63     1.110090086434   114.16779008   111.92134935
 C     24  17  16     3.296589146375   154.34567403   119.58290102
 C     76  24  17     1.497264171748   120.59515032   179.89422789
 C     77  76  24     1.502697574364   110.01834298   128.77991777
 C     78  77  76     1.493519333655   102.69208201   325.02106889
 C     76  24  17     1.567482057314    86.08064430   281.79281286
 H     76  24  17     1.109053650641   118.20195384    24.53193617
 H     76  24  17     1.137277450757    30.70908473   100.66161307
 H     77  76  24     1.031406806260   104.09572127     8.44624137
 H     77  76  24     1.055935604097   108.27226610   251.49820541
 H     78  77  76     1.079861102179   107.57936723   204.53602608
 H     78  77  76     1.080231456680   111.07848020    89.20702580
 H     79  78  77     1.084942394784   109.98481999   258.97389147
 H     79  78  77     1.116154111223   113.27854135   137.07817312
 H     80  76  24     1.092199615455   109.06111253   338.08984501
 H     80  76  24     1.094120651482   113.09768133    91.99481055

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.969997864260     0.00000000     0.00000000
 C      2   1   0     2.849040264644   111.09966378     0.00000000
 C      3   2   1     2.903236881818   106.15853157   351.76719430
 C      4   3   2     2.810360146595   109.39417309     7.64645506
 H      1   2   3     2.057806772377   112.88312709   253.27544146
 H      1   2   3     2.018471674355   111.75491740   125.88054461
 H      2   1   3     2.122642818613   116.92133264   237.19466660
 H      2   1   3     2.031960922988   109.69373432   122.38875725
 H      3   2   1     2.064044665079   105.04673643   232.52149433
 H      3   2   1     2.216947579106   111.36657882   114.18413718
 H      4   3   2     1.965678554557   101.89524370   243.85693074
 H      4   3   2     2.177863252980   102.15473666   128.81352731
 H      5   4   3     2.049721397954   111.27493336   231.51460122
 H      5   4   3     2.058847733630   105.02717401   116.25272543
 C      9   2   1     6.306534530581   130.42403487    58.37834069
 C     16   9   2     2.874558571744    77.22419403    44.59856003
 C     17  16   9     2.935834148765   102.19484330    65.00098027
 C     18  17  16     2.961147186523   108.04766546     2.30703236
 C     16   9   2     2.794112023454    96.49423674   152.29691735
 H     16   9   2     2.106091086380   137.32898439   290.71835167
 H     16   9   2     2.085045410070    37.50494905   240.95115239
 H     17  16   9     2.114552035950   111.95180394   304.71171813
 H     17  16   9     2.051810996388   108.32568890   182.23422882
 H     18  17  16     2.060148195535   103.50756538   241.97712842
 H     18  17  16     2.012802296566   114.89568508   130.13856567
 H     19  18  17     2.078784642181   107.10177131   257.87178092
 H     19  18  17     2.055115182020   112.23328760   141.73697119
 H     20  16   9     2.146066716466   111.83741588    81.56810412
 H     20  16   9     2.053637650879   107.79624211   205.44482335
 C     29  20  16     9.514522432869   146.86979400    49.49686858
 C     31  29  20     2.785728100502    80.63070980   225.59112610
 C     32  31  29     2.905818794138   113.82075653   355.66216082
 C     33  32  31     2.911711710839   105.57864908   353.10280657
 C     31  29  20     2.926636135506    27.77259748    76.52101115
 H     31  29  20     2.135808571415   111.75799285   335.11541111
 H     31  29  20     2.038190313259   125.50822897   112.80579492
 H     32  31  29     2.089408239873   110.00138764   227.20511842
 H     32  31  29     2.036174428649   102.30094450   108.47828553
 H     33  32  31     2.058587542665   110.73639080   234.72352644
 H     33  32  31     2.173924386299   109.64138055   110.65444739
 H     34  33  32     2.092567736737   107.45196161   238.96244513
 H     34  33  32     2.017055823817   119.58588711   115.20825540
 H     35  31  29     2.064131169749   116.23135253   147.16633395
 H     35  31  29     2.042653221635   114.32662096   268.98238572
 C     28  19  18     5.087190486830   153.90471910   349.69237907
 C     46  28  19     2.985886892120    78.47285752   168.67553352
 C     47  46  28     2.907231726840   107.44153996   289.81799138
 C     48  47  46     2.816833153589   108.28291321     5.10762299
 C     46  28  19     2.874185857503    79.30714704    60.68104528
 H     46  28  19     2.091799649694    50.57828941   294.83104688
 H     46  28  19     2.071643248781   161.79157963   294.39057598
 H     47  46  28     1.962405754768   112.71485991   166.15571308
 H     47  46  28     1.993280402903   108.21981357    55.46847588
 H     48  47  46     2.042128679819   109.57466632   238.59277728
 H     48  47  46     2.075432108167   111.01062091   122.16753088
 H     49  48  47     2.025536081896   112.03016497   220.27598523
 H     49  48  47     1.992205181894   109.57130073   106.22225292
 H     50  46  28     1.957303855594   105.29657678   170.67463475
 H     50  46  28     2.083931855348   116.22206458   291.62740647
 C      6   1   2     5.695635821604   166.67345073   268.26154995
 C     61   6   1     2.878407126264   177.79866449   144.05369416
 C     62  61   6     2.814486822703   108.60841970    68.55025252
 C     63  62  61     3.033172333049   105.88219922     4.97283666
 C     64  63  62     2.894367125633   109.53630988   359.84918770
 H     61   6   1     2.210656522978    71.77521044   347.72816005
 H     61   6   1     2.007205862993    68.43087806   102.47516683
 H     62  61  67     1.977361604906   111.15504012   346.73347831
 H     62  61  67     2.128103488321   111.14609681   229.21826282
 H     63  62  61     2.086671844180   111.37119264   246.49080868
 H     63  62  61     1.936854056638   111.73553473   121.96134758
 H     64  63  62     2.173513677186   110.35998913   245.53565949
 H     64  63  62     2.093932529145   110.17513627   128.66953177
 H     65  64  63     2.049721397954   110.01829579   236.44985659
 H     65  64  63     2.097766247342   114.16779008   111.92134935
 C     24  17  16     6.229650662707   154.34567403   119.58290102
 C     76  24  17     2.829419234736   120.59515032   179.89422789
 C     77  76  24     2.839686877656   110.01834298   128.77991777
 C     78  77  76     2.822342516324   102.69208201   325.02106889
 C     76  24  17     2.962111808158    86.08064430   281.79281286
 H     76  24  17     2.095807667537   118.20195384    24.53193617
 H     76  24  17     2.149142920215    30.70908473   100.66161307
 H     77  76  24     1.949076396494   104.09572127     8.44624137
 H     77  76  24     1.995429106800   108.27226610   251.49820541
 H     78  77  76     2.040641745793   107.57936723   204.53602608
 H     78  77  76     2.041341614371   111.07848020    89.20702580
 H     79  78  77     2.050243997223   109.98481999   258.97389147
 H     79  78  77     2.109225593462   113.27854135   137.07817312
 H     80  76  24     2.063958156784   109.06111253   338.08984501
 H     80  76  24     2.067588388769   113.09768133    91.99481055

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     82302
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    148983
          la=0 lb=0:  28789 shell pairs
          la=1 lb=0:  26027 shell pairs
          la=1 lb=1:   5960 shell pairs
          la=2 lb=0:   9494 shell pairs
          la=2 lb=1:   4239 shell pairs
          la=2 lb=2:    764 shell pairs
          la=3 lb=0:   4322 shell pairs
          la=3 lb=1:   1913 shell pairs
          la=3 lb=2:    640 shell pairs
          la=3 lb=3:    154 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2963.611268658350 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 118.1 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            ....   2963.6112686584 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                        ... 4.841e-05
Time for diagonalization                   ...    0.328 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.229 sec
Total time needed                          ...    0.569 sec

Time for model grid setup =    0.843 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 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                  ...    46777
Total number of batches                      ...      786
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95143
Total number of batches                      ...     1535
Average number of points per batch           ...       61
Average number of grid points per atom       ...     1057
UseSFitting                                  ... on

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

Total number of grid points                  ...   204957
Total number of batches                      ...     3245
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2277
UseSFitting                                  ... on

Time for X-Grid setup             =    4.159 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3905088282   0.000000000000 0.03984883  0.00043861  0.2288843 0.7000
  1  -1170.0403764966  -0.649867668399 0.03225642  0.00035154  0.1629352 0.7000
                               ***Turning on DIIS***
  2  -1170.4233618784  -0.382985381801 0.02382737  0.00023474  0.1208672 0.7000
  3  -1174.8037219692  -4.380360090754 0.06043060  0.00051206  0.0890435 0.0000
  4  -1170.9818862599   3.821835709307 0.00608531  0.00009496  0.0081581 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  -1171.23643483  -0.2545485665  0.000954  0.000954  0.003016  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20686696   0.0295678686  0.000362  0.000443  0.003120  0.000038
  7  -1171.20700156  -0.0001345983  0.000145  0.000284  0.001073  0.000014
  8  -1171.20702243  -0.0000208781  0.000062  0.000049  0.000347  0.000004
  9  -1171.20702373  -0.0000012999  0.000013  0.000014  0.000047  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.677816102 Eh
New exchange energy                            =   -177.677917518 Eh
Exchange energy change after final integration =     -0.000101415 Eh
Total energy after final integration           =  -1171.207125150 Eh
Final COS-X integration done in                =    42.390 sec

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

Total Energy       :        -1171.20712515 Eh          -31870.16612 eV

Components:
Nuclear Repulsion  :         2963.61126866 Eh           80643.96248 eV
Electronic Energy  :        -4134.81839381 Eh         -112514.12860 eV
One Electron Energy:        -7479.93450294 Eh         -203539.36557 eV
Two Electron Energy:         3345.11610913 Eh           91025.23696 eV
Max COSX asymmetry :            0.00000553 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2342.35876930 Eh          -63738.82253 eV
Kinetic Energy     :         1171.15164415 Eh           31868.65641 eV
Virial Ratio       :            2.00004737


