
                                 *****************
                                 * 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  19.04  21.76  17.2  #1
| 14>   C  20.57  22.07  16.98  #2
| 15>   C  20.91  23.45  17.51  #3
| 16>   C  19.57  24.03  18.09  #4
| 17>   C  18.43  23.11  17.5  #5
| 18>   H  18.91  21.13  18.1  #6
| 19>   H  18.51  21.24  16.39  #7
| 20>   H  20.94  21.89  15.97  #8
| 21>   H  21.04  21.35  17.62  #9
| 22>   H  21.11  24.23  16.76  #10
| 23>   H  21.76  23.48  18.2  #11
| 24>   H  19.38  25.01  17.65  #12
| 25>   H  19.58  24.1  19.17  #13
| 26>   H  18.14  23.48  16.48  #14
| 27>   H  17.51  23.05  18.06  #15
| 28>   C  19.04  17.78  18.61  #16
| 29>   C  18.16  17.16  17.58  #17
| 30>   C  18.64  17.53  16.17  #18
| 31>   C  20.05  18.14  16.31  #19
| 32>   C  20.26  18.39  17.86  #20
| 33>   H  19.17  17.13  19.5  #21
| 34>   H  18.44  18.56  19.06  #22
| 35>   H  17.2  17.54  17.76  #23
| 36>   H  18.23  16.08  17.68  #24
| 37>   H  17.94  18.31  15.75  #25
| 38>   H  18.58  16.68  15.46  #26
| 39>   H  20.19  18.99  15.68  #27
| 40>   H  20.82  17.47  15.97  #28
| 41>   H  20.24  19.44  18.06  #29
| 42>   H  21.22  18.05  18.25  #30
| 43>   C  18.2  22.16  11.83  #31
| 44>   C  18.83  23.24  10.97  #32
| 45>   C  19.92  23.93  11.86  #33
| 46>   C  19.95  23.23  13.24  #34
| 47>   C  19.02  21.98  13.13  #35
| 48>   H  18.2  21.21  11.43  #36
| 49>   H  17.22  22.47  12.04  #37
| 50>   H  18.06  23.95  10.64  #38
| 51>   H  19.14  22.74  10.06  #39
| 52>   H  19.57  24.94  12.09  #40
| 53>   H  20.95  23.98  11.48  #41
| 54>   H  19.62  24.01  13.92  #42
| 55>   H  20.94  22.87  13.5  #43
| 56>   H  18.55  21.75  14.05  #44
| 57>   H  19.67  21.07  13.05  #45
| 58>   C  23.38  27.91  13.38  #46
| 59>   C  24.03  27.38  14.72  #47
| 60>   C  23.12  26.26  15.3  #48
| 61>   C  21.81  26.42  14.47  #49
| 62>   C  22.15  27.07  13.13  #50
| 63>   H  24.06  27.92  12.54  #51
| 64>   H  23  28.96  13.46  #52
| 65>   H  24.13  28.2  15.42  #53
| 66>   H  25.01  27  14.48  #54
| 67>   H  22.99  26.35  16.4  #55
| 68>   H  23.59  25.27  15.14  #56
| 69>   H  21.15  27.07  15.05  #57
| 70>   H  21.27  25.52  14.29  #58
| 71>   H  21.28  27.78  12.94  #59
| 72>   H  22.21  26.36  12.32  #60
| 73>   C  16.49  26.99  18.79  #61
| 74>   C  15.96  27.84  19.96  #62
| 75>   C  15.38  26.85  20.94  #63
| 76>   C  15.79  25.42  20.58  #64
| 77>   C  16.22  25.47  19.1  #65
| 78>   H  17.45  27.34  18.58  #66
| 79>   H  16  27.26  17.83  #67
| 80>   H  15.37  28.6  19.48  #68
| 81>   H  16.8  28.36  20.38  #69
| 82>   H  14.25  26.99  20.96  #70
| 83>   H  15.61  27.12  21.92  #71
| 84>   H  14.94  24.87  20.76  #72
| 85>   H  16.64  25.17  21.21  #73
| 86>   H  15.34  25.21  18.48  #74
| 87>   H  17.12  24.89  18.83  #75
| 88>   C  16.98  25.05  14.48  #76
| 89>   C  16.83  25.96  13.2  #77
| 90>   C  17.32  27.34  13.66  #78
| 91>   C  17.73  27.33  15.16  #79
| 92>   C  17.63  25.87  15.62  #80
| 93>   H  17.59  24.16  14.35  #81
| 94>   H  15.97  24.85  14.79  #82
| 95>   H  15.9  25.98  12.7  #83
| 96>   H  17.46  25.67  12.4  #84
| 97>   H  16.61  28.15  13.43  #85
| 98>   H  18.22  27.57  13.11  #86
| 99>   H  17.07  27.88  15.87  #87
|100>   H  18.74  27.72  15.37  #88
|101>   H  17.02  25.74  16.52  #89
|102>   H  18.65  25.47  15.82  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.040000   21.760000   17.200000
  C     20.570000   22.070000   16.980000
  C     20.910000   23.450000   17.510000
  C     19.570000   24.030000   18.090000
  C     18.430000   23.110000   17.500000
  H     18.910000   21.130000   18.100000
  H     18.510000   21.240000   16.390000
  H     20.940000   21.890000   15.970000
  H     21.040000   21.350000   17.620000
  H     21.110000   24.230000   16.760000
  H     21.760000   23.480000   18.200000
  H     19.380000   25.010000   17.650000
  H     19.580000   24.100000   19.170000
  H     18.140000   23.480000   16.480000
  H     17.510000   23.050000   18.060000
  C     19.040000   17.780000   18.610000
  C     18.160000   17.160000   17.580000
  C     18.640000   17.530000   16.170000
  C     20.050000   18.140000   16.310000
  C     20.260000   18.390000   17.860000
  H     19.170000   17.130000   19.500000
  H     18.440000   18.560000   19.060000
  H     17.200000   17.540000   17.760000
  H     18.230000   16.080000   17.680000
  H     17.940000   18.310000   15.750000
  H     18.580000   16.680000   15.460000
  H     20.190000   18.990000   15.680000
  H     20.820000   17.470000   15.970000
  H     20.240000   19.440000   18.060000
  H     21.220000   18.050000   18.250000
  C     18.200000   22.160000   11.830000
  C     18.830000   23.240000   10.970000
  C     19.920000   23.930000   11.860000
  C     19.950000   23.230000   13.240000
  C     19.020000   21.980000   13.130000
  H     18.200000   21.210000   11.430000
  H     17.220000   22.470000   12.040000
  H     18.060000   23.950000   10.640000
  H     19.140000   22.740000   10.060000
  H     19.570000   24.940000   12.090000
  H     20.950000   23.980000   11.480000
  H     19.620000   24.010000   13.920000
  H     20.940000   22.870000   13.500000
  H     18.550000   21.750000   14.050000
  H     19.670000   21.070000   13.050000
  C     23.380000   27.910000   13.380000
  C     24.030000   27.380000   14.720000
  C     23.120000   26.260000   15.300000
  C     21.810000   26.420000   14.470000
  C     22.150000   27.070000   13.130000
  H     24.060000   27.920000   12.540000
  H     23.000000   28.960000   13.460000
  H     24.130000   28.200000   15.420000
  H     25.010000   27.000000   14.480000
  H     22.990000   26.350000   16.400000
  H     23.590000   25.270000   15.140000
  H     21.150000   27.070000   15.050000
  H     21.270000   25.520000   14.290000
  H     21.280000   27.780000   12.940000
  H     22.210000   26.360000   12.320000
  C     16.490000   26.990000   18.790000
  C     15.960000   27.840000   19.960000
  C     15.380000   26.850000   20.940000
  C     15.790000   25.420000   20.580000
  C     16.220000   25.470000   19.100000
  H     17.450000   27.340000   18.580000
  H     16.000000   27.260000   17.830000
  H     15.370000   28.600000   19.480000
  H     16.800000   28.360000   20.380000
  H     14.250000   26.990000   20.960000
  H     15.610000   27.120000   21.920000
  H     14.940000   24.870000   20.760000
  H     16.640000   25.170000   21.210000
  H     15.340000   25.210000   18.480000
  H     17.120000   24.890000   18.830000
  C     16.980000   25.050000   14.480000
  C     16.830000   25.960000   13.200000
  C     17.320000   27.340000   13.660000
  C     17.730000   27.330000   15.160000
  C     17.630000   25.870000   15.620000
  H     17.590000   24.160000   14.350000
  H     15.970000   24.850000   14.790000
  H     15.900000   25.980000   12.700000
  H     17.460000   25.670000   12.400000
  H     16.610000   28.150000   13.430000
  H     18.220000   27.570000   13.110000
  H     17.070000   27.880000   15.870000
  H     18.740000   27.720000   15.370000
  H     17.020000   25.740000   16.520000
  H     18.650000   25.470000   15.820000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   35.980386   41.120441   32.503290
   1 C     6.0000    0    12.011   38.871667   41.706256   32.087550
   2 C     6.0000    0    12.011   39.514173   44.314078   33.089105
   3 C     6.0000    0    12.011   36.981940   45.410119   34.185146
   4 C     6.0000    0    12.011   34.827653   43.671571   33.070207
   5 H     1.0000    0     1.008   35.734721   39.929913   34.204043
   6 H     1.0000    0     1.008   34.978831   40.137783   30.972611
   7 H     1.0000    0     1.008   39.570865   41.366105   30.178926
   8 H     1.0000    0     1.008   39.759838   40.345653   33.296974
   9 H     1.0000    0     1.008   39.892119   45.788064   31.671810
  10 H     1.0000    0     1.008   41.120441   44.370770   34.393016
  11 H     1.0000    0     1.008   36.622892   47.262051   33.353666
  12 H     1.0000    0     1.008   37.000838   45.542400   36.226050
  13 H     1.0000    0     1.008   34.279632   44.370770   31.142687
  14 H     1.0000    0     1.008   33.089105   43.558187   34.128454
  15 C     6.0000    0    12.011   35.980386   33.599331   35.167803
  16 C     6.0000    0    12.011   34.317427   32.427700   33.221385
  17 C     6.0000    0    12.011   35.224495   33.126899   30.556872
  18 C     6.0000    0    12.011   37.889009   34.279632   30.821433
  19 C     6.0000    0    12.011   38.285851   34.752064   33.750509
  20 H     1.0000    0     1.008   36.226050   32.371009   36.849660
  21 H     1.0000    0     1.008   34.846550   35.073317   36.018180
  22 H     1.0000    0     1.008   32.503290   33.145796   33.561536
  23 H     1.0000    0     1.008   34.449707   30.386796   33.410358
  24 H     1.0000    0     1.008   33.901687   34.600886   29.763187
  25 H     1.0000    0     1.008   35.111112   31.520632   29.215166
  26 H     1.0000    0     1.008   38.153571   35.885899   29.630906
  27 H     1.0000    0     1.008   39.344098   33.013516   30.178926
  28 H     1.0000    0     1.008   38.248057   36.736276   34.128454
  29 H     1.0000    0     1.008   40.099989   34.109557   34.487502
  30 C     6.0000    0    12.011   34.393016   41.876331   22.355460
  31 C     6.0000    0    12.011   35.583543   43.917235   20.730296
  32 C     6.0000    0    12.011   37.643345   45.221146   22.412152
  33 C     6.0000    0    12.011   37.700036   43.898338   25.019974
  34 C     6.0000    0    12.011   35.942591   41.536180   24.812104
  35 H     1.0000    0     1.008   34.393016   40.081091   21.599570
  36 H     1.0000    0     1.008   32.541084   42.462146   22.752303
  37 H     1.0000    0     1.008   34.128454   45.258941   20.106686
  38 H     1.0000    0     1.008   36.169358   42.972372   19.010645
  39 H     1.0000    0     1.008   36.981940   47.129770   22.846789
  40 H     1.0000    0     1.008   39.589763   45.315633   21.694056
  41 H     1.0000    0     1.008   37.076427   45.372324   26.304988
  42 H     1.0000    0     1.008   39.570865   43.218037   25.511303
  43 H     1.0000    0     1.008   35.054420   41.101543   26.550652
  44 H     1.0000    0     1.008   37.170913   39.816530   24.660926
  45 C     6.0000    0    12.011   44.181797   52.742256   25.284536
  46 C     6.0000    0    12.011   45.410119   51.740702   27.816769
  47 C     6.0000    0    12.011   43.690468   49.624208   28.912810
  48 C     6.0000    0    12.011   41.214927   49.926564   27.344337
  49 C     6.0000    0    12.011   41.857434   51.154886   24.812104
  50 H     1.0000    0     1.008   45.466811   52.761154   23.697166
  51 H     1.0000    0     1.008   43.463701   54.726469   25.435714
  52 H     1.0000    0     1.008   45.599092   53.290277   29.139577
  53 H     1.0000    0     1.008   47.262051   51.022606   27.363234
  54 H     1.0000    0     1.008   43.444804   49.794284   30.991509
  55 H     1.0000    0     1.008   44.578639   47.753379   28.610454
  56 H     1.0000    0     1.008   39.967708   51.154886   28.440378
  57 H     1.0000    0     1.008   40.194475   48.225811   27.004186
  58 H     1.0000    0     1.008   40.213372   52.496592   24.453056
  59 H     1.0000    0     1.008   41.970817   49.813181   23.281426
  60 C     6.0000    0    12.011   31.161584   51.003708   35.507954
  61 C     6.0000    0    12.011   30.160029   52.609976   37.718934
  62 C     6.0000    0    12.011   29.063988   50.739147   39.570865
  63 C     6.0000    0    12.011   29.838776   48.036838   38.890564
  64 C     6.0000    0    12.011   30.651358   48.131325   36.093769
  65 H     1.0000    0     1.008   32.975721   51.665113   35.111112
  66 H     1.0000    0     1.008   30.235618   51.513934   33.693817
  67 H     1.0000    0     1.008   29.045091   54.046167   36.811865
  68 H     1.0000    0     1.008   31.747399   53.592633   38.512619
  69 H     1.0000    0     1.008   26.928597   51.003708   39.608660
  70 H     1.0000    0     1.008   29.498625   51.249373   41.422797
  71 H     1.0000    0     1.008   28.232508   46.997489   39.230715
  72 H     1.0000    0     1.008   31.445043   47.564407   40.081091
  73 H     1.0000    0     1.008   28.988399   47.639996   34.922139
  74 H     1.0000    0     1.008   32.352111   47.035283   35.583543
  75 C     6.0000    0    12.011   32.087550   47.337640   27.363234
  76 C     6.0000    0    12.011   31.804091   49.057290   24.944385
  77 C     6.0000    0    12.011   32.730057   51.665113   25.813659
  78 C     6.0000    0    12.011   33.504844   51.646215   28.648248
  79 C     6.0000    0    12.011   33.315872   48.887215   29.517522
  80 H     1.0000    0     1.008   33.240283   45.655783   27.117570
  81 H     1.0000    0     1.008   30.178926   46.959694   27.949050
  82 H     1.0000    0     1.008   30.046646   49.095085   23.999522
  83 H     1.0000    0     1.008   32.994618   48.509270   23.432604
  84 H     1.0000    0     1.008   31.388351   53.195791   25.379022
  85 H     1.0000    0     1.008   34.430810   52.099750   24.774310
  86 H     1.0000    0     1.008   32.257625   52.685565   29.989954
  87 H     1.0000    0     1.008   35.413468   52.383208   29.045091
  88 H     1.0000    0     1.008   32.163139   48.641551   31.218276
  89 H     1.0000    0     1.008   35.243392   48.131325   29.895467