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

  Last Energy change         ...   -4.9022e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.6653e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.8516e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2868e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6476e-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     -11.221078      -305.3411 
   1   2.0000     -11.219404      -305.2955 
   2   2.0000     -11.214671      -305.1667 
   3   2.0000     -11.213521      -305.1354 
   4   2.0000     -11.213228      -305.1274 
   5   2.0000     -11.212603      -305.1105 
   6   2.0000     -11.212539      -305.1087 
   7   2.0000     -11.212526      -305.1083 
   8   2.0000     -11.211491      -305.0802 
   9   2.0000     -11.211304      -305.0751 
  10   2.0000     -11.211038      -305.0678 
  11   2.0000     -11.210954      -305.0656 
  12   2.0000     -11.210683      -305.0582 
  13   2.0000     -11.209131      -305.0160 
  14   2.0000     -11.208731      -305.0051 
  15   2.0000     -11.208005      -304.9853 
  16   2.0000     -11.206656      -304.9486 
  17   2.0000     -11.206011      -304.9311 
  18   2.0000     -11.205435      -304.9154 
  19   2.0000     -11.204115      -304.8795 
  20   2.0000     -11.203819      -304.8714 
  21   2.0000     -11.203726      -304.8689 
  22   2.0000     -11.203401      -304.8600 
  23   2.0000     -11.203132      -304.8527 
  24   2.0000     -11.202745      -304.8422 
  25   2.0000     -11.202569      -304.8374 
  26   2.0000     -11.198191      -304.7183 
  27   2.0000     -11.197549      -304.7008 
  28   2.0000     -11.193283      -304.5847 
  29   2.0000     -11.191477      -304.5356 
  30   2.0000      -1.118651       -30.4400 
  31   2.0000      -1.117392       -30.4058 
  32   2.0000      -1.111970       -30.2582 
  33   2.0000      -1.111569       -30.2473 
  34   2.0000      -1.109493       -30.1908 
  35   2.0000      -1.108732       -30.1701 
  36   2.0000      -0.974605       -26.5204 
  37   2.0000      -0.969993       -26.3949 
  38   2.0000      -0.966204       -26.2917 
  39   2.0000      -0.965122       -26.2623 
  40   2.0000      -0.964849       -26.2549 
  41   2.0000      -0.963219       -26.2105 
  42   2.0000      -0.959303       -26.1040 
  43   2.0000      -0.956783       -26.0354 
  44   2.0000      -0.955048       -25.9882 
  45   2.0000      -0.954132       -25.9632 
  46   2.0000      -0.949602       -25.8400 
  47   2.0000      -0.948318       -25.8050 
  48   2.0000      -0.779716       -21.2171 
  49   2.0000      -0.779014       -21.1980 
  50   2.0000      -0.777741       -21.1634 
  51   2.0000      -0.776091       -21.1185 
  52   2.0000      -0.771948       -21.0058 
  53   2.0000      -0.771057       -20.9815 
  54   2.0000      -0.768312       -20.9068 
  55   2.0000      -0.767706       -20.8903 
  56   2.0000      -0.764778       -20.8107 
  57   2.0000      -0.762162       -20.7395 
  58   2.0000      -0.758510       -20.6401 
  59   2.0000      -0.749653       -20.3991 
  60   2.0000      -0.669456       -18.2168 
  61   2.0000      -0.665548       -18.1105 
  62   2.0000      -0.659803       -17.9542 
  63   2.0000      -0.653892       -17.7933 
  64   2.0000      -0.653234       -17.7754 
  65   2.0000      -0.649294       -17.6682 
  66   2.0000      -0.644143       -17.5280 
  67   2.0000      -0.642828       -17.4922 
  68   2.0000      -0.638044       -17.3621 
  69   2.0000      -0.635415       -17.2905 
  70   2.0000      -0.631796       -17.1921 
  71   2.0000      -0.628080       -17.0909 
  72   2.0000      -0.586212       -15.9516 
  73   2.0000      -0.580988       -15.8095 
  74   2.0000      -0.579240       -15.7619 
  75   2.0000      -0.577842       -15.7239 
  76   2.0000      -0.576669       -15.6919 
  77   2.0000      -0.573399       -15.6030 
  78   2.0000      -0.571374       -15.5479 
  79   2.0000      -0.570757       -15.5311 
  80   2.0000      -0.568784       -15.4774 
  81   2.0000      -0.568259       -15.4631 
  82   2.0000      -0.558556       -15.1991 
  83   2.0000      -0.556903       -15.1541 
  84   2.0000      -0.492763       -13.4088 
  85   2.0000      -0.491952       -13.3867 
  86   2.0000      -0.488914       -13.3040 
  87   2.0000      -0.487372       -13.2621 
  88   2.0000      -0.486248       -13.2315 
  89   2.0000      -0.483373       -13.1533 
  90   2.0000      -0.481107       -13.0916 
  91   2.0000      -0.480506       -13.0752 
  92   2.0000      -0.475708       -12.9447 
  93   2.0000      -0.474935       -12.9236 
  94   2.0000      -0.471857       -12.8399 
  95   2.0000      -0.470736       -12.8094 
  96   2.0000      -0.469043       -12.7633 
  97   2.0000      -0.467108       -12.7106 
  98   2.0000      -0.463975       -12.6254 
  99   2.0000      -0.463264       -12.6060 
 100   2.0000      -0.461946       -12.5702 
 101   2.0000      -0.461560       -12.5597 
 102   2.0000      -0.458489       -12.4761 
 103   2.0000      -0.456523       -12.4226 
 104   2.0000      -0.452903       -12.3241 
 105   2.0000      -0.451159       -12.2767 
 106   2.0000      -0.450368       -12.2551 
 107   2.0000      -0.448210       -12.1964 
 108   2.0000      -0.448003       -12.1908 
 109   2.0000      -0.446475       -12.1492 
 110   2.0000      -0.445104       -12.1119 
 111   2.0000      -0.443835       -12.0774 
 112   2.0000      -0.441451       -12.0125 
 113   2.0000      -0.439025       -11.9465 
 114   2.0000      -0.438169       -11.9232 
 115   2.0000      -0.436374       -11.8743 
 116   2.0000      -0.435661       -11.8549 
 117   2.0000      -0.432880       -11.7793 
 118   2.0000      -0.431231       -11.7344 
 119   2.0000      -0.427461       -11.6318 
 120   0.0000       0.110352         3.0028 
 121   0.0000       0.122484         3.3330 
 122   0.0000       0.127096         3.4585 
 123   0.0000       0.133521         3.6333 
 124   0.0000       0.143868         3.9148 
 125   0.0000       0.146486         3.9861 
 126   0.0000       0.151195         4.1142 
 127   0.0000       0.151783         4.1302 
 128   0.0000       0.154221         4.1966 
 129   0.0000       0.155799         4.2395 
 130   0.0000       0.162554         4.4233 
 131   0.0000       0.167048         4.5456 
 132   0.0000       0.168395         4.5823 
 133   0.0000       0.170799         4.6477 
 134   0.0000       0.174451         4.7471 
 135   0.0000       0.177143         4.8203 
 136   0.0000       0.180485         4.9113 
 137   0.0000       0.185623         5.0511 
 138   0.0000       0.186699         5.0803 
 139   0.0000       0.188639         5.1331 
 140   0.0000       0.192184         5.2296 
 141   0.0000       0.194727         5.2988 
 142   0.0000       0.196296         5.3415 
 143   0.0000       0.198031         5.3887 
 144   0.0000       0.198856         5.4111 
 145   0.0000       0.202526         5.5110 
 146   0.0000       0.206296         5.6136 
 147   0.0000       0.208385         5.6704 
 148   0.0000       0.211033         5.7425 
 149   0.0000       0.213127         5.7995 
 150   0.0000       0.213917         5.8210 
 151   0.0000       0.216848         5.9007 
 152   0.0000       0.222191         6.0461 
 153   0.0000       0.223704         6.0873 
 154   0.0000       0.227358         6.1867 
 155   0.0000       0.229126         6.2348 
 156   0.0000       0.232166         6.3175 
 157   0.0000       0.237717         6.4686 
 158   0.0000       0.242042         6.5863 
 159   0.0000       0.243714         6.6318 
 160   0.0000       0.248586         6.7644 
 161   0.0000       0.252990         6.8842 
 162   0.0000       0.256720         6.9857 
 163   0.0000       0.257717         7.0128 
 164   0.0000       0.263035         7.1575 
 165   0.0000       0.264277         7.1913 
 166   0.0000       0.269577         7.3356 
 167   0.0000       0.270133         7.3507 
 168   0.0000       0.274729         7.4758 
 169   0.0000       0.275293         7.4911 
 170   0.0000       0.278394         7.5755 
 171   0.0000       0.279620         7.6088 
 172   0.0000       0.282181         7.6785 
 173   0.0000       0.284105         7.7309 
 174   0.0000       0.286413         7.7937 
 175   0.0000       0.287296         7.8177 
 176   0.0000       0.290129         7.8948 
 177   0.0000       0.292972         7.9722 
 178   0.0000       0.293981         7.9996 
 179   0.0000       0.298603         8.1254 
 180   0.0000       0.299357         8.1459 
 181   0.0000       0.301398         8.2015 
 182   0.0000       0.303443         8.2571 
 183   0.0000       0.308659         8.3990 
 184   0.0000       0.309856         8.4316 
 185   0.0000       0.311195         8.4680 
 186   0.0000       0.315550         8.5865 
 187   0.0000       0.319305         8.6887 
 188   0.0000       0.325831         8.8663 
 189   0.0000       0.328159         8.9297 
 190   0.0000       0.328837         8.9481 
 191   0.0000       0.329884         8.9766 
 192   0.0000       0.330826         9.0022 
 193   0.0000       0.336138         9.1468 
 194   0.0000       0.337835         9.1930 
 195   0.0000       0.340619         9.2687 
 196   0.0000       0.342258         9.3133 
 197   0.0000       0.345315         9.3965 
 198   0.0000       0.347113         9.4454 
 199   0.0000       0.350422         9.5355 
 200   0.0000       0.351915         9.5761 
 201   0.0000       0.356586         9.7032 
 202   0.0000       0.357552         9.7295 
 203   0.0000       0.359601         9.7853 
 204   0.0000       0.361440         9.8353 
 205   0.0000       0.364119         9.9082 
 206   0.0000       0.366529         9.9738 
 207   0.0000       0.369753        10.0615 
 208   0.0000       0.371831        10.1180 
 209   0.0000       0.373736        10.1699 
 210   0.0000       0.380011        10.3406 
 211   0.0000       0.383252        10.4288 
 212   0.0000       0.386235        10.5100 
 213   0.0000       0.388754        10.5785 
 214   0.0000       0.390718        10.6320 
 215   0.0000       0.394672        10.7396 
 216   0.0000       0.399284        10.8651 
 217   0.0000       0.402982        10.9657 
 218   0.0000       0.403826        10.9887 
 219   0.0000       0.405154        11.0248 
 220   0.0000       0.415533        11.3072 
 221   0.0000       0.416685        11.3386 
 222   0.0000       0.421888        11.4801 
 223   0.0000       0.425110        11.5678 
 224   0.0000       0.428054        11.6479 
 225   0.0000       0.430741        11.7211 
 226   0.0000       0.433713        11.8019 
 227   0.0000       0.434652        11.8275 
 228   0.0000       0.438659        11.9365 
 229   0.0000       0.441844        12.0232 
 230   0.0000       0.452832        12.3222 
 231   0.0000       0.455713        12.4006 
 232   0.0000       0.459138        12.4938 
 233   0.0000       0.461153        12.5486 
 234   0.0000       0.465409        12.6644 
 235   0.0000       0.470514        12.8033 
 236   0.0000       0.477530        12.9943 
 237   0.0000       0.480498        13.0750 
 238   0.0000       0.486439        13.2367 
 239   0.0000       0.491991        13.3877 
 240   0.0000       0.492876        13.4118 
 241   0.0000       0.497881        13.5480 
 242   0.0000       0.499019        13.5790 
 243   0.0000       0.501912        13.6577 
 244   0.0000       0.505844        13.7647 
 245   0.0000       0.508046        13.8246 
 246   0.0000       0.511304        13.9133 
 247   0.0000       0.514499        14.0002 
 248   0.0000       0.520189        14.1551 
 249   0.0000       0.522600        14.2207 
 250   0.0000       0.526695        14.3321 
 251   0.0000       0.528333        14.3767 
 252   0.0000       0.531887        14.4734 
 253   0.0000       0.534503        14.5446 
 254   0.0000       0.539462        14.6795 
 255   0.0000       0.541204        14.7269 
 256   0.0000       0.545957        14.8563 
 257   0.0000       0.546541        14.8721 
 258   0.0000       0.550180        14.9712 
 259   0.0000       0.551926        15.0187 
 260   0.0000       0.554801        15.0969 
 261   0.0000       0.556639        15.1469 
 262   0.0000       0.558988        15.2108 
 263   0.0000       0.560199        15.2438 
 264   0.0000       0.563084        15.3223 
 265   0.0000       0.568474        15.4690 
 266   0.0000       0.571400        15.5486 
 267   0.0000       0.572855        15.5882 
 268   0.0000       0.575084        15.6488 
 269   0.0000       0.576621        15.6907 
 270   0.0000       0.578581        15.7440 
 271   0.0000       0.580288        15.7905 
 272   0.0000       0.583547        15.8791 
 273   0.0000       0.586290        15.9538 
 274   0.0000       0.588504        16.0140 
 275   0.0000       0.589789        16.0490 
 276   0.0000       0.593650        16.1540 
 277   0.0000       0.595569        16.2062 
 278   0.0000       0.596987        16.2448 
 279   0.0000       0.598699        16.2914 
 280   0.0000       0.599966        16.3259 
 281   0.0000       0.603339        16.4177 
 282   0.0000       0.604248        16.4424 
 283   0.0000       0.606880        16.5140 
 284   0.0000       0.609017        16.5722 
 285   0.0000       0.609866        16.5953 
 286   0.0000       0.610022        16.5995 
 287   0.0000       0.612376        16.6636 
 288   0.0000       0.613708        16.6998 
 289   0.0000       0.615635        16.7523 
 290   0.0000       0.618297        16.8247 
 291   0.0000       0.618852        16.8398 
 292   0.0000       0.619713        16.8633 
 293   0.0000       0.621897        16.9227 
 294   0.0000       0.622571        16.9410 
 295   0.0000       0.626102        17.0371 
 296   0.0000       0.630502        17.1568 
 297   0.0000       0.632037        17.1986 
 298   0.0000       0.633496        17.2383 
 299   0.0000       0.637133        17.3373 
 300   0.0000       0.637779        17.3549 
 301   0.0000       0.640439        17.4272 
 302   0.0000       0.642695        17.4886 
 303   0.0000       0.645659        17.5693 
 304   0.0000       0.646858        17.6019 
 305   0.0000       0.648359        17.6427 
 306   0.0000       0.649765        17.6810 
 307   0.0000       0.656627        17.8677 
 308   0.0000       0.657739        17.8980 
 309   0.0000       0.660140        17.9633 
 310   0.0000       0.663268        18.0484 
 311   0.0000       0.666888        18.1469 
 312   0.0000       0.668853        18.2004 
 313   0.0000       0.671656        18.2767 
 314   0.0000       0.675159        18.3720 
 315   0.0000       0.679071        18.4784 
 316   0.0000       0.681081        18.5332 
 317   0.0000       0.681615        18.5477 
 318   0.0000       0.686301        18.6752 
 319   0.0000       0.686655        18.6848 
 320   0.0000       0.690760        18.7965 
 321   0.0000       0.694027        18.8854 
 322   0.0000       0.695523        18.9261 
 323   0.0000       0.696880        18.9631 
 324   0.0000       0.699428        19.0324 
 325   0.0000       0.705254        19.1909 
 326   0.0000       0.708410        19.2768 
 327   0.0000       0.709253        19.2998 
 328   0.0000       0.710635        19.3374 
 329   0.0000       0.714404        19.4399 
 330   0.0000       0.716300        19.4915 
 331   0.0000       0.718917        19.5627 
 332   0.0000       0.720767        19.6131 
 333   0.0000       0.723930        19.6991 
 334   0.0000       0.726594        19.7716 
 335   0.0000       0.729482        19.8502 
 336   0.0000       0.731273        19.8989 
 337   0.0000       0.737616        20.0715 
 338   0.0000       0.740240        20.1429 
 339   0.0000       0.742058        20.1924 
 340   0.0000       0.743946        20.2438 
 341   0.0000       0.746017        20.3002 
 342   0.0000       0.754170        20.5220 
 343   0.0000       0.755931        20.5699 
 344   0.0000       0.756702        20.5909 
 345   0.0000       0.759299        20.6616 
 346   0.0000       0.764725        20.8092 
 347   0.0000       0.765548        20.8316 
 348   0.0000       0.768715        20.9178 
 349   0.0000       0.775360        21.0986 
 350   0.0000       0.778365        21.1804 
 351   0.0000       0.783836        21.3293 
 352   0.0000       0.785878        21.3848 
 353   0.0000       0.787483        21.4285 
 354   0.0000       0.795292        21.6410 
 355   0.0000       0.798675        21.7330 
 356   0.0000       0.807000        21.9596 
 357   0.0000       0.817028        22.2325 
 358   0.0000       0.817493        22.2451 
 359   0.0000       0.826449        22.4888 
 360   0.0000       0.830563        22.6008 
 361   0.0000       0.832253        22.6468 
 362   0.0000       0.833477        22.6801 
 363   0.0000       0.842687        22.9307 
 364   0.0000       0.850741        23.1498 
 365   0.0000       0.852215        23.1899 
 366   0.0000       0.854393        23.2492 
 367   0.0000       0.856297        23.3010 
 368   0.0000       0.863686        23.5021 
 369   0.0000       0.865549        23.5528 
 370   0.0000       0.868305        23.6278 
 371   0.0000       0.879993        23.9458 
 372   0.0000       0.882021        24.0010 
 373   0.0000       0.884471        24.0677 
 374   0.0000       0.886700        24.1283 
 375   0.0000       0.891591        24.2614 
 376   0.0000       0.897968        24.4350 
 377   0.0000       0.900477        24.5032 
 378   0.0000       0.909005        24.7353 
 379   0.0000       0.914767        24.8921 
 380   0.0000       0.917572        24.9684 
 381   0.0000       0.926656        25.2156 
 382   0.0000       0.933948        25.4140 
 383   0.0000       0.936238        25.4763 
 384   0.0000       0.942198        25.6385 
 385   0.0000       0.951196        25.8834 
 386   0.0000       0.952801        25.9270 
 387   0.0000       0.963286        26.2123 
 388   0.0000       0.964459        26.2443 
 389   0.0000       0.968842        26.3635 
 390   0.0000       0.975685        26.5497 
 391   0.0000       0.984007        26.7762 
 392   0.0000       0.992225        26.9998 
 393   0.0000       1.007128        27.4053 
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 847   0.0000       3.116084        84.7930 
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 877   0.0000       3.264261        88.8251 
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 964   0.0000       3.615213        98.3750 
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 975   0.0000       3.653344        99.4126 
 976   0.0000       3.655302        99.4658 
 977   0.0000       3.658599        99.5555 
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 990   0.0000       3.704422       100.8025 
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 997   0.0000       3.733193       101.5854 
 998   0.0000       3.737684       101.7076 
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 1023   0.0000       3.844087       104.6029 
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 1029   0.0000       3.862244       105.0970 
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 1046   0.0000       3.955874       107.6448 
 1047   0.0000       3.957116       107.6786 
 1048   0.0000       3.959621       107.7468 
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 1054   0.0000       4.017267       109.3154 
 1055   0.0000       4.018756       109.3559 
 1056   0.0000       4.021223       109.4230 
 1057   0.0000       4.033647       109.7611 
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 1060   0.0000       4.056844       110.3923 
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 1063   0.0000       4.069167       110.7277 
 1064   0.0000       4.070723       110.7700 
 1065   0.0000       4.084492       111.1447 
 1066   0.0000       4.089379       111.2777 
 1067   0.0000       4.099216       111.5453 
 1068   0.0000       4.105790       111.7242 
 1069   0.0000       4.119850       112.1068 
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 1073   0.0000       4.140766       112.6760 
 1074   0.0000       4.145635       112.8085 
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 1076   0.0000       4.154025       113.0368 
 1077   0.0000       4.158365       113.1549 
 1078   0.0000       4.160994       113.2264 
 1079   0.0000       4.164412       113.3194 
 1080   0.0000       4.168774       113.4381 
 1081   0.0000       4.176108       113.6377 
 1082   0.0000       4.180188       113.7487 
 1083   0.0000       4.188737       113.9813 
 1084   0.0000       4.193376       114.1076 
 1085   0.0000       4.202376       114.3525 
 1086   0.0000       4.203745       114.3897 
 1087   0.0000       4.209958       114.5588 
 1088   0.0000       4.213191       114.6467 
 1089   0.0000       4.219632       114.8220 
 1090   0.0000       4.222293       114.8944 
 1091   0.0000       4.227801       115.0443 
 1092   0.0000       4.232085       115.1609 
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 1094   0.0000       4.238726       115.3416 
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 1096   0.0000       4.244585       115.5010 
 1097   0.0000       4.245695       115.5312 
 1098   0.0000       4.259619       115.9101 
 1099   0.0000       4.265766       116.0774 
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 1106   0.0000       4.296632       116.9173 
 1107   0.0000       4.303979       117.1172 
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 1118   0.0000       4.360232       118.6479 
 1119   0.0000       4.362278       118.7036 
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 1123   0.0000       4.377910       119.1290 
 1124   0.0000       4.380558       119.2010 
 1125   0.0000       4.383643       119.2850 
 1126   0.0000       4.384751       119.3151 
 1127   0.0000       4.386487       119.3624 
 1128   0.0000       4.395422       119.6055 
 1129   0.0000       4.402778       119.8057 
 1130   0.0000       4.404574       119.8545 
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 1132   0.0000       4.414837       120.1338 
 1133   0.0000       4.440905       120.8432 
 1134   0.0000       4.444342       120.9367 
 1135   0.0000       4.445840       120.9774 
 1136   0.0000       4.462732       121.4371 
 1137   0.0000       4.464492       121.4850 
 1138   0.0000       4.469269       121.6150 
 1139   0.0000       4.482004       121.9615 
 1140   0.0000       4.494604       122.3044 
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 1142   0.0000       4.514049       122.8335 
 1143   0.0000       4.526006       123.1589 
 1144   0.0000       4.533472       123.3621 
 1145   0.0000       4.541294       123.5749 
 1146   0.0000       4.542978       123.6207 
 1147   0.0000       4.543818       123.6436 
 1148   0.0000       4.552421       123.8777 
 1149   0.0000       4.553383       123.9038 
 1150   0.0000       4.564241       124.1993 
 1151   0.0000       4.574882       124.4889 
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 1153   0.0000       4.587464       124.8312 
 1154   0.0000       4.593620       124.9988 
 1155   0.0000       4.598355       125.1276 
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 1157   0.0000       4.603519       125.2681 
 1158   0.0000       4.605965       125.3347 
 1159   0.0000       4.616721       125.6274 
 1160   0.0000       4.624345       125.8348 
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 1164   0.0000       4.643862       126.3659 
 1165   0.0000       4.648445       126.4906 
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 1167   0.0000       4.651384       126.5706 
 1168   0.0000       4.654081       126.6440 
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 1179   0.0000       4.730051       128.7112 
 1180   0.0000       4.737843       128.9233 
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 1183   0.0000       4.751990       129.3082 
 1184   0.0000       4.768706       129.7631 
 1185   0.0000       4.776251       129.9684 
 1186   0.0000       4.786276       130.2412 
 1187   0.0000       4.789687       130.3340 
 1188   0.0000       4.808988       130.8592 
 1189   0.0000       4.820254       131.1658 
 1190   0.0000       4.826666       131.3403 
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 1193   0.0000       4.843398       131.7956 
 1194   0.0000       4.851447       132.0146 
 1195   0.0000       4.866803       132.4324 
 1196   0.0000       4.877347       132.7194 
 1197   0.0000       4.882327       132.8549 
 1198   0.0000       4.885605       132.9441 
 1199   0.0000       4.898836       133.3041 
 1200   0.0000       4.904547       133.4595 
 1201   0.0000       4.912302       133.6705 
 1202   0.0000       4.927977       134.0971 
 1203   0.0000       4.934542       134.2757 
 1204   0.0000       4.944026       134.5338 
 1205   0.0000       4.956418       134.8710 
 1206   0.0000       4.963453       135.0624 
 1207   0.0000       4.989723       135.7773 
 1208   0.0000       5.015724       136.4848 
 1209   0.0000       5.041773       137.1936 
 1210   0.0000       5.058264       137.6424 
 1211   0.0000       5.061737       137.7369 
 1212   0.0000       5.069052       137.9359 
 1213   0.0000       5.073748       138.0637 
 1214   0.0000       5.078987       138.2063 
 1215   0.0000       5.091983       138.5599 
 1216   0.0000       5.097719       138.7160 
 1217   0.0000       5.101158       138.8096 
 1218   0.0000       5.130563       139.6097 
 1219   0.0000       5.141674       139.9121 
 1220   0.0000       5.161236       140.4444 
 1221   0.0000       5.172192       140.7425 
 1222   0.0000       5.177835       140.8961 
 1223   0.0000       5.187606       141.1619 
 1224   0.0000       5.200315       141.5078 
 1225   0.0000       5.204984       141.6348 
 1226   0.0000       5.207745       141.7099 
 1227   0.0000       5.217504       141.9755 
 1228   0.0000       5.228561       142.2764 
 1229   0.0000       5.231373       142.3529 
 1230   0.0000       5.235567       142.4670 
 1231   0.0000       5.242982       142.6688 
 1232   0.0000       5.248821       142.8277 
 1233   0.0000       5.262237       143.1928 
 1234   0.0000       5.262427       143.1979 
 1235   0.0000       5.275366       143.5500 
 1236   0.0000       5.288000       143.8938 
 1237   0.0000       5.290201       143.9537 
 1238   0.0000       5.311513       144.5336 
 1239   0.0000       5.319158       144.7416 
 1240   0.0000       5.322680       144.8375 
 1241   0.0000       5.326234       144.9342 
 1242   0.0000       5.334785       145.1669 
 1243   0.0000       5.344054       145.4191 
 1244   0.0000       5.371804       146.1742 
 1245   0.0000       5.373118       146.2100 
 1246   0.0000       5.391250       146.7034 
 1247   0.0000       5.398005       146.8872 
 1248   0.0000       5.406779       147.1259 
 1249   0.0000       5.410576       147.2292 
 1250   0.0000       5.420246       147.4924 
 1251   0.0000       5.428160       147.7077 
 1252   0.0000       5.440985       148.0567 
 1253   0.0000       5.444836       148.1615 
 1254   0.0000       5.450648       148.3197 
 1255   0.0000       5.451256       148.3362 
 1256   0.0000       5.457671       148.5108 
 1257   0.0000       5.475410       148.9935 
 1258   0.0000       5.475747       149.0027 
 1259   0.0000       5.496339       149.5630 
 1260   0.0000      23.281257       633.5152 
 1261   0.0000      23.300351       634.0348 
 1262   0.0000      23.364690       635.7855 
 1263   0.0000      23.373513       636.0256 
 1264   0.0000      23.454902       638.2403 
 1265   0.0000      23.520604       640.0282 
 1266   0.0000      23.557158       641.0229 
 1267   0.0000      23.561099       641.1301 
 1268   0.0000      23.576359       641.5454 
 1269   0.0000      23.576789       641.5570 
 1270   0.0000      23.593635       642.0154 
 1271   0.0000      23.617732       642.6712 
 1272   0.0000      23.619478       642.7187 
 1273   0.0000      23.636399       643.1791 
 1274   0.0000      23.646829       643.4629 
 1275   0.0000      23.655237       643.6917 
 1276   0.0000      23.673744       644.1953 
 1277   0.0000      23.681747       644.4131 
 1278   0.0000      23.699932       644.9079 
 1279   0.0000      23.716696       645.3641 
 1280   0.0000      23.728894       645.6960 
 1281   0.0000      23.734590       645.8510 
 1282   0.0000      23.739208       645.9767 
 1283   0.0000      23.745518       646.1484 
 1284   0.0000      23.765627       646.6956 
 1285   0.0000      23.780731       647.1066 
 1286   0.0000      23.787283       647.2849 
 1287   0.0000      23.795754       647.5154 
 1288   0.0000      23.800233       647.6373 
 1289   0.0000      23.848201       648.9425 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.078372
   1 C :   -0.191587
   2 C :   -0.165887
   3 C :   -0.141195
   4 C :   -0.175593
   5 H :    0.037890
   6 H :    0.089256
   7 H :    0.074140
   8 H :    0.063701
   9 H :    0.077409
  10 H :    0.078798
  11 H :    0.079410
  12 H :    0.078928
  13 H :    0.084352
  14 H :    0.083873
  15 C :   -0.169376
  16 C :   -0.100010
  17 C :   -0.180290
  18 C :   -0.219074
  19 C :   -0.077998
  20 H :    0.092990
  21 H :    0.052895
  22 H :    0.094326
  23 H :    0.055125
  24 H :    0.071922
  25 H :    0.092506
  26 H :    0.100170
  27 H :    0.032074
  28 H :    0.060338
  29 H :    0.072683
  30 C :   -0.170152
  31 C :   -0.111479
  32 C :   -0.175921
  33 C :   -0.152346
  34 C :   -0.200301
  35 H :    0.095861
  36 H :    0.083253
  37 H :    0.090806
  38 H :    0.054948
  39 H :    0.090466
  40 H :    0.080553
  41 H :    0.084485
  42 H :    0.065624
  43 H :    0.095135
  44 H :    0.081077
  45 C :   -0.166446
  46 C :   -0.176797
  47 C :   -0.182047
  48 C :   -0.139458
  49 C :   -0.150365
  50 H :    0.080417
  51 H :    0.091855
  52 H :    0.090766
  53 H :    0.084907
  54 H :    0.087082
  55 H :    0.076963
  56 H :    0.085254
  57 H :    0.076537
  58 H :    0.069976
  59 H :    0.083733
  60 C :   -0.229483
  61 C :   -0.070104
  62 C :   -0.147117
  63 C :   -0.177541
  64 C :   -0.161500
  65 H :    0.093801
  66 H :    0.076849
  67 H :    0.035091
  68 H :    0.079071
  69 H :    0.076134
  70 H :    0.082544
  71 H :    0.077799
  72 H :    0.094857
  73 H :    0.082943
  74 H :    0.086959
  75 C :   -0.185054
  76 C :   -0.092238
  77 C :   -0.165766
  78 C :   -0.155159
  79 C :   -0.216637
  80 H :    0.076310
  81 H :    0.091911
  82 H :    0.068701
  83 H :    0.072171
  84 H :    0.081343
  85 H :    0.082553
  86 H :    0.088373
  87 H :    0.083059
  88 H :    0.077692
  89 H :    0.094644
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.211718
   1 C :   -0.255542
   2 C :   -0.251555
   3 C :   -0.255065
   4 C :   -0.243155
   5 H :    0.125723
   6 H :    0.114478
   7 H :    0.124539
   8 H :    0.116213
   9 H :    0.121676
  10 H :    0.126010
  11 H :    0.116845
  12 H :    0.135033
  13 H :    0.120734
  14 H :    0.124571
  15 C :   -0.277373
  16 C :   -0.230428
  17 C :   -0.231779
  18 C :   -0.227806
  19 C :   -0.256747
  20 H :    0.121053
  21 H :    0.139784
  22 H :    0.126733
  23 H :    0.120155
  24 H :    0.118818
  25 H :    0.109993
  26 H :    0.120190
  27 H :    0.122695
  28 H :    0.134133
  29 H :    0.121291
  30 C :   -0.256541
  31 C :   -0.259925
  32 C :   -0.238216
  33 C :   -0.244825
  34 C :   -0.232022
  35 H :    0.128168
  36 H :    0.125657
  37 H :    0.127124
  38 H :    0.128648
  39 H :    0.121444
  40 H :    0.128198
  41 H :    0.119594
  42 H :    0.112981
  43 H :    0.115682
  44 H :    0.116741
  45 C :   -0.232647
  46 C :   -0.226152
  47 C :   -0.244538
  48 C :   -0.250027
  49 C :   -0.243725
  50 H :    0.120817
  51 H :    0.119153
  52 H :    0.108021
  53 H :    0.113441
  54 H :    0.119710
  55 H :    0.127453
  56 H :    0.118022
  57 H :    0.117214
  58 H :    0.119495
  59 H :    0.121442
  60 C :   -0.249408
  61 C :   -0.253927
  62 C :   -0.227524
  63 C :   -0.226363
  64 C :   -0.254752
  65 H :    0.131673
  66 H :    0.113599
  67 H :    0.116595
  68 H :    0.130211
  69 H :    0.121728
  70 H :    0.108485
  71 H :    0.127152
  72 H :    0.117934
  73 H :    0.119704
  74 H :    0.125646
  75 C :   -0.248404
  76 C :   -0.256896
  77 C :   -0.249292
  78 C :   -0.230543
  79 C :   -0.223971
  80 H :    0.122533
  81 H :    0.123150
  82 H :    0.122198
  83 H :    0.119871
  84 H :    0.124812
  85 H :    0.122475
  86 H :    0.122227
  87 H :    0.124760
  88 H :    0.113487
  89 H :    0.112952