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.576515144234     0.00000000     0.00000000
 C      2   1   0     1.516871781002   110.34466170     0.00000000
 C      3   2   1     1.571114254279   105.88265646     0.38535021
 C      1   2   3     1.511489331752   104.10727007    15.51707549
 H      1   2   3     1.106254943492   109.84999805   260.72565961
 H      1   2   3     1.098817546274   117.27693411   139.83895090
 H      2   1   3     1.090596167241   115.21620779   229.95119019
 H      2   1   3     1.071867529128   102.13063280   114.30237881
 H      3   2   1     1.100409014867   116.58118180   252.27303760
 H      3   2   1     1.095216873500   114.77199374   128.07341834
 H      4   3   2     1.090917045426   109.34651593   232.96130245
 H      4   3   2     1.082312339392   112.60475447   110.04712187
 H      5   1   2     1.123120652468   102.60288195    90.35678270
 H      5   1   2     1.078702924813   113.42569648   203.80498705
 C      6   1   2     3.391091269783   132.87781843   274.41104737
 C     16   6   1     1.489865765765   106.52812314   309.79170207
 C     17  16   6     1.534731246831   110.49292623    58.89341308
 C     18  17  16     1.542660040320   107.32647920    12.96346516
 C     16   6   1     1.556598856482    64.56110548    51.16429370
 H     16   6   1     1.109729696818   134.72761246   161.39424109
 H     16   6   1     1.082081327812    47.87027719   214.21225741
 H     17  16   6     1.048045800526   105.74847393   298.81232468
 H     17  16   6     1.086876257906   108.17155169   176.55105379
 H     18  17  16     1.129070414102   108.32464853   255.28917307
 H     18  17  16     1.109143813939   112.73270198   139.62031626
 H     19  18  17     1.067239429556   112.41168614   221.41583517
 H     19  18  17     1.075825264622   112.28664861   106.51636496
 H     20  16   6     1.069065012055   106.26560228    18.40931601
 H     20  16   6     1.090550319793   113.29419293   132.97308809
 C      7   1   2     4.662199051950   131.27578916   308.20102299
 C     31   7   1     1.517530889307   131.84522957     2.40107980
 C     32  31   7     1.567258753365   106.27421280    11.09302552
 C     33  32  31     1.547675676620   108.70544858     1.20972141
 C     31   7   1     1.547514135638    28.37837311    47.92091350
 H     31   7   1     1.030776406404   101.40147320   143.44649035
 H     31   7   1     1.049094847952    85.67800419   253.49640109
 H     32  31   7     1.098134782256   109.83687622   249.81904641
 H     32  31   7     1.083605094119   105.44403840   138.00444797
 H     33  32  31     1.093389226214   107.66847524   249.50453683
 H     33  32  31     1.098999545041   118.39156510   124.98301134
 H     34  33  32     1.086139954150   103.15252913   245.16313369
 H     34  33  32     1.085034561662   112.42124080   125.00312184
 H     35  31   7     1.058395011326   121.34461041   359.04376189
 H     35  31   7     1.121160113454   109.97860825   112.60343026
 C     41  33  32     4.995978382659   111.10905422   152.70611149
 C     46  41  33     1.580822570689   104.98881318    88.97444341
 C     47  46  41     1.555281325034   108.47953640   329.72500643
 C     48  47  46     1.559038165024   102.66196103   346.72928157
 C     46  41  33     1.510297983843    26.28736847   351.34113360
 H     46  41  33     1.080786750474    91.01553933   203.94959648
 H     46  41  33     1.119508820867   126.86061293   313.75531119
 H     47  46  41     1.082774214691   109.39462196   208.51529806
 H     47  46  41     1.078146557755   107.65126355    90.11076003
 H     48  47  46     1.111305538545   112.28748622   222.83202549
 H     48  47  46     1.107519751517   109.97057535   105.85067924
 H     49  48  47     1.092931836850   106.61435787   266.30337189
 H     49  48  47     1.064894360958   115.42587441   148.10964358
 H     50  46  41     1.138902980943   107.63839991   219.19976443
 H     50  46  41     1.078795624759   116.42570386   342.00498112
 C     12   4   3     3.684033116029   119.64526703   184.17338952
 C     61  12   4     1.540227255959   143.28354607    73.54419566
 C     62  61  12     1.508940025316   105.28031718   276.10878952
 C     63  62  61     1.530555454729   110.93207608    12.20782309
 C     64  63  62     1.542011673108   105.67343744   340.61965584
 H     61  12   4     1.043168251051    52.85079159   138.77461452
 H     61  12   4     1.111125555462   102.07484219   230.54270400
 H     62  61  12     1.075220907535   103.87370038   145.79020644
 H     62  61  12     1.073498952026   107.17340317    34.78757791
 H     63  62  61     1.138815173766   108.18885628   248.19850873
 H     63  62  61     1.042209192053   110.84863554   139.69870243
 H     64  63  62     1.028299567247   103.71677473   219.75036240
 H     64  63  62     1.087152243248   106.73765710    97.95715951
 H     65  64  63     1.107429455993   107.94713264   266.56210577
 H     65  64  63     1.104219181141   116.41920950   138.56001343
 C     14   5   1     2.794727178098   160.41933620   169.56502742
 C     76  14   5     1.577656489861   160.75389141   124.07597674
 C     77  76  14     1.534959282848   104.18667971   283.25774903
 C     78  77  76     1.555056269078   111.55884921   358.68510116
 C     79  78  77     1.534014341524   106.15180040     5.75077405
 H     76  14   5     1.086784247217    52.59671505   180.50479746
 H     76  14   5     1.075267408601    94.53488945   297.65481157
 H     77  76  14     1.056077648660   118.60541346   155.31872504
 H     77  76  14     1.058772874605   113.48270479    38.58534737
 H     78  77  76     1.101408189546   113.12978513   231.20198321
 H     78  77  76     1.079536937765   107.75820750   114.45501680
 H     79  78  77     1.114540263965   117.07630819   250.36466364
 H     79  78  77     1.102859918575   115.01495884   127.40518879
 H     80  79  78     1.094988584415   113.31452465   232.53063196
 H     80  79  78     1.113732463386   109.63158544   110.95385018

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.979181868582     0.00000000     0.00000000
 C      2   1   0     2.866472246367   110.34466170     0.00000000
 C      3   2   1     2.968975665688   105.88265646     0.38535021
 C      1   2   3     2.856300891355   104.10727007    15.51707549
 H      1   2   3     2.090518877496   109.84999805   260.72565961
 H      1   2   3     2.076464233606   117.27693411   139.83895090
 H      2   1   3     2.060928078789   115.21620779   229.95119019
 H      2   1   3     2.025536081896   102.13063280   114.30237881
 H      3   2   1     2.079471673396   116.58118180   252.27303760
 H      3   2   1     2.069659948165   114.77199374   128.07341834
 H      4   3   2     2.061534450681   109.34651593   232.96130245
 H      4   3   2     2.045273912814   112.60475447   110.04712187
 H      5   1   2     2.122390448515   102.60288195    90.35678270
 H      5   1   2     2.038453107756   113.42569648   203.80498705
 C      6   1   2     6.408233795022   132.87781843   274.41104737
 C     16   6   1     2.815438273602   106.52812314   309.79170207
 C     17  16   6     2.900221745682   110.49292623    58.89341308
 C     18  17  16     2.915204993949   107.32647920    12.96346516
 C     16   6   1     2.941545539125    64.56110548    51.16429370
 H     16   6   1     2.097085209666   134.72761246   161.39424109
 H     16   6   1     2.044837364195    47.87027719   214.21225741
 H     17  16   6     1.980519538800   105.74847393   298.81232468
 H     17  16   6     2.053898468904   108.17155169   176.55105379
 H     18  17  16     2.133633868565   108.32464853   255.28917307
 H     18  17  16     2.095978051478   112.73270198   139.62031626
 H     19  18  17     2.016790241184   112.41168614   221.41583517
 H     19  18  17     2.033015118090   112.28664861   106.51636496
 H     20  16   6     2.020240092141   106.26560228    18.40931601
 H     20  16   6     2.060841439668   113.29419293   132.97308809
 C      7   1   2     8.810279390012   131.27578916   308.20102299
 C     31   7   1     2.867717780556   131.84522957     2.40107980
 C     32  31   7     2.961689824851   106.27421280    11.09302552
 C     33  32  31     2.924683172942   108.70544858     1.20972141
 C     31   7   1     2.924377904728    28.37837311    47.92091350
 H     31   7   1     1.947885113412   101.40147320   143.44649035
 H     31   7   1     1.982501951138    85.67800419   253.49640109
 H     32  31   7     2.075173996597   109.83687622   249.81904641
 H     32  31   7     2.047716865206   105.44403840   138.00444797
 H     33  32  31     2.066206195324   107.66847524   249.50453683
 H     33  32  31     2.076808161431   118.39156510   124.98301134
 H     34  33  32     2.052507056452   103.15252913   245.16313369
 H     34  33  32     2.050418167380   112.42124080   125.00312184
 H     35  31   7     2.000076712915   121.34461041   359.04376189
 H     35  31   7     2.118685566704   109.97860825   112.60343026
 C     41  33  32     9.441030914217   111.10905422   152.70611149
 C     46  41  33     2.987321724924   104.98881318    88.97444341
 C     47  46  41     2.939055765517   108.47953640   329.72500643
 C     48  47  46     2.946155164226   102.66196103   346.72928157
 C     46  41  33     2.854049570077    26.28736847   351.34113360
 H     46  41  33     2.042390967566    91.01553933   203.94959648
 H     46  41  33     2.115565075949   126.86061293   313.75531119
 H     47  46  41     2.046146730638   109.39462196   208.51529806
 H     47  46  41     2.037401726388   107.65126355    90.11076003
 H     48  47  46     2.100063118959   112.28748622   222.83202549
 H     48  47  46     2.092909018275   109.97057535   105.85067924
 H     49  48  47     2.065341854690   106.61435787   266.30337189
 H     49  48  47     2.012358703768   115.42587441   148.10964358
 H     50  46  41     2.152214727088   107.63839991   219.19976443
 H     50  46  41     2.038628285268   116.42570386   342.00498112
 C     12   4   3     6.961813657592   119.64526703   184.17338952
 C     61  12   4     2.910607697764   143.28354607    73.54419566
 C     62  61  12     2.851483400359   105.28031718   276.10878952
 C     63  62  61     2.892330642217   110.93207608    12.20782309
 C     64  63  62     2.913979757483   105.67343744   340.61965584
 H     61  12   4     1.971302306087    52.85079159   138.77461452
 H     61  12   4     2.099723000224   102.07484219   230.54270400
 H     62  61  12     2.031873048707   103.87370038   145.79020644
 H     62  61  12     2.028619024380   107.17340317    34.78757791
 H     63  62  61     2.152048795572   108.18885628   248.19850873
 H     63  62  61     1.969489947236   110.84863554   139.69870243
 H     64  63  62     1.943204565726   103.71677473   219.75036240
 H     64  63  62     2.054420005618   106.73765710    97.95715951
 H     65  64  63     2.092738384463   107.94713264   266.56210577
 H     65  64  63     2.086671844180   116.41920950   138.56001343
 C     14   5   1     5.281268985632   160.41933620   169.56502742
 C     76  14   5     2.981338699240   160.75389141   124.07597674
 C     77  76  14     2.900652671302   104.18667971   283.25774903
 C     78  77  76     2.938630471396   111.55884921   358.68510116
 C     79  78  77     2.898866990987   106.15180040     5.75077405
 H     76  14   5     2.053724593901    52.59671505   180.50479746
 H     76  14   5     2.031960922988    94.53488945   297.65481157
 H     77  76  14     1.995697532124   118.60541346   155.31872504
 H     77  76  14     2.000790771029   113.48270479    38.58534737
 H     78  77  76     2.081359839901   113.12978513   231.20198321
 H     78  77  76     2.040029163829   107.75820750   114.45501680
 H     79  78  77     2.106175864123   117.07630819   250.36466364
 H     79  78  77     2.084103210186   115.01495884   127.40518879
 H     80  79  78     2.069228544315   113.31452465   232.53063196
 H     80  79  78     2.104649342257   109.63158544   110.95385018

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     89245
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    162164
          la=0 lb=0:  31067 shell pairs
          la=1 lb=0:  28051 shell pairs
          la=1 lb=1:   6412 shell pairs
          la=2 lb=0:  10386 shell pairs
          la=2 lb=1:   4683 shell pairs
          la=2 lb=2:    888 shell pairs
          la=3 lb=0:   4720 shell pairs
          la=3 lb=1:   2121 shell pairs
          la=3 lb=2:    750 shell pairs
          la=3 lb=3:    167 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=   3085.211215136685 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 125.5 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3085.2112151367 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                        ... 4.364e-05
Time for diagonalization                   ...    0.252 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.235 sec
Total time needed                          ...    0.499 sec

Time for model grid setup =    0.886 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 (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.1 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46551
Total number of batches                      ...      782
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
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                  ...    94675
Total number of batches                      ...     1525
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1052
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                  ...   203851
Total number of batches                      ...     3232
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2265
UseSFitting                                  ... on

Time for X-Grid setup             =    4.436 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4611875099   0.000000000000 0.04026398  0.00043547  0.2329074 0.7000
  1  -1170.0843306067  -0.623143096765 0.03280284  0.00035044  0.1625393 0.7000
                               ***Turning on DIIS***
  2  -1170.4542274224  -0.369896815741 0.02457441  0.00023766  0.1205855 0.7000
  3  -1174.7966360660  -4.342408643555 0.06356399  0.00053358  0.0889672 0.0000
  4  -1171.0063103779   3.790325688074 0.00487548  0.00009248  0.0071838 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  -1171.23740688  -0.2310965011  0.000813  0.000813  0.002840  0.000044
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21433585   0.0230710276  0.000358  0.000436  0.002876  0.000040
  7  -1171.21446250  -0.0001266477  0.000104  0.000238  0.001228  0.000015
  8  -1171.21448190  -0.0000194020  0.000050  0.000035  0.000310  0.000004
  9  -1171.21448314  -0.0000012355  0.000010  0.000010  0.000058  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.648703021 Eh
New exchange energy                            =   -177.648871641 Eh
Exchange energy change after final integration =     -0.000168620 Eh
Total energy after final integration           =  -1171.214651748 Eh
Final COS-X integration done in                =    46.642 sec

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

Total Energy       :        -1171.21465175 Eh          -31870.37093 eV

Components:
Nuclear Repulsion  :         3085.21121514 Eh           83952.86525 eV
Electronic Energy  :        -4256.42586688 Eh         -115823.23618 eV
One Electron Energy:        -7723.28621285 Eh         -210161.30225 eV
Two Electron Energy:         3466.86034596 Eh           94338.06607 eV
Max COSX asymmetry :            0.00000548 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2342.13102321 Eh          -63732.62525 eV
Kinetic Energy     :         1170.91637146 Eh           31862.25431 eV
Virial Ratio       :            2.00025474


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

  Last Energy change         ...    8.9221e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.7764e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.2847e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6484e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.3883e-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     -11.217261      -305.2372 
   1   2.0000     -11.215620      -305.1925 
   2   2.0000     -11.214217      -305.1544 
   3   2.0000     -11.213803      -305.1431 
   4   2.0000     -11.212093      -305.0966 
   5   2.0000     -11.211986      -305.0936 
   6   2.0000     -11.211526      -305.0811 
   7   2.0000     -11.211403      -305.0778 
   8   2.0000     -11.211287      -305.0746 
   9   2.0000     -11.211162      -305.0712 
  10   2.0000     -11.210685      -305.0582 
  11   2.0000     -11.210006      -305.0398 
  12   2.0000     -11.209641      -305.0298 
  13   2.0000     -11.209254      -305.0193 
  14   2.0000     -11.209139      -305.0162 
  15   2.0000     -11.208450      -304.9974 
  16   2.0000     -11.208104      -304.9880 
  17   2.0000     -11.207963      -304.9842 
  18   2.0000     -11.207875      -304.9818 
  19   2.0000     -11.207105      -304.9608 
  20   2.0000     -11.206362      -304.9406 
  21   2.0000     -11.205398      -304.9144 
  22   2.0000     -11.204632      -304.8935 
  23   2.0000     -11.204383      -304.8868 
  24   2.0000     -11.203980      -304.8758 
  25   2.0000     -11.203941      -304.8747 
  26   2.0000     -11.200421      -304.7790 
  27   2.0000     -11.198276      -304.7206 
  28   2.0000     -11.195559      -304.6466 
  29   2.0000     -11.195361      -304.6413 
  30   2.0000      -1.109045       -30.1786 
  31   2.0000      -1.106322       -30.1046 
  32   2.0000      -1.105591       -30.0847 
  33   2.0000      -1.104915       -30.0663 
  34   2.0000      -1.102620       -30.0038 
  35   2.0000      -1.100112       -29.9356 
  36   2.0000      -0.971667       -26.4404 
  37   2.0000      -0.970478       -26.4080 
  38   2.0000      -0.967954       -26.3394 
  39   2.0000      -0.967300       -26.3216 
  40   2.0000      -0.963080       -26.2067 
  41   2.0000      -0.960866       -26.1465 
  42   2.0000      -0.956123       -26.0174 
  43   2.0000      -0.954441       -25.9717 
  44   2.0000      -0.953243       -25.9391 
  45   2.0000      -0.952239       -25.9117 
  46   2.0000      -0.951579       -25.8938 
  47   2.0000      -0.947133       -25.7728 
  48   2.0000      -0.782982       -21.3060 
  49   2.0000      -0.782546       -21.2941 
  50   2.0000      -0.781111       -21.2551 
  51   2.0000      -0.780247       -21.2316 
  52   2.0000      -0.774479       -21.0746 
  53   2.0000      -0.771198       -20.9854 
  54   2.0000      -0.770202       -20.9582 
  55   2.0000      -0.768415       -20.9096 
  56   2.0000      -0.766160       -20.8483 
  57   2.0000      -0.761778       -20.7290 
  58   2.0000      -0.759060       -20.6551 
  59   2.0000      -0.758203       -20.6317 
  60   2.0000      -0.668581       -18.1930 
  61   2.0000      -0.658635       -17.9224 
  62   2.0000      -0.654970       -17.8226 
  63   2.0000      -0.654238       -17.8027 
  64   2.0000      -0.651660       -17.7326 
  65   2.0000      -0.648867       -17.6566 
  66   2.0000      -0.644250       -17.5309 
  67   2.0000      -0.638453       -17.3732 
  68   2.0000      -0.636727       -17.3262 
  69   2.0000      -0.633954       -17.2508 
  70   2.0000      -0.632461       -17.2101 
  71   2.0000      -0.629840       -17.1388 
  72   2.0000      -0.592692       -16.1280 
  73   2.0000      -0.581546       -15.8247 
  74   2.0000      -0.579116       -15.7585 
  75   2.0000      -0.576621       -15.6907 
  76   2.0000      -0.574424       -15.6309 
  77   2.0000      -0.571611       -15.5543 
  78   2.0000      -0.566349       -15.4111 
  79   2.0000      -0.564046       -15.3485 
  80   2.0000      -0.562301       -15.3010 
  81   2.0000      -0.558343       -15.1933 
  82   2.0000      -0.556784       -15.1509 
  83   2.0000      -0.554416       -15.0864 
  84   2.0000      -0.494793       -13.4640 
  85   2.0000      -0.491997       -13.3879 
  86   2.0000      -0.488288       -13.2870 
  87   2.0000      -0.486236       -13.2312 
  88   2.0000      -0.484320       -13.1790 
  89   2.0000      -0.483527       -13.1574 
  90   2.0000      -0.480379       -13.0718 
  91   2.0000      -0.479110       -13.0373 
  92   2.0000      -0.478744       -13.0273 
  93   2.0000      -0.477421       -12.9913 
  94   2.0000      -0.471905       -12.8412 
  95   2.0000      -0.469165       -12.7666 
  96   2.0000      -0.468730       -12.7548 
  97   2.0000      -0.467422       -12.7192 
  98   2.0000      -0.465727       -12.6731 
  99   2.0000      -0.463554       -12.6140 
 100   2.0000      -0.460183       -12.5222 
 101   2.0000      -0.460035       -12.5182 
 102   2.0000      -0.458147       -12.4668 
 103   2.0000      -0.457211       -12.4413 
 104   2.0000      -0.454820       -12.3763 
 105   2.0000      -0.453796       -12.3484 
 106   2.0000      -0.452316       -12.3081 
 107   2.0000      -0.449583       -12.2338 
 108   2.0000      -0.447337       -12.1727 
 109   2.0000      -0.446840       -12.1591 
 110   2.0000      -0.445312       -12.1175 
 111   2.0000      -0.442523       -12.0417 
 112   2.0000      -0.440830       -11.9956 
 113   2.0000      -0.439441       -11.9578 
 114   2.0000      -0.438620       -11.9354 
 115   2.0000      -0.436518       -11.8783 
 116   2.0000      -0.434702       -11.8288 
 117   2.0000      -0.431013       -11.7285 
 118   2.0000      -0.428129       -11.6500 
 119   2.0000      -0.424926       -11.5628 
 120   0.0000       0.114836         3.1248 
 121   0.0000       0.126126         3.4321 
 122   0.0000       0.128679         3.5015 
 123   0.0000       0.135100         3.6762 
 124   0.0000       0.140045         3.8108 
 125   0.0000       0.148624         4.0443 
 126   0.0000       0.149719         4.0741 
 127   0.0000       0.153543         4.1781 
 128   0.0000       0.157510         4.2861 
 129   0.0000       0.160048         4.3551 
 130   0.0000       0.167452         4.5566 
 131   0.0000       0.170146         4.6299 
 132   0.0000       0.172119         4.6836 
 133   0.0000       0.173476         4.7205 
 134   0.0000       0.179017         4.8713 
 135   0.0000       0.179468         4.8836 
 136   0.0000       0.184208         5.0126 
 137   0.0000       0.187732         5.1084 
 138   0.0000       0.189190         5.1481 
 139   0.0000       0.190031         5.1710 
 140   0.0000       0.191892         5.2217 
 141   0.0000       0.196208         5.3391 
 142   0.0000       0.197290         5.3685 
 143   0.0000       0.201215         5.4753 
 144   0.0000       0.202531         5.5111 
 145   0.0000       0.206777         5.6267 
 146   0.0000       0.209605         5.7036 
 147   0.0000       0.212186         5.7739 
 148   0.0000       0.213696         5.8150 
 149   0.0000       0.221069         6.0156 
 150   0.0000       0.224468         6.1081 
 151   0.0000       0.225913         6.1474 
 152   0.0000       0.230192         6.2638 
 153   0.0000       0.231675         6.3042 
 154   0.0000       0.236096         6.4245 
 155   0.0000       0.238653         6.4941 
 156   0.0000       0.244188         6.6447 
 157   0.0000       0.248037         6.7494 
 158   0.0000       0.251659         6.8480 
 159   0.0000       0.253803         6.9063 
 160   0.0000       0.255338         6.9481 
 161   0.0000       0.261205         7.1078 
 162   0.0000       0.262547         7.1443 
 163   0.0000       0.264264         7.1910 
 164   0.0000       0.270478         7.3601 
 165   0.0000       0.271821         7.3966 
 166   0.0000       0.274059         7.4575 
 167   0.0000       0.276459         7.5228 
 168   0.0000       0.277545         7.5524 
 169   0.0000       0.278402         7.5757 
 170   0.0000       0.282178         7.6785 
 171   0.0000       0.286080         7.7846 
 172   0.0000       0.287681         7.8282 
 173   0.0000       0.291132         7.9221 
 174   0.0000       0.292705         7.9649 
 175   0.0000       0.293466         7.9856 
 176   0.0000       0.294349         8.0096 
 177   0.0000       0.295931         8.0527 
 178   0.0000       0.297385         8.0923 
 179   0.0000       0.300487         8.1767 
 180   0.0000       0.302792         8.2394 
 181   0.0000       0.304857         8.2956 
 182   0.0000       0.312076         8.4920 
 183   0.0000       0.312374         8.5001 
 184   0.0000       0.314319         8.5531 
 185   0.0000       0.316754         8.6193 
 186   0.0000       0.320049         8.7090 
 187   0.0000       0.323167         8.7938 
 188   0.0000       0.323919         8.8143 
 189   0.0000       0.324983         8.8432 
 190   0.0000       0.326650         8.8886 
 191   0.0000       0.333333         9.0705 
 192   0.0000       0.337655         9.1881 
 193   0.0000       0.341382         9.2895 
 194   0.0000       0.343132         9.3371 
 195   0.0000       0.344536         9.3753 
 196   0.0000       0.349594         9.5129 
 197   0.0000       0.350611         9.5406 
 198   0.0000       0.352483         9.5915 
 199   0.0000       0.354148         9.6369 
 200   0.0000       0.356833         9.7099 
 201   0.0000       0.359806         9.7908 
 202   0.0000       0.368311        10.0223 
 203   0.0000       0.372812        10.1447 
 204   0.0000       0.374182        10.1820 
 205   0.0000       0.375944        10.2300 
 206   0.0000       0.380032        10.3412 
 207   0.0000       0.382590        10.4108 
 208   0.0000       0.383887        10.4461 
 209   0.0000       0.389679        10.6037 
 210   0.0000       0.392651        10.6846 
 211   0.0000       0.394455        10.7337 
 212   0.0000       0.399033        10.8583 
 213   0.0000       0.401204        10.9173 
 214   0.0000       0.404540        11.0081 
 215   0.0000       0.409276        11.1370 
 216   0.0000       0.413210        11.2440 
 217   0.0000       0.416094        11.3225 
 218   0.0000       0.420421        11.4402 
 219   0.0000       0.422359        11.4930 
 220   0.0000       0.427575        11.6349 
 221   0.0000       0.430974        11.7274 
 222   0.0000       0.433041        11.7836 
 223   0.0000       0.437417        11.9027 
 224   0.0000       0.446954        12.1622 
 225   0.0000       0.450839        12.2680 
 226   0.0000       0.451956        12.2984 
 227   0.0000       0.456275        12.4159 
 228   0.0000       0.461587        12.5604 
 229   0.0000       0.464011        12.6264 
 230   0.0000       0.467769        12.7286 
 231   0.0000       0.470113        12.7924 
 232   0.0000       0.474446        12.9103 
 233   0.0000       0.476536        12.9672 
 234   0.0000       0.480350        13.0710 
 235   0.0000       0.483151        13.1472 
 236   0.0000       0.488777        13.3003 
 237   0.0000       0.497933        13.5494 
 238   0.0000       0.498593        13.5674 
 239   0.0000       0.505601        13.7581 
 240   0.0000       0.510138        13.8816 
 241   0.0000       0.514351        13.9962 
 242   0.0000       0.515569        14.0293 
 243   0.0000       0.517293        14.0763 
 244   0.0000       0.522555        14.2195 
 245   0.0000       0.524837        14.2815 
 246   0.0000       0.527881        14.3644 
 247   0.0000       0.530454        14.4344 
 248   0.0000       0.534707        14.5501 
 249   0.0000       0.536884        14.6094 
 250   0.0000       0.539146        14.6709 
 251   0.0000       0.540005        14.6943 
 252   0.0000       0.541287        14.7292 
 253   0.0000       0.544583        14.8189 
 254   0.0000       0.549350        14.9486 
 255   0.0000       0.549661        14.9570 
 256   0.0000       0.552373        15.0308 
 257   0.0000       0.553004        15.0480 
 258   0.0000       0.555024        15.1030 
 259   0.0000       0.559474        15.2241 
 260   0.0000       0.560976        15.2649 
 261   0.0000       0.565689        15.3932 
 262   0.0000       0.565979        15.4011 
 263   0.0000       0.569748        15.5036 
 264   0.0000       0.572548        15.5798 
 265   0.0000       0.575684        15.6652 
 266   0.0000       0.577030        15.7018 
 267   0.0000       0.579278        15.7630 
 268   0.0000       0.584991        15.9184 
 269   0.0000       0.587452        15.9854 
 270   0.0000       0.589227        16.0337 
 271   0.0000       0.590202        16.0602 
 272   0.0000       0.591584        16.0978 
 273   0.0000       0.593315        16.1449 
 274   0.0000       0.594667        16.1817 
 275   0.0000       0.597825        16.2676 
 276   0.0000       0.600558        16.3420 
 277   0.0000       0.602826        16.4037 
 278   0.0000       0.604209        16.4414 
 279   0.0000       0.606610        16.5067 
 280   0.0000       0.607677        16.5357 
 281   0.0000       0.608391        16.5552 
 282   0.0000       0.610548        16.6139 
 283   0.0000       0.612140        16.6572 
 284   0.0000       0.614003        16.7079 
 285   0.0000       0.615890        16.7592 
 286   0.0000       0.618787        16.8380 
 287   0.0000       0.621073        16.9002 
 288   0.0000       0.625045        17.0083 
 289   0.0000       0.625848        17.0302 
 290   0.0000       0.627361        17.0714 
 291   0.0000       0.628725        17.1085 
 292   0.0000       0.630831        17.1658 
 293   0.0000       0.633742        17.2450 
 294   0.0000       0.634308        17.2604 
 295   0.0000       0.636944        17.3321 
 296   0.0000       0.642127        17.4732 
 297   0.0000       0.644358        17.5339 
 298   0.0000       0.646063        17.5803 
 299   0.0000       0.648424        17.6445 
 300   0.0000       0.653227        17.7752 
 301   0.0000       0.654003        17.7963 
 302   0.0000       0.655720        17.8431 
 303   0.0000       0.658840        17.9279 
 304   0.0000       0.660167        17.9641 
 305   0.0000       0.663339        18.0504 
 306   0.0000       0.666718        18.1423 
 307   0.0000       0.668957        18.2033 
 308   0.0000       0.670906        18.2563 
 309   0.0000       0.675470        18.3805 
 310   0.0000       0.677838        18.4449 
 311   0.0000       0.678546        18.4642 
 312   0.0000       0.680073        18.5057 
 313   0.0000       0.684883        18.6366 
 314   0.0000       0.686567        18.6824 
 315   0.0000       0.689828        18.7712 
 316   0.0000       0.692414        18.8415 
 317   0.0000       0.694422        18.8962 
 318   0.0000       0.695784        18.9333 
 319   0.0000       0.698032        18.9944 
 320   0.0000       0.702986        19.1292 
 321   0.0000       0.705200        19.1895 
 322   0.0000       0.706517        19.2253 
 323   0.0000       0.709360        19.3027 
 324   0.0000       0.711808        19.3693 
 325   0.0000       0.715667        19.4743 
 326   0.0000       0.717473        19.5234 
 327   0.0000       0.723529        19.6882 
 328   0.0000       0.725277        19.7358 
 329   0.0000       0.725656        19.7461 
 330   0.0000       0.728251        19.8167 
 331   0.0000       0.731725        19.9113 
 332   0.0000       0.734312        19.9817 
 333   0.0000       0.737741        20.0750 
 334   0.0000       0.738067        20.0838 
 335   0.0000       0.742289        20.1987 
 336   0.0000       0.745252        20.2793 
 337   0.0000       0.747433        20.3387 
 338   0.0000       0.750877        20.4324 
 339   0.0000       0.753637        20.5075 
 340   0.0000       0.760826        20.7031 
 341   0.0000       0.762522        20.7493 
 342   0.0000       0.765692        20.8355 
 343   0.0000       0.766301        20.8521 
 344   0.0000       0.772147        21.0112 
 345   0.0000       0.774815        21.0838 
 346   0.0000       0.781171        21.2567 
 347   0.0000       0.782078        21.2814 
 348   0.0000       0.787311        21.4238 
 349   0.0000       0.791081        21.5264 
 350   0.0000       0.796838        21.6831 
 351   0.0000       0.799702        21.7610 
 352   0.0000       0.806011        21.9327 
 353   0.0000       0.809904        22.0386 
 354   0.0000       0.812909        22.1204 
 355   0.0000       0.816338        22.2137 
 356   0.0000       0.822125        22.3711 
 357   0.0000       0.831791        22.6342 
 358   0.0000       0.834280        22.7019 
 359   0.0000       0.838725        22.8229 
 360   0.0000       0.841307        22.8931 
 361   0.0000       0.842562        22.9273 
 362   0.0000       0.853956        23.2373 
 363   0.0000       0.855371        23.2758 
 364   0.0000       0.861490        23.4423 
 365   0.0000       0.864321        23.5194 
 366   0.0000       0.869376        23.6569 
 367   0.0000       0.870292        23.6818 
 368   0.0000       0.873438        23.7675 
 369   0.0000       0.875177        23.8148 
 370   0.0000       0.882271        24.0078 
 371   0.0000       0.887481        24.1496 
 372   0.0000       0.890600        24.2344 
 373   0.0000       0.897959        24.4347 
 374   0.0000       0.900359        24.5000 
 375   0.0000       0.905590        24.6424 
 376   0.0000       0.910821        24.7847 
 377   0.0000       0.914966        24.8975 
 378   0.0000       0.922373        25.0990 
 379   0.0000       0.924191        25.1485 
 380   0.0000       0.928459        25.2647 
 381   0.0000       0.936658        25.4878 
 382   0.0000       0.942503        25.6468 
 383   0.0000       0.948930        25.8217 
 384   0.0000       0.957117        26.0445 
 385   0.0000       0.958237        26.0750 
 386   0.0000       0.961613        26.1668 
 387   0.0000       0.967106        26.3163 
 388   0.0000       0.970470        26.4078 
 389   0.0000       0.979387        26.6505 
 390   0.0000       0.985219        26.8092 
 391   0.0000       0.991509        26.9803 
 392   0.0000       1.001253        27.2455 
 393   0.0000       1.011306        27.5190 
 394   0.0000       1.030756        28.0483 
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 880   0.0000       3.289982        89.5250 
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 938   0.0000       3.506475        95.4160 
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 998   0.0000       3.736496       101.6752 
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 1027   0.0000       3.859046       105.0100 
 1028   0.0000       3.860313       105.0444 
 1029   0.0000       3.862100       105.0931 
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 1054   0.0000       4.007321       109.0448 
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 1056   0.0000       4.019246       109.3692 
 1057   0.0000       4.026717       109.5726 
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 1064   0.0000       4.065174       110.6190 
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 1066   0.0000       4.079344       111.0046 
 1067   0.0000       4.083779       111.1253 
 1068   0.0000       4.089080       111.2695 
 1069   0.0000       4.096736       111.4778 
 1070   0.0000       4.102468       111.6338 
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 1073   0.0000       4.121737       112.1582 
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 1076   0.0000       4.161598       113.2428 
 1077   0.0000       4.166961       113.3888 
 1078   0.0000       4.167842       113.4128 
 1079   0.0000       4.172183       113.5309 
 1080   0.0000       4.175956       113.6335 
 1081   0.0000       4.179537       113.7310 
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 1083   0.0000       4.193712       114.1167 
 1084   0.0000       4.196536       114.1936 
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 1086   0.0000       4.214004       114.6689 
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 1088   0.0000       4.218838       114.8004 
 1089   0.0000       4.224623       114.9578 
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 1091   0.0000       4.231310       115.1398 
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 1096   0.0000       4.248804       115.6158 
 1097   0.0000       4.254380       115.7676 
 1098   0.0000       4.258701       115.8851 
 1099   0.0000       4.263602       116.0185 
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 1106   0.0000       4.295299       116.8810 
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 1120   0.0000       4.360337       118.6508 
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 1123   0.0000       4.378324       119.1403 
 1124   0.0000       4.388827       119.4261 
 1125   0.0000       4.391640       119.5026 
 1126   0.0000       4.398013       119.6760 
 1127   0.0000       4.399561       119.7181 
 1128   0.0000       4.405396       119.8769 
 1129   0.0000       4.406116       119.8965 
 1130   0.0000       4.412281       120.0643 
 1131   0.0000       4.415435       120.1501 
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 1133   0.0000       4.434266       120.6625 
 1134   0.0000       4.450676       121.1090 
 1135   0.0000       4.463770       121.4654 
 1136   0.0000       4.468908       121.6052 
 1137   0.0000       4.472623       121.7062 
 1138   0.0000       4.475476       121.7839 
 1139   0.0000       4.480174       121.9117 
 1140   0.0000       4.486930       122.0956 
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 1145   0.0000       4.520931       123.0208 
 1146   0.0000       4.532022       123.3226 
 1147   0.0000       4.536737       123.4509 
 1148   0.0000       4.541992       123.5939 
 1149   0.0000       4.544972       123.6750 
 1150   0.0000       4.549874       123.8084 
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 1153   0.0000       4.573727       124.4575 
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 1155   0.0000       4.582255       124.6895 
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 1157   0.0000       4.590734       124.9202 
 1158   0.0000       4.601869       125.2232 
 1159   0.0000       4.606211       125.3414 
 1160   0.0000       4.609549       125.4322 
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 1167   0.0000       4.645728       126.4167 
 1168   0.0000       4.649756       126.5263 
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 1180   0.0000       4.758045       129.4730 
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 1184   0.0000       4.778844       130.0390 
 1185   0.0000       4.783583       130.1679 
 1186   0.0000       4.786642       130.2511 
 1187   0.0000       4.789540       130.3300 
 1188   0.0000       4.813562       130.9837 
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 1194   0.0000       4.867510       132.4517 
 1195   0.0000       4.873379       132.6114 
 1196   0.0000       4.874966       132.6546 
 1197   0.0000       4.883978       132.8998 
 1198   0.0000       4.885382       132.9380 
 1199   0.0000       4.885875       132.9514 
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 1204   0.0000       4.933123       134.2371 
 1205   0.0000       4.945819       134.5826 
 1206   0.0000       4.993229       135.8727 
 1207   0.0000       4.995779       135.9421 
 1208   0.0000       5.006127       136.2236 
 1209   0.0000       5.030875       136.8971 
 1210   0.0000       5.048620       137.3799 
 1211   0.0000       5.055821       137.5759 
 1212   0.0000       5.057837       137.6307 
 1213   0.0000       5.064038       137.7995 
 1214   0.0000       5.094233       138.6211 
 1215   0.0000       5.101456       138.8177 
 1216   0.0000       5.115492       139.1996 
 1217   0.0000       5.125588       139.4744 
 1218   0.0000       5.137508       139.7987 
 1219   0.0000       5.147466       140.0697 
 1220   0.0000       5.161281       140.4456 
 1221   0.0000       5.179010       140.9280 
 1222   0.0000       5.192113       141.2846 
 1223   0.0000       5.200513       141.5131 
 1224   0.0000       5.204010       141.6083 
 1225   0.0000       5.207262       141.6968 
 1226   0.0000       5.228137       142.2649 
 1227   0.0000       5.234335       142.4335 
 1228   0.0000       5.236038       142.4798 
 1229   0.0000       5.247666       142.7963 
 1230   0.0000       5.261449       143.1713 
 1231   0.0000       5.267664       143.3404 
 1232   0.0000       5.267860       143.3458 
 1233   0.0000       5.275719       143.5596 
 1234   0.0000       5.281346       143.7127 
 1235   0.0000       5.284751       143.8054 
 1236   0.0000       5.293140       144.0337 
 1237   0.0000       5.294503       144.0708 
 1238   0.0000       5.307758       144.4314 
 1239   0.0000       5.312110       144.5499 
 1240   0.0000       5.327852       144.9782 
 1241   0.0000       5.342669       145.3814 
 1242   0.0000       5.348018       145.5270 
 1243   0.0000       5.350927       145.6061 
 1244   0.0000       5.353931       145.6879 
 1245   0.0000       5.363576       145.9503 
 1246   0.0000       5.372278       146.1871 
 1247   0.0000       5.384539       146.5207 
 1248   0.0000       5.401539       146.9834 
 1249   0.0000       5.405487       147.0908 
 1250   0.0000       5.416593       147.3930 
 1251   0.0000       5.418405       147.4423 
 1252   0.0000       5.425209       147.6275 
 1253   0.0000       5.432422       147.8237 
 1254   0.0000       5.436764       147.9419 
 1255   0.0000       5.436772       147.9421 
 1256   0.0000       5.446762       148.2139 
 1257   0.0000       5.460863       148.5976 
 1258   0.0000       5.465788       148.7316 
 1259   0.0000       5.480870       149.1421 
 1260   0.0000      23.304935       634.1595 
 1261   0.0000      23.344959       635.2486 
 1262   0.0000      23.372073       635.9864 
 1263   0.0000      23.384528       636.3254 
 1264   0.0000      23.410877       637.0424 
 1265   0.0000      23.463323       638.4695 
 1266   0.0000      23.552473       640.8954 
 1267   0.0000      23.586371       641.8178 
 1268   0.0000      23.595712       642.0720 
 1269   0.0000      23.612230       642.5215 
 1270   0.0000      23.618893       642.7028 
 1271   0.0000      23.625496       642.8824 
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 1273   0.0000      23.647452       643.4799 
 1274   0.0000      23.665018       643.9579 
 1275   0.0000      23.671846       644.1437 
 1276   0.0000      23.677746       644.3042 
 1277   0.0000      23.685798       644.5233 
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 1280   0.0000      23.712688       645.2551 
 1281   0.0000      23.722456       645.5209 
 1282   0.0000      23.725679       645.6085 
 1283   0.0000      23.739082       645.9733 
 1284   0.0000      23.744139       646.1109 
 1285   0.0000      23.751967       646.3239 
 1286   0.0000      23.763518       646.6382 
 1287   0.0000      23.784368       647.2055 
 1288   0.0000      23.793031       647.4413 
 1289   0.0000      23.820740       648.1953 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.203546
   1 C :   -0.191558
   2 C :   -0.096858
   3 C :   -0.231717
   4 C :   -0.080335
   5 H :    0.074482
   6 H :    0.093519
   7 H :    0.095751
   8 H :    0.078966
   9 H :    0.054208
  10 H :    0.097626
  11 H :    0.089874
  12 H :    0.095700
  13 H :    0.028941
  14 H :    0.102782
  15 C :   -0.210490
  16 C :   -0.099252
  17 C :   -0.199879
  18 C :   -0.156678
  19 C :   -0.123075
  20 H :    0.094238
  21 H :    0.067185
  22 H :    0.072078
  23 H :    0.070802
  24 H :    0.073441
  25 H :    0.091232
  26 H :    0.087699
  27 H :    0.084136
  28 H :    0.054654
  29 H :    0.094100
  30 C :   -0.107988
  31 C :   -0.188885
  32 C :   -0.142555
  33 C :   -0.202800
  34 C :   -0.194293
  35 H :    0.084117
  36 H :    0.083020
  37 H :    0.087300
  38 H :    0.092153
  39 H :    0.079879
  40 H :    0.096173
  41 H :    0.064628
  42 H :    0.087849
  43 H :    0.088306
  44 H :    0.079653
  45 C :   -0.185402
  46 C :   -0.124025
  47 C :   -0.212977
  48 C :   -0.132229
  49 C :   -0.133545
  50 H :    0.090316
  51 H :    0.079608
  52 H :    0.084560
  53 H :    0.083234
  54 H :    0.094410
  55 H :    0.082915
  56 H :    0.063949
  57 H :    0.045692
  58 H :    0.067846
  59 H :    0.092581
  60 C :   -0.251188
  61 C :   -0.121699
  62 C :   -0.191449
  63 C :   -0.089388
  64 C :   -0.117577
  65 H :    0.096711
  66 H :    0.068977
  67 H :    0.087197
  68 H :    0.070802
  69 H :    0.072611
  70 H :    0.084995
  71 H :    0.078953
  72 H :    0.080627
  73 H :    0.081543
  74 H :    0.045299
  75 C :   -0.143929
  76 C :   -0.183376
  77 C :   -0.133275
  78 C :   -0.190863
  79 C :   -0.095821
  80 H :    0.062709
  81 H :    0.085529
  82 H :    0.099091
  83 H :    0.060941
  84 H :    0.089097
  85 H :    0.077834
  86 H :    0.083429
  87 H :    0.081678
  88 H :    0.045161
  89 H :    0.053863
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.247439
   1 C :   -0.237773
   2 C :   -0.237840
   3 C :   -0.231722
   4 C :   -0.254456
   5 H :    0.121936
   6 H :    0.116795
   7 H :    0.118585
   8 H :    0.122753
   9 H :    0.130140
  10 H :    0.119747
  11 H :    0.118469
  12 H :    0.111977
  13 H :    0.137470
  14 H :    0.115325
  15 C :   -0.252087
  16 C :   -0.252869
  17 C :   -0.237966
  18 C :   -0.227540
  19 C :   -0.219400
  20 H :    0.121500
  21 H :    0.119335
  22 H :    0.119040
  23 H :    0.125024
  24 H :    0.123632
  25 H :    0.120924
  26 H :    0.112490
  27 H :    0.116295
  28 H :    0.114765
  29 H :    0.116159
  30 C :   -0.237444
  31 C :   -0.232743
  32 C :   -0.232638
  33 C :   -0.250186
  34 C :   -0.237301
  35 H :    0.113798
  36 H :    0.117302
  37 H :    0.121010
  38 H :    0.120578
  39 H :    0.122527
  40 H :    0.119269
  41 H :    0.115054
  42 H :    0.117355
  43 H :    0.108882
  44 H :    0.124612
  45 C :   -0.239174
  46 C :   -0.225811
  47 C :   -0.237396
  48 C :   -0.247903
  49 C :   -0.254415
  50 H :    0.115607
  51 H :    0.126934
  52 H :    0.117775
  53 H :    0.117185
  54 H :    0.119880
  55 H :    0.120206
  56 H :    0.123696
  57 H :    0.114601
  58 H :    0.133024
  59 H :    0.116062
  60 C :   -0.246585
  61 C :   -0.244329
  62 C :   -0.246650
  63 C :   -0.228374
  64 C :   -0.234601
  65 H :    0.108092
  66 H :    0.117554
  67 H :    0.120999
  68 H :    0.118521
  69 H :    0.127235
  70 H :    0.111769
  71 H :    0.113964
  72 H :    0.125662
  73 H :    0.128053
  74 H :    0.129028
  75 C :   -0.230328
  76 C :   -0.230048
  77 C :   -0.234862
  78 C :   -0.242008
  79 C :   -0.256276
  80 H :    0.120435
  81 H :    0.122798
  82 H :    0.111167
  83 H :    0.113591
  84 H :    0.120279
  85 H :    0.121850
  86 H :    0.121948
  87 H :    0.118166
  88 H :    0.128404
  89 H :    0.120932