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.783780  s :     2.783780
      pz      :     1.005089  p :     3.031607
      px      :     1.011375
      py      :     1.015143
      dz2     :     0.076944  d :     0.359454
      dxz     :     0.094463
      dyz     :     0.048351
      dx2y2   :     0.072372
      dxy     :     0.067324
      f0      :     0.006133  f :     0.036877
      f+1     :     0.003992
      f-1     :     0.007511
      f+2     :     0.005110
      f-2     :     0.004797
      f+3     :     0.006078
      f-3     :     0.003257
  1 C s       :     2.774967  s :     2.774967
      pz      :     1.016715  p :     3.030862
      px      :     0.995935
      py      :     1.018212
      dz2     :     0.097797  d :     0.408468
      dxz     :     0.051020
      dyz     :     0.097777
      dx2y2   :     0.083645
      dxy     :     0.078230
      f0      :     0.005324  f :     0.041245
      f+1     :     0.005953
      f-1     :     0.007366
      f+2     :     0.004568
      f-2     :     0.007699
      f+3     :     0.004086
      f-3     :     0.006250
  2 C s       :     2.781631  s :     2.781631
      pz      :     1.012395  p :     3.009328
      px      :     1.003994
      py      :     0.992939
      dz2     :     0.094344  d :     0.416783
      dxz     :     0.084088
      dyz     :     0.088682
      dx2y2   :     0.099696
      dxy     :     0.049972
      f0      :     0.009775  f :     0.043814
      f+1     :     0.004334
      f-1     :     0.006414
      f+2     :     0.006920
      f-2     :     0.008090
      f+3     :     0.005397
      f-3     :     0.002883
  3 C s       :     2.765041  s :     2.765041
      pz      :     1.013991  p :     3.023916
      px      :     1.003125
      py      :     1.006800
      dz2     :     0.072593  d :     0.421144
      dxz     :     0.095388
      dyz     :     0.077054
      dx2y2   :     0.071534
      dxy     :     0.104575
      f0      :     0.004517  f :     0.044964
      f+1     :     0.007372
      f-1     :     0.007222
      f+2     :     0.008020
      f-2     :     0.005289
      f+3     :     0.005251
      f-3     :     0.007293
  4 C s       :     2.768144  s :     2.768144
      pz      :     0.998305  p :     3.027638
      px      :     1.009898
      py      :     1.019435
      dz2     :     0.088669  d :     0.405123
      dxz     :     0.057217
      dyz     :     0.111724
      dx2y2   :     0.099601
      dxy     :     0.047913
      f0      :     0.006280  f :     0.042249
      f+1     :     0.007671
      f-1     :     0.006102
      f+2     :     0.005723
      f-2     :     0.005843
      f+3     :     0.004765
      f-3     :     0.005865
  5 H s       :     0.813642  s :     0.813642
      pz      :     0.021129  p :     0.060634
      px      :     0.027159
      py      :     0.012346
  6 H s       :     0.822409  s :     0.822409
      pz      :     0.013704  p :     0.063113
      px      :     0.017394
      py      :     0.032015
  7 H s       :     0.821191  s :     0.821191
      pz      :     0.011951  p :     0.054269
      px      :     0.029947
      py      :     0.012371
  8 H s       :     0.821704  s :     0.821704
      pz      :     0.028853  p :     0.062083
      px      :     0.014382
      py      :     0.018847
  9 H s       :     0.820068  s :     0.820068
      pz      :     0.014779  p :     0.058256
      px      :     0.031600
      py      :     0.011877
 10 H s       :     0.827991  s :     0.827991
      pz      :     0.010377  p :     0.045999
      px      :     0.010350
      py      :     0.025273
 11 H s       :     0.815466  s :     0.815466
      pz      :     0.027889  p :     0.067689
      px      :     0.024856
      py      :     0.014945
 12 H s       :     0.816280  s :     0.816280
      pz      :     0.010500  p :     0.048687
      px      :     0.016846
      py      :     0.021341
 13 H s       :     0.819854  s :     0.819854
      pz      :     0.020293  p :     0.059412
      px      :     0.013263
      py      :     0.025855
 14 H s       :     0.816881  s :     0.816881
      pz      :     0.012316  p :     0.058548
      px      :     0.032050
      py      :     0.014182
 15 C s       :     2.760680  s :     2.760680
      pz      :     1.011645  p :     3.020160
      px      :     1.000243
      py      :     1.008271
      dz2     :     0.045722  d :     0.450816
      dxz     :     0.105354
      dyz     :     0.095946
      dx2y2   :     0.081483
      dxy     :     0.122312
      f0      :     0.003522  f :     0.045717
      f+1     :     0.004635
      f-1     :     0.008060
      f+2     :     0.005032
      f-2     :     0.006987
      f+3     :     0.009866
      f-3     :     0.007614
 16 C s       :     2.772744  s :     2.772744
      pz      :     1.009380  p :     3.022631
      px      :     1.012385
      py      :     1.000866
      dz2     :     0.043612  d :     0.394217
      dxz     :     0.069498
      dyz     :     0.111144
      dx2y2   :     0.075992
      dxy     :     0.093971
      f0      :     0.002936  f :     0.040836
      f+1     :     0.006325
      f-1     :     0.005056
      f+2     :     0.003429
      f-2     :     0.006623
      f+3     :     0.008815
      f-3     :     0.007653
 17 C s       :     2.770728  s :     2.770728
      pz      :     1.024293  p :     3.033555
      px      :     1.007165
      py      :     1.002097
      dz2     :     0.086019  d :     0.388615
      dxz     :     0.048115
      dyz     :     0.056814
      dx2y2   :     0.110488
      dxy     :     0.087177
      f0      :     0.006628  f :     0.038881
      f+1     :     0.001748
      f-1     :     0.003239
      f+2     :     0.005644
      f-2     :     0.006496
      f+3     :     0.007178
      f-3     :     0.007948
 18 C s       :     2.778492  s :     2.778492
      pz      :     1.018513  p :     3.029296
      px      :     1.012389
      py      :     0.998394
      dz2     :     0.063945  d :     0.382157
      dxz     :     0.074498
      dyz     :     0.089658
      dx2y2   :     0.050765
      dxy     :     0.103291
      f0      :     0.004473  f :     0.037861
      f+1     :     0.005030
      f-1     :     0.006208
      f+2     :     0.003927
      f-2     :     0.005861
      f+3     :     0.005824
      f-3     :     0.006538
 19 C s       :     2.770376  s :     2.770376
      pz      :     1.003758  p :     3.008882
      px      :     0.993332
      py      :     1.011792
      dz2     :     0.094628  d :     0.433356
      dxz     :     0.089605
      dyz     :     0.071703
      dx2y2   :     0.066187
      dxy     :     0.111233
      f0      :     0.003082  f :     0.044133
      f+1     :     0.006488
      f-1     :     0.008005
      f+2     :     0.008255
      f-2     :     0.006110
      f+3     :     0.004674
      f-3     :     0.007518
 20 H s       :     0.824782  s :     0.824782
      pz      :     0.018415  p :     0.054164
      px      :     0.018371
      py      :     0.017378
 21 H s       :     0.802622  s :     0.802622
      pz      :     0.022509  p :     0.057594
      px      :     0.017172
      py      :     0.017913
 22 H s       :     0.819043  s :     0.819043
      pz      :     0.026111  p :     0.054224
      px      :     0.011994
      py      :     0.016119
 23 H s       :     0.820200  s :     0.820200
      pz      :     0.024186  p :     0.059646
      px      :     0.016106
      py      :     0.019354
 24 H s       :     0.820970  s :     0.820970
      pz      :     0.033957  p :     0.060212
      px      :     0.013315
      py      :     0.012940
 25 H s       :     0.825674  s :     0.825674
      pz      :     0.017926  p :     0.064333
      px      :     0.032872
      py      :     0.013534
 26 H s       :     0.821443  s :     0.821443
      pz      :     0.027452  p :     0.058367
      px      :     0.014811
      py      :     0.016103
 27 H s       :     0.816158  s :     0.816158
      pz      :     0.016775  p :     0.061147
      px      :     0.022734
      py      :     0.021638
 28 H s       :     0.811897  s :     0.811897
      pz      :     0.009497  p :     0.053970
      px      :     0.025211
      py      :     0.019262
 29 H s       :     0.819842  s :     0.819842
      pz      :     0.028155  p :     0.058866
      px      :     0.016564
      py      :     0.014147
 30 C s       :     2.766269  s :     2.766269
      pz      :     1.019980  p :     3.028245
      px      :     0.996137
      py      :     1.012128
      dz2     :     0.101011  d :     0.416732
      dxz     :     0.088044
      dyz     :     0.079155
      dx2y2   :     0.063772
      dxy     :     0.084751
      f0      :     0.007232  f :     0.045295
      f+1     :     0.009677
      f-1     :     0.006111
      f+2     :     0.007694
      f-2     :     0.004303
      f+3     :     0.006429
      f-3     :     0.003850
 31 C s       :     2.759247  s :     2.759247
      pz      :     1.021829  p :     3.025579
      px      :     0.995386
      py      :     1.008365
      dz2     :     0.095271  d :     0.429032
      dxz     :     0.114609
      dyz     :     0.076550
      dx2y2   :     0.055197
      dxy     :     0.087405
      f0      :     0.008566  f :     0.046067
      f+1     :     0.008833
      f-1     :     0.005202
      f+2     :     0.006251
      f-2     :     0.008699
      f+3     :     0.005366
      f-3     :     0.003149
 32 C s       :     2.783433  s :     2.783433
      pz      :     1.000127  p :     3.020851
      px      :     1.007271
      py      :     1.013453
      dz2     :     0.075174  d :     0.393028
      dxz     :     0.088191
      dyz     :     0.075008
      dx2y2   :     0.091085
      dxy     :     0.063571
      f0      :     0.004221  f :     0.040904
      f+1     :     0.009544
      f-1     :     0.004351
      f+2     :     0.006136
      f-2     :     0.005562
      f+3     :     0.004274
      f-3     :     0.006815
 33 C s       :     2.783299  s :     2.783299
      pz      :     1.007792  p :     3.039462
      px      :     1.008799
      py      :     1.022871
      dz2     :     0.093404  d :     0.383072
      dxz     :     0.083163
      dyz     :     0.061457
      dx2y2   :     0.036896
      dxy     :     0.108153
      f0      :     0.006174  f :     0.038992
      f+1     :     0.007038
      f-1     :     0.005331
      f+2     :     0.007672
      f-2     :     0.004467
      f+3     :     0.005634
      f-3     :     0.002675
 34 C s       :     2.784190  s :     2.784190
      pz      :     0.998516  p :     3.023552
      px      :     0.994700
      py      :     1.030335
      dz2     :     0.075742  d :     0.385941
      dxz     :     0.104970
      dyz     :     0.056349
      dx2y2   :     0.077885
      dxy     :     0.070996
      f0      :     0.005619  f :     0.038339
      f+1     :     0.006925
      f-1     :     0.004569
      f+2     :     0.005047
      f-2     :     0.005969
      f+3     :     0.004060
      f-3     :     0.006151
 35 H s       :     0.819910  s :     0.819910
      pz      :     0.009723  p :     0.051922
      px      :     0.015641
      py      :     0.026558
 36 H s       :     0.813827  s :     0.813827
      pz      :     0.025264  p :     0.060516
      px      :     0.015157
      py      :     0.020095
 37 H s       :     0.817466  s :     0.817466
      pz      :     0.011663  p :     0.055410
      px      :     0.015946
      py      :     0.027802
 38 H s       :     0.810843  s :     0.810843
      pz      :     0.019224  p :     0.060509
      px      :     0.019334
      py      :     0.021950
 39 H s       :     0.819728  s :     0.819728
      pz      :     0.013110  p :     0.058828
      px      :     0.013297
      py      :     0.032421
 40 H s       :     0.822140  s :     0.822140
      pz      :     0.022616  p :     0.049663
      px      :     0.009532
      py      :     0.017514
 41 H s       :     0.823821  s :     0.823821
      pz      :     0.012344  p :     0.056585
      px      :     0.020630
      py      :     0.023610
 42 H s       :     0.821643  s :     0.821643
      pz      :     0.015058  p :     0.065376
      px      :     0.019505
      py      :     0.030813
 43 H s       :     0.824762  s :     0.824762
      pz      :     0.025688  p :     0.059556
      px      :     0.015071
      py      :     0.018797
 44 H s       :     0.822019  s :     0.822019
      pz      :     0.014216  p :     0.061240
      px      :     0.014836
      py      :     0.032188
 45 C s       :     2.780505  s :     2.780505
      pz      :     1.013649  p :     3.025216
      px      :     1.014165
      py      :     0.997401
      dz2     :     0.073966  d :     0.387158
      dxz     :     0.100875
      dyz     :     0.077035
      dx2y2   :     0.059336
      dxy     :     0.075946
      f0      :     0.009398  f :     0.039768
      f+1     :     0.004423
      f-1     :     0.006551
      f+2     :     0.005918
      f-2     :     0.004079
      f+3     :     0.003697
      f-3     :     0.005702
 46 C s       :     2.763587  s :     2.763587
      pz      :     1.001653  p :     3.039625
      px      :     1.033696
      py      :     1.004275
      dz2     :     0.074971  d :     0.383904
      dxz     :     0.089597
      dyz     :     0.095787
      dx2y2   :     0.064759
      dxy     :     0.058791
      f0      :     0.008437  f :     0.039035
      f+1     :     0.004643
      f-1     :     0.006485
      f+2     :     0.005755
      f-2     :     0.005309
      f+3     :     0.004527
      f-3     :     0.003879
 47 C s       :     2.759262  s :     2.759262
      pz      :     1.002762  p :     3.024673
      px      :     1.010877
      py      :     1.011034
      dz2     :     0.111477  d :     0.416457
      dxz     :     0.070450
      dyz     :     0.090069
      dx2y2   :     0.078846
      dxy     :     0.065615
      f0      :     0.005618  f :     0.044145
      f+1     :     0.007756
      f-1     :     0.010685
      f+2     :     0.006153
      f-2     :     0.005461
      f+3     :     0.006033
      f-3     :     0.002438
 48 C s       :     2.749607  s :     2.749607
      pz      :     0.996799  p :     3.029816
      px      :     1.019666
      py      :     1.013351
      dz2     :     0.073831  d :     0.425824
      dxz     :     0.098311
      dyz     :     0.096120
      dx2y2   :     0.068845
      dxy     :     0.088716
      f0      :     0.005428  f :     0.044781
      f+1     :     0.005223
      f-1     :     0.009983
      f+2     :     0.006112
      f-2     :     0.005840
      f+3     :     0.003439
      f-3     :     0.008754
 49 C s       :     2.759056  s :     2.759056
      pz      :     1.007320  p :     3.032803
      px      :     1.028500
      py      :     0.996982
      dz2     :     0.114660  d :     0.409066
      dxz     :     0.075028
      dyz     :     0.087729
      dx2y2   :     0.097983
      dxy     :     0.033665
      f0      :     0.006417  f :     0.042800
      f+1     :     0.008267
      f-1     :     0.008907
      f+2     :     0.005484
      f-2     :     0.006624
      f+3     :     0.002388
      f-3     :     0.004713
 50 H s       :     0.822652  s :     0.822652
      pz      :     0.013781  p :     0.056531
      px      :     0.021192
      py      :     0.021558
 51 H s       :     0.822962  s :     0.822962
      pz      :     0.019175  p :     0.057885
      px      :     0.026620
      py      :     0.012091
 52 H s       :     0.823722  s :     0.823722
      pz      :     0.020370  p :     0.068258
      px      :     0.021550
      py      :     0.026338
 53 H s       :     0.821150  s :     0.821150
      pz      :     0.019417  p :     0.065408
      px      :     0.030596
      py      :     0.015396
 54 H s       :     0.820602  s :     0.820602
      pz      :     0.013304  p :     0.059688
      px      :     0.017899
      py      :     0.028485
 55 H s       :     0.815816  s :     0.815816
      pz      :     0.013399  p :     0.056731
      px      :     0.031108
      py      :     0.012224
 56 H s       :     0.821118  s :     0.821118
      pz      :     0.025792  p :     0.060860
      px      :     0.020067
      py      :     0.015001
 57 H s       :     0.818282  s :     0.818282
      pz      :     0.017607  p :     0.064505
      px      :     0.027516
      py      :     0.019382
 58 H s       :     0.812238  s :     0.812238
      pz      :     0.016866  p :     0.068267
      px      :     0.033113
      py      :     0.018288
 59 H s       :     0.821945  s :     0.821945
      pz      :     0.012249  p :     0.056613
      px      :     0.012134
      py      :     0.032230
 60 C s       :     2.775768  s :     2.775768
      pz      :     1.007923  p :     3.022078
      px      :     0.997107
      py      :     1.017049
      dz2     :     0.119968  d :     0.409907
      dxz     :     0.097697
      dyz     :     0.060355
      dx2y2   :     0.033534
      dxy     :     0.098354
      f0      :     0.006925  f :     0.041655
      f+1     :     0.007418
      f-1     :     0.008613
      f+2     :     0.007497
      f-2     :     0.005004
      f+3     :     0.004629
      f-3     :     0.001569
 61 C s       :     2.754815  s :     2.754815
      pz      :     0.997353  p :     3.028497
      px      :     1.021766
      py      :     1.009378
      dz2     :     0.059195  d :     0.425206
      dxz     :     0.104769
      dyz     :     0.108717
      dx2y2   :     0.087609
      dxy     :     0.064917
      f0      :     0.007226  f :     0.045408
      f+1     :     0.011556
      f-1     :     0.001917
      f+2     :     0.006910
      f-2     :     0.005411
      f+3     :     0.003379
      f-3     :     0.009009
 62 C s       :     2.766918  s :     2.766918
      pz      :     0.983093  p :     3.028207
      px      :     1.022143
      py      :     1.022971
      dz2     :     0.102669  d :     0.391165
      dxz     :     0.085123
      dyz     :     0.055238
      dx2y2   :     0.047621
      dxy     :     0.100514
      f0      :     0.005818  f :     0.041234
      f+1     :     0.009628
      f-1     :     0.005558
      f+2     :     0.004948
      f-2     :     0.005477
      f+3     :     0.006199
      f-3     :     0.003606
 63 C s       :     2.798624  s :     2.798624
      pz      :     0.983576  p :     3.012115
      px      :     1.009359
      py      :     1.019180
      dz2     :     0.079555  d :     0.378558
      dxz     :     0.096208
      dyz     :     0.068578
      dx2y2   :     0.056246
      dxy     :     0.077970
      f0      :     0.006789  f :     0.037066
      f+1     :     0.007300
      f-1     :     0.003592
      f+2     :     0.005703
      f-2     :     0.004713
      f+3     :     0.004594
      f-3     :     0.004377
 64 C s       :     2.776578  s :     2.776578
      pz      :     1.003468  p :     3.037348
      px      :     1.018250
      py      :     1.015629
      dz2     :     0.067596  d :     0.399098
      dxz     :     0.094976
      dyz     :     0.089626
      dx2y2   :     0.077983
      dxy     :     0.068917
      f0      :     0.009300  f :     0.041729
      f+1     :     0.007669
      f-1     :     0.003038
      f+2     :     0.005882
      f-2     :     0.005310
      f+3     :     0.003773
      f-3     :     0.006756
 65 H s       :     0.821472  s :     0.821472
      pz      :     0.008948  p :     0.046856
      px      :     0.018844
      py      :     0.019064
 66 H s       :     0.822460  s :     0.822460
      pz      :     0.014209  p :     0.063941
      px      :     0.019307
      py      :     0.030425
 67 H s       :     0.817701  s :     0.817701
      pz      :     0.022513  p :     0.065704
      px      :     0.015368
      py      :     0.027823
 68 H s       :     0.817941  s :     0.817941
      pz      :     0.016406  p :     0.051848
      px      :     0.010522
      py      :     0.024920
 69 H s       :     0.822030  s :     0.822030
      pz      :     0.012638  p :     0.056242
      px      :     0.015388
      py      :     0.028216
 70 H s       :     0.821598  s :     0.821598
      pz      :     0.018211  p :     0.069917
      px      :     0.022317
      py      :     0.029389
 71 H s       :     0.822642  s :     0.822642
      pz      :     0.013802  p :     0.050207
      px      :     0.011277
      py      :     0.025128
 72 H s       :     0.824890  s :     0.824890
      pz      :     0.014659  p :     0.057177
      px      :     0.019176
      py      :     0.023341
 73 H s       :     0.821003  s :     0.821003
      pz      :     0.020625  p :     0.059292
      px      :     0.013938
      py      :     0.024730
 74 H s       :     0.818682  s :     0.818682
      pz      :     0.013850  p :     0.055672
      px      :     0.012737
      py      :     0.029085
 75 C s       :     2.781310  s :     2.781310
      pz      :     1.009623  p :     3.016010
      px      :     1.003616
      py      :     1.002771
      dz2     :     0.070546  d :     0.409602
      dxz     :     0.087092
      dyz     :     0.114001
      dx2y2   :     0.079144
      dxy     :     0.058818
      f0      :     0.009709  f :     0.041483
      f+1     :     0.006564
      f-1     :     0.004940
      f+2     :     0.006174
      f-2     :     0.004856
      f+3     :     0.003252
      f-3     :     0.005988
 76 C s       :     2.741326  s :     2.741326
      pz      :     1.012703  p :     3.021127
      px      :     0.996243
      py      :     1.012181
      dz2     :     0.117139  d :     0.448218
      dxz     :     0.071698
      dyz     :     0.101418
      dx2y2   :     0.120489
      dxy     :     0.037474
      f0      :     0.008338  f :     0.046226
      f+1     :     0.008564
      f-1     :     0.007369
      f+2     :     0.006573
      f-2     :     0.006019
      f+3     :     0.003720
      f-3     :     0.005643
 77 C s       :     2.752447  s :     2.752447
      pz      :     0.998622  p :     3.026067
      px      :     1.016654
      py      :     1.010791
      dz2     :     0.116335  d :     0.424961
      dxz     :     0.072796
      dyz     :     0.037293
      dx2y2   :     0.096758
      dxy     :     0.101780
      f0      :     0.004454  f :     0.045817
      f+1     :     0.006010
      f-1     :     0.006196
      f+2     :     0.008664
      f-2     :     0.006270
      f+3     :     0.006735
      f-3     :     0.007487
 78 C s       :     2.778455  s :     2.778455
      pz      :     0.991662  p :     3.018579
      px      :     1.016854
      py      :     1.010062
      dz2     :     0.084917  d :     0.393644
      dxz     :     0.097172
      dyz     :     0.059747
      dx2y2   :     0.059081
      dxy     :     0.092727
      f0      :     0.005504  f :     0.039866
      f+1     :     0.008495
      f-1     :     0.004221
      f+2     :     0.005088
      f-2     :     0.005414
      f+3     :     0.005637
      f-3     :     0.005507
 79 C s       :     2.794147  s :     2.794147
      pz      :     0.997019  p :     3.027105
      px      :     1.002739
      py      :     1.027347
      dz2     :     0.078256  d :     0.367317
      dxz     :     0.086089
      dyz     :     0.061284
      dx2y2   :     0.057870
      dxy     :     0.083818
      f0      :     0.005245  f :     0.035402
      f+1     :     0.006949
      f-1     :     0.004209
      f+2     :     0.004888
      f-2     :     0.004166
      f+3     :     0.006198
      f-3     :     0.003746
 80 H s       :     0.821356  s :     0.821356
      pz      :     0.019143  p :     0.056111
      px      :     0.013329
      py      :     0.023639
 81 H s       :     0.824978  s :     0.824978
      pz      :     0.013923  p :     0.051872
      px      :     0.011231
      py      :     0.026718
 82 H s       :     0.810263  s :     0.810263
      pz      :     0.018582  p :     0.067539
      px      :     0.016412
      py      :     0.032545
 83 H s       :     0.817330  s :     0.817330
      pz      :     0.014933  p :     0.062799
      px      :     0.033145
      py      :     0.014721
 84 H s       :     0.815889  s :     0.815889
      pz      :     0.031727  p :     0.059300
      px      :     0.012843
      py      :     0.014730
 85 H s       :     0.818252  s :     0.818252
      pz      :     0.013484  p :     0.059273
      px      :     0.016170
      py      :     0.029620
 86 H s       :     0.817966  s :     0.817966
      pz      :     0.021934  p :     0.059807
      px      :     0.018796
      py      :     0.019076
 87 H s       :     0.820524  s :     0.820524
      pz      :     0.011797  p :     0.054717
      px      :     0.014726
      py      :     0.028194
 88 H s       :     0.826604  s :     0.826604
      pz      :     0.012407  p :     0.059909
      px      :     0.017539
      py      :     0.029963
 89 H s       :     0.827652  s :     0.827652
      pz      :     0.024546  p :     0.059396
      px      :     0.017023
      py      :     0.017827