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.777856  s :     2.777856
      pz      :     1.015054  p :     3.025862
      px      :     0.992552
      py      :     1.018256
      dz2     :     0.040294  d :     0.403262
      dxz     :     0.067413
      dyz     :     0.111534
      dx2y2   :     0.095061
      dxy     :     0.088961
      f0      :     0.003712  f :     0.040459
      f+1     :     0.003970
      f-1     :     0.004987
      f+2     :     0.004713
      f-2     :     0.005120
      f+3     :     0.006975
      f-3     :     0.010982
  1 C s       :     2.769827  s :     2.769827
      pz      :     1.023692  p :     3.034252
      px      :     0.993441
      py      :     1.017119
      dz2     :     0.063120  d :     0.393890
      dxz     :     0.066072
      dyz     :     0.074186
      dx2y2   :     0.088391
      dxy     :     0.102122
      f0      :     0.003894  f :     0.039804
      f+1     :     0.003556
      f-1     :     0.003995
      f+2     :     0.006080
      f-2     :     0.007318
      f+3     :     0.007742
      f-3     :     0.007219
  2 C s       :     2.775025  s :     2.775025
      pz      :     1.026722  p :     3.030636
      px      :     0.995450
      py      :     1.008464
      dz2     :     0.037308  d :     0.392047
      dxz     :     0.081639
      dyz     :     0.091344
      dx2y2   :     0.102303
      dxy     :     0.079453
      f0      :     0.003174  f :     0.040132
      f+1     :     0.004038
      f-1     :     0.007040
      f+2     :     0.005494
      f-2     :     0.003449
      f+3     :     0.009813
      f-3     :     0.007125
  3 C s       :     2.786702  s :     2.786702
      pz      :     1.025765  p :     3.031189
      px      :     0.996711
      py      :     1.008714
      dz2     :     0.097577  d :     0.376873
      dxz     :     0.065379
      dyz     :     0.036789
      dx2y2   :     0.097555
      dxy     :     0.079573
      f0      :     0.004843  f :     0.036958
      f+1     :     0.004319
      f-1     :     0.001258
      f+2     :     0.007368
      f-2     :     0.006883
      f+3     :     0.006425
      f-3     :     0.005862
  4 C s       :     2.776282  s :     2.776282
      pz      :     1.010550  p :     3.032455
      px      :     0.997883
      py      :     1.024022
      dz2     :     0.059616  d :     0.405681
      dxz     :     0.077952
      dyz     :     0.078203
      dx2y2   :     0.103180
      dxy     :     0.086731
      f0      :     0.004587  f :     0.040038
      f+1     :     0.003020
      f-1     :     0.006201
      f+2     :     0.005204
      f-2     :     0.004115
      f+3     :     0.007953
      f-3     :     0.008958
  5 H s       :     0.821621  s :     0.821621
      pz      :     0.026359  p :     0.056443
      px      :     0.011667
      py      :     0.018417
  6 H s       :     0.825291  s :     0.825291
      pz      :     0.024332  p :     0.057914
      px      :     0.016963
      py      :     0.016619
  7 H s       :     0.822173  s :     0.822173
      pz      :     0.031668  p :     0.059242
      px      :     0.014857
      py      :     0.012717
  8 H s       :     0.814651  s :     0.814651
      pz      :     0.021671  p :     0.062596
      px      :     0.017879
      py      :     0.023046
  9 H s       :     0.811247  s :     0.811247
      pz      :     0.022238  p :     0.058613
      px      :     0.013424
      py      :     0.022951
 10 H s       :     0.821735  s :     0.821735
      pz      :     0.021783  p :     0.058518
      px      :     0.025318
      py      :     0.011417
 11 H s       :     0.820679  s :     0.820679
      pz      :     0.016966  p :     0.060851
      px      :     0.013599
      py      :     0.030286
 12 H s       :     0.826961  s :     0.826961
      pz      :     0.035281  p :     0.061062
      px      :     0.012652
      py      :     0.013129
 13 H s       :     0.807152  s :     0.807152
      pz      :     0.029223  p :     0.055378
      px      :     0.012108
      py      :     0.014047
 14 H s       :     0.822347  s :     0.822347
      pz      :     0.019355  p :     0.062329
      px      :     0.029671
      py      :     0.013302
 15 C s       :     2.766650  s :     2.766650
      pz      :     0.996493  p :     3.026743
      px      :     1.008899
      py      :     1.021352
      dz2     :     0.073115  d :     0.415196
      dxz     :     0.090900
      dyz     :     0.103570
      dx2y2   :     0.066459
      dxy     :     0.081151
      f0      :     0.006309  f :     0.043498
      f+1     :     0.008577
      f-1     :     0.005260
      f+2     :     0.006715
      f-2     :     0.005679
      f+3     :     0.008013
      f-3     :     0.002945
 16 C s       :     2.756202  s :     2.756202
      pz      :     1.006124  p :     3.026078
      px      :     1.012496
      py      :     1.007458
      dz2     :     0.125565  d :     0.425295
      dxz     :     0.088417
      dyz     :     0.075298
      dx2y2   :     0.100774
      dxy     :     0.035241
      f0      :     0.006552  f :     0.045294
      f+1     :     0.008839
      f-1     :     0.009239
      f+2     :     0.006458
      f-2     :     0.007024
      f+3     :     0.001517
      f-3     :     0.005666
 17 C s       :     2.782424  s :     2.782424
      pz      :     1.001541  p :     3.018121
      px      :     1.004309
      py      :     1.012270
      dz2     :     0.071621  d :     0.397353
      dxz     :     0.085892
      dyz     :     0.099360
      dx2y2   :     0.059931
      dxy     :     0.080549
      f0      :     0.009142  f :     0.040069
      f+1     :     0.006435
      f-1     :     0.003793
      f+2     :     0.006033
      f-2     :     0.004750
      f+3     :     0.006144
      f-3     :     0.003772
 18 C s       :     2.774967  s :     2.774967
      pz      :     0.989959  p :     3.035846
      px      :     1.012423
      py      :     1.033464
      dz2     :     0.079200  d :     0.378945
      dxz     :     0.078581
      dyz     :     0.086058
      dx2y2   :     0.056455
      dxy     :     0.078650
      f0      :     0.007951  f :     0.037781
      f+1     :     0.006717
      f-1     :     0.004014
      f+2     :     0.005488
      f-2     :     0.004278
      f+3     :     0.004803
      f-3     :     0.004530
 19 C s       :     2.779042  s :     2.779042
      pz      :     0.989801  p :     3.030744
      px      :     1.009695
      py      :     1.031247
      dz2     :     0.095531  d :     0.372647
      dxz     :     0.090291
      dyz     :     0.059537
      dx2y2   :     0.085831
      dxy     :     0.041456
      f0      :     0.005136  f :     0.036967
      f+1     :     0.007513
      f-1     :     0.006679
      f+2     :     0.004925
      f-2     :     0.005155
      f+3     :     0.002278
      f-3     :     0.005282
 20 H s       :     0.822150  s :     0.822150
      pz      :     0.024890  p :     0.056350
      px      :     0.011347
      py      :     0.020113
 21 H s       :     0.820526  s :     0.820526
      pz      :     0.016365  p :     0.060139
      px      :     0.019670
      py      :     0.024104
 22 H s       :     0.816085  s :     0.816085
      pz      :     0.015455  p :     0.064875
      px      :     0.031941
      py      :     0.017480
 23 H s       :     0.816862  s :     0.816862
      pz      :     0.012836  p :     0.058114
      px      :     0.012624
      py      :     0.032653
 24 H s       :     0.823797  s :     0.823797
      pz      :     0.013223  p :     0.052571
      px      :     0.018327
      py      :     0.021020
 25 H s       :     0.823036  s :     0.823036
      pz      :     0.020031  p :     0.056040
      px      :     0.011218
      py      :     0.024791
 26 H s       :     0.824028  s :     0.824028
      pz      :     0.020975  p :     0.063482
      px      :     0.014106
      py      :     0.028401
 27 H s       :     0.822095  s :     0.822095
      pz      :     0.015292  p :     0.061610
      px      :     0.023783
      py      :     0.022535
 28 H s       :     0.820630  s :     0.820630
      pz      :     0.014389  p :     0.064605
      px      :     0.014390
      py      :     0.035826
 29 H s       :     0.824347  s :     0.824347
      pz      :     0.014683  p :     0.059494
      px      :     0.029172
      py      :     0.015639
 30 C s       :     2.752466  s :     2.752466
      pz      :     1.004637  p :     3.035224
      px      :     1.015085
      py      :     1.015502
      dz2     :     0.091534  d :     0.407116
      dxz     :     0.073855
      dyz     :     0.091521
      dx2y2   :     0.098518
      dxy     :     0.051688
      f0      :     0.007660  f :     0.042638
      f+1     :     0.006950
      f-1     :     0.005039
      f+2     :     0.006453
      f-2     :     0.006733
      f+3     :     0.003459
      f-3     :     0.006344
 31 C s       :     2.772535  s :     2.772535
      pz      :     1.006645  p :     3.028971
      px      :     1.010673
      py      :     1.011653
      dz2     :     0.074473  d :     0.390801
      dxz     :     0.076448
      dyz     :     0.089842
      dx2y2   :     0.057371
      dxy     :     0.092667
      f0      :     0.004056  f :     0.040435
      f+1     :     0.005712
      f-1     :     0.007984
      f+2     :     0.006864
      f-2     :     0.005289
      f+3     :     0.004979
      f-3     :     0.005552
 32 C s       :     2.781257  s :     2.781257
      pz      :     1.007369  p :     3.028378
      px      :     1.011062
      py      :     1.009947
      dz2     :     0.094765  d :     0.383941
      dxz     :     0.087711
      dyz     :     0.069317
      dx2y2   :     0.088318
      dxy     :     0.043831
      f0      :     0.008295  f :     0.039062
      f+1     :     0.005502
      f-1     :     0.006468
      f+2     :     0.004923
      f-2     :     0.005802
      f+3     :     0.005338
      f-3     :     0.002734
 33 C s       :     2.777854  s :     2.777854
      pz      :     1.013216  p :     3.040617
      px      :     1.019384
      py      :     1.008017
      dz2     :     0.073113  d :     0.391856
      dxz     :     0.059934
      dyz     :     0.110417
      dx2y2   :     0.078110
      dxy     :     0.070282
      f0      :     0.007611  f :     0.039859
      f+1     :     0.005554
      f-1     :     0.004936
      f+2     :     0.004724
      f-2     :     0.006799
      f+3     :     0.003472
      f-3     :     0.006763
 34 C s       :     2.776151  s :     2.776151
      pz      :     1.013083  p :     3.030973
      px      :     1.020302
      py      :     0.997588
      dz2     :     0.097304  d :     0.391434
      dxz     :     0.079633
      dyz     :     0.059932
      dx2y2   :     0.054986
      dxy     :     0.099578
      f0      :     0.005985  f :     0.038744
      f+1     :     0.005385
      f-1     :     0.007241
      f+2     :     0.003702
      f-2     :     0.005405
      f+3     :     0.006391
      f-3     :     0.004634
 35 H s       :     0.817421  s :     0.817421
      pz      :     0.019014  p :     0.068781
      px      :     0.016221
      py      :     0.033545
 36 H s       :     0.817373  s :     0.817373
      pz      :     0.016007  p :     0.065325
      px      :     0.032543
      py      :     0.016775
 37 H s       :     0.821564  s :     0.821564
      pz      :     0.013867  p :     0.057426
      px      :     0.022955
      py      :     0.020605
 38 H s       :     0.818942  s :     0.818942
      pz      :     0.027543  p :     0.060480
      px      :     0.014399
      py      :     0.018537
 39 H s       :     0.818552  s :     0.818552
      pz      :     0.013894  p :     0.058922
      px      :     0.014630
      py      :     0.030398
 40 H s       :     0.822579  s :     0.822579
      pz      :     0.014326  p :     0.058151
      px      :     0.031636
      py      :     0.012189
 41 H s       :     0.824015  s :     0.824015
      pz      :     0.021343  p :     0.060931
      px      :     0.014885
      py      :     0.024704
 42 H s       :     0.822763  s :     0.822763
      pz      :     0.013599  p :     0.059882
      px      :     0.030837
      py      :     0.015446
 43 H s       :     0.824570  s :     0.824570
      pz      :     0.031542  p :     0.066547
      px      :     0.018814
      py      :     0.016192
 44 H s       :     0.821189  s :     0.821189
      pz      :     0.011677  p :     0.054199
      px      :     0.018722
      py      :     0.023800
 45 C s       :     2.779223  s :     2.779223
      pz      :     1.001103  p :     3.025035
      px      :     1.015621
      py      :     1.008311
      dz2     :     0.080767  d :     0.394756
      dxz     :     0.110521
      dyz     :     0.045134
      dx2y2   :     0.088511
      dxy     :     0.069823
      f0      :     0.005554  f :     0.040160
      f+1     :     0.005683
      f-1     :     0.006286
      f+2     :     0.004487
      f-2     :     0.005862
      f+3     :     0.008028
      f-3     :     0.004260
 46 C s       :     2.782850  s :     2.782850
      pz      :     1.002491  p :     3.028520
      px      :     1.008639
      py      :     1.017390
      dz2     :     0.075410  d :     0.376996
      dxz     :     0.059446
      dyz     :     0.099793
      dx2y2   :     0.079576
      dxy     :     0.062772
      f0      :     0.005886  f :     0.037445
      f+1     :     0.006528
      f-1     :     0.004705
      f+2     :     0.005815
      f-2     :     0.004550
      f+3     :     0.003418
      f-3     :     0.006543
 47 C s       :     2.788723  s :     2.788723
      pz      :     1.004688  p :     3.029602
      px      :     1.010129
      py      :     1.014784
      dz2     :     0.110291  d :     0.381133
      dxz     :     0.064373
      dyz     :     0.031589
      dx2y2   :     0.080988
      dxy     :     0.093892
      f0      :     0.004211  f :     0.037938
      f+1     :     0.005586
      f-1     :     0.003321
      f+2     :     0.006108
      f-2     :     0.007218
      f+3     :     0.006451
      f-3     :     0.005043
 48 C s       :     2.769861  s :     2.769861
      pz      :     1.010307  p :     3.030814
      px      :     1.000692
      py      :     1.019815
      dz2     :     0.090276  d :     0.407067
      dxz     :     0.106075
      dyz     :     0.072238
      dx2y2   :     0.040540
      dxy     :     0.097937
      f0      :     0.007831  f :     0.040161
      f+1     :     0.007400
      f-1     :     0.004252
      f+2     :     0.005474
      f-2     :     0.007169
      f+3     :     0.004866
      f-3     :     0.003169
 49 C s       :     2.771308  s :     2.771308
      pz      :     1.007691  p :     3.022223
      px      :     1.004653
      py      :     1.009880
      dz2     :     0.079764  d :     0.417438
      dxz     :     0.072342
      dyz     :     0.105940
      dx2y2   :     0.066599
      dxy     :     0.092792
      f0      :     0.007626  f :     0.043446
      f+1     :     0.007143
      f-1     :     0.005632
      f+2     :     0.006226
      f-2     :     0.005185
      f+3     :     0.006443
      f-3     :     0.005192
 50 H s       :     0.823721  s :     0.823721
      pz      :     0.026283  p :     0.060672
      px      :     0.021180
      py      :     0.013209
 51 H s       :     0.818858  s :     0.818858
      pz      :     0.010942  p :     0.054209
      px      :     0.014225
      py      :     0.029041
 52 H s       :     0.821855  s :     0.821855
      pz      :     0.021724  p :     0.060371
      px      :     0.013122
      py      :     0.025524
 53 H s       :     0.821646  s :     0.821646
      pz      :     0.014479  p :     0.061169
      px      :     0.030930
      py      :     0.015760
 54 H s       :     0.823973  s :     0.823973
      pz      :     0.033169  p :     0.056146
      px      :     0.011501
      py      :     0.011477
 55 H s       :     0.823224  s :     0.823224
      pz      :     0.012144  p :     0.056570
      px      :     0.015666
      py      :     0.028760
 56 H s       :     0.818123  s :     0.818123
      pz      :     0.017945  p :     0.058181
      px      :     0.019904
      py      :     0.020332
 57 H s       :     0.821282  s :     0.821282
      pz      :     0.014603  p :     0.064117
      px      :     0.019289
      py      :     0.030225
 58 H s       :     0.816435  s :     0.816435
      pz      :     0.010499  p :     0.050541
      px      :     0.021739
      py      :     0.018302
 59 H s       :     0.823338  s :     0.823338
      pz      :     0.025178  p :     0.060600
      px      :     0.012560
      py      :     0.022862
 60 C s       :     2.774211  s :     2.774211
      pz      :     0.999116  p :     3.034110
      px      :     1.039532
      py      :     0.995462
      dz2     :     0.093620  d :     0.398693
      dxz     :     0.061592
      dyz     :     0.088344
      dx2y2   :     0.081837
      dxy     :     0.073299
      f0      :     0.005096  f :     0.039571
      f+1     :     0.005765
      f-1     :     0.006963
      f+2     :     0.005575
      f-2     :     0.005903
      f+3     :     0.005631
      f-3     :     0.004639
 61 C s       :     2.761343  s :     2.761343
      pz      :     1.007152  p :     3.030999
      px      :     1.021971
      py      :     1.001877
      dz2     :     0.082836  d :     0.408722
      dxz     :     0.077800
      dyz     :     0.106242
      dx2y2   :     0.044584
      dxy     :     0.097260
      f0      :     0.009884  f :     0.043265
      f+1     :     0.002867
      f-1     :     0.007035
      f+2     :     0.008962
      f-2     :     0.006105
      f+3     :     0.003592
      f-3     :     0.004821
 62 C s       :     2.762640  s :     2.762640
      pz      :     1.010892  p :     3.017329
      px      :     1.001587
      py      :     1.004850
      dz2     :     0.112843  d :     0.423797
      dxz     :     0.031168
      dyz     :     0.093454
      dx2y2   :     0.114059
      dxy     :     0.072274
      f0      :     0.004777  f :     0.042884
      f+1     :     0.005180
      f-1     :     0.007794
      f+2     :     0.005681
      f-2     :     0.006549
      f+3     :     0.007955
      f-3     :     0.004947
 63 C s       :     2.762895  s :     2.762895
      pz      :     1.002892  p :     3.029755
      px      :     1.016429
      py      :     1.010434
      dz2     :     0.085937  d :     0.394118
      dxz     :     0.086838
      dyz     :     0.082479
      dx2y2   :     0.053997
      dxy     :     0.084868
      f0      :     0.006678  f :     0.041606
      f+1     :     0.004850
      f-1     :     0.009174
      f+2     :     0.006777
      f-2     :     0.003517
      f+3     :     0.003717
      f-3     :     0.006893
 64 C s       :     2.786058  s :     2.786058
      pz      :     1.014293  p :     3.032593
      px      :     1.015228
      py      :     1.003072
      dz2     :     0.080602  d :     0.377636
      dxz     :     0.083608
      dyz     :     0.082780
      dx2y2   :     0.054554
      dxy     :     0.076091
      f0      :     0.006577  f :     0.038315
      f+1     :     0.004469
      f-1     :     0.008419
      f+2     :     0.006486
      f-2     :     0.003616
      f+3     :     0.003459
      f-3     :     0.005289
 65 H s       :     0.822957  s :     0.822957
      pz      :     0.017395  p :     0.068951
      px      :     0.033960
      py      :     0.017595
 66 H s       :     0.826359  s :     0.826359
      pz      :     0.026428  p :     0.056088
      px      :     0.017098
      py      :     0.012562
 67 H s       :     0.817046  s :     0.817046
      pz      :     0.018883  p :     0.061955
      px      :     0.019661
      py      :     0.023411
 68 H s       :     0.820401  s :     0.820401
      pz      :     0.016388  p :     0.061078
      px      :     0.027009
      py      :     0.017682
 69 H s       :     0.821889  s :     0.821889
      pz      :     0.011035  p :     0.050877
      px      :     0.029625
      py      :     0.010217
 70 H s       :     0.821064  s :     0.821064
      pz      :     0.033321  p :     0.067167
      px      :     0.017574
      py      :     0.016272
 71 H s       :     0.816614  s :     0.816614
      pz      :     0.015792  p :     0.069422
      px      :     0.031353
      py      :     0.022277
 72 H s       :     0.815690  s :     0.815690
      pz      :     0.019497  p :     0.058648
      px      :     0.025352
      py      :     0.013799
 73 H s       :     0.815526  s :     0.815526
      pz      :     0.018240  p :     0.056420
      px      :     0.025336
      py      :     0.012844
 74 H s       :     0.810661  s :     0.810661
      pz      :     0.012629  p :     0.060312
      px      :     0.028871
      py      :     0.018811
 75 C s       :     2.777793  s :     2.777793
      pz      :     0.999387  p :     3.032993
      px      :     1.024809
      py      :     1.008797
      dz2     :     0.101716  d :     0.380877
      dxz     :     0.067365
      dyz     :     0.084211
      dx2y2   :     0.063974
      dxy     :     0.063610
      f0      :     0.007365  f :     0.038664
      f+1     :     0.005015
      f-1     :     0.006623
      f+2     :     0.007777
      f-2     :     0.004834
      f+3     :     0.004897
      f-3     :     0.002152
 76 C s       :     2.766363  s :     2.766363
      pz      :     0.994390  p :     3.041816
      px      :     1.040116
      py      :     1.007311
      dz2     :     0.064541  d :     0.382600
      dxz     :     0.093291
      dyz     :     0.090276
      dx2y2   :     0.077736
      dxy     :     0.056756
      f0      :     0.006337  f :     0.039269
      f+1     :     0.004272
      f-1     :     0.007424
      f+2     :     0.004915
      f-2     :     0.006228
      f+3     :     0.005727
      f-3     :     0.004366
 77 C s       :     2.774118  s :     2.774118
      pz      :     0.997945  p :     3.022648
      px      :     1.021868
      py      :     1.002835
      dz2     :     0.087294  d :     0.398137
      dxz     :     0.081076
      dyz     :     0.088821
      dx2y2   :     0.056394
      dxy     :     0.084551
      f0      :     0.006309  f :     0.039959
      f+1     :     0.004139
      f-1     :     0.009004
      f+2     :     0.007485
      f-2     :     0.004181
      f+3     :     0.004173
      f-3     :     0.004668
 78 C s       :     2.780345  s :     2.780345
      pz      :     0.998335  p :     3.028904
      px      :     1.017771
      py      :     1.012797
      dz2     :     0.088323  d :     0.392912
      dxz     :     0.072537
      dyz     :     0.098030
      dx2y2   :     0.057332
      dxy     :     0.076691
      f0      :     0.006117  f :     0.039848
      f+1     :     0.005425
      f-1     :     0.008603
      f+2     :     0.004476
      f-2     :     0.006145
      f+3     :     0.004661
      f-3     :     0.004421
 79 C s       :     2.776443  s :     2.776443
      pz      :     1.006469  p :     3.033853
      px      :     1.009021
      py      :     1.018363
      dz2     :     0.082111  d :     0.404493
      dxz     :     0.067734
      dyz     :     0.088033
      dx2y2   :     0.085654
      dxy     :     0.080960
      f0      :     0.004959  f :     0.041488
      f+1     :     0.005175
      f-1     :     0.007697
      f+2     :     0.007505
      f-2     :     0.004346
      f+3     :     0.005779
      f-3     :     0.006027
 80 H s       :     0.817995  s :     0.817995
      pz      :     0.012650  p :     0.061570
      px      :     0.020727
      py      :     0.028193
 81 H s       :     0.815472  s :     0.815472
      pz      :     0.015574  p :     0.061730
      px      :     0.032080
      py      :     0.014076
 82 H s       :     0.823165  s :     0.823165
      pz      :     0.019591  p :     0.065668
      px      :     0.032120
      py      :     0.013958
 83 H s       :     0.821271  s :     0.821271
      pz      :     0.025577  p :     0.065138
      px      :     0.023640
      py      :     0.015920
 84 H s       :     0.822637  s :     0.822637
      pz      :     0.012527  p :     0.057084
      px      :     0.021108
      py      :     0.023449
 85 H s       :     0.817538  s :     0.817538
      pz      :     0.018386  p :     0.060612
      px      :     0.028141
      py      :     0.014085
 86 H s       :     0.821979  s :     0.821979
      pz      :     0.020123  p :     0.056072
      px      :     0.019327
      py      :     0.016622
 87 H s       :     0.824573  s :     0.824573
      pz      :     0.012003  p :     0.057261
      px      :     0.030724
      py      :     0.014534
 88 H s       :     0.811677  s :     0.811677
      pz      :     0.027837  p :     0.059918
      px      :     0.019770
      py      :     0.012311
 89 H s       :     0.823138  s :     0.823138
      pz      :     0.012235  p :     0.055930
      px      :     0.029437
      py      :     0.014258


                      *****************************
                      * 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      6.2035     6.0000    -0.2035     3.8997     3.8997    -0.0000
  1 C      6.1916     6.0000    -0.1916     3.9495     3.9495    -0.0000
  2 C      6.0969     6.0000    -0.0969     3.8680     3.8680    -0.0000
  3 C      6.2317     6.0000    -0.2317     3.9081     3.9081    -0.0000
  4 C      6.0803     6.0000    -0.0803     3.8499     3.8499    -0.0000
  5 H      0.9255     1.0000     0.0745     0.9714     0.9714    -0.0000
  6 H      0.9065     1.0000     0.0935     0.9723     0.9723    -0.0000
  7 H      0.9042     1.0000     0.0958     0.9722     0.9722     0.0000
  8 H      0.9210     1.0000     0.0790     0.9783     0.9783     0.0000
  9 H      0.9458     1.0000     0.0542     0.9982     0.9982    -0.0000
 10 H      0.9024     1.0000     0.0976     0.9755     0.9755    -0.0000
 11 H      0.9101     1.0000     0.0899     0.9659     0.9659    -0.0000
 12 H      0.9043     1.0000     0.0957     0.9724     0.9724     0.0000
 13 H      0.9711     1.0000     0.0289     0.9903     0.9903     0.0000
 14 H      0.8972     1.0000     0.1028     0.9730     0.9730     0.0000
 15 C      6.2105     6.0000    -0.2105     3.9127     3.9127     0.0000
 16 C      6.0993     6.0000    -0.0993     3.8725     3.8725    -0.0000
 17 C      6.1999     6.0000    -0.1999     3.9209     3.9209     0.0000
 18 C      6.1567     6.0000    -0.1567     3.8813     3.8813    -0.0000
 19 C      6.1231     6.0000    -0.1231     3.8836     3.8836     0.0000
 20 H      0.9058     1.0000     0.0942     0.9730     0.9730     0.0000
 21 H      0.9328     1.0000     0.0672     0.9713     0.9713    -0.0000
 22 H      0.9279     1.0000     0.0721     0.9801     0.9801    -0.0000
 23 H      0.9292     1.0000     0.0708     0.9765     0.9765    -0.0000
 24 H      0.9266     1.0000     0.0734     0.9729     0.9729    -0.0000
 25 H      0.9088     1.0000     0.0912     0.9745     0.9745    -0.0000
 26 H      0.9123     1.0000     0.0877     0.9776     0.9776    -0.0000
 27 H      0.9159     1.0000     0.0841     0.9740     0.9740    -0.0000
 28 H      0.9453     1.0000     0.0547     0.9801     0.9801     0.0000
 29 H      0.9059     1.0000     0.0941     0.9743     0.9743     0.0000
 30 C      6.1080     6.0000    -0.1080     3.8895     3.8895    -0.0000
 31 C      6.1889     6.0000    -0.1889     3.9278     3.9278     0.0000
 32 C      6.1426     6.0000    -0.1426     3.8811     3.8811    -0.0000
 33 C      6.2028     6.0000    -0.2028     3.8232     3.8232     0.0000
 34 C      6.1943     6.0000    -0.1943     3.8669     3.8669    -0.0000
 35 H      0.9159     1.0000     0.0841     0.9782     0.9782    -0.0000
 36 H      0.9170     1.0000     0.0830     0.9753     0.9753     0.0000
 37 H      0.9127     1.0000     0.0873     0.9751     0.9751     0.0000
 38 H      0.9078     1.0000     0.0922     0.9769     0.9769     0.0000
 39 H      0.9201     1.0000     0.0799     0.9735     0.9735    -0.0000
 40 H      0.9038     1.0000     0.0962     0.9734     0.9734    -0.0000
 41 H      0.9354     1.0000     0.0646     0.9771     0.9771     0.0000
 42 H      0.9122     1.0000     0.0878     0.9760     0.9760     0.0000
 43 H      0.9117     1.0000     0.0883     0.9776     0.9776     0.0000
 44 H      0.9203     1.0000     0.0797     0.9715     0.9715    -0.0000
 45 C      6.1854     6.0000    -0.1854     3.9288     3.9288    -0.0000
 46 C      6.1240     6.0000    -0.1240     3.8934     3.8934    -0.0000
 47 C      6.2130     6.0000    -0.2130     3.9138     3.9138    -0.0000
 48 C      6.1322     6.0000    -0.1322     3.8794     3.8794    -0.0000
 49 C      6.1335     6.0000    -0.1335     3.8867     3.8867    -0.0000
 50 H      0.9097     1.0000     0.0903     0.9773     0.9773    -0.0000
 51 H      0.9204     1.0000     0.0796     0.9731     0.9731    -0.0000
 52 H      0.9154     1.0000     0.0846     0.9785     0.9785    -0.0000
 53 H      0.9168     1.0000     0.0832     0.9784     0.9784    -0.0000
 54 H      0.9056     1.0000     0.0944     0.9760     0.9760    -0.0000
 55 H      0.9171     1.0000     0.0829     0.9756     0.9756    -0.0000
 56 H      0.9361     1.0000     0.0639     0.9821     0.9821    -0.0000
 57 H      0.9543     1.0000     0.0457     0.9895     0.9895    -0.0000
 58 H      0.9322     1.0000     0.0678     0.9789     0.9789    -0.0000
 59 H      0.9074     1.0000     0.0926     0.9733     0.9733    -0.0000
 60 C      6.2512     6.0000    -0.2512     3.8818     3.8818    -0.0000
 61 C      6.1217     6.0000    -0.1217     3.8581     3.8581    -0.0000
 62 C      6.1914     6.0000    -0.1914     3.9220     3.9220    -0.0000
 63 C      6.0894     6.0000    -0.0894     3.9252     3.9252    -0.0000
 64 C      6.1176     6.0000    -0.1176     3.8695     3.8695     0.0000
 65 H      0.9033     1.0000     0.0967     0.9664     0.9664     0.0000
 66 H      0.9310     1.0000     0.0690     0.9661     0.9661    -0.0000
 67 H      0.9128     1.0000     0.0872     0.9771     0.9771    -0.0000
 68 H      0.9292     1.0000     0.0708     0.9788     0.9788    -0.0000
 69 H      0.9274     1.0000     0.0726     0.9725     0.9725    -0.0000
 70 H      0.9150     1.0000     0.0850     0.9790     0.9790     0.0000
 71 H      0.9210     1.0000     0.0790     0.9886     0.9886    -0.0000
 72 H      0.9194     1.0000     0.0806     0.9759     0.9759     0.0000
 73 H      0.9185     1.0000     0.0815     0.9761     0.9761     0.0000
 74 H      0.9547     1.0000     0.0453     0.9933     0.9933     0.0000
 75 C      6.1439     6.0000    -0.1439     3.9057     3.9057    -0.0000
 76 C      6.1834     6.0000    -0.1834     3.9126     3.9126     0.0000
 77 C      6.1333     6.0000    -0.1333     3.8990     3.8990    -0.0000
 78 C      6.1909     6.0000    -0.1909     3.9017     3.9017     0.0000
 79 C      6.0958     6.0000    -0.0958     3.8111     3.8111    -0.0000
 80 H      0.9373     1.0000     0.0627     0.9982     0.9982    -0.0000
 81 H      0.9145     1.0000     0.0855     0.9757     0.9757     0.0000
 82 H      0.9009     1.0000     0.0991     0.9788     0.9788    -0.0000
 83 H      0.9391     1.0000     0.0609     0.9876     0.9876    -0.0000
 84 H      0.9109     1.0000     0.0891     0.9764     0.9764    -0.0000
 85 H      0.9222     1.0000     0.0778     0.9783     0.9783    -0.0000
 86 H      0.9166     1.0000     0.0834     0.9764     0.9764     0.0000
 87 H      0.9183     1.0000     0.0817     0.9803     0.9803     0.0000
 88 H      0.9548     1.0000     0.0452     0.9896     0.9896    -0.0000
 89 H      0.9461     1.0000     0.0539     0.9767     0.9767    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9877 B(  0-C ,  4-C ) :   0.9522 B(  0-C ,  5-H ) :   0.9903 
B(  0-C ,  6-H ) :   0.9958 B(  1-C ,  2-C ) :   0.9775 B(  1-C ,  7-H ) :   0.9839 
B(  1-C ,  8-H ) :   1.0008 B(  2-C ,  3-C ) :   0.9477 B(  2-C ,  9-H ) :   1.0115 
B(  2-C , 10-H ) :   0.9911 B(  3-C ,  4-C ) :   0.9680 B(  3-C , 11-H ) :   1.0069 
B(  3-C , 12-H ) :   0.9800 B(  4-C , 13-H ) :   1.0069 B(  4-C , 14-H ) :   0.9888 
B( 15-C , 16-C ) :   0.9645 B( 15-C , 19-C ) :   0.9709 B( 15-C , 20-H ) :   0.9867 
B( 15-C , 21-H ) :   1.0042 B( 16-C , 17-C ) :   0.9783 B( 16-C , 22-H ) :   0.9953 
B( 16-C , 23-H ) :   0.9893 B( 17-C , 18-C ) :   0.9709 B( 17-C , 24-H ) :   0.9948 
B( 17-C , 25-H ) :   0.9890 B( 18-C , 19-C ) :   0.9586 B( 18-C , 26-H ) :   0.9929 
B( 18-C , 27-H ) :   0.9903 B( 19-C , 28-H ) :   1.0021 B( 19-C , 29-H ) :   0.9866 
B( 30-C , 31-C ) :   0.9786 B( 30-C , 34-C ) :   0.9635 B( 30-C , 35-H ) :   1.0001 
B( 30-C , 36-H ) :   0.9943 B( 31-C , 32-C ) :   0.9748 B( 31-C , 37-H ) :   0.9987 
B( 31-C , 38-H ) :   0.9907 B( 32-C , 33-C ) :   0.9429 B( 32-C , 39-H ) :   1.0058 
B( 32-C , 40-H ) :   0.9879 B( 33-C , 34-C ) :   0.9534 B( 33-C , 41-H ) :   0.9946 
B( 33-C , 42-H ) :   0.9943 B( 34-C , 43-H ) :   0.9908 B( 34-C , 44-H ) :   0.9961 
B( 45-C , 46-C ) :   0.9779 B( 45-C , 49-C ) :   0.9782 B( 45-C , 50-H ) :   0.9948 
B( 45-C , 51-H ) :   0.9958 B( 46-C , 47-C ) :   0.9750 B( 46-C , 52-H ) :   0.9925 
B( 46-C , 53-H ) :   0.9948 B( 47-C , 48-C ) :   0.9716 B( 47-C , 54-H ) :   0.9896 
B( 47-C , 55-H ) :   0.9920 B( 48-C , 49-C ) :   0.9700 B( 48-C , 56-H ) :   0.9933 
B( 48-C , 57-H ) :   0.9906 B( 49-C , 58-H ) :   0.9939 B( 49-C , 59-H ) :   0.9853 
B( 60-C , 61-C ) :   0.9425 B( 60-C , 64-C ) :   0.9677 B( 60-C , 65-H ) :   0.9969 
B( 60-C , 66-H ) :   0.9986 B( 61-C , 62-C ) :   0.9748 B( 61-C , 67-H ) :   0.9924 
B( 61-C , 68-H ) :   1.0037 B( 62-C , 63-C ) :   0.9795 B( 62-C , 69-H ) :   0.9921 
B( 62-C , 70-H ) :   1.0007 B( 63-C , 64-C ) :   0.9790 B( 63-C , 71-H ) :   0.9932 
B( 63-C , 72-H ) :   0.9912 B( 64-C , 73-H ) :   0.9931 B( 64-C , 74-H ) :   0.9892 
B( 75-C , 76-C ) :   0.9647 B( 75-C , 79-C ) :   0.9698 B( 75-C , 80-H ) :   1.0051 
B( 75-C , 81-H ) :   0.9924 B( 76-C , 77-C ) :   0.9720 B( 76-C , 82-H ) :   0.9904 
B( 76-C , 83-H ) :   1.0101 B( 77-C , 78-C ) :   0.9812 B( 77-C , 84-H ) :   0.9927 
B( 77-C , 85-H ) :   1.0000 B( 78-C , 79-C ) :   0.9289 B( 78-C , 86-H ) :   0.9958 
B( 78-C , 87-H ) :   0.9990 B( 79-C , 88-H ) :   1.0064 B( 79-C , 89-H ) :   0.9898 