                      *****************************
                      * 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      6.0784     6.0000    -0.0784     3.9011     3.9011     0.0000
  1 C      6.1916     6.0000    -0.1916     3.8707     3.8707    -0.0000
  2 C      6.1659     6.0000    -0.1659     3.8759     3.8759    -0.0000
  3 C      6.1412     6.0000    -0.1412     3.8914     3.8914    -0.0000
  4 C      6.1756     6.0000    -0.1756     3.9235     3.9235    -0.0000
  5 H      0.9621     1.0000     0.0379     1.0192     1.0192    -0.0000
  6 H      0.9107     1.0000     0.0893     0.9836     0.9836     0.0000
  7 H      0.9259     1.0000     0.0741     0.9744     0.9744    -0.0000
  8 H      0.9363     1.0000     0.0637     0.9741     0.9741    -0.0000
  9 H      0.9226     1.0000     0.0774     0.9777     0.9777    -0.0000
 10 H      0.9212     1.0000     0.0788     0.9695     0.9695    -0.0000
 11 H      0.9206     1.0000     0.0794     0.9820     0.9820    -0.0000
 12 H      0.9211     1.0000     0.0789     0.9743     0.9743    -0.0000
 13 H      0.9156     1.0000     0.0844     0.9784     0.9784     0.0000
 14 H      0.9161     1.0000     0.0839     0.9732     0.9732     0.0000
 15 C      6.1694     6.0000    -0.1694     3.8768     3.8768     0.0000
 16 C      6.1000     6.0000    -0.1000     3.9774     3.9774     0.0000
 17 C      6.1803     6.0000    -0.1803     3.9029     3.9029     0.0000
 18 C      6.2191     6.0000    -0.2191     3.9596     3.9596     0.0000
 19 C      6.0780     6.0000    -0.0780     3.8635     3.8635     0.0000
 20 H      0.9070     1.0000     0.0930     0.9705     0.9705     0.0000
 21 H      0.9471     1.0000     0.0529     0.9858     0.9858    -0.0000
 22 H      0.9057     1.0000     0.0943     0.9731     0.9731     0.0000
 23 H      0.9449     1.0000     0.0551     0.9953     0.9953    -0.0000
 24 H      0.9281     1.0000     0.0719     0.9792     0.9792    -0.0000
 25 H      0.9075     1.0000     0.0925     0.9685     0.9685     0.0000
 26 H      0.8998     1.0000     0.1002     0.9681     0.9681     0.0000
 27 H      0.9679     1.0000     0.0321     1.0165     1.0165    -0.0000
 28 H      0.9397     1.0000     0.0603     1.0047     1.0047     0.0000
 29 H      0.9273     1.0000     0.0727     0.9792     0.9792     0.0000
 30 C      6.1702     6.0000    -0.1702     3.8898     3.8898    -0.0000
 31 C      6.1115     6.0000    -0.1115     3.8744     3.8744    -0.0000
 32 C      6.1759     6.0000    -0.1759     3.9177     3.9177     0.0000
 33 C      6.1523     6.0000    -0.1523     3.8064     3.8064    -0.0000
 34 C      6.2003     6.0000    -0.2003     3.8612     3.8612     0.0000
 35 H      0.9041     1.0000     0.0959     0.9689     0.9689     0.0000
 36 H      0.9167     1.0000     0.0833     0.9774     0.9774     0.0000
 37 H      0.9092     1.0000     0.0908     0.9707     0.9707    -0.0000
 38 H      0.9451     1.0000     0.0549     0.9856     0.9856    -0.0000
 39 H      0.9095     1.0000     0.0905     0.9795     0.9795     0.0000
 40 H      0.9194     1.0000     0.0806     0.9715     0.9715     0.0000
 41 H      0.9155     1.0000     0.0845     0.9708     0.9708    -0.0000
 42 H      0.9344     1.0000     0.0656     0.9902     0.9902    -0.0000
 43 H      0.9049     1.0000     0.0951     0.9697     0.9697     0.0000
 44 H      0.9189     1.0000     0.0811     0.9745     0.9745     0.0000
 45 C      6.1664     6.0000    -0.1664     3.8906     3.8906     0.0000
 46 C      6.1768     6.0000    -0.1768     3.8752     3.8752    -0.0000
 47 C      6.1820     6.0000    -0.1820     3.9093     3.9093     0.0000
 48 C      6.1395     6.0000    -0.1395     3.8738     3.8738     0.0000
 49 C      6.1504     6.0000    -0.1504     3.9049     3.9049     0.0000
 50 H      0.9196     1.0000     0.0804     0.9742     0.9742     0.0000
 51 H      0.9081     1.0000     0.0919     0.9711     0.9711     0.0000
 52 H      0.9092     1.0000     0.0908     0.9716     0.9716    -0.0000
 53 H      0.9151     1.0000     0.0849     0.9754     0.9754    -0.0000
 54 H      0.9129     1.0000     0.0871     0.9722     0.9722    -0.0000
 55 H      0.9230     1.0000     0.0770     0.9753     0.9753    -0.0000
 56 H      0.9147     1.0000     0.0853     0.9735     0.9735     0.0000
 57 H      0.9235     1.0000     0.0765     0.9697     0.9697     0.0000
 58 H      0.9300     1.0000     0.0700     0.9795     0.9795     0.0000
 59 H      0.9163     1.0000     0.0837     0.9808     0.9808     0.0000
 60 C      6.2295     6.0000    -0.2295     3.8847     3.8847    -0.0000
 61 C      6.0701     6.0000    -0.0701     3.8757     3.8757    -0.0000
 62 C      6.1471     6.0000    -0.1471     3.9373     3.9373    -0.0000
 63 C      6.1775     6.0000    -0.1775     3.8842     3.8842    -0.0000
 64 C      6.1615     6.0000    -0.1615     3.8631     3.8631    -0.0000
 65 H      0.9062     1.0000     0.0938     0.9694     0.9694     0.0000
 66 H      0.9232     1.0000     0.0768     0.9702     0.9702     0.0000
 67 H      0.9649     1.0000     0.0351     1.0127     1.0127    -0.0000
 68 H      0.9209     1.0000     0.0791     0.9756     0.9756    -0.0000
 69 H      0.9239     1.0000     0.0761     0.9766     0.9766    -0.0000
 70 H      0.9175     1.0000     0.0825     0.9848     0.9848    -0.0000
 71 H      0.9222     1.0000     0.0778     0.9736     0.9736     0.0000
 72 H      0.9051     1.0000     0.0949     0.9752     0.9752    -0.0000
 73 H      0.9171     1.0000     0.0829     0.9739     0.9739    -0.0000
 74 H      0.9130     1.0000     0.0870     0.9761     0.9761    -0.0000
 75 C      6.1851     6.0000    -0.1851     3.8774     3.8774     0.0000
 76 C      6.0922     6.0000    -0.0922     3.8975     3.8975    -0.0000
 77 C      6.1658     6.0000    -0.1658     3.9314     3.9314     0.0000
 78 C      6.1552     6.0000    -0.1552     3.8955     3.8955     0.0000
 79 C      6.2166     6.0000    -0.2166     3.8928     3.8928     0.0000
 80 H      0.9237     1.0000     0.0763     0.9762     0.9762     0.0000
 81 H      0.9081     1.0000     0.0919     0.9700     0.9700     0.0000
 82 H      0.9313     1.0000     0.0687     0.9834     0.9834    -0.0000
 83 H      0.9278     1.0000     0.0722     0.9785     0.9785    -0.0000
 84 H      0.9187     1.0000     0.0813     0.9790     0.9790    -0.0000
 85 H      0.9174     1.0000     0.0826     0.9763     0.9763     0.0000
 86 H      0.9116     1.0000     0.0884     0.9760     0.9760    -0.0000
 87 H      0.9169     1.0000     0.0831     0.9780     0.9780    -0.0000
 88 H      0.9223     1.0000     0.0777     0.9790     0.9790     0.0000
 89 H      0.9054     1.0000     0.0946     0.9744     0.9744    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9717 B(  0-C ,  4-C ) :   0.9756 B(  0-C ,  5-H ) :   1.0023 
B(  0-C ,  6-H ) :   0.9829 B(  1-C ,  2-C ) :   0.9416 B(  1-C ,  7-H ) :   0.9938 
B(  1-C ,  8-H ) :   0.9930 B(  2-C ,  3-C ) :   0.9761 B(  2-C ,  9-H ) :   0.9992 
B(  2-C , 10-H ) :   0.9878 B(  3-C ,  4-C ) :   0.9738 B(  3-C , 11-H ) :   0.9965 
B(  3-C , 12-H ) :   0.9908 B(  4-C , 13-H ) :   0.9915 B(  4-C , 14-H ) :   0.9978 
B( 15-C , 16-C ) :   0.9961 B( 15-C , 19-C ) :   0.9341 B( 15-C , 20-H ) :   0.9825 
B( 15-C , 21-H ) :   1.0036 B( 16-C , 17-C ) :   0.9936 B( 16-C , 22-H ) :   0.9826 
B( 16-C , 23-H ) :   0.9883 B( 17-C , 18-C ) :   0.9651 B( 17-C , 24-H ) :   0.9997 
B( 17-C , 25-H ) :   0.9942 B( 18-C , 19-C ) :   1.0017 B( 18-C , 26-H ) :   0.9840 
B( 18-C , 27-H ) :   1.0047 B( 19-C , 28-H ) :   0.9928 B( 19-C , 29-H ) :   0.9823 
B( 30-C , 31-C ) :   0.9622 B( 30-C , 34-C ) :   0.9733 B( 30-C , 35-H ) :   0.9892 
B( 30-C , 36-H ) :   0.9886 B( 31-C , 32-C ) :   0.9797 B( 31-C , 37-H ) :   0.9851 
B( 31-C , 38-H ) :   0.9996 B( 32-C , 33-C ) :   0.9638 B( 32-C , 39-H ) :   0.9868 
B( 32-C , 40-H ) :   0.9878 B( 33-C , 34-C ) :   0.9349 B( 33-C , 41-H ) :   0.9888 
B( 33-C , 42-H ) :   0.9937 B( 34-C , 43-H ) :   0.9863 B( 34-C , 44-H ) :   0.9991 
B( 45-C , 46-C ) :   0.9633 B( 45-C , 49-C ) :   0.9798 B( 45-C , 50-H ) :   0.9919 
B( 45-C , 51-H ) :   0.9853 B( 46-C , 47-C ) :   0.9709 B( 46-C , 52-H ) :   0.9918 
B( 46-C , 53-H ) :   0.9965 B( 47-C , 48-C ) :   0.9702 B( 47-C , 54-H ) :   0.9911 
B( 47-C , 55-H ) :   0.9956 B( 48-C , 49-C ) :   0.9643 B( 48-C , 56-H ) :   0.9904 
B( 48-C , 57-H ) :   0.9962 B( 49-C , 58-H ) :   0.9975 B( 49-C , 59-H ) :   0.9866 
B( 60-C , 61-C ) :   0.9560 B( 60-C , 64-C ) :   0.9633 B( 60-C , 65-H ) :   0.9867 
B( 60-C , 66-H ) :   1.0007 B( 61-C , 62-C ) :   0.9821 B( 61-C , 67-H ) :   0.9996 
B( 61-C , 68-H ) :   0.9872 B( 62-C , 63-C ) :   0.9802 B( 62-C , 69-H ) :   0.9921 
B( 62-C , 70-H ) :   0.9969 B( 63-C , 64-C ) :   0.9593 B( 63-C , 71-H ) :   0.9944 
B( 63-C , 72-H ) :   0.9918 B( 64-C , 73-H ) :   0.9932 B( 64-C , 74-H ) :   0.9860 
B( 75-C , 76-C ) :   0.9702 B( 75-C , 79-C ) :   0.9628 B( 75-C , 80-H ) :   0.9916 
B( 75-C , 81-H ) :   0.9868 B( 76-C , 77-C ) :   0.9848 B( 76-C , 82-H ) :   0.9942 
B( 76-C , 83-H ) :   0.9845 B( 77-C , 78-C ) :   0.9787 B( 77-C , 84-H ) :   0.9931 
B( 77-C , 85-H ) :   0.9877 B( 78-C , 79-C ) :   0.9695 B( 78-C , 86-H ) :   0.9930 
B( 78-C , 87-H ) :   0.9913 B( 79-C , 88-H ) :   0.9941 B( 79-C , 89-H ) :   0.9908 


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

Total SCF time: 0 days 0 hours 3 min 54 sec 

Total time                  ....     234.721 sec
Sum of individual times     ....     230.796 sec  ( 98.3%)

Fock matrix formation       ....     217.172 sec  ( 92.5%)
  Split-RI-J                ....      20.041 sec  (  9.2% of F)
  Chain of spheres X        ....     196.158 sec  ( 90.3% of F)
Diagonalization             ....       2.146 sec  (  0.9%)
Density matrix formation    ....       0.357 sec  (  0.2%)
Population analysis         ....       0.515 sec  (  0.2%)
Initial guess               ....       1.931 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.740 sec  (  0.7%)
SOSCF solution              ....       1.934 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 291.4 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 (    0.121 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.835 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 (    1.655 sec)
  Aux angular momentum 1               ... done (    2.607 sec)
  Aux angular momentum 2               ... done (    2.736 sec)
  Aux angular momentum 3               ... done (    1.808 sec)
  Aux angular momentum 4               ... done (    0.748 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.882 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.772 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.974 sec

  Phase 2 completed in     8.361 sec
RI-Integral transformation completed in    18.252 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

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

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1255.032 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.071924353 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                  ...    24134
Total number of batches                      ...      422
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4107.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6393e-01 (   9.0 sec)
     CP-SCF ITERATION   1:   3.4704e-02 (   9.0 sec)
     CP-SCF ITERATION   2:   7.8182e-03 (   9.2 sec)
     CP-SCF ITERATION   3:   1.5074e-03 (   9.2 sec)
     CP-SCF ITERATION   4:   4.1472e-04 (   9.2 sec)
     CP-SCF ITERATION   5:   9.3781e-05 (   9.2 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                  ...   403235
Total number of batches                      ...     6347
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4480
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 :   -0.085862
   1 C :   -0.198553
   2 C :   -0.174472
   3 C :   -0.148309
   4 C :   -0.183521
   5 H :    0.041986
   6 H :    0.093033
   7 H :    0.078185
   8 H :    0.067558
   9 H :    0.081308
  10 H :    0.082590
  11 H :    0.083271
  12 H :    0.082690
  13 H :    0.088252
  14 H :    0.087640
  15 C :   -0.177326
  16 C :   -0.108767
  17 C :   -0.187887
  18 C :   -0.227491
  19 C :   -0.087065
  20 H :    0.097280
  21 H :    0.056751
  22 H :    0.098450
  23 H :    0.059392
  24 H :    0.075647
  25 H :    0.096651
  26 H :    0.104408
  27 H :    0.036529
  28 H :    0.064709
  29 H :    0.076911
  30 C :   -0.178199
  31 C :   -0.118916
  32 C :   -0.184591
  33 C :   -0.159734
  34 C :   -0.208232
  35 H :    0.099766
  36 H :    0.087281
  37 H :    0.094870
  38 H :    0.058708
  39 H :    0.094480
  40 H :    0.084588
  41 H :    0.088638
  42 H :    0.069327
  43 H :    0.099070
  44 H :    0.084897
  45 C :   -0.174970
  46 C :   -0.184656
  47 C :   -0.189679
  48 C :   -0.148173
  49 C :   -0.158473
  50 H :    0.084398
  51 H :    0.096082
  52 H :    0.094815
  53 H :    0.088757
  54 H :    0.090970
  55 H :    0.080891
  56 H :    0.089595
  57 H :    0.080496
  58 H :    0.074163
  59 H :    0.087636
  60 C :   -0.237084
  61 C :   -0.077876
  62 C :   -0.154692
  63 C :   -0.185488
  64 C :   -0.169534
  65 H :    0.097872
  66 H :    0.080629
  67 H :    0.038684
  68 H :    0.083139
  69 H :    0.079906
  70 H :    0.086500
  71 H :    0.081646
  72 H :    0.098595
  73 H :    0.087122
  74 H :    0.090851
  75 C :   -0.192992
  76 C :   -0.099840
  77 C :   -0.173686
  78 C :   -0.162722
  79 C :   -0.224417
  80 H :    0.080166
  81 H :    0.095812
  82 H :    0.072599
  83 H :    0.076273
  84 H :    0.085355
  85 H :    0.086429
  86 H :    0.092236
  87 H :    0.086820
  88 H :    0.081425
  89 H :    0.098479
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.215499
   1 C :   -0.258751
   2 C :   -0.255234
   3 C :   -0.257966
   4 C :   -0.246367
   5 H :    0.127495
   6 H :    0.116345
   7 H :    0.126252
   8 H :    0.117855
   9 H :    0.123355
  10 H :    0.127751
  11 H :    0.118491
  12 H :    0.136631
  13 H :    0.122476
  14 H :    0.126167
  15 C :   -0.280203
  16 C :   -0.234013
  17 C :   -0.235505
  18 C :   -0.231681
  19 C :   -0.259849
  20 H :    0.122878
  21 H :    0.141082
  22 H :    0.128545
  23 H :    0.121841
  24 H :    0.120422
  25 H :    0.111813
  26 H :    0.122014
  27 H :    0.124605
  28 H :    0.135847
  29 H :    0.123008
  30 C :   -0.259664
  31 C :   -0.262701
  32 C :   -0.241862
  33 C :   -0.248450
  34 C :   -0.235944
  35 H :    0.129885
  36 H :    0.127299
  37 H :    0.128842
  38 H :    0.130041
  39 H :    0.123251
  40 H :    0.129937
  41 H :    0.121412
  42 H :    0.114652
  43 H :    0.117505
  44 H :    0.118402
  45 C :   -0.236575
  46 C :   -0.229709
  47 C :   -0.247858
  48 C :   -0.253018
  49 C :   -0.246953
  50 H :    0.122513
  51 H :    0.120993
  52 H :    0.109743
  53 H :    0.115120
  54 H :    0.121391
  55 H :    0.129037
  56 H :    0.119705
  57 H :    0.118737
  58 H :    0.121025
  59 H :    0.123197
  60 C :   -0.253155
  61 C :   -0.256597
  62 C :   -0.230696
  63 C :   -0.230648
  64 C :   -0.257966
  65 H :    0.133472
  66 H :    0.115157
  67 H :    0.118249
  68 H :    0.131846
  69 H :    0.123384
  70 H :    0.110226
  71 H :    0.128889
  72 H :    0.119827
  73 H :    0.121463
  74 H :    0.127403
  75 C :   -0.252186
  76 C :   -0.259233
  77 C :   -0.252288
  78 C :   -0.234233
  79 C :   -0.228239
  80 H :    0.124238
  81 H :    0.124964
  82 H :    0.123728
  83 H :    0.121477
  84 H :    0.126460
  85 H :    0.124116
  86 H :    0.123979
  87 H :    0.126517
  88 H :    0.115250
  89 H :    0.114837