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

Total SCF time: 0 days 0 hours 4 min 16 sec 

Total time                  ....     256.047 sec
Sum of individual times     ....     251.987 sec  ( 98.4%)

Fock matrix formation       ....     237.947 sec  ( 92.9%)
  Split-RI-J                ....      22.076 sec  (  9.3% of F)
  Chain of spheres X        ....     214.965 sec  ( 90.3% of F)
Diagonalization             ....       2.077 sec  (  0.8%)
Density matrix formation    ....       0.321 sec  (  0.1%)
Population analysis         ....       0.558 sec  (  0.2%)
Initial guess               ....       2.082 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.732 sec  (  0.7%)
SOSCF solution              ....       1.949 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 307.2 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.129 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.847 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 (    1.798 sec)
  Aux angular momentum 1               ... done (    2.786 sec)
  Aux angular momentum 2               ... done (    2.986 sec)
  Aux angular momentum 3               ... done (    1.939 sec)
  Aux angular momentum 4               ... done (    0.802 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.685 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 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                       ... 4223 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     7.716 sec

  Phase 2 completed in     9.116 sec
RI-Integral transformation completed in    19.920 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 =  1261.501 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.077995987 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                  ...    24010
Total number of batches                      ...      421
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4098.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6258e-01 (   9.9 sec)
     CP-SCF ITERATION   1:   3.4441e-02 (  10.0 sec)
     CP-SCF ITERATION   2:   7.7498e-03 (  10.2 sec)
     CP-SCF ITERATION   3:   1.5158e-03 (  10.2 sec)
     CP-SCF ITERATION   4:   4.2810e-04 (  10.2 sec)
     CP-SCF ITERATION   5:   9.3021e-05 (  10.2 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                  ...   400744
Total number of batches                      ...     6307
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4453
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 :   -0.212471
   1 C :   -0.198563
   2 C :   -0.104906
   3 C :   -0.239859
   4 C :   -0.089258
   5 H :    0.079033
   6 H :    0.097642
   7 H :    0.099490
   8 H :    0.083249
   9 H :    0.058234
  10 H :    0.101630
  11 H :    0.093927
  12 H :    0.099809
  13 H :    0.033290
  14 H :    0.107090
  15 C :   -0.218478
  16 C :   -0.106823
  17 C :   -0.207510
  18 C :   -0.164286
  19 C :   -0.130424
  20 H :    0.098031
  21 H :    0.071062
  22 H :    0.076158
  23 H :    0.074566
  24 H :    0.077203
  25 H :    0.095112
  26 H :    0.091481
  27 H :    0.088042
  28 H :    0.057554
  29 H :    0.098114
  30 C :   -0.115070
  31 C :   -0.197568
  32 C :   -0.150605
  33 C :   -0.210192
  34 C :   -0.202580
  35 H :    0.088134
  36 H :    0.086759
  37 H :    0.091255
  38 H :    0.095985
  39 H :    0.083991
  40 H :    0.100220
  41 H :    0.068014
  42 H :    0.092329
  43 H :    0.092016
  44 H :    0.083757
  45 C :   -0.193369
  46 C :   -0.131684
  47 C :   -0.220876
  48 C :   -0.139042
  49 C :   -0.141679
  50 H :    0.094139
  51 H :    0.083484
  52 H :    0.088377
  53 H :    0.087003
  54 H :    0.098240
  55 H :    0.086824
  56 H :    0.068041
  57 H :    0.049254
  58 H :    0.072026
  59 H :    0.096295
  60 C :   -0.259839
  61 C :   -0.129153
  62 C :   -0.199217
  63 C :   -0.097392
  64 C :   -0.125014
  65 H :    0.100739
  66 H :    0.073092
  67 H :    0.090898
  68 H :    0.074655
  69 H :    0.076418
  70 H :    0.088886
  71 H :    0.082946
  72 H :    0.084459
  73 H :    0.085777
  74 H :    0.048855
  75 C :   -0.150787
  76 C :   -0.191202
  77 C :   -0.140497
  78 C :   -0.199215
  79 C :   -0.105486
  80 H :    0.066287
  81 H :    0.089716
  82 H :    0.103102
  83 H :    0.064644
  84 H :    0.092906
  85 H :    0.081540
  86 H :    0.087313
  87 H :    0.085622
  88 H :    0.050525
  89 H :    0.057809
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.251010
   1 C :   -0.241038
   2 C :   -0.241093
   3 C :   -0.235689
   4 C :   -0.257727
   5 H :    0.123645
   6 H :    0.118633
   7 H :    0.120392
   8 H :    0.124349
   9 H :    0.131704
  10 H :    0.121637
  11 H :    0.120125
  12 H :    0.113897
  13 H :    0.139067
  14 H :    0.117247
  15 C :   -0.255450
  16 C :   -0.255486
  17 C :   -0.241769
  18 C :   -0.230991
  19 C :   -0.223117
  20 H :    0.123267
  21 H :    0.120813
  22 H :    0.120656
  23 H :    0.126589
  24 H :    0.125283
  25 H :    0.122758
  26 H :    0.114261
  27 H :    0.118022
  28 H :    0.116339
  29 H :    0.118007
  30 C :   -0.240088
  31 C :   -0.236324
  32 C :   -0.236271
  33 C :   -0.253708
  34 C :   -0.241156
  35 H :    0.115454
  36 H :    0.118912
  37 H :    0.122720
  38 H :    0.122304
  39 H :    0.124152
  40 H :    0.121127
  41 H :    0.116653
  42 H :    0.119180
  43 H :    0.110659
  44 H :    0.126276
  45 C :   -0.242725
  46 C :   -0.229377
  47 C :   -0.241293
  48 C :   -0.251102
  49 C :   -0.257623
  50 H :    0.117425
  51 H :    0.128589
  52 H :    0.119561
  53 H :    0.118961
  54 H :    0.121765
  55 H :    0.121991
  56 H :    0.125346
  57 H :    0.116297
  58 H :    0.134634
  59 H :    0.117827
  60 C :   -0.250402
  61 C :   -0.247371
  62 C :   -0.250005
  63 C :   -0.231322
  64 C :   -0.238410
  65 H :    0.109845
  66 H :    0.119219
  67 H :    0.122677
  68 H :    0.120130
  69 H :    0.128823
  70 H :    0.113468
  71 H :    0.115702
  72 H :    0.127322
  73 H :    0.129808
  74 H :    0.130845
  75 C :   -0.233815
  76 C :   -0.233243
  77 C :   -0.238181
  78 C :   -0.245572
  79 C :   -0.259695
  80 H :    0.122178
  81 H :    0.124540
  82 H :    0.112986
  83 H :    0.115181
  84 H :    0.122075
  85 H :    0.123424
  86 H :    0.123608
  87 H :    0.119919
  88 H :    0.130229
  89 H :    0.122551