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.782125  s :     2.782125
      pz      :     0.995945  p :     3.005133
      px      :     1.002542
      py      :     1.006645
      dz2     :     0.082448  d :     0.385705
      dxz     :     0.099227
      dyz     :     0.053589
      dx2y2   :     0.077361
      dxy     :     0.073081
      f0      :     0.006950  f :     0.042536
      f+1     :     0.004962
      f-1     :     0.008234
      f+2     :     0.005810
      f-2     :     0.005513
      f+3     :     0.006994
      f-3     :     0.004073
  1 C s       :     2.773186  s :     2.773186
      pz      :     1.007635  p :     3.004213
      px      :     0.987871
      py      :     1.008707
      dz2     :     0.102730  d :     0.434238
      dxz     :     0.056322
      dyz     :     0.103094
      dx2y2   :     0.088497
      dxy     :     0.083594
      f0      :     0.006096  f :     0.047115
      f+1     :     0.006668
      f-1     :     0.008495
      f+2     :     0.005385
      f-2     :     0.008403
      f+3     :     0.004985
      f-3     :     0.007082
  2 C s       :     2.779884  s :     2.779884
      pz      :     1.002671  p :     2.983909
      px      :     0.996155
      py      :     0.985084
      dz2     :     0.098648  d :     0.441795
      dxz     :     0.089056
      dyz     :     0.094139
      dx2y2   :     0.104434
      dxy     :     0.055519
      f0      :     0.010462  f :     0.049646
      f+1     :     0.005139
      f-1     :     0.007381
      f+2     :     0.007917
      f-2     :     0.008918
      f+3     :     0.006188
      f-3     :     0.003642
  3 C s       :     2.763240  s :     2.763240
      pz      :     1.005210  p :     2.997756
      px      :     0.994769
      py      :     0.997777
      dz2     :     0.077479  d :     0.446096
      dxz     :     0.100716
      dyz     :     0.082179
      dx2y2   :     0.076398
      dxy     :     0.109325
      f0      :     0.005272  f :     0.050875
      f+1     :     0.008220
      f-1     :     0.007953
      f+2     :     0.008824
      f-2     :     0.006372
      f+3     :     0.006191
      f-3     :     0.008043
  4 C s       :     2.766379  s :     2.766379
      pz      :     0.988870  p :     3.001387
      px      :     1.001870
      py      :     1.010646
      dz2     :     0.093671  d :     0.430498
      dxz     :     0.062653
      dyz     :     0.116179
      dx2y2   :     0.104352
      dxy     :     0.053642
      f0      :     0.007169  f :     0.048104
      f+1     :     0.008506
      f-1     :     0.006947
      f+2     :     0.006588
      f-2     :     0.006629
      f+3     :     0.005624
      f-3     :     0.006642
  5 H s       :     0.806247  s :     0.806247
      pz      :     0.023106  p :     0.066258
      px      :     0.029424
      py      :     0.013728
  6 H s       :     0.815035  s :     0.815035
      pz      :     0.015061  p :     0.068620
      px      :     0.018957
      py      :     0.034602
  7 H s       :     0.813690  s :     0.813690
      pz      :     0.013402  p :     0.060059
      px      :     0.032761
      py      :     0.013897
  8 H s       :     0.814160  s :     0.814160
      pz      :     0.031524  p :     0.067984
      px      :     0.015814
      py      :     0.020647
  9 H s       :     0.812695  s :     0.812695
      pz      :     0.016330  p :     0.063950
      px      :     0.034358
      py      :     0.013262
 10 H s       :     0.820665  s :     0.820665
      pz      :     0.011862  p :     0.051584
      px      :     0.011814
      py      :     0.027907
 11 H s       :     0.808223  s :     0.808223
      pz      :     0.030193  p :     0.073286
      px      :     0.026746
      py      :     0.016347
 12 H s       :     0.809091  s :     0.809091
      pz      :     0.011940  p :     0.054278
      px      :     0.018784
      py      :     0.023553
 13 H s       :     0.812536  s :     0.812536
      pz      :     0.022194  p :     0.064989
      px      :     0.014596
      py      :     0.028199
 14 H s       :     0.809595  s :     0.809595
      pz      :     0.013708  p :     0.064238
      px      :     0.034923
      py      :     0.015607
 15 C s       :     2.758904  s :     2.758904
      pz      :     1.003328  p :     2.993680
      px      :     0.991407
      py      :     0.998945
      dz2     :     0.051196  d :     0.475784
      dxz     :     0.110174
      dyz     :     0.100975
      dx2y2   :     0.086566
      dxy     :     0.126872
      f0      :     0.004342  f :     0.051835
      f+1     :     0.005375
      f-1     :     0.008768
      f+2     :     0.005940
      f-2     :     0.008162
      f+3     :     0.010659
      f-3     :     0.008589
 16 C s       :     2.771096  s :     2.771096
      pz      :     1.001746  p :     2.996225
      px      :     1.002514
      py      :     0.991965
      dz2     :     0.049406  d :     0.420015
      dxz     :     0.074671
      dyz     :     0.115782
      dx2y2   :     0.080734
      dxy     :     0.099422
      f0      :     0.003708  f :     0.046677
      f+1     :     0.007040
      f-1     :     0.005971
      f+2     :     0.004202
      f-2     :     0.007602
      f+3     :     0.009652
      f-3     :     0.008503
 17 C s       :     2.769042  s :     2.769042
      pz      :     1.016373  p :     3.006788
      px      :     0.998633
      py      :     0.991782
      dz2     :     0.091566  d :     0.414979
      dxz     :     0.053832
      dyz     :     0.062105
      dx2y2   :     0.114728
      dxy     :     0.092749
      f0      :     0.007560  f :     0.044695
      f+1     :     0.002521
      f-1     :     0.004023
      f+2     :     0.006322
      f-2     :     0.007226
      f+3     :     0.008296
      f-3     :     0.008746
 18 C s       :     2.776873  s :     2.776873
      pz      :     1.009826  p :     3.002375
      px      :     1.003264
      py      :     0.989284
      dz2     :     0.069207  d :     0.408751
      dxz     :     0.080111
      dyz     :     0.094780
      dx2y2   :     0.056309
      dxy     :     0.108344
      f0      :     0.005241  f :     0.043682
      f+1     :     0.005841
      f-1     :     0.006998
      f+2     :     0.004722
      f-2     :     0.006936
      f+3     :     0.006671
      f-3     :     0.007274
 19 C s       :     2.768657  s :     2.768657
      pz      :     0.995387  p :     2.982723
      px      :     0.984951
      py      :     1.002385
      dz2     :     0.099218  d :     0.458347
      dxz     :     0.094861
      dyz     :     0.077096
      dx2y2   :     0.071488
      dxy     :     0.115684
      f0      :     0.003937  f :     0.050123
      f+1     :     0.007407
      f-1     :     0.008767
      f+2     :     0.009071
      f-2     :     0.007046
      f+3     :     0.005526
      f-3     :     0.008369
 20 H s       :     0.817336  s :     0.817336
      pz      :     0.020215  p :     0.059786
      px      :     0.020323
      py      :     0.019248
 21 H s       :     0.795272  s :     0.795272
      pz      :     0.024764  p :     0.063646
      px      :     0.019230
      py      :     0.019652
 22 H s       :     0.811681  s :     0.811681
      pz      :     0.028409  p :     0.059773
      px      :     0.013421
      py      :     0.017944
 23 H s       :     0.812811  s :     0.812811
      pz      :     0.026295  p :     0.065348
      px      :     0.017716
      py      :     0.021337
 24 H s       :     0.813500  s :     0.813500
      pz      :     0.036930  p :     0.066078
      px      :     0.014777
      py      :     0.014371
 25 H s       :     0.818143  s :     0.818143
      pz      :     0.019432  p :     0.070044
      px      :     0.035648
      py      :     0.014964
 26 H s       :     0.813903  s :     0.813903
      pz      :     0.029830  p :     0.064084
      px      :     0.016418
      py      :     0.017836
 27 H s       :     0.808400  s :     0.808400
      pz      :     0.018445  p :     0.066995
      px      :     0.024785
      py      :     0.023765
 28 H s       :     0.804530  s :     0.804530
      pz      :     0.010918  p :     0.059623
      px      :     0.027479
      py      :     0.021225
 29 H s       :     0.812380  s :     0.812380
      pz      :     0.030774  p :     0.064612
      px      :     0.018245
      py      :     0.015593
 30 C s       :     2.764549  s :     2.764549
      pz      :     1.010738  p :     3.002022
      px      :     0.986807
      py      :     1.004477
      dz2     :     0.105978  d :     0.441905
      dxz     :     0.092368
      dyz     :     0.084589
      dx2y2   :     0.069536
      dxy     :     0.089434
      f0      :     0.008079  f :     0.051187
      f+1     :     0.010432
      f-1     :     0.007236
      f+2     :     0.008453
      f-2     :     0.005027
      f+3     :     0.007358
      f-3     :     0.004601
 31 C s       :     2.757453  s :     2.757453
      pz      :     1.011998  p :     2.999136
      px      :     0.986416
      py      :     1.000723
      dz2     :     0.099989  d :     0.454070
      dxz     :     0.118881
      dyz     :     0.081955
      dx2y2   :     0.060967
      dxy     :     0.092277
      f0      :     0.009446  f :     0.052041
      f+1     :     0.009596
      f-1     :     0.006208
      f+2     :     0.007176
      f-2     :     0.009485
      f+3     :     0.006252
      f-3     :     0.003879
 32 C s       :     2.781762  s :     2.781762
      pz      :     0.991666  p :     2.994880
      px      :     0.997188
      py      :     1.006026
      dz2     :     0.079937  d :     0.418553
      dxz     :     0.093710
      dyz     :     0.080224
      dx2y2   :     0.096099
      dxy     :     0.068583
      f0      :     0.004973  f :     0.046668
      f+1     :     0.010298
      f-1     :     0.005140
      f+2     :     0.007214
      f-2     :     0.006387
      f+3     :     0.005086
      f-3     :     0.007571
 33 C s       :     2.781602  s :     2.781602
      pz      :     0.997840  p :     3.012776
      px      :     0.999792
      py      :     1.015144
      dz2     :     0.097944  d :     0.409332
      dxz     :     0.088870
      dyz     :     0.066608
      dx2y2   :     0.042773
      dxy     :     0.113136
      f0      :     0.006910  f :     0.044740
      f+1     :     0.008027
      f-1     :     0.006082
      f+2     :     0.008372
      f-2     :     0.005419
      f+3     :     0.006476
      f-3     :     0.003454
 34 C s       :     2.782435  s :     2.782435
      pz      :     0.989970  p :     2.997660
      px      :     0.984907
      py      :     1.022783
      dz2     :     0.081154  d :     0.411787
      dxz     :     0.109470
      dyz     :     0.061815
      dx2y2   :     0.083416
      dxy     :     0.075932
      f0      :     0.006340  f :     0.044063
      f+1     :     0.007929
      f-1     :     0.005360
      f+2     :     0.005844
      f-2     :     0.006691
      f+3     :     0.005006
      f-3     :     0.006893
 35 H s       :     0.812666  s :     0.812666
      pz      :     0.011098  p :     0.057449
      px      :     0.017406
      py      :     0.028945
 36 H s       :     0.806578  s :     0.806578
      pz      :     0.027559  p :     0.066123
      px      :     0.016657
      py      :     0.021908
 37 H s       :     0.810204  s :     0.810204
      pz      :     0.013027  p :     0.060954
      px      :     0.017634
      py      :     0.030293
 38 H s       :     0.803571  s :     0.803571
      pz      :     0.021110  p :     0.066388
      px      :     0.021305
      py      :     0.023973
 39 H s       :     0.812377  s :     0.812377
      pz      :     0.014574  p :     0.064372
      px      :     0.014724
      py      :     0.035074
 40 H s       :     0.814741  s :     0.814741
      pz      :     0.024999  p :     0.055321
      px      :     0.010936
      py      :     0.019386
 41 H s       :     0.816328  s :     0.816328
      pz      :     0.013745  p :     0.062260
      px      :     0.022765
      py      :     0.025750
 42 H s       :     0.814146  s :     0.814146
      pz      :     0.016542  p :     0.071201
      px      :     0.021414
      py      :     0.033245
 43 H s       :     0.817353  s :     0.817353
      pz      :     0.028014  p :     0.065142
      px      :     0.016667
      py      :     0.020461
 44 H s       :     0.814572  s :     0.814572
      pz      :     0.015649  p :     0.067026
      px      :     0.016400
      py      :     0.034977
 45 C s       :     2.778836  s :     2.778836
      pz      :     1.004505  p :     2.999330
      px      :     1.006420
      py      :     0.988405
      dz2     :     0.079598  d :     0.412894
      dxz     :     0.105525
      dyz     :     0.081744
      dx2y2   :     0.064674
      dxy     :     0.081353
      f0      :     0.010259  f :     0.045515
      f+1     :     0.005312
      f-1     :     0.007391
      f+2     :     0.006638
      f-2     :     0.004875
      f+3     :     0.004628
      f-3     :     0.006410
 46 C s       :     2.761851  s :     2.761851
      pz      :     0.992300  p :     3.013283
      px      :     1.025674
      py      :     0.995309
      dz2     :     0.080682  d :     0.409768
      dxz     :     0.094332
      dyz     :     0.100201
      dx2y2   :     0.070078
      dxy     :     0.064476
      f0      :     0.009451  f :     0.044807
      f+1     :     0.005430
      f-1     :     0.007366
      f+2     :     0.006495
      f-2     :     0.006043
      f+3     :     0.005444
      f-3     :     0.004578
 47 C s       :     2.757519  s :     2.757519
      pz      :     0.992849  p :     2.998655
      px      :     1.003397
      py      :     1.002409
      dz2     :     0.116194  d :     0.441643
      dxz     :     0.075321
      dyz     :     0.094986
      dx2y2   :     0.084134
      dxy     :     0.071009
      f0      :     0.006729  f :     0.050041
      f+1     :     0.008473
      f-1     :     0.011542
      f+2     :     0.006934
      f-2     :     0.006222
      f+3     :     0.006940
      f-3     :     0.003202
 48 C s       :     2.747856  s :     2.747856
      pz      :     0.988220  p :     3.003421
      px      :     1.011475
      py      :     1.003726
      dz2     :     0.078672  d :     0.450985
      dxz     :     0.103417
      dyz     :     0.101426
      dx2y2   :     0.073769
      dxy     :     0.093700
      f0      :     0.006219  f :     0.050757
      f+1     :     0.006036
      f-1     :     0.010749
      f+2     :     0.007014
      f-2     :     0.007023
      f+3     :     0.004253
      f-3     :     0.009462
 49 C s       :     2.757326  s :     2.757326
      pz      :     0.997121  p :     3.006338
      px      :     1.020209
      py      :     0.989008
      dz2     :     0.119220  d :     0.434586
      dxz     :     0.080007
      dyz     :     0.092701
      dx2y2   :     0.102879
      dxy     :     0.039779
      f0      :     0.007390  f :     0.048703
      f+1     :     0.009131
      f-1     :     0.009809
      f+2     :     0.006259
      f-2     :     0.007411
      f+3     :     0.003145
      f-3     :     0.005558
 50 H s       :     0.815218  s :     0.815218
      pz      :     0.015397  p :     0.062269
      px      :     0.023207
      py      :     0.023665
 51 H s       :     0.815603  s :     0.815603
      pz      :     0.021088  p :     0.063404
      px      :     0.028880
      py      :     0.013436
 52 H s       :     0.816385  s :     0.816385
      pz      :     0.022161  p :     0.073872
      px      :     0.023156
      py      :     0.028555
 53 H s       :     0.813819  s :     0.813819
      pz      :     0.021221  p :     0.071061
      px      :     0.033084
      py      :     0.016756
 54 H s       :     0.813333  s :     0.813333
      pz      :     0.014736  p :     0.065275
      px      :     0.019505
      py      :     0.031034
 55 H s       :     0.808544  s :     0.808544
      pz      :     0.014908  p :     0.062420
      px      :     0.033865
      py      :     0.013647
 56 H s       :     0.813823  s :     0.813823
      pz      :     0.028182  p :     0.066472
      px      :     0.021818
      py      :     0.016471
 57 H s       :     0.810909  s :     0.810909
      pz      :     0.019339  p :     0.070354
      px      :     0.029826
      py      :     0.021189
 58 H s       :     0.804924  s :     0.804924
      pz      :     0.018264  p :     0.074051
      px      :     0.035994
      py      :     0.019792
 59 H s       :     0.814623  s :     0.814623
      pz      :     0.013711  p :     0.062180
      px      :     0.013494
      py      :     0.034975
 60 C s       :     2.774011  s :     2.774011
      pz      :     0.997785  p :     2.996122
      px      :     0.988609
      py      :     1.009727
      dz2     :     0.124233  d :     0.435503
      dxz     :     0.103171
      dyz     :     0.065264
      dx2y2   :     0.039603
      dxy     :     0.103232
      f0      :     0.007777  f :     0.047519
      f+1     :     0.008661
      f-1     :     0.009289
      f+2     :     0.008247
      f-2     :     0.005796
      f+3     :     0.005437
      f-3     :     0.002313
 61 C s       :     2.753035  s :     2.753035
      pz      :     0.988408  p :     3.001760
      px      :     1.011319
      py      :     1.002032
      dz2     :     0.064406  d :     0.450434
      dxz     :     0.109940
      dyz     :     0.113418
      dx2y2   :     0.092960
      dxy     :     0.069710
      f0      :     0.007974  f :     0.051368
      f+1     :     0.012410
      f-1     :     0.002673
      f+2     :     0.008192
      f-2     :     0.006199
      f+3     :     0.004235
      f-3     :     0.009685
 62 C s       :     2.765172  s :     2.765172
      pz      :     0.973567  p :     3.001905
      px      :     1.012756
      py      :     1.015583
      dz2     :     0.107653  d :     0.416616
      dxz     :     0.089919
      dyz     :     0.060347
      dx2y2   :     0.053569
      dxy     :     0.105128
      f0      :     0.006899  f :     0.047002
      f+1     :     0.010390
      f-1     :     0.006275
      f+2     :     0.005719
      f-2     :     0.006162
      f+3     :     0.007180
      f-3     :     0.004378
 63 C s       :     2.796873  s :     2.796873
      pz      :     0.974484  p :     2.986759
      px      :     1.000090
      py      :     1.012185
      dz2     :     0.085178  d :     0.404281
      dxz     :     0.100389
      dyz     :     0.073661
      dx2y2   :     0.062196
      dxy     :     0.082856
      f0      :     0.007843  f :     0.042736
      f+1     :     0.008097
      f-1     :     0.004310
      f+2     :     0.006432
      f-2     :     0.005398
      f+3     :     0.005515
      f-3     :     0.005140
 64 C s       :     2.774871  s :     2.774871
      pz      :     0.994277  p :     3.010791
      px      :     1.008120
      py      :     1.008394
      dz2     :     0.073191  d :     0.424736
      dxz     :     0.099811
      dyz     :     0.094418
      dx2y2   :     0.083561
      dxy     :     0.073754
      f0      :     0.010076  f :     0.047567
      f+1     :     0.008636
      f-1     :     0.003811
      f+2     :     0.006832
      f-2     :     0.006038
      f+3     :     0.004706
      f-3     :     0.007468
 65 H s       :     0.814067  s :     0.814067
      pz      :     0.010397  p :     0.052461
      px      :     0.020997
      py      :     0.021067
 66 H s       :     0.814995  s :     0.814995
      pz      :     0.015645  p :     0.069848
      px      :     0.021186
      py      :     0.033018
 67 H s       :     0.810239  s :     0.810239
      pz      :     0.024580  p :     0.071512
      px      :     0.016847
      py      :     0.030086
 68 H s       :     0.810630  s :     0.810630
      pz      :     0.018317  p :     0.057524
      px      :     0.011933
      py      :     0.027274
 69 H s       :     0.814721  s :     0.814721
      pz      :     0.014112  p :     0.061895
      px      :     0.017095
      py      :     0.030688
 70 H s       :     0.814279  s :     0.814279
      pz      :     0.019711  p :     0.075495
      px      :     0.024207
      py      :     0.031577
 71 H s       :     0.815209  s :     0.815209
      pz      :     0.015512  p :     0.055901
      px      :     0.012812
      py      :     0.027577
 72 H s       :     0.817483  s :     0.817483
      pz      :     0.016228  p :     0.062689
      px      :     0.021086
      py      :     0.025375
 73 H s       :     0.813588  s :     0.813588
      pz      :     0.022645  p :     0.064950
      px      :     0.015483
      py      :     0.026821
 74 H s       :     0.811334  s :     0.811334
      pz      :     0.015453  p :     0.061263
      px      :     0.014234
      py      :     0.031576
 75 C s       :     2.779578  s :     2.779578
      pz      :     1.000627  p :     2.990479
      px      :     0.993930
      py      :     0.995922
      dz2     :     0.076151  d :     0.434807
      dxz     :     0.091936
      dyz     :     0.118332
      dx2y2   :     0.084493
      dxy     :     0.063896
      f0      :     0.010556  f :     0.047321
      f+1     :     0.007548
      f-1     :     0.005723
      f+2     :     0.007108
      f-2     :     0.005564
      f+3     :     0.004115
      f-3     :     0.006707
 76 C s       :     2.739470  s :     2.739470
      pz      :     1.002850  p :     2.994940
      px      :     0.988306
      py      :     1.003784
      dz2     :     0.121437  d :     0.472512
      dxz     :     0.076944
      dyz     :     0.105950
      dx2y2   :     0.124892
      dxy     :     0.043289
      f0      :     0.009275  f :     0.052310
      f+1     :     0.009534
      f-1     :     0.008184
      f+2     :     0.007424
      f-2     :     0.006869
      f+3     :     0.004590
      f-3     :     0.006435
 77 C s       :     2.750675  s :     2.750675
      pz      :     0.990635  p :     2.999941
      px      :     1.006691
      py      :     1.002614
      dz2     :     0.120738  d :     0.449866
      dxz     :     0.077928
      dyz     :     0.043306
      dx2y2   :     0.101626
      dxy     :     0.106267
      f0      :     0.005403  f :     0.051807
      f+1     :     0.006813
      f-1     :     0.006986
      f+2     :     0.009451
      f-2     :     0.007084
      f+3     :     0.007788
      f-3     :     0.008282
 78 C s       :     2.776717  s :     2.776717
      pz      :     0.982767  p :     2.992979
      px      :     1.007708
      py      :     1.002504
      dz2     :     0.089843  d :     0.418911
      dxz     :     0.101663
      dyz     :     0.065328
      dx2y2   :     0.064828
      dxy     :     0.097249
      f0      :     0.006329  f :     0.045626
      f+1     :     0.009237
      f-1     :     0.005147
      f+2     :     0.005939
      f-2     :     0.006193
      f+3     :     0.006553
      f-3     :     0.006228
 79 C s       :     2.792436  s :     2.792436
      pz      :     0.988259  p :     3.001404
      px      :     0.993585
      py      :     1.019560
      dz2     :     0.083596  d :     0.393346
      dxz     :     0.090587
      dyz     :     0.066842
      dx2y2   :     0.063685
      dxy     :     0.088636
      f0      :     0.006018  f :     0.041054
      f+1     :     0.007737
      f-1     :     0.005197
      f+2     :     0.005616
      f-2     :     0.004906
      f+3     :     0.007083
      f-3     :     0.004496
 80 H s       :     0.813984  s :     0.813984
      pz      :     0.021169  p :     0.061777
      px      :     0.014791
      py      :     0.025817
 81 H s       :     0.817626  s :     0.817626
      pz      :     0.015603  p :     0.057409
      px      :     0.012690
      py      :     0.029117
 82 H s       :     0.803054  s :     0.803054
      pz      :     0.020175  p :     0.073218
      px      :     0.017790
      py      :     0.035253
 83 H s       :     0.810090  s :     0.810090
      pz      :     0.016305  p :     0.068432
      px      :     0.036015
      py      :     0.016112
 84 H s       :     0.808674  s :     0.808674
      pz      :     0.034498  p :     0.064865
      px      :     0.014240
      py      :     0.016128
 85 H s       :     0.811065  s :     0.811065
      pz      :     0.014827  p :     0.064819
      px      :     0.017817
      py      :     0.032175
 86 H s       :     0.810649  s :     0.810649
      pz      :     0.023948  p :     0.065372
      px      :     0.020634
      py      :     0.020790
 87 H s       :     0.813217  s :     0.813217
      pz      :     0.013165  p :     0.060266
      px      :     0.016403
      py      :     0.030698
 88 H s       :     0.819148  s :     0.819148
      pz      :     0.013772  p :     0.065602
      px      :     0.019300
      py      :     0.032530
 89 H s       :     0.820228  s :     0.820228
      pz      :     0.026737  p :     0.064935
      px      :     0.018730
      py      :     0.019469


                      *****************************
                      * 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      6.0859     6.0000    -0.0859     4.0046     3.6844     0.3202
  1 C      6.1986     6.0000    -0.1986     3.9826     3.6563     0.3263
  2 C      6.1745     6.0000    -0.1745     3.9863     3.6606     0.3256
  3 C      6.1483     6.0000    -0.1483     3.9965     3.6818     0.3146
  4 C      6.1835     6.0000    -0.1835     4.0321     3.7136     0.3185
  5 H      0.9580     1.0000     0.0420     1.0292     0.9759     0.0533
  6 H      0.9070     1.0000     0.0930     0.9926     0.9428     0.0499
  7 H      0.9218     1.0000     0.0782     0.9844     0.9292     0.0552
  8 H      0.9324     1.0000     0.0676     0.9849     0.9308     0.0541
  9 H      0.9187     1.0000     0.0813     0.9871     0.9348     0.0523
 10 H      0.9174     1.0000     0.0826     0.9791     0.9223     0.0568
 11 H      0.9167     1.0000     0.0833     0.9914     0.9422     0.0492
 12 H      0.9173     1.0000     0.0827     0.9839     0.9281     0.0558
 13 H      0.9117     1.0000     0.0883     0.9876     0.9365     0.0511
 14 H      0.9124     1.0000     0.0876     0.9827     0.9305     0.0522
 15 C      6.1773     6.0000    -0.1773     3.9890     3.6645     0.3245
 16 C      6.1088     6.0000    -0.1088     4.0823     3.7608     0.3215
 17 C      6.1879     6.0000    -0.1879     4.0142     3.6863     0.3279
 18 C      6.2275     6.0000    -0.2275     4.0757     3.7402     0.3355
 19 C      6.0871     6.0000    -0.0871     3.9723     3.6510     0.3213
 20 H      0.9027     1.0000     0.0973     0.9797     0.9272     0.0525
 21 H      0.9432     1.0000     0.0568     0.9968     0.9397     0.0571
 22 H      0.9015     1.0000     0.0985     0.9818     0.9295     0.0523
 23 H      0.9406     1.0000     0.0594     1.0053     0.9528     0.0524
 24 H      0.9244     1.0000     0.0756     0.9893     0.9349     0.0544
 25 H      0.9033     1.0000     0.0967     0.9776     0.9271     0.0504
 26 H      0.8956     1.0000     0.1044     0.9766     0.9248     0.0517
 27 H      0.9635     1.0000     0.0365     1.0275     0.9734     0.0542
 28 H      0.9353     1.0000     0.0647     1.0138     0.9593     0.0545
 29 H      0.9231     1.0000     0.0769     0.9890     0.9368     0.0521
 30 C      6.1782     6.0000    -0.1782     3.9991     3.6806     0.3185
 31 C      6.1189     6.0000    -0.1189     3.9792     3.6660     0.3132
 32 C      6.1846     6.0000    -0.1846     4.0287     3.7021     0.3267
 33 C      6.1597     6.0000    -0.1597     3.9186     3.5917     0.3270
 34 C      6.2082     6.0000    -0.2082     3.9756     3.6460     0.3296
 35 H      0.9002     1.0000     0.0998     0.9777     0.9251     0.0526
 36 H      0.9127     1.0000     0.0873     0.9865     0.9358     0.0508
 37 H      0.9051     1.0000     0.0949     0.9798     0.9282     0.0516
 38 H      0.9413     1.0000     0.0587     0.9962     0.9420     0.0542
 39 H      0.9055     1.0000     0.0945     0.9884     0.9378     0.0506
 40 H      0.9154     1.0000     0.0846     0.9808     0.9252     0.0556
 41 H      0.9114     1.0000     0.0886     0.9802     0.9275     0.0527
 42 H      0.9307     1.0000     0.0693     1.0005     0.9478     0.0527
 43 H      0.9009     1.0000     0.0991     0.9788     0.9275     0.0514
 44 H      0.9151     1.0000     0.0849     0.9842     0.9316     0.0525
 45 C      6.1750     6.0000    -0.1750     4.0017     3.6772     0.3245
 46 C      6.1847     6.0000    -0.1847     3.9863     3.6676     0.3186
 47 C      6.1897     6.0000    -0.1897     4.0175     3.7025     0.3150
 48 C      6.1482     6.0000    -0.1482     3.9833     3.6694     0.3139
 49 C      6.1585     6.0000    -0.1585     4.0138     3.6974     0.3164
 50 H      0.9156     1.0000     0.0844     0.9837     0.9308     0.0529
 51 H      0.9039     1.0000     0.0961     0.9798     0.9292     0.0506
 52 H      0.9052     1.0000     0.0948     0.9806     0.9324     0.0482
 53 H      0.9112     1.0000     0.0888     0.9847     0.9347     0.0500
 54 H      0.9090     1.0000     0.0910     0.9814     0.9309     0.0505
 55 H      0.9191     1.0000     0.0809     0.9847     0.9319     0.0528
 56 H      0.9104     1.0000     0.0896     0.9825     0.9329     0.0496
 57 H      0.9195     1.0000     0.0805     0.9794     0.9289     0.0504
 58 H      0.9258     1.0000     0.0742     0.9894     0.9398     0.0496
 59 H      0.9124     1.0000     0.0876     0.9902     0.9381     0.0521
 60 C      6.2371     6.0000    -0.2371     3.9995     3.6706     0.3289
 61 C      6.0779     6.0000    -0.0779     3.9796     3.6676     0.3120
 62 C      6.1547     6.0000    -0.1547     4.0422     3.7264     0.3158
 63 C      6.1855     6.0000    -0.1855     3.9964     3.6652     0.3312
 64 C      6.1695     6.0000    -0.1695     3.9743     3.6525     0.3218
 65 H      0.9021     1.0000     0.0979     0.9784     0.9223     0.0561
 66 H      0.9194     1.0000     0.0806     0.9804     0.9279     0.0525
 67 H      0.9613     1.0000     0.0387     1.0241     0.9709     0.0531
 68 H      0.9169     1.0000     0.0831     0.9848     0.9312     0.0536
 69 H      0.9201     1.0000     0.0799     0.9863     0.9332     0.0531
 70 H      0.9135     1.0000     0.0865     0.9939     0.9463     0.0476
 71 H      0.9184     1.0000     0.0816     0.9832     0.9268     0.0564
 72 H      0.9014     1.0000     0.0986     0.9843     0.9320     0.0523
 73 H      0.9129     1.0000     0.0871     0.9828     0.9318     0.0510
 74 H      0.9091     1.0000     0.0909     0.9852     0.9328     0.0524
 75 C      6.1930     6.0000    -0.1930     3.9891     3.6636     0.3255
 76 C      6.0998     6.0000    -0.0998     4.0003     3.6968     0.3035
 77 C      6.1737     6.0000    -0.1737     4.0382     3.7280     0.3102
 78 C      6.1627     6.0000    -0.1627     4.0035     3.6836     0.3200
 79 C      6.2244     6.0000    -0.2244     4.0069     3.6747     0.3322
 80 H      0.9198     1.0000     0.0802     0.9860     0.9328     0.0533
 81 H      0.9042     1.0000     0.0958     0.9791     0.9252     0.0539
 82 H      0.9274     1.0000     0.0726     0.9933     0.9442     0.0490
 83 H      0.9237     1.0000     0.0763     0.9883     0.9383     0.0500
 84 H      0.9146     1.0000     0.0854     0.9881     0.9376     0.0505
 85 H      0.9136     1.0000     0.0864     0.9855     0.9354     0.0502
 86 H      0.9078     1.0000     0.0922     0.9851     0.9342     0.0509
 87 H      0.9132     1.0000     0.0868     0.9876     0.9344     0.0531
 88 H      0.9186     1.0000     0.0814     0.9888     0.9358     0.0530
 89 H      0.9015     1.0000     0.0985     0.9833     0.9321     0.0512

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9069 B(  0-C ,  4-C ) :   0.9102 B(  0-C ,  5-H ) :   0.9600 
B(  0-C ,  6-H ) :   0.9432 B(  1-C ,  2-C ) :   0.8813 B(  1-C ,  7-H ) :   0.9497 
B(  1-C ,  8-H ) :   0.9505 B(  2-C ,  3-C ) :   0.9121 B(  2-C ,  9-H ) :   0.9575 
B(  2-C , 10-H ) :   0.9420 B(  3-C ,  4-C ) :   0.9147 B(  3-C , 11-H ) :   0.9581 
B(  3-C , 12-H ) :   0.9459 B(  4-C , 13-H ) :   0.9512 B(  4-C , 14-H ) :   0.9561 
B( 15-C , 16-C ) :   0.9331 B( 15-C , 19-C ) :   0.8749 B( 15-C , 20-H ) :   0.9411 
B( 15-C , 21-H ) :   0.9586 B( 16-C , 17-C ) :   0.9283 B( 16-C , 22-H ) :   0.9403 
B( 16-C , 23-H ) :   0.9473 B( 17-C , 18-C ) :   0.9000 B( 17-C , 24-H ) :   0.9563 
B( 17-C , 25-H ) :   0.9537 B( 18-C , 19-C ) :   0.9367 B( 18-C , 26-H ) :   0.9417 
B( 18-C , 27-H ) :   0.9627 B( 19-C , 28-H ) :   0.9491 B( 19-C , 29-H ) :   0.9416 
B( 30-C , 31-C ) :   0.9033 B( 30-C , 34-C ) :   0.9098 B( 30-C , 35-H ) :   0.9467 
B( 30-C , 36-H ) :   0.9483 B( 31-C , 32-C ) :   0.9168 B( 31-C , 37-H ) :   0.9442 
B( 31-C , 38-H ) :   0.9570 B( 32-C , 33-C ) :   0.9008 B( 32-C , 39-H ) :   0.9466 
B( 32-C , 40-H ) :   0.9428 B( 33-C , 34-C ) :   0.8687 B( 33-C , 41-H ) :   0.9466 
B( 33-C , 42-H ) :   0.9525 B( 34-C , 43-H ) :   0.9455 B( 34-C , 44-H ) :   0.9573 
B( 45-C , 46-C ) :   0.8983 B( 45-C , 49-C ) :   0.9178 B( 45-C , 50-H ) :   0.9496 
B( 45-C , 51-H ) :   0.9449 B( 46-C , 47-C ) :   0.9090 B( 46-C , 52-H ) :   0.9538 
B( 46-C , 53-H ) :   0.9568 B( 47-C , 48-C ) :   0.9107 B( 47-C , 54-H ) :   0.9513 
B( 47-C , 55-H ) :   0.9534 B( 48-C , 49-C ) :   0.9021 B( 48-C , 56-H ) :   0.9512 
B( 48-C , 57-H ) :   0.9561 B( 49-C , 58-H ) :   0.9588 B( 49-C , 59-H ) :   0.9456 
B( 60-C , 61-C ) :   0.8952 B( 60-C , 64-C ) :   0.9004 B( 60-C , 65-H ) :   0.9409 
B( 60-C , 66-H ) :   0.9592 B( 61-C , 62-C ) :   0.9216 B( 61-C , 67-H ) :   0.9593 
B( 61-C , 68-H ) :   0.9439 B( 62-C , 63-C ) :   0.9129 B( 62-C , 69-H ) :   0.9499 
B( 62-C , 70-H ) :   0.9598 B( 63-C , 64-C ) :   0.8976 B( 63-C , 71-H ) :   0.9487 
B( 63-C , 72-H ) :   0.9500 B( 64-C , 73-H ) :   0.9523 B( 64-C , 74-H ) :   0.9442 
B( 75-C , 76-C ) :   0.9102 B( 75-C , 79-C ) :   0.8976 B( 75-C , 80-H ) :   0.9496 
B( 75-C , 81-H ) :   0.9437 B( 76-C , 77-C ) :   0.9245 B( 76-C , 82-H ) :   0.9563 
B( 76-C , 83-H ) :   0.9460 B( 77-C , 78-C ) :   0.9194 B( 77-C , 84-H ) :   0.9533 
B( 77-C , 85-H ) :   0.9483 B( 78-C , 79-C ) :   0.9031 B( 78-C , 86-H ) :   0.9524 
B( 78-C , 87-H ) :   0.9490 B( 79-C , 88-H ) :   0.9522 B( 79-C , 89-H ) :   0.9498 



                *******************************************
                * 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 :   -0.161105
   1 C :   -0.250497
   2 C :   -0.219668
   3 C :   -0.195620
   4 C :   -0.234672
   5 H :    0.087429
   6 H :    0.115386
   7 H :    0.104680
   8 H :    0.097420
   9 H :    0.106891
  10 H :    0.107178
  11 H :    0.106922
  12 H :    0.107421
  13 H :    0.112955
  14 H :    0.113274
  15 C :   -0.220403
  16 C :   -0.155817
  17 C :   -0.232916
  18 C :   -0.277622
  19 C :   -0.152593
  20 H :    0.117257
  21 H :    0.085355
  22 H :    0.118461
  23 H :    0.082884
  24 H :    0.103516
  25 H :    0.115476
  26 H :    0.125680
  27 H :    0.075091
  28 H :    0.097299
  29 H :    0.099389
  30 C :   -0.226460
  31 C :   -0.179885
  32 C :   -0.225430
  33 C :   -0.222887
  34 C :   -0.251526
  35 H :    0.123450
  36 H :    0.111394
  37 H :    0.116637
  38 H :    0.090399
  39 H :    0.116126
  40 H :    0.109244
  41 H :    0.114413
  42 H :    0.101682
  43 H :    0.121496
  44 H :    0.111870
  45 C :   -0.230705
  46 C :   -0.238877
  47 C :   -0.229410
  48 C :   -0.211399
  49 C :   -0.202719
  50 H :    0.112378
  51 H :    0.116505
  52 H :    0.118828
  53 H :    0.116881
  54 H :    0.114248
  55 H :    0.108075
  56 H :    0.111750
  57 H :    0.111112
  58 H :    0.100174
  59 H :    0.112893
  60 C :   -0.272631
  61 C :   -0.151462
  62 C :   -0.209505
  63 C :   -0.228503
  64 C :   -0.227859
  65 H :    0.122292
  66 H :    0.105429
  67 H :    0.077711
  68 H :    0.107966
  69 H :    0.105484
  70 H :    0.111834
  71 H :    0.107120
  72 H :    0.121225
  73 H :    0.112722
  74 H :    0.116398
  75 C :   -0.229216
  76 C :   -0.163863
  77 C :   -0.218765
  78 C :   -0.211261
  79 C :   -0.265784
  80 H :    0.102845
  81 H :    0.117932
  82 H :    0.099133
  83 H :    0.103298
  84 H :    0.110144
  85 H :    0.108600
  86 H :    0.114025
  87 H :    0.108915
  88 H :    0.106174
  89 H :    0.120294
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.235311
   1 C :   -0.278552
   2 C :   -0.275743
   3 C :   -0.277677
   4 C :   -0.266118
   5 H :    0.136571
   6 H :    0.125112
   7 H :    0.137018
   8 H :    0.127115
   9 H :    0.133164
  10 H :    0.140270
  11 H :    0.126686
  12 H :    0.148664
  13 H :    0.132662
  14 H :    0.135901
  15 C :   -0.299647
  16 C :   -0.253651
  17 C :   -0.255118
  18 C :   -0.250968
  19 C :   -0.279506
  20 H :    0.133433
  21 H :    0.150868
  22 H :    0.139020
  23 H :    0.130974
  24 H :    0.130094
  25 H :    0.120553
  26 H :    0.131271
  27 H :    0.134783
  28 H :    0.146256
  29 H :    0.132650
  30 C :   -0.279780
  31 C :   -0.282859
  32 C :   -0.261833
  33 C :   -0.268555
  34 C :   -0.255385
  35 H :    0.140476
  36 H :    0.136938
  37 H :    0.139194
  38 H :    0.139575
  39 H :    0.132615
  40 H :    0.141523
  41 H :    0.132045
  42 H :    0.122894
  43 H :    0.127341
  44 H :    0.128347
  45 C :   -0.255828
  46 C :   -0.249051
  47 C :   -0.267488
  48 C :   -0.272503
  49 C :   -0.266132
  50 H :    0.132550
  51 H :    0.130905
  52 H :    0.118453
  53 H :    0.124269
  54 H :    0.130946
  55 H :    0.139745
  56 H :    0.129509
  57 H :    0.127373
  58 H :    0.129762
  59 H :    0.133079
  60 C :   -0.273760
  61 C :   -0.276857
  62 C :   -0.250260
  63 C :   -0.250326
  64 C :   -0.278037
  65 H :    0.145959
  66 H :    0.123497
  67 H :    0.127327
  68 H :    0.143428
  69 H :    0.133249
  70 H :    0.118143
  71 H :    0.141049
  72 H :    0.129974
  73 H :    0.130694
  74 H :    0.137764
  75 C :   -0.271844
  76 C :   -0.278089
  77 C :   -0.271589
  78 C :   -0.254188
  79 C :   -0.248059
  80 H :    0.134359
  81 H :    0.135808
  82 H :    0.131969
  83 H :    0.131234
  84 H :    0.136635
  85 H :    0.133306
  86 H :    0.133261
  87 H :    0.137231
  88 H :    0.124842
  89 H :    0.124381