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776175  s :     2.776175
      pz      :     1.007647  p :     2.999428
      px      :     0.982935
      py      :     1.008846
      dz2     :     0.046377  d :     0.429100
      dxz     :     0.072429
      dyz     :     0.116038
      dx2y2   :     0.100273
      dxy     :     0.093983
      f0      :     0.004431  f :     0.046308
      f+1     :     0.004765
      f-1     :     0.005914
      f+2     :     0.005532
      f-2     :     0.005927
      f+3     :     0.007992
      f-3     :     0.011747
  1 C s       :     2.768121  s :     2.768121
      pz      :     1.015792  p :     3.007390
      px      :     0.983946
      py      :     1.007652
      dz2     :     0.068718  d :     0.419879
      dxz     :     0.071307
      dyz     :     0.079663
      dx2y2   :     0.093820
      dxy     :     0.106370
      f0      :     0.004748  f :     0.045648
      f+1     :     0.004410
      f-1     :     0.004787
      f+2     :     0.006905
      f-2     :     0.008033
      f+3     :     0.008667
      f-3     :     0.008098
  2 C s       :     2.773343  s :     2.773343
      pz      :     1.018491  p :     3.003848
      px      :     0.986512
      py      :     0.998844
      dz2     :     0.042989  d :     0.417957
      dxz     :     0.086826
      dyz     :     0.096317
      dx2y2   :     0.107420
      dxy     :     0.084404
      f0      :     0.003938  f :     0.045946
      f+1     :     0.004746
      f-1     :     0.007745
      f+2     :     0.006605
      f-2     :     0.004298
      f+3     :     0.010587
      f-3     :     0.008026
  3 C s       :     2.785049  s :     2.785049
      pz      :     1.017904  p :     3.004691
      px      :     0.986662
      py      :     1.000126
      dz2     :     0.102540  d :     0.403261
      dxz     :     0.070757
      dyz     :     0.042882
      dx2y2   :     0.102110
      dxy     :     0.084972
      f0      :     0.005878  f :     0.042688
      f+1     :     0.005067
      f-1     :     0.001986
      f+2     :     0.008069
      f-2     :     0.007669
      f+3     :     0.007203
      f-3     :     0.006816
  4 C s       :     2.774571  s :     2.774571
      pz      :     1.002485  p :     3.005391
      px      :     0.989102
      py      :     1.013804
      dz2     :     0.065386  d :     0.431808
      dxz     :     0.083297
      dyz     :     0.083157
      dx2y2   :     0.107782
      dxy     :     0.092187
      f0      :     0.005427  f :     0.045956
      f+1     :     0.003813
      f-1     :     0.006975
      f+2     :     0.006033
      f-2     :     0.005019
      f+3     :     0.008920
      f-3     :     0.009770
  5 H s       :     0.814005  s :     0.814005
      pz      :     0.028773  p :     0.062349
      px      :     0.013137
      py      :     0.020439
  6 H s       :     0.817771  s :     0.817771
      pz      :     0.026495  p :     0.063596
      px      :     0.018712
      py      :     0.018389
  7 H s       :     0.814767  s :     0.814767
      pz      :     0.034274  p :     0.064841
      px      :     0.016418
      py      :     0.014149
  8 H s       :     0.807198  s :     0.807198
      pz      :     0.023572  p :     0.068453
      px      :     0.019629
      py      :     0.025252
  9 H s       :     0.803892  s :     0.803892
      pz      :     0.024345  p :     0.064404
      px      :     0.014905
      py      :     0.025154
 10 H s       :     0.814359  s :     0.814359
      pz      :     0.023654  p :     0.064004
      px      :     0.027575
      py      :     0.012775
 11 H s       :     0.813147  s :     0.813147
      pz      :     0.018624  p :     0.066727
      px      :     0.015101
      py      :     0.033003
 12 H s       :     0.819437  s :     0.819437
      pz      :     0.038152  p :     0.066665
      px      :     0.014029
      py      :     0.014484
 13 H s       :     0.799503  s :     0.799503
      pz      :     0.031977  p :     0.061429
      px      :     0.013707
      py      :     0.015745
 14 H s       :     0.814755  s :     0.814755
      pz      :     0.021089  p :     0.067998
      px      :     0.032173
      py      :     0.014737
 15 C s       :     2.764896  s :     2.764896
      pz      :     0.987901  p :     3.000719
      px      :     0.999418
      py      :     1.013400
      dz2     :     0.078042  d :     0.440472
      dxz     :     0.096319
      dyz     :     0.108493
      dx2y2   :     0.071338
      dxy     :     0.086282
      f0      :     0.007071  f :     0.049363
      f+1     :     0.009364
      f-1     :     0.006115
      f+2     :     0.007592
      f-2     :     0.006801
      f+3     :     0.008669
      f-3     :     0.003752
 16 C s       :     2.754400  s :     2.754400
      pz      :     0.995927  p :     2.999823
      px      :     1.004081
      py      :     0.999814
      dz2     :     0.129708  d :     0.450028
      dxz     :     0.093483
      dyz     :     0.080233
      dx2y2   :     0.105446
      dxy     :     0.041157
      f0      :     0.007491  f :     0.051235
      f+1     :     0.009829
      f-1     :     0.010087
      f+2     :     0.007217
      f-2     :     0.007828
      f+3     :     0.002256
      f-3     :     0.006527
 17 C s       :     2.780688  s :     2.780688
      pz      :     0.992612  p :     2.992533
      px      :     0.995118
      py      :     1.004803
      dz2     :     0.077246  d :     0.422696
      dxz     :     0.090451
      dyz     :     0.104027
      dx2y2   :     0.065281
      dxy     :     0.085691
      f0      :     0.009964  f :     0.045852
      f+1     :     0.007331
      f-1     :     0.004678
      f+2     :     0.006782
      f-2     :     0.005543
      f+3     :     0.006878
      f-3     :     0.004676
 18 C s       :     2.773262  s :     2.773262
      pz      :     0.980695  p :     3.009407
      px      :     1.003216
      py      :     1.025495
      dz2     :     0.084899  d :     0.404801
      dxz     :     0.083102
      dyz     :     0.090902
      dx2y2   :     0.061928
      dxy     :     0.083970
      f0      :     0.008929  f :     0.043521
      f+1     :     0.007539
      f-1     :     0.004845
      f+2     :     0.006184
      f-2     :     0.005004
      f+3     :     0.005557
      f-3     :     0.005463
 19 C s       :     2.777374  s :     2.777374
      pz      :     0.980074  p :     3.004374
      px      :     1.001295
      py      :     1.023004
      dz2     :     0.100564  d :     0.398692
      dxz     :     0.095075
      dyz     :     0.064673
      dx2y2   :     0.091100
      dxy     :     0.047280
      f0      :     0.006219  f :     0.042677
      f+1     :     0.008281
      f-1     :     0.007420
      f+2     :     0.005708
      f-2     :     0.005880
      f+3     :     0.003014
      f-3     :     0.006155
 20 H s       :     0.814896  s :     0.814896
      pz      :     0.027240  p :     0.061836
      px      :     0.012709
      py      :     0.021887
 21 H s       :     0.813183  s :     0.813183
      pz      :     0.018101  p :     0.066004
      px      :     0.021579
      py      :     0.026324
 22 H s       :     0.808839  s :     0.808839
      pz      :     0.016883  p :     0.070505
      px      :     0.034635
      py      :     0.018988
 23 H s       :     0.809638  s :     0.809638
      pz      :     0.014235  p :     0.063773
      px      :     0.013979
      py      :     0.035559
 24 H s       :     0.816425  s :     0.816425
      pz      :     0.014855  p :     0.058292
      px      :     0.020330
      py      :     0.023107
 25 H s       :     0.815701  s :     0.815701
      pz      :     0.022027  p :     0.061542
      px      :     0.012569
      py      :     0.026945
 26 H s       :     0.816680  s :     0.816680
      pz      :     0.022897  p :     0.069059
      px      :     0.015497
      py      :     0.030665
 27 H s       :     0.814719  s :     0.814719
      pz      :     0.016838  p :     0.067259
      px      :     0.025980
      py      :     0.024441
 28 H s       :     0.813197  s :     0.813197
      pz      :     0.015882  p :     0.070464
      px      :     0.015807
      py      :     0.038775
 29 H s       :     0.816975  s :     0.816975
      pz      :     0.016240  p :     0.065019
      px      :     0.031713
      py      :     0.017066
 30 C s       :     2.750700  s :     2.750700
      pz      :     0.995002  p :     3.008510
      px      :     1.006588
      py      :     1.006919
      dz2     :     0.096053  d :     0.432364
      dxz     :     0.079292
      dyz     :     0.096402
      dx2y2   :     0.103399
      dxy     :     0.057218
      f0      :     0.008458  f :     0.048515
      f+1     :     0.007856
      f-1     :     0.005833
      f+2     :     0.007392
      f-2     :     0.007570
      f+3     :     0.004254
      f-3     :     0.007152
 31 C s       :     2.770859  s :     2.770859
      pz      :     0.998060  p :     3.002819
      px      :     1.001900
      py      :     1.002859
      dz2     :     0.079334  d :     0.416434
      dxz     :     0.081871
      dyz     :     0.095242
      dx2y2   :     0.062374
      dxy     :     0.097612
      f0      :     0.004847  f :     0.046212
      f+1     :     0.006455
      f-1     :     0.008792
      f+2     :     0.007627
      f-2     :     0.006426
      f+3     :     0.005741
      f-3     :     0.006323
 32 C s       :     2.779587  s :     2.779587
      pz      :     0.997537  p :     3.001951
      px      :     1.002883
      py      :     1.001531
      dz2     :     0.099451  d :     0.409927
      dxz     :     0.092592
      dyz     :     0.074795
      dx2y2   :     0.093375
      dxy     :     0.049714
      f0      :     0.009105  f :     0.044806
      f+1     :     0.006275
      f-1     :     0.007386
      f+2     :     0.005809
      f-2     :     0.006606
      f+3     :     0.006135
      f-3     :     0.003489
 33 C s       :     2.776179  s :     2.776179
      pz      :     1.003867  p :     3.013733
      px      :     1.011103
      py      :     0.998763
      dz2     :     0.078757  d :     0.418132
      dxz     :     0.065049
      dyz     :     0.115095
      dx2y2   :     0.083101
      dxy     :     0.076129
      f0      :     0.008405  f :     0.045664
      f+1     :     0.006256
      f-1     :     0.006007
      f+2     :     0.005482
      f-2     :     0.007556
      f+3     :     0.004407
      f-3     :     0.007551
 34 C s       :     2.774441  s :     2.774441
      pz      :     1.004040  p :     3.004672
      px      :     1.011522
      py      :     0.989110
      dz2     :     0.102549  d :     0.417509
      dxz     :     0.084967
      dyz     :     0.065069
      dx2y2   :     0.060156
      dxy     :     0.104768
      f0      :     0.006776  f :     0.044534
      f+1     :     0.006507
      f-1     :     0.008013
      f+2     :     0.004388
      f-2     :     0.006172
      f+3     :     0.007303
      f-3     :     0.005374
 35 H s       :     0.810168  s :     0.810168
      pz      :     0.020611  p :     0.074378
      px      :     0.017554
      py      :     0.036212
 36 H s       :     0.810102  s :     0.810102
      pz      :     0.017443  p :     0.070986
      px      :     0.035299
      py      :     0.018245
 37 H s       :     0.814225  s :     0.814225
      pz      :     0.015402  p :     0.063055
      px      :     0.025052
      py      :     0.022601
 38 H s       :     0.811650  s :     0.811650
      pz      :     0.030022  p :     0.066046
      px      :     0.015856
      py      :     0.020168
 39 H s       :     0.811055  s :     0.811055
      pz      :     0.015382  p :     0.064793
      px      :     0.016207
      py      :     0.033203
 40 H s       :     0.815177  s :     0.815177
      pz      :     0.015871  p :     0.063697
      px      :     0.034292
      py      :     0.013534
 41 H s       :     0.816443  s :     0.816443
      pz      :     0.023459  p :     0.066904
      px      :     0.016498
      py      :     0.026947
 42 H s       :     0.815222  s :     0.815222
      pz      :     0.015103  p :     0.065598
      px      :     0.033508
      py      :     0.016987
 43 H s       :     0.817140  s :     0.817140
      pz      :     0.034097  p :     0.072202
      px      :     0.020456
      py      :     0.017648
 44 H s       :     0.813719  s :     0.813719
      pz      :     0.013079  p :     0.060006
      px      :     0.020627
      py      :     0.026300
 45 C s       :     2.777485  s :     2.777485
      pz      :     0.992344  p :     2.999134
      px      :     1.006501
      py      :     1.000289
      dz2     :     0.085982  d :     0.420165
      dxz     :     0.114947
      dyz     :     0.050687
      dx2y2   :     0.093103
      dxy     :     0.075446
      f0      :     0.006308  f :     0.045942
      f+1     :     0.006742
      f-1     :     0.007063
      f+2     :     0.005229
      f-2     :     0.006636
      f+3     :     0.008799
      f-3     :     0.005165
 46 C s       :     2.781107  s :     2.781107
      pz      :     0.993510  p :     3.002502
      px      :     1.000315
      py      :     1.008677
      dz2     :     0.080396  d :     0.402618
      dxz     :     0.064935
      dyz     :     0.104518
      dx2y2   :     0.084364
      dxy     :     0.068405
      f0      :     0.006667  f :     0.043149
      f+1     :     0.007303
      f-1     :     0.005573
      f+2     :     0.006607
      f-2     :     0.005475
      f+3     :     0.004222
      f-3     :     0.007302
 47 C s       :     2.787028  s :     2.787028
      pz      :     0.996723  p :     3.003632
      px      :     1.000380
      py      :     1.006529
      dz2     :     0.114803  d :     0.406964
      dxz     :     0.070025
      dyz     :     0.037467
      dx2y2   :     0.085865
      dxy     :     0.098804
      f0      :     0.005209  f :     0.043669
      f+1     :     0.006361
      f-1     :     0.004048
      f+2     :     0.006873
      f-2     :     0.007972
      f+3     :     0.007388
      f-3     :     0.005818
 48 C s       :     2.768113  s :     2.768113
      pz      :     1.000703  p :     3.004250
      px      :     0.991782
      py      :     1.011766
      dz2     :     0.095050  d :     0.432684
      dxz     :     0.110865
      dyz     :     0.077545
      dx2y2   :     0.046492
      dxy     :     0.102732
      f0      :     0.008657  f :     0.046055
      f+1     :     0.008245
      f-1     :     0.005171
      f+2     :     0.006353
      f-2     :     0.008041
      f+3     :     0.005702
      f-3     :     0.003887
 49 C s       :     2.769544  s :     2.769544
      pz      :     0.998691  p :     2.996115
      px      :     0.995844
      py      :     1.001581
      dz2     :     0.085182  d :     0.442621
      dxz     :     0.077125
      dyz     :     0.110748
      dx2y2   :     0.071513
      dxy     :     0.098052
      f0      :     0.008411  f :     0.049343
      f+1     :     0.007929
      f-1     :     0.006713
      f+2     :     0.006944
      f-2     :     0.006017
      f+3     :     0.007174
      f-3     :     0.006155
 50 H s       :     0.816372  s :     0.816372
      pz      :     0.028551  p :     0.066203
      px      :     0.023120
      py      :     0.014532
 51 H s       :     0.811535  s :     0.811535
      pz      :     0.012319  p :     0.059877
      px      :     0.015753
      py      :     0.031805
 52 H s       :     0.814500  s :     0.814500
      pz      :     0.023722  p :     0.065939
      px      :     0.014482
      py      :     0.027736
 53 H s       :     0.814289  s :     0.814289
      pz      :     0.015887  p :     0.066751
      px      :     0.033598
      py      :     0.017265
 54 H s       :     0.816585  s :     0.816585
      pz      :     0.035964  p :     0.061650
      px      :     0.012874
      py      :     0.012812
 55 H s       :     0.815814  s :     0.815814
      pz      :     0.013517  p :     0.062195
      px      :     0.017312
      py      :     0.031366
 56 H s       :     0.810643  s :     0.810643
      pz      :     0.019811  p :     0.064011
      px      :     0.021951
      py      :     0.022249
 57 H s       :     0.813827  s :     0.813827
      pz      :     0.016048  p :     0.069876
      px      :     0.021156
      py      :     0.032673
 58 H s       :     0.809073  s :     0.809073
      pz      :     0.011958  p :     0.056293
      px      :     0.024082
      py      :     0.020254
 59 H s       :     0.816014  s :     0.816014
      pz      :     0.027397  p :     0.066159
      px      :     0.013921
      py      :     0.024841
 60 C s       :     2.772441  s :     2.772441
      pz      :     0.990608  p :     3.007827
      px      :     1.031706
      py      :     0.985513
      dz2     :     0.098579  d :     0.424746
      dxz     :     0.067190
      dyz     :     0.093500
      dx2y2   :     0.087115
      dxy     :     0.078362
      f0      :     0.005879  f :     0.045387
      f+1     :     0.006574
      f-1     :     0.007923
      f+2     :     0.006381
      f-2     :     0.006676
      f+3     :     0.006391
      f-3     :     0.005562
 61 C s       :     2.759589  s :     2.759589
      pz      :     0.997527  p :     3.004543
      px      :     1.014025
      py      :     0.992991
      dz2     :     0.087312  d :     0.434098
      dxz     :     0.082814
      dyz     :     0.111713
      dx2y2   :     0.050041
      dxy     :     0.102218
      f0      :     0.010590  f :     0.049142
      f+1     :     0.003637
      f-1     :     0.007986
      f+2     :     0.009715
      f-2     :     0.007295
      f+3     :     0.004366
      f-3     :     0.005552
 62 C s       :     2.760812  s :     2.760812
      pz      :     1.002607  p :     2.991687
      px      :     0.994325
      py      :     0.994755
      dz2     :     0.117335  d :     0.448708
      dxz     :     0.037073
      dyz     :     0.098386
      dx2y2   :     0.118617
      dxy     :     0.077297
      f0      :     0.005658  f :     0.048797
      f+1     :     0.005917
      f-1     :     0.008736
      f+2     :     0.006505
      f-2     :     0.007316
      f+3     :     0.008860
      f-3     :     0.005805
 63 C s       :     2.761152  s :     2.761152
      pz      :     0.993423  p :     3.003306
      px      :     1.008736
      py      :     1.001147
      dz2     :     0.091341  d :     0.419430
      dxz     :     0.091702
      dyz     :     0.086892
      dx2y2   :     0.059739
      dxy     :     0.089756
      f0      :     0.007673  f :     0.047435
      f+1     :     0.005789
      f-1     :     0.009899
      f+2     :     0.007524
      f-2     :     0.004258
      f+3     :     0.004535
      f-3     :     0.007757
 64 C s       :     2.784392  s :     2.784392
      pz      :     1.004964  p :     3.006098
      px      :     1.007469
      py      :     0.993665
      dz2     :     0.086277  d :     0.403857
      dxz     :     0.088706
      dyz     :     0.087210
      dx2y2   :     0.060593
      dxy     :     0.081071
      f0      :     0.007574  f :     0.044062
      f+1     :     0.005371
      f-1     :     0.009143
      f+2     :     0.007230
      f-2     :     0.004327
      f+3     :     0.004226
      f-3     :     0.006191
 65 H s       :     0.815488  s :     0.815488
      pz      :     0.018848  p :     0.074667
      px      :     0.036648
      py      :     0.019171
 66 H s       :     0.818739  s :     0.818739
      pz      :     0.029151  p :     0.062043
      px      :     0.018762
      py      :     0.014129
 67 H s       :     0.809836  s :     0.809836
      pz      :     0.020498  p :     0.067487
      px      :     0.021413
      py      :     0.025576
 68 H s       :     0.813086  s :     0.813086
      pz      :     0.018005  p :     0.066784
      px      :     0.029299
      py      :     0.019480
 69 H s       :     0.814589  s :     0.814589
      pz      :     0.012405  p :     0.056588
      px      :     0.032543
      py      :     0.011641
 70 H s       :     0.813741  s :     0.813741
      pz      :     0.036098  p :     0.072790
      px      :     0.018938
      py      :     0.017754
 71 H s       :     0.809384  s :     0.809384
      pz      :     0.017204  p :     0.074914
      px      :     0.033641
      py      :     0.024068
 72 H s       :     0.808468  s :     0.808468
      pz      :     0.021386  p :     0.064210
      px      :     0.027580
      py      :     0.015244
 73 H s       :     0.808077  s :     0.808077
      pz      :     0.020139  p :     0.062115
      px      :     0.027645
      py      :     0.014331
 74 H s       :     0.803256  s :     0.803256
      pz      :     0.014142  p :     0.065899
      px      :     0.031106
      py      :     0.020651
 75 C s       :     2.776121  s :     2.776121
      pz      :     0.989464  p :     3.006014
      px      :     1.016733
      py      :     0.999817
      dz2     :     0.106098  d :     0.407252
      dxz     :     0.072627
      dyz     :     0.089870
      dx2y2   :     0.069485
      dxy     :     0.069172
      f0      :     0.008088  f :     0.044428
      f+1     :     0.005794
      f-1     :     0.007688
      f+2     :     0.008549
      f-2     :     0.005715
      f+3     :     0.005722
      f-3     :     0.002872
 76 C s       :     2.764674  s :     2.764674
      pz      :     0.985359  p :     3.014814
      px      :     1.032301
      py      :     0.997153
      dz2     :     0.069945  d :     0.408711
      dxz     :     0.098423
      dyz     :     0.095473
      dx2y2   :     0.082909
      dxy     :     0.061961
      f0      :     0.007087  f :     0.045045
      f+1     :     0.005052
      f-1     :     0.008355
      f+2     :     0.005950
      f-2     :     0.006995
      f+3     :     0.006517
      f-3     :     0.005089
 77 C s       :     2.772376  s :     2.772376
      pz      :     0.988504  p :     2.996452
      px      :     1.014097
      py      :     0.993851
      dz2     :     0.092598  d :     0.423595
      dxz     :     0.086110
      dyz     :     0.093229
      dx2y2   :     0.062047
      dxy     :     0.089611
      f0      :     0.007345  f :     0.045759
      f+1     :     0.005014
      f-1     :     0.009732
      f+2     :     0.008202
      f-2     :     0.004936
      f+3     :     0.005076
      f-3     :     0.005455
 78 C s       :     2.778675  s :     2.778675
      pz      :     0.988813  p :     3.002411
      px      :     1.010315
      py      :     1.003283
      dz2     :     0.093763  d :     0.418834
      dxz     :     0.077751
      dyz     :     0.102459
      dx2y2   :     0.063297
      dxy     :     0.081564
      f0      :     0.007138  f :     0.045652
      f+1     :     0.006314
      f-1     :     0.009379
      f+2     :     0.005273
      f-2     :     0.006851
      f+3     :     0.005376
      f-3     :     0.005321
 79 C s       :     2.774750  s :     2.774750
      pz      :     0.997361  p :     3.006738
      px      :     1.001133
      py      :     1.008244
      dz2     :     0.087260  d :     0.430826
      dxz     :     0.073436
      dyz     :     0.093261
      dx2y2   :     0.091061
      dxy     :     0.085808
      f0      :     0.005727  f :     0.047381
      f+1     :     0.006072
      f-1     :     0.008530
      f+2     :     0.008382
      f-2     :     0.005196
      f+3     :     0.006533
      f-3     :     0.006941
 80 H s       :     0.810463  s :     0.810463
      pz      :     0.014136  p :     0.067359
      px      :     0.022574
      py      :     0.030649
 81 H s       :     0.808014  s :     0.808014
      pz      :     0.017095  p :     0.067446
      px      :     0.034832
      py      :     0.015520
 82 H s       :     0.815833  s :     0.815833
      pz      :     0.021299  p :     0.071181
      px      :     0.034566
      py      :     0.015316
 83 H s       :     0.813817  s :     0.813817
      pz      :     0.027968  p :     0.071002
      px      :     0.025551
      py      :     0.017483
 84 H s       :     0.815283  s :     0.815283
      pz      :     0.013965  p :     0.062642
      px      :     0.023020
      py      :     0.025657
 85 H s       :     0.810192  s :     0.810192
      pz      :     0.020226  p :     0.066384
      px      :     0.030593
      py      :     0.015566
 86 H s       :     0.814584  s :     0.814584
      pz      :     0.022179  p :     0.061808
      px      :     0.021202
      py      :     0.018428
 87 H s       :     0.817152  s :     0.817152
      pz      :     0.013462  p :     0.062929
      px      :     0.033338
      py      :     0.016129
 88 H s       :     0.804024  s :     0.804024
      pz      :     0.030326  p :     0.065747
      px      :     0.021604
      py      :     0.013816
 89 H s       :     0.815418  s :     0.815418
      pz      :     0.013811  p :     0.062030
      px      :     0.032222
      py      :     0.015997