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.788678  s :     2.788678
      pz      :     1.003528  p :     3.028991
      px      :     1.010267
      py      :     1.015196
      dz2     :     0.079527  d :     0.375326
      dxz     :     0.095796
      dyz     :     0.054380
      dx2y2   :     0.076616
      dxy     :     0.069006
      f0      :     0.006986  f :     0.042316
      f+1     :     0.004854
      f-1     :     0.008232
      f+2     :     0.005714
      f-2     :     0.005574
      f+3     :     0.006853
      f-3     :     0.004103
  1 C s       :     2.779339  s :     2.779339
      pz      :     1.014690  p :     3.027956
      px      :     0.998600
      py      :     1.014665
      dz2     :     0.100180  d :     0.424480
      dxz     :     0.057034
      dyz     :     0.099395
      dx2y2   :     0.087272
      dxy     :     0.080599
      f0      :     0.006193  f :     0.046777
      f+1     :     0.006585
      f-1     :     0.008252
      f+2     :     0.005340
      f-2     :     0.008471
      f+3     :     0.004942
      f-3     :     0.006994
  2 C s       :     2.785863  s :     2.785863
      pz      :     1.005635  p :     3.008248
      px      :     1.006199
      py      :     0.996414
      dz2     :     0.098611  d :     0.432238
      dxz     :     0.087238
      dyz     :     0.091136
      dx2y2   :     0.100611
      dxy     :     0.054641
      f0      :     0.010438  f :     0.049394
      f+1     :     0.005199
      f-1     :     0.007303
      f+2     :     0.007826
      f-2     :     0.008952
      f+3     :     0.006047
      f-3     :     0.003629
  3 C s       :     2.768671  s :     2.768671
      pz      :     1.013941  p :     3.022082
      px      :     1.004298
      py      :     1.003843
      dz2     :     0.076957  d :     0.436323
      dxz     :     0.096948
      dyz     :     0.080568
      dx2y2   :     0.077407
      dxy     :     0.104444
      f0      :     0.005269  f :     0.050602
      f+1     :     0.008104
      f-1     :     0.007990
      f+2     :     0.008854
      f-2     :     0.006250
      f+3     :     0.006108
      f-3     :     0.008027
  4 C s       :     2.771955  s :     2.771955
      pz      :     0.992690  p :     3.025445
      px      :     1.013522
      py      :     1.019233
      dz2     :     0.092529  d :     0.420861
      dxz     :     0.062245
      dyz     :     0.112639
      dx2y2   :     0.101233
      dxy     :     0.052215
      f0      :     0.007117  f :     0.047857
      f+1     :     0.008454
      f-1     :     0.007026
      f+2     :     0.006516
      f-2     :     0.006583
      f+3     :     0.005484
      f-3     :     0.006677
  5 H s       :     0.796068  s :     0.796068
      pz      :     0.023532  p :     0.067361
      px      :     0.029447
      py      :     0.014381
  6 H s       :     0.805052  s :     0.805052
      pz      :     0.015762  p :     0.069836
      px      :     0.019429
      py      :     0.034644
  7 H s       :     0.801597  s :     0.801597
      pz      :     0.014018  p :     0.061385
      px      :     0.032798
      py      :     0.014568
  8 H s       :     0.803469  s :     0.803469
      pz      :     0.031811  p :     0.069416
      px      :     0.016453
      py      :     0.021152
  9 H s       :     0.801637  s :     0.801637
      pz      :     0.016913  p :     0.065199
      px      :     0.034319
      py      :     0.013967
 10 H s       :     0.807010  s :     0.807010
      pz      :     0.012370  p :     0.052720
      px      :     0.012278
      py      :     0.028072
 11 H s       :     0.798749  s :     0.798749
      pz      :     0.030520  p :     0.074565
      px      :     0.026975
      py      :     0.017071
 12 H s       :     0.795908  s :     0.795908
      pz      :     0.012542  p :     0.055427
      px      :     0.019204
      py      :     0.023682
 13 H s       :     0.801033  s :     0.801033
      pz      :     0.022601  p :     0.066305
      px      :     0.015234
      py      :     0.028470
 14 H s       :     0.798560  s :     0.798560
      pz      :     0.014363  p :     0.065540
      px      :     0.034981
      py      :     0.016196
 15 C s       :     2.765152  s :     2.765152
      pz      :     1.015381  p :     3.016427
      px      :     0.998072
      py      :     1.002973
      dz2     :     0.051876  d :     0.466585
      dxz     :     0.106552
      dyz     :     0.096910
      dx2y2   :     0.087538
      dxy     :     0.123709
      f0      :     0.004290  f :     0.051485
      f+1     :     0.005365
      f-1     :     0.008735
      f+2     :     0.005909
      f-2     :     0.007859
      f+3     :     0.010676
      f-3     :     0.008650
 16 C s       :     2.777544  s :     2.777544
      pz      :     1.014329  p :     3.019838
      px      :     1.007195
      py      :     0.998313
      dz2     :     0.047721  d :     0.409830
      dxz     :     0.073617
      dyz     :     0.111669
      dx2y2   :     0.081169
      dxy     :     0.095655
      f0      :     0.003706  f :     0.046439
      f+1     :     0.007074
      f-1     :     0.005767
      f+2     :     0.004174
      f-2     :     0.007465
      f+3     :     0.009773
      f-3     :     0.008479
 17 C s       :     2.775167  s :     2.775167
      pz      :     1.030249  p :     3.030140
      px      :     1.006354
      py      :     0.993537
      dz2     :     0.086220  d :     0.405429
      dxz     :     0.052453
      dyz     :     0.063009
      dx2y2   :     0.113248
      dxy     :     0.090500
      f0      :     0.007285  f :     0.044382
      f+1     :     0.002509
      f-1     :     0.004067
      f+2     :     0.006246
      f-2     :     0.007289
      f+3     :     0.008095
      f-3     :     0.008892
 18 C s       :     2.783728  s :     2.783728
      pz      :     1.018327  p :     3.025031
      px      :     1.011120
      py      :     0.995584
      dz2     :     0.068847  d :     0.398810
      dxz     :     0.076147
      dyz     :     0.092130
      dx2y2   :     0.057138
      dxy     :     0.104547
      f0      :     0.005201  f :     0.043399
      f+1     :     0.005777
      f-1     :     0.006957
      f+2     :     0.004788
      f-2     :     0.006741
      f+3     :     0.006639
      f-3     :     0.007296
 19 C s       :     2.775303  s :     2.775303
      pz      :     1.004495  p :     3.006032
      px      :     0.994490
      py      :     1.007047
      dz2     :     0.097249  d :     0.448339
      dxz     :     0.091365
      dyz     :     0.075753
      dx2y2   :     0.072317
      dxy     :     0.111655
      f0      :     0.003944  f :     0.049832
      f+1     :     0.007263
      f-1     :     0.008842
      f+2     :     0.009138
      f-2     :     0.006900
      f+3     :     0.005484
      f-3     :     0.008262
 20 H s       :     0.805346  s :     0.805346
      pz      :     0.020651  p :     0.061221
      px      :     0.020810
      py      :     0.019761
 21 H s       :     0.784081  s :     0.784081
      pz      :     0.025334  p :     0.065051
      px      :     0.019784
      py      :     0.019933
 22 H s       :     0.799999  s :     0.799999
      pz      :     0.028525  p :     0.060981
      px      :     0.013995
      py      :     0.018462
 23 H s       :     0.802411  s :     0.802411
      pz      :     0.026529  p :     0.066615
      px      :     0.018250
      py      :     0.021836
 24 H s       :     0.802376  s :     0.802376
      pz      :     0.037049  p :     0.067530
      px      :     0.015433
      py      :     0.015049
 25 H s       :     0.808040  s :     0.808040
      pz      :     0.020050  p :     0.071406
      px      :     0.035673
      py      :     0.015684
 26 H s       :     0.803366  s :     0.803366
      pz      :     0.029949  p :     0.065363
      px      :     0.017069
      py      :     0.018345
 27 H s       :     0.796981  s :     0.796981
      pz      :     0.018943  p :     0.068236
      px      :     0.025142
      py      :     0.024151
 28 H s       :     0.792791  s :     0.792791
      pz      :     0.011561  p :     0.060953
      px      :     0.027773
      py      :     0.021618
 29 H s       :     0.801343  s :     0.801343
      pz      :     0.031059  p :     0.066007
      px      :     0.018853
      py      :     0.016095
 30 C s       :     2.770250  s :     2.770250
      pz      :     1.015720  p :     3.026728
      px      :     0.993419
      py      :     1.017588
      dz2     :     0.103532  d :     0.431850
      dxz     :     0.092547
      dyz     :     0.081181
      dx2y2   :     0.066646
      dxy     :     0.087943
      f0      :     0.008181  f :     0.050953
      f+1     :     0.010434
      f-1     :     0.007009
      f+2     :     0.008436
      f-2     :     0.005015
      f+3     :     0.007189
      f-3     :     0.004689
 31 C s       :     2.763178  s :     2.763178
      pz      :     1.016342  p :     3.023302
      px      :     0.993720
      py      :     1.013239
      dz2     :     0.098843  d :     0.444631
      dxz     :     0.117074
      dyz     :     0.079616
      dx2y2   :     0.059170
      dxy     :     0.089928
      f0      :     0.009443  f :     0.051748
      f+1     :     0.009691
      f-1     :     0.006065
      f+2     :     0.007149
      f-2     :     0.009389
      f+3     :     0.006086
      f-3     :     0.003925
 32 C s       :     2.788028  s :     2.788028
      pz      :     1.001277  p :     3.019152
      px      :     0.998935
      py      :     1.018941
      dz2     :     0.079134  d :     0.408223
      dxz     :     0.091218
      dyz     :     0.076593
      dx2y2   :     0.092230
      dxy     :     0.069047
      f0      :     0.004920  f :     0.046430
      f+1     :     0.010461
      f-1     :     0.004943
      f+2     :     0.007078
      f-2     :     0.006445
      f+3     :     0.005070
      f-3     :     0.007513
 33 C s       :     2.788036  s :     2.788036
      pz      :     1.002472  p :     3.036787
      px      :     1.006957
      py      :     1.027359
      dz2     :     0.096354  d :     0.399298
      dxz     :     0.085884
      dyz     :     0.066322
      dx2y2   :     0.042435
      dxy     :     0.108304
      f0      :     0.006944  f :     0.044434
      f+1     :     0.007931
      f-1     :     0.006050
      f+2     :     0.008410
      f-2     :     0.005400
      f+3     :     0.006276
      f-3     :     0.003423
 34 C s       :     2.788611  s :     2.788611
      pz      :     0.997666  p :     3.020539
      px      :     0.985215
      py      :     1.037658
      dz2     :     0.079288  d :     0.402485
      dxz     :     0.108115
      dyz     :     0.059555
      dx2y2   :     0.079275
      dxy     :     0.076253
      f0      :     0.006429  f :     0.043750
      f+1     :     0.007827
      f-1     :     0.005236
      f+2     :     0.005861
      f-2     :     0.006605
      f+3     :     0.004908
      f-3     :     0.006884
 35 H s       :     0.800938  s :     0.800938
      pz      :     0.011703  p :     0.058586
      px      :     0.017839
      py      :     0.029043
 36 H s       :     0.795697  s :     0.795697
      pz      :     0.027826  p :     0.067365
      px      :     0.017241
      py      :     0.022299
 37 H s       :     0.798532  s :     0.798532
      pz      :     0.013644  p :     0.062274
      px      :     0.018176
      py      :     0.030454
 38 H s       :     0.792611  s :     0.792611
      pz      :     0.021670  p :     0.067814
      px      :     0.021939
      py      :     0.024205
 39 H s       :     0.801866  s :     0.801866
      pz      :     0.015263  p :     0.065519
      px      :     0.015293
      py      :     0.034963
 40 H s       :     0.802059  s :     0.802059
      pz      :     0.025300  p :     0.056418
      px      :     0.011508
      py      :     0.019611
 41 H s       :     0.804364  s :     0.804364
      pz      :     0.014370  p :     0.063591
      px      :     0.023215
      py      :     0.026006
 42 H s       :     0.804624  s :     0.804624
      pz      :     0.017263  p :     0.072482
      px      :     0.022019
      py      :     0.033200
 43 H s       :     0.806289  s :     0.806289
      pz      :     0.028301  p :     0.066370
      px      :     0.017139
      py      :     0.020930
 44 H s       :     0.803287  s :     0.803287
      pz      :     0.016279  p :     0.068366
      px      :     0.016982
      py      :     0.035105
 45 C s       :     2.784847  s :     2.784847
      pz      :     1.010399  p :     3.022804
      px      :     1.018045
      py      :     0.994359
      dz2     :     0.077140  d :     0.402887
      dxz     :     0.102313
      dyz     :     0.081693
      dx2y2   :     0.063669
      dxy     :     0.078072
      f0      :     0.010244  f :     0.045290
      f+1     :     0.005292
      f-1     :     0.007405
      f+2     :     0.006532
      f-2     :     0.004869
      f+3     :     0.004505
      f-3     :     0.006443
 46 C s       :     2.767420  s :     2.767420
      pz      :     0.996342  p :     3.036893
      px      :     1.038473
      py      :     1.002078
      dz2     :     0.077729  d :     0.400198
      dxz     :     0.092799
      dyz     :     0.099648
      dx2y2   :     0.068150
      dxy     :     0.061873
      f0      :     0.009363  f :     0.044539
      f+1     :     0.005525
      f-1     :     0.007369
      f+2     :     0.006382
      f-2     :     0.005968
      f+3     :     0.005280
      f-3     :     0.004652
 47 C s       :     2.762792  s :     2.762792
      pz      :     0.995570  p :     3.022869
      px      :     1.017548
      py      :     1.009750
      dz2     :     0.112597  d :     0.432020
      dxz     :     0.075789
      dyz     :     0.094011
      dx2y2   :     0.080871
      dxy     :     0.068752
      f0      :     0.006602  f :     0.049808
      f+1     :     0.008497
      f-1     :     0.011638
      f+2     :     0.006920
      f-2     :     0.006208
      f+3     :     0.006674
      f-3     :     0.003269
 48 C s       :     2.753408  s :     2.753408
      pz      :     0.995364  p :     3.027001
      px      :     1.022994
      py      :     1.008643
      dz2     :     0.078633  d :     0.441603
      dxz     :     0.099613
      dyz     :     0.098255
      dx2y2   :     0.073940
      dxy     :     0.091162
      f0      :     0.006128  f :     0.050491
      f+1     :     0.006014
      f-1     :     0.010821
      f+2     :     0.007032
      f-2     :     0.006848
      f+3     :     0.004255
      f-3     :     0.009393
 49 C s       :     2.763154  s :     2.763154
      pz      :     0.998786  p :     3.029463
      px      :     1.031620
      py      :     0.999057
      dz2     :     0.116116  d :     0.425066
      dxz     :     0.079747
      dyz     :     0.092064
      dx2y2   :     0.098869
      dxy     :     0.038269
      f0      :     0.007369  f :     0.048449
      f+1     :     0.009055
      f-1     :     0.009808
      f+2     :     0.006304
      f-2     :     0.007416
      f+3     :     0.003055
      f-3     :     0.005442
 50 H s       :     0.803999  s :     0.803999
      pz      :     0.016006  p :     0.063451
      px      :     0.023503
      py      :     0.023942
 51 H s       :     0.804500  s :     0.804500
      pz      :     0.021556  p :     0.064595
      px      :     0.029011
      py      :     0.014028
 52 H s       :     0.806236  s :     0.806236
      pz      :     0.022662  p :     0.075311
      px      :     0.023726
      py      :     0.028923
 53 H s       :     0.803249  s :     0.803249
      pz      :     0.021721  p :     0.072482
      px      :     0.033343
      py      :     0.017417
 54 H s       :     0.802477  s :     0.802477
      pz      :     0.015353  p :     0.066577
      px      :     0.020040
      py      :     0.031184
 55 H s       :     0.796451  s :     0.796451
      pz      :     0.015520  p :     0.063804
      px      :     0.033984
      py      :     0.014300
 56 H s       :     0.802501  s :     0.802501
      pz      :     0.028511  p :     0.067990
      px      :     0.022369
      py      :     0.017109
 57 H s       :     0.800767  s :     0.800767
      pz      :     0.019925  p :     0.071859
      px      :     0.030185
      py      :     0.021749
 58 H s       :     0.794699  s :     0.794699
      pz      :     0.018916  p :     0.075539
      px      :     0.036188
      py      :     0.020435
 59 H s       :     0.803401  s :     0.803401
      pz      :     0.014323  p :     0.063520
      px      :     0.014159
      py      :     0.035037
 60 C s       :     2.780358  s :     2.780358
      pz      :     0.997696  p :     3.020023
      px      :     0.996940
      py      :     1.025388
      dz2     :     0.121447  d :     0.426147
      dxz     :     0.100561
      dyz     :     0.066992
      dx2y2   :     0.038612
      dxy     :     0.098535
      f0      :     0.007858  f :     0.047231
      f+1     :     0.008495
      f-1     :     0.009193
      f+2     :     0.008266
      f-2     :     0.005915
      f+3     :     0.005202
      f-3     :     0.002302
 61 C s       :     2.758635  s :     2.758635
      pz      :     0.995713  p :     3.026486
      px      :     1.013513
      py      :     1.017260
      dz2     :     0.064601  d :     0.440637
      dxz     :     0.107513
      dyz     :     0.108838
      dx2y2   :     0.088311
      dxy     :     0.071374
      f0      :     0.007955  f :     0.051100
      f+1     :     0.012444
      f-1     :     0.002654
      f+2     :     0.007877
      f-2     :     0.006295
      f+3     :     0.004226
      f-3     :     0.009649
 62 C s       :     2.770884  s :     2.770884
      pz      :     0.979407  p :     3.026129
      px      :     1.017660
      py      :     1.029062
      dz2     :     0.103305  d :     0.406504
      dxz     :     0.089123
      dyz     :     0.060674
      dx2y2   :     0.050955
      dxy     :     0.102446
      f0      :     0.006714  f :     0.046743
      f+1     :     0.010563
      f-1     :     0.006295
      f+2     :     0.005693
      f-2     :     0.006092
      f+3     :     0.006907
      f-3     :     0.004478
 63 C s       :     2.803008  s :     2.803008
      pz      :     0.977121  p :     3.010317
      px      :     1.004159
      py      :     1.029037
      dz2     :     0.082309  d :     0.394520
      dxz     :     0.100213
      dyz     :     0.072078
      dx2y2   :     0.058910
      dxy     :     0.081010
      f0      :     0.007739  f :     0.042480
      f+1     :     0.008172
      f-1     :     0.004376
      f+2     :     0.006365
      f-2     :     0.005280
      f+3     :     0.005348
      f-3     :     0.005199
 64 C s       :     2.780843  s :     2.780843
      pz      :     1.000721  p :     3.035603
      px      :     1.011963
      py      :     1.022919
      dz2     :     0.071317  d :     0.414280
      dxz     :     0.098207
      dyz     :     0.091530
      dx2y2   :     0.078886
      dxy     :     0.074339
      f0      :     0.010095  f :     0.047311
      f+1     :     0.008528
      f-1     :     0.003858
      f+2     :     0.006746
      f-2     :     0.006000
      f+3     :     0.004594
      f-3     :     0.007491
 65 H s       :     0.800387  s :     0.800387
      pz      :     0.010959  p :     0.053654
      px      :     0.021353
      py      :     0.021342
 66 H s       :     0.805258  s :     0.805258
      pz      :     0.016308  p :     0.071245
      px      :     0.021777
      py      :     0.033160
 67 H s       :     0.799723  s :     0.799723
      pz      :     0.025048  p :     0.072950
      px      :     0.017606
      py      :     0.030296
 68 H s       :     0.797664  s :     0.797664
      pz      :     0.018794  p :     0.058908
      px      :     0.012565
      py      :     0.027549
 69 H s       :     0.803583  s :     0.803583
      pz      :     0.014758  p :     0.063169
      px      :     0.017653
      py      :     0.030757
 70 H s       :     0.804969  s :     0.804969
      pz      :     0.020365  p :     0.076888
      px      :     0.024779
      py      :     0.031744
 71 H s       :     0.801908  s :     0.801908
      pz      :     0.015959  p :     0.057042
      px      :     0.013357
      py      :     0.027726
 72 H s       :     0.806259  s :     0.806259
      pz      :     0.016684  p :     0.063767
      px      :     0.021462
      py      :     0.025621
 73 H s       :     0.803110  s :     0.803110
      pz      :     0.023076  p :     0.066196
      px      :     0.016169
      py      :     0.026951
 74 H s       :     0.799756  s :     0.799756
      pz      :     0.016032  p :     0.062480
      px      :     0.014822
      py      :     0.031626
 75 C s       :     2.785513  s :     2.785513
      pz      :     1.005245  p :     3.014509
      px      :     0.997999
      py      :     1.011266
      dz2     :     0.074333  d :     0.424734
      dxz     :     0.091496
      dyz     :     0.114440
      dx2y2   :     0.080017
      dxy     :     0.064449
      f0      :     0.010664  f :     0.047087
      f+1     :     0.007527
      f-1     :     0.005646
      f+2     :     0.006990
      f-2     :     0.005535
      f+3     :     0.004034
      f-3     :     0.006691
 76 C s       :     2.744751  s :     2.744751
      pz      :     1.007248  p :     3.017614
      px      :     0.998129
      py      :     1.012237
      dz2     :     0.118865  d :     0.463728
      dxz     :     0.077112
      dyz     :     0.104592
      dx2y2   :     0.120590
      dxy     :     0.042570
      f0      :     0.009163  f :     0.051995
      f+1     :     0.009473
      f-1     :     0.008248
      f+2     :     0.007324
      f-2     :     0.006975
      f+3     :     0.004512
      f-3     :     0.006300
 77 C s       :     2.755894  s :     2.755894
      pz      :     1.000704  p :     3.023864
      px      :     1.010701
      py      :     1.012459
      dz2     :     0.116488  d :     0.440202
      dxz     :     0.077861
      dyz     :     0.041502
      dx2y2   :     0.099138
      dxy     :     0.105211
      f0      :     0.005215  f :     0.051630
      f+1     :     0.006870
      f-1     :     0.006870
      f+2     :     0.009569
      f-2     :     0.007099
      f+3     :     0.007607
      f-3     :     0.008399
 78 C s       :     2.782405  s :     2.782405
      pz      :     0.989128  p :     3.017607
      px      :     1.012939
      py      :     1.015539
      dz2     :     0.088096  d :     0.408814
      dxz     :     0.100489
      dyz     :     0.062454
      dx2y2   :     0.062336
      dxy     :     0.095439
      f0      :     0.006351  f :     0.045363
      f+1     :     0.009251
      f-1     :     0.005008
      f+2     :     0.005955
      f-2     :     0.006148
      f+3     :     0.006411
      f-3     :     0.006239
 79 C s       :     2.798671  s :     2.798671
      pz      :     0.994463  p :     3.025378
      px      :     0.998584
      py      :     1.032331
      dz2     :     0.081132  d :     0.383215
      dxz     :     0.089999
      dyz     :     0.063946
      dx2y2   :     0.061387
      dxy     :     0.086751
      f0      :     0.006037  f :     0.040796
      f+1     :     0.007761
      f-1     :     0.005044
      f+2     :     0.005587
      f-2     :     0.004842
      f+3     :     0.006965
      f-3     :     0.004558
 80 H s       :     0.802716  s :     0.802716
      pz      :     0.021529  p :     0.062925
      px      :     0.015312
      py      :     0.026084
 81 H s       :     0.805606  s :     0.805606
      pz      :     0.016098  p :     0.058585
      px      :     0.013306
      py      :     0.029182
 82 H s       :     0.793317  s :     0.793317
      pz      :     0.020822  p :     0.074715
      px      :     0.018525
      py      :     0.035367
 83 H s       :     0.798679  s :     0.798679
      pz      :     0.016996  p :     0.070087
      px      :     0.036310
      py      :     0.016781
 84 H s       :     0.797083  s :     0.797083
      pz      :     0.034653  p :     0.066282
      px      :     0.014944
      py      :     0.016685
 85 H s       :     0.800587  s :     0.800587
      pz      :     0.015436  p :     0.066107
      px      :     0.018342
      py      :     0.032328
 86 H s       :     0.800210  s :     0.800210
      pz      :     0.024242  p :     0.066530
      px      :     0.021075
      py      :     0.021212
 87 H s       :     0.801346  s :     0.801346
      pz      :     0.013692  p :     0.061423
      px      :     0.016941
      py      :     0.030791
 88 H s       :     0.808375  s :     0.808375
      pz      :     0.014406  p :     0.066784
      px      :     0.019776
      py      :     0.032601
 89 H s       :     0.809528  s :     0.809528
      pz      :     0.026934  p :     0.066091
      px      :     0.019224
      py      :     0.019932


                      *****************************
                      * 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      6.1611     6.0000    -0.1611     3.9945     3.6781     0.3165
  1 C      6.2505     6.0000    -0.2505     3.9616     3.6399     0.3217
  2 C      6.2197     6.0000    -0.2197     3.9616     3.6405     0.3211
  3 C      6.1956     6.0000    -0.1956     3.9734     3.6631     0.3102
  4 C      6.2347     6.0000    -0.2347     4.0145     3.7001     0.3144
  5 H      0.9126     1.0000     0.0874     1.0153     0.9636     0.0516
  6 H      0.8846     1.0000     0.1154     0.9851     0.9363     0.0488
  7 H      0.8953     1.0000     0.1047     0.9781     0.9241     0.0539
  8 H      0.9026     1.0000     0.0974     0.9808     0.9283     0.0525
  9 H      0.8931     1.0000     0.1069     0.9799     0.9287     0.0512
 10 H      0.8928     1.0000     0.1072     0.9725     0.9168     0.0557
 11 H      0.8931     1.0000     0.1069     0.9847     0.9366     0.0482
 12 H      0.8926     1.0000     0.1074     0.9767     0.9220     0.0547
 13 H      0.8870     1.0000     0.1130     0.9798     0.9297     0.0501
 14 H      0.8867     1.0000     0.1133     0.9758     0.9247     0.0511
 15 C      6.2204     6.0000    -0.2204     3.9854     3.6660     0.3194
 16 C      6.1558     6.0000    -0.1558     4.0624     3.7452     0.3172
 17 C      6.2329     6.0000    -0.2329     4.0039     3.6806     0.3233
 18 C      6.2776     6.0000    -0.2776     4.0618     3.7311     0.3308
 19 C      6.1526     6.0000    -0.1526     3.9614     3.6443     0.3171
 20 H      0.8827     1.0000     0.1173     0.9739     0.9226     0.0513
 21 H      0.9146     1.0000     0.0854     0.9867     0.9310     0.0557
 22 H      0.8815     1.0000     0.1185     0.9758     0.9246     0.0512
 23 H      0.9171     1.0000     0.0829     0.9962     0.9449     0.0513
 24 H      0.8965     1.0000     0.1035     0.9813     0.9283     0.0530
 25 H      0.8845     1.0000     0.1155     0.9745     0.9252     0.0493
 26 H      0.8743     1.0000     0.1257     0.9706     0.9200     0.0506
 27 H      0.9249     1.0000     0.0751     1.0157     0.9632     0.0525
 28 H      0.9027     1.0000     0.0973     1.0063     0.9533     0.0530
 29 H      0.9006     1.0000     0.0994     0.9822     0.9312     0.0510
 30 C      6.2265     6.0000    -0.2265     3.9810     3.6669     0.3141
 31 C      6.1799     6.0000    -0.1799     3.9673     3.6582     0.3091
 32 C      6.2254     6.0000    -0.2254     3.9988     3.6766     0.3222
 33 C      6.2229     6.0000    -0.2229     3.9240     3.6015     0.3225
 34 C      6.2515     6.0000    -0.2515     3.9473     3.6218     0.3255
 35 H      0.8765     1.0000     0.1235     0.9724     0.9209     0.0515
 36 H      0.8886     1.0000     0.1114     0.9791     0.9294     0.0497
 37 H      0.8834     1.0000     0.1166     0.9751     0.9245     0.0506
 38 H      0.9096     1.0000     0.0904     0.9899     0.9371     0.0528
 39 H      0.8839     1.0000     0.1161     0.9818     0.9321     0.0496
 40 H      0.8908     1.0000     0.1092     0.9762     0.9217     0.0545
 41 H      0.8856     1.0000     0.1144     0.9723     0.9207     0.0516
 42 H      0.8983     1.0000     0.1017     0.9888     0.9376     0.0513
 43 H      0.8785     1.0000     0.1215     0.9726     0.9223     0.0503
 44 H      0.8881     1.0000     0.1119     0.9773     0.9260     0.0513
 45 C      6.2307     6.0000    -0.2307     3.9920     3.6715     0.3205
 46 C      6.2389     6.0000    -0.2389     3.9707     3.6557     0.3150
 47 C      6.2294     6.0000    -0.2294     3.9913     3.6805     0.3109
 48 C      6.2114     6.0000    -0.2114     3.9732     3.6631     0.3101
 49 C      6.2027     6.0000    -0.2027     3.9808     3.6685     0.3123
 50 H      0.8876     1.0000     0.1124     0.9759     0.9241     0.0517
 51 H      0.8835     1.0000     0.1165     0.9748     0.9251     0.0496
 52 H      0.8812     1.0000     0.1188     0.9734     0.9262     0.0472
 53 H      0.8831     1.0000     0.1169     0.9750     0.9262     0.0488
 54 H      0.8858     1.0000     0.1142     0.9746     0.9251     0.0495
 55 H      0.8919     1.0000     0.1081     0.9764     0.9248     0.0516
 56 H      0.8883     1.0000     0.1117     0.9753     0.9267     0.0485
 57 H      0.8889     1.0000     0.1111     0.9724     0.9234     0.0491
 58 H      0.8998     1.0000     0.1002     0.9800     0.9316     0.0485
 59 H      0.8871     1.0000     0.1129     0.9841     0.9332     0.0509
 60 C      6.2726     6.0000    -0.2726     3.9716     3.6476     0.3240
 61 C      6.1515     6.0000    -0.1515     3.9723     3.6645     0.3078
 62 C      6.2095     6.0000    -0.2095     4.0170     3.7052     0.3118
 63 C      6.2285     6.0000    -0.2285     3.9776     3.6508     0.3269
 64 C      6.2279     6.0000    -0.2279     3.9711     3.6536     0.3175
 65 H      0.8777     1.0000     0.1223     0.9713     0.9164     0.0549
 66 H      0.8946     1.0000     0.1054     0.9787     0.9276     0.0512
 67 H      0.9223     1.0000     0.0777     1.0134     0.9617     0.0516
 68 H      0.8920     1.0000     0.1080     0.9766     0.9241     0.0526
 69 H      0.8945     1.0000     0.1055     0.9822     0.9303     0.0519
 70 H      0.8882     1.0000     0.1118     0.9854     0.9390     0.0465
 71 H      0.8929     1.0000     0.1071     0.9756     0.9203     0.0553
 72 H      0.8788     1.0000     0.1212     0.9773     0.9260     0.0513
 73 H      0.8873     1.0000     0.1127     0.9771     0.9273     0.0498
 74 H      0.8836     1.0000     0.1164     0.9761     0.9247     0.0514
 75 C      6.2292     6.0000    -0.2292     3.9745     3.6535     0.3210
 76 C      6.1639     6.0000    -0.1639     3.9895     3.6896     0.2999
 77 C      6.2188     6.0000    -0.2188     4.0253     3.7191     0.3062
 78 C      6.2113     6.0000    -0.2113     4.0004     3.6845     0.3159
 79 C      6.2658     6.0000    -0.2658     3.9973     3.6693     0.3281
 80 H      0.8972     1.0000     0.1028     0.9778     0.9255     0.0523
 81 H      0.8821     1.0000     0.1179     0.9736     0.9208     0.0528
 82 H      0.9009     1.0000     0.0991     0.9842     0.9362     0.0480
 83 H      0.8967     1.0000     0.1033     0.9795     0.9307     0.0488
 84 H      0.8899     1.0000     0.1101     0.9783     0.9288     0.0495
 85 H      0.8914     1.0000     0.1086     0.9775     0.9282     0.0493
 86 H      0.8860     1.0000     0.1140     0.9771     0.9271     0.0500
 87 H      0.8911     1.0000     0.1089     0.9787     0.9266     0.0522
 88 H      0.8938     1.0000     0.1062     0.9795     0.9275     0.0519
 89 H      0.8797     1.0000     0.1203     0.9748     0.9246     0.0502

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9090 B(  0-C ,  4-C ) :   0.9168 B(  0-C ,  5-H ) :   0.9508 
B(  0-C ,  6-H ) :   0.9312 B(  1-C ,  2-C ) :   0.8926 B(  1-C ,  7-H ) :   0.9357 
B(  1-C ,  8-H ) :   0.9379 B(  2-C ,  3-C ) :   0.9148 B(  2-C ,  9-H ) :   0.9444 
B(  2-C , 10-H ) :   0.9263 B(  3-C ,  4-C ) :   0.9272 B(  3-C , 11-H ) :   0.9455 
B(  3-C , 12-H ) :   0.9317 B(  4-C , 13-H ) :   0.9368 B(  4-C , 14-H ) :   0.9434 
B( 15-C , 16-C ) :   0.9463 B( 15-C , 19-C ) :   0.8944 B( 15-C , 20-H ) :   0.9279 
B( 15-C , 21-H ) :   0.9334 B( 16-C , 17-C ) :   0.9412 B( 16-C , 22-H ) :   0.9222 
B( 16-C , 23-H ) :   0.9317 B( 17-C , 18-C ) :   0.9114 B( 17-C , 24-H ) :   0.9412 
B( 17-C , 25-H ) :   0.9378 B( 18-C , 19-C ) :   0.9384 B( 18-C , 26-H ) :   0.9263 
B( 18-C , 27-H ) :   0.9450 B( 19-C , 28-H ) :   0.9317 B( 19-C , 29-H ) :   0.9263 
B( 30-C , 31-C ) :   0.9161 B( 30-C , 34-C ) :   0.9119 B( 30-C , 35-H ) :   0.9346 
B( 30-C , 36-H ) :   0.9352 B( 31-C , 32-C ) :   0.9243 B( 31-C , 37-H ) :   0.9300 
B( 31-C , 38-H ) :   0.9465 B( 32-C , 33-C ) :   0.9084 B( 32-C , 39-H ) :   0.9350 
B( 32-C , 40-H ) :   0.9280 B( 33-C , 34-C ) :   0.8749 B( 33-C , 41-H ) :   0.9337 
B( 33-C , 42-H ) :   0.9430 B( 34-C , 43-H ) :   0.9327 B( 34-C , 44-H ) :   0.9453 
B( 45-C , 46-C ) :   0.9027 B( 45-C , 49-C ) :   0.9252 B( 45-C , 50-H ) :   0.9378 
B( 45-C , 51-H ) :   0.9332 B( 46-C , 47-C ) :   0.9153 B( 46-C , 52-H ) :   0.9428 
B( 46-C , 53-H ) :   0.9449 B( 47-C , 48-C ) :   0.9189 B( 47-C , 54-H ) :   0.9386 
B( 47-C , 55-H ) :   0.9397 B( 48-C , 49-C ) :   0.9057 B( 48-C , 56-H ) :   0.9371 
B( 48-C , 57-H ) :   0.9469 B( 49-C , 58-H ) :   0.9459 B( 49-C , 59-H ) :   0.9322 
B( 60-C , 61-C ) :   0.9068 B( 60-C , 64-C ) :   0.9029 B( 60-C , 65-H ) :   0.9243 
B( 60-C , 66-H ) :   0.9486 B( 61-C , 62-C ) :   0.9279 B( 61-C , 67-H ) :   0.9506 
B( 61-C , 68-H ) :   0.9267 B( 62-C , 63-C ) :   0.9159 B( 62-C , 69-H ) :   0.9366 
B( 62-C , 70-H ) :   0.9484 B( 63-C , 64-C ) :   0.9118 B( 63-C , 71-H ) :   0.9347 
B( 63-C , 72-H ) :   0.9353 B( 64-C , 73-H ) :   0.9425 B( 64-C , 74-H ) :   0.9300 
B( 75-C , 76-C ) :   0.9222 B( 75-C , 79-C ) :   0.9089 B( 75-C , 80-H ) :   0.9340 
B( 75-C , 81-H ) :   0.9272 B( 76-C , 77-C ) :   0.9319 B( 76-C , 82-H ) :   0.9447 
B( 76-C , 83-H ) :   0.9337 B( 77-C , 78-C ) :   0.9356 B( 77-C , 84-H ) :   0.9381 
B( 77-C , 85-H ) :   0.9342 B( 78-C , 79-C ) :   0.9153 B( 78-C , 86-H ) :   0.9399 
B( 78-C , 87-H ) :   0.9339 B( 79-C , 88-H ) :   0.9387 B( 79-C , 89-H ) :   0.9365 



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

Total time                : 1779.846 sec
Integral trafo            :   18.260 sec (  1.0%)
FC preparation            :   38.588 sec (  2.2%)
I/O of integrals          :    0.567 sec (  0.0%)
K(i,j) Operators          :   99.960 sec (  5.6%)
T(i,j) pair energies      :    8.243 sec (  0.5%)
V-calculation             :    0.121 sec (  0.0%)
V**(-1/2)                 :    0.835 sec (  0.0%)
Gamma(ia|P)               :   92.009 sec (  5.2%)
Gamma-Trafo               :    6.774 sec (  0.4%)
D(virtual)                :    2.754 sec (  0.2%)
D(internal)               :  249.743 sec ( 14.0%)
W(virtual)                :    5.504 sec (  0.3%)
W(internal)               :  593.097 sec ( 33.3%)
L(virtual)                :   87.318 sec (  4.9%)
L(internal)               :    3.492 sec (  0.2%)
G(D)                      :   21.945 sec (  1.2%)
G(Z)                      :   23.051 sec (  1.3%)
Z-Vector Solution         :   56.288 sec (  3.2%)
3-Index Derivative        :  116.654 sec (  6.6%)
2-Index Derivative        :    1.198 sec (  0.1%)
Separable Gradient (RIJ)  :   23.706 sec (  1.3%)
Separable Gradient (COSX) :  178.302 sec ( 10.0%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.279049503 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00066908  -0.03763650  -0.02787667
  1:   0.01507382   0.01630516   0.02609251
  2:  -0.00793423  -0.03360637   0.01731575
  3:  -0.01191102  -0.06815519   0.01562009
  4:  -0.01135327   0.01477140   0.00872320
  5:   0.00766780   0.00267933   0.00909870
  6:   0.00258985   0.01383679   0.00292387
  7:  -0.02109124   0.01014004  -0.00277606
  8:  -0.00541168  -0.00527701   0.01154765
  9:  -0.00447693  -0.01048677  -0.00678916
 10:   0.01476453   0.03810537  -0.01313989
 11:   0.00905128   0.01222271  -0.03921862
 12:   0.01575220   0.03373014  -0.00587700
 13:   0.00006518   0.00447416  -0.00195155
 14:  -0.00377594   0.00919901   0.00658741
 15:  -0.04111703   0.00612344  -0.01389366
 16:  -0.00464850  -0.00953677  -0.00173846
 17:  -0.01377472   0.00080204  -0.02265124
 18:   0.01089044   0.02003578   0.00388770
 19:   0.00202683  -0.03566300   0.00375632
 20:   0.00838506  -0.00692818  -0.00825421
 21:  -0.00378245   0.02576054  -0.01165648
 22:   0.00560047  -0.00656375   0.01647892
 23:   0.00215807   0.00642003  -0.00044388
 24:   0.00168176  -0.01200176  -0.00283057
 25:   0.01344464   0.00391791   0.01561427
 26:  -0.01064647   0.00177027   0.00966276
 27:   0.00091002   0.00025902   0.00073736
 28:   0.02420060   0.01840664   0.00447944
 29:   0.00628988  -0.01181049   0.00745640
 30:   0.02809378   0.02299693   0.03505833
 31:  -0.02338232  -0.01300756  -0.03124149
 32:   0.00617965   0.02856145  -0.01043695
 33:  -0.01359757  -0.02208660   0.02577744
 34:   0.02583038   0.00677706  -0.01292779
 35:   0.01609093  -0.01937366   0.00461459
 36:  -0.01647170  -0.00287068   0.00303207
 37:   0.00327190   0.00850375  -0.00894706
 38:  -0.01659050  -0.00863400  -0.01351761
 39:  -0.00029712   0.00283537  -0.00740634
 40:   0.00056248  -0.02613640   0.02132442
 41:  -0.00407987   0.01032928   0.00520988
 42:   0.00536871   0.00735075  -0.02063896
 43:  -0.00879585  -0.00412307   0.00087918
 44:  -0.00656889   0.01003585   0.00849702
 45:  -0.02288635  -0.00553009  -0.00046959
 46:   0.00904552   0.03599753  -0.01522130
 47:  -0.02631233  -0.01355414   0.01448276
 48:   0.00607264   0.01414784   0.00178544
 49:  -0.01378366   0.00265753  -0.00945562
 50:   0.00977446  -0.00694622   0.00368687
 51:  -0.00630110   0.00368568   0.00039362
 52:   0.02865504  -0.02819011   0.01566311
 53:  -0.03011289   0.00474655   0.00395415
 54:   0.00734544  -0.00342152  -0.00399841
 55:   0.00206628  -0.00477102   0.00486469
 56:   0.01471335  -0.00247939  -0.00753321
 57:  -0.02295057   0.01474266  -0.00863873
 58:   0.04708222  -0.00257252  -0.00413353
 59:  -0.00002220  -0.00882908   0.00411843
 60:   0.03790750   0.03141422   0.00609072
 61:   0.00987732   0.04568467   0.00665655
 62:   0.01027273  -0.04421628  -0.05434906
 63:  -0.02556424  -0.03166689  -0.00681874
 64:   0.00046416   0.02851670   0.01563592
 65:  -0.02827975  -0.02696010  -0.01068042
 66:   0.01321717  -0.01923681   0.00459479
 67:   0.00797860  -0.02571427   0.02095661
 68:   0.00197418  -0.01543424  -0.01129046
 69:  -0.00006427   0.00980930  -0.00156167
 70:  -0.03267460   0.03502852   0.01776232
 71:   0.00005880   0.02703065   0.01739015
 72:   0.00993443  -0.00607173   0.00229971
 73:   0.00341805   0.00184711  -0.00383119
 74:  -0.00827174  -0.01173858  -0.00243944
 75:  -0.02401064   0.00450477  -0.02988736
 76:   0.01557333   0.02668177  -0.02512968
 77:   0.01318365  -0.00788739  -0.00057687
 78:  -0.03610790   0.01117660  -0.03285104
 79:   0.00923519  -0.01143309   0.01047000
 80:   0.01127983  -0.00675876   0.01025517
 81:  -0.01210655   0.02287323   0.00997510
 82:  -0.00296240  -0.04138812   0.02640980
 83:   0.02909105   0.00022096   0.00502552
 84:  -0.00445526   0.00147243   0.00982846
 85:  -0.00084023   0.00822227  -0.00618566
 86:  -0.00552171  -0.00047273   0.00072478
 87:   0.00516563  -0.01288467   0.00815738
 88:  -0.00162903  -0.00121069   0.00879901
 89:   0.00425476   0.00647686   0.00464290

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.278955
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.279049503484
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (39.331900, 27.902056 34.592799)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.11834      -0.68802      -0.46157
Nuclear contribution   :     -0.15263       0.71497       0.35347
                        -----------------------------------------
Total Dipole Moment    :     -0.03429       0.02695      -0.10810
                        -----------------------------------------
Magnitude (a.u.)       :      0.11657
Magnitude (Debye)      :      0.29629



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002748     0.002287     0.001936 
Rotational constants in MHz :    82.392028    68.570703    58.054304 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.057106    -0.015166    -0.100481 
x,y,z [Debye]:    -0.145152    -0.038549    -0.255402 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (39.331900, 27.902056 34.592799)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.11932      -0.68769      -0.46055
Nuclear contribution   :     -0.15263       0.71497       0.35347
                        -----------------------------------------
Total Dipole Moment    :     -0.03332       0.02728      -0.10708
                        -----------------------------------------
Magnitude (a.u.)       :      0.11541
Magnitude (Debye)      :      0.29335



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002748     0.002287     0.001936 
Rotational constants in MHz :    82.392028    68.570703    58.054304 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.055846    -0.014718    -0.099922 
x,y,z [Debye]:    -0.141948    -0.037410    -0.253982 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (39.331900, 27.902056 34.592799)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.14742      -0.67781      -0.43274
Nuclear contribution   :     -0.15263       0.71497       0.35347
                        -----------------------------------------
Total Dipole Moment    :     -0.00521       0.03716      -0.07927
                        -----------------------------------------
Magnitude (a.u.)       :      0.08770
Magnitude (Debye)      :      0.22292



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002748     0.002287     0.001936 
Rotational constants in MHz :    82.392028    68.570703    58.054304 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.019939    -0.002063    -0.085381 
x,y,z [Debye]:    -0.050680    -0.005243    -0.217020 

 

Timings for individual modules:

Sum of individual times         ...     2026.461 sec (=  33.774 min)
GTO integral calculation        ...        5.503 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      237.550 sec (=   3.959 min)  11.7 %
MP2 module                      ...     1783.408 sec (=  29.723 min)  88.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 52 seconds 767 msec