                      *****************************
                      * 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      6.2125     6.0000    -0.2125     4.0173     3.6853     0.3320
  1 C      6.1986     6.0000    -0.1986     4.0585     3.7354     0.3231
  2 C      6.1049     6.0000    -0.1049     3.9755     3.6539     0.3216
  3 C      6.2399     6.0000    -0.2399     4.0238     3.6896     0.3342
  4 C      6.0893     6.0000    -0.0893     3.9611     3.6329     0.3282
  5 H      0.9210     1.0000     0.0790     0.9809     0.9277     0.0531
  6 H      0.9024     1.0000     0.0976     0.9812     0.9292     0.0520
  7 H      0.9005     1.0000     0.0995     0.9816     0.9297     0.0519
  8 H      0.9168     1.0000     0.0832     0.9877     0.9362     0.0514
  9 H      0.9418     1.0000     0.0582     1.0083     0.9537     0.0546
 10 H      0.8984     1.0000     0.1016     0.9842     0.9335     0.0508
 11 H      0.9061     1.0000     0.0939     0.9750     0.9224     0.0526
 12 H      0.9002     1.0000     0.0998     0.9814     0.9309     0.0504
 13 H      0.9667     1.0000     0.0333     1.0014     0.9433     0.0581
 14 H      0.8929     1.0000     0.1071     0.9812     0.9312     0.0500
 15 C      6.2185     6.0000    -0.2185     4.0243     3.7024     0.3220
 16 C      6.1068     6.0000    -0.1068     3.9760     3.6682     0.3078
 17 C      6.2075     6.0000    -0.2075     4.0309     3.7074     0.3235
 18 C      6.1643     6.0000    -0.1643     3.9912     3.6706     0.3206
 19 C      6.1304     6.0000    -0.1304     3.9901     3.6692     0.3210
 20 H      0.9020     1.0000     0.0980     0.9820     0.9299     0.0521
 21 H      0.9289     1.0000     0.0711     0.9814     0.9282     0.0532
 22 H      0.9238     1.0000     0.0762     0.9895     0.9400     0.0494
 23 H      0.9254     1.0000     0.0746     0.9866     0.9346     0.0520
 24 H      0.9228     1.0000     0.0772     0.9829     0.9277     0.0551
 25 H      0.9049     1.0000     0.0951     0.9836     0.9316     0.0520
 26 H      0.9085     1.0000     0.0915     0.9868     0.9363     0.0506
 27 H      0.9120     1.0000     0.0880     0.9835     0.9326     0.0509
 28 H      0.9424     1.0000     0.0576     0.9919     0.9368     0.0551
 29 H      0.9019     1.0000     0.0981     0.9833     0.9326     0.0506
 30 C      6.1151     6.0000    -0.1151     3.9921     3.6851     0.3070
 31 C      6.1976     6.0000    -0.1976     4.0392     3.7164     0.3227
 32 C      6.1506     6.0000    -0.1506     3.9915     3.6663     0.3251
 33 C      6.2102     6.0000    -0.2102     3.9396     3.6090     0.3306
 34 C      6.2026     6.0000    -0.2026     3.9827     3.6527     0.3301
 35 H      0.9119     1.0000     0.0881     0.9874     0.9394     0.0480
 36 H      0.9132     1.0000     0.0868     0.9849     0.9352     0.0497
 37 H      0.9087     1.0000     0.0913     0.9840     0.9323     0.0518
 38 H      0.9040     1.0000     0.0960     0.9859     0.9351     0.0509
 39 H      0.9160     1.0000     0.0840     0.9828     0.9299     0.0529
 40 H      0.8998     1.0000     0.1002     0.9824     0.9310     0.0514
 41 H      0.9320     1.0000     0.0680     0.9887     0.9333     0.0554
 42 H      0.9077     1.0000     0.0923     0.9846     0.9339     0.0508
 43 H      0.9080     1.0000     0.0920     0.9873     0.9361     0.0512
 44 H      0.9162     1.0000     0.0838     0.9811     0.9267     0.0544
 45 C      6.1934     6.0000    -0.1934     4.0380     3.7155     0.3225
 46 C      6.1317     6.0000    -0.1317     4.0000     3.6812     0.3188
 47 C      6.2209     6.0000    -0.2209     4.0273     3.6995     0.3278
 48 C      6.1390     6.0000    -0.1390     3.9867     3.6664     0.3203
 49 C      6.1417     6.0000    -0.1417     3.9948     3.6749     0.3199
 50 H      0.9059     1.0000     0.0941     0.9863     0.9358     0.0505
 51 H      0.9165     1.0000     0.0835     0.9826     0.9288     0.0538
 52 H      0.9116     1.0000     0.0884     0.9878     0.9368     0.0510
 53 H      0.9130     1.0000     0.0870     0.9878     0.9368     0.0511
 54 H      0.9018     1.0000     0.0982     0.9850     0.9328     0.0522
 55 H      0.9132     1.0000     0.0868     0.9849     0.9322     0.0526
 56 H      0.9320     1.0000     0.0680     0.9921     0.9387     0.0534
 57 H      0.9507     1.0000     0.0493     1.0013     0.9471     0.0541
 58 H      0.9280     1.0000     0.0720     0.9884     0.9325     0.0559
 59 H      0.9037     1.0000     0.0963     0.9825     0.9321     0.0504
 60 C      6.2598     6.0000    -0.2598     4.0011     3.6674     0.3337
 61 C      6.1292     6.0000    -0.1292     3.9645     3.6514     0.3130
 62 C      6.1992     6.0000    -0.1992     4.0312     3.7127     0.3185
 63 C      6.0974     6.0000    -0.0974     4.0284     3.7190     0.3095
 64 C      6.1250     6.0000    -0.1250     3.9783     3.6541     0.3243
 65 H      0.8993     1.0000     0.1007     0.9752     0.9258     0.0494
 66 H      0.9269     1.0000     0.0731     0.9762     0.9212     0.0551
 67 H      0.9091     1.0000     0.0909     0.9863     0.9354     0.0509
 68 H      0.9253     1.0000     0.0747     0.9886     0.9373     0.0513
 69 H      0.9236     1.0000     0.0764     0.9825     0.9269     0.0556
 70 H      0.9111     1.0000     0.0889     0.9881     0.9390     0.0491
 71 H      0.9171     1.0000     0.0829     0.9976     0.9499     0.0477
 72 H      0.9155     1.0000     0.0845     0.9854     0.9344     0.0510
 73 H      0.9142     1.0000     0.0858     0.9853     0.9328     0.0525
 74 H      0.9511     1.0000     0.0489     1.0051     0.9497     0.0554
 75 C      6.1508     6.0000    -0.1508     4.0139     3.6903     0.3236
 76 C      6.1912     6.0000    -0.1912     4.0240     3.7017     0.3223
 77 C      6.1405     6.0000    -0.1405     4.0049     3.6872     0.3177
 78 C      6.1992     6.0000    -0.1992     4.0152     3.6862     0.3290
 79 C      6.1055     6.0000    -0.1055     3.9256     3.5936     0.3320
 80 H      0.9337     1.0000     0.0663     1.0093     0.9548     0.0544
 81 H      0.9103     1.0000     0.0897     0.9850     0.9340     0.0510
 82 H      0.8969     1.0000     0.1031     0.9873     0.9388     0.0484
 83 H      0.9354     1.0000     0.0646     0.9978     0.9451     0.0527
 84 H      0.9071     1.0000     0.0929     0.9857     0.9336     0.0521
 85 H      0.9185     1.0000     0.0815     0.9881     0.9355     0.0526
 86 H      0.9127     1.0000     0.0873     0.9858     0.9318     0.0540
 87 H      0.9144     1.0000     0.0856     0.9894     0.9365     0.0530
 88 H      0.9495     1.0000     0.0505     0.9991     0.9467     0.0525
 89 H      0.9422     1.0000     0.0578     0.9879     0.9309     0.0570

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9217 B(  0-C ,  4-C ) :   0.8914 B(  0-C ,  5-H ) :   0.9478 
B(  0-C ,  6-H ) :   0.9539 B(  1-C ,  2-C ) :   0.9161 B(  1-C ,  7-H ) :   0.9429 
B(  1-C ,  8-H ) :   0.9592 B(  2-C ,  3-C ) :   0.8823 B(  2-C ,  9-H ) :   0.9677 
B(  2-C , 10-H ) :   0.9504 B(  3-C ,  4-C ) :   0.9018 B(  3-C , 11-H ) :   0.9637 
B(  3-C , 12-H ) :   0.9404 B(  4-C , 13-H ) :   0.9602 B(  4-C , 14-H ) :   0.9480 
B( 15-C , 16-C ) :   0.9045 B( 15-C , 19-C ) :   0.9076 B( 15-C , 20-H ) :   0.9453 
B( 15-C , 21-H ) :   0.9619 B( 16-C , 17-C ) :   0.9161 B( 16-C , 22-H ) :   0.9565 
B( 16-C , 23-H ) :   0.9488 B( 17-C , 18-C ) :   0.9086 B( 17-C , 24-H ) :   0.9508 
B( 17-C , 25-H ) :   0.9476 B( 18-C , 19-C ) :   0.8940 B( 18-C , 26-H ) :   0.9528 
B( 18-C , 27-H ) :   0.9500 B( 19-C , 28-H ) :   0.9594 B( 19-C , 29-H ) :   0.9463 
B( 30-C , 31-C ) :   0.9169 B( 30-C , 34-C ) :   0.9005 B( 30-C , 35-H ) :   0.9623 
B( 30-C , 36-H ) :   0.9553 B( 31-C , 32-C ) :   0.9111 B( 31-C , 37-H ) :   0.9569 
B( 31-C , 38-H ) :   0.9503 B( 32-C , 33-C ) :   0.8793 B( 32-C , 39-H ) :   0.9627 
B( 32-C , 40-H ) :   0.9469 B( 33-C , 34-C ) :   0.8891 B( 33-C , 41-H ) :   0.9517 
B( 33-C , 42-H ) :   0.9532 B( 34-C , 43-H ) :   0.9505 B( 34-C , 44-H ) :   0.9524 
B( 45-C , 46-C ) :   0.9128 B( 45-C , 49-C ) :   0.9167 B( 45-C , 50-H ) :   0.9546 
B( 45-C , 51-H ) :   0.9526 B( 46-C , 47-C ) :   0.9118 B( 46-C , 52-H ) :   0.9519 
B( 46-C , 53-H ) :   0.9543 B( 47-C , 48-C ) :   0.9078 B( 47-C , 54-H ) :   0.9479 
B( 47-C , 55-H ) :   0.9500 B( 48-C , 49-C ) :   0.9077 B( 48-C , 56-H ) :   0.9507 
B( 48-C , 57-H ) :   0.9494 B( 49-C , 58-H ) :   0.9488 B( 49-C , 59-H ) :   0.9454 
B( 60-C , 61-C ) :   0.8799 B( 60-C , 64-C ) :   0.9023 B( 60-C , 65-H ) :   0.9572 
B( 60-C , 66-H ) :   0.9543 B( 61-C , 62-C ) :   0.9143 B( 61-C , 67-H ) :   0.9519 
B( 61-C , 68-H ) :   0.9633 B( 62-C , 63-C ) :   0.9171 B( 62-C , 69-H ) :   0.9478 
B( 62-C , 70-H ) :   0.9619 B( 63-C , 64-C ) :   0.9171 B( 63-C , 71-H ) :   0.9559 
B( 63-C , 72-H ) :   0.9508 B( 64-C , 73-H ) :   0.9506 B( 64-C , 74-H ) :   0.9463 
B( 75-C , 76-C ) :   0.9004 B( 75-C , 79-C ) :   0.9048 B( 75-C , 80-H ) :   0.9630 
B( 75-C , 81-H ) :   0.9514 B( 76-C , 77-C ) :   0.9093 B( 76-C , 82-H ) :   0.9519 
B( 76-C , 83-H ) :   0.9685 B( 77-C , 78-C ) :   0.9178 B( 77-C , 84-H ) :   0.9513 
B( 77-C , 85-H ) :   0.9582 B( 78-C , 79-C ) :   0.8666 B( 78-C , 86-H ) :   0.9523 
B( 78-C , 87-H ) :   0.9564 B( 79-C , 88-H ) :   0.9638 B( 79-C , 89-H ) :   0.9444 



                *******************************************
                * 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 :   -0.260127
   1 C :   -0.233345
   2 C :   -0.173452
   3 C :   -0.285114
   4 C :   -0.156623
   5 H :    0.102573
   6 H :    0.121188
   7 H :    0.119289
   8 H :    0.109821
   9 H :    0.094339
  10 H :    0.122321
  11 H :    0.123798
  12 H :    0.119555
  13 H :    0.070718
  14 H :    0.132956
  15 C :   -0.259978
  16 C :   -0.165391
  17 C :   -0.246912
  18 C :   -0.217720
  19 C :   -0.183019
  20 H :    0.121409
  21 H :    0.099557
  22 H :    0.102696
  23 H :    0.099518
  24 H :    0.102513
  25 H :    0.118032
  26 H :    0.117170
  27 H :    0.112407
  28 H :    0.080993
  29 H :    0.118332
  30 C :   -0.174277
  31 C :   -0.242081
  32 C :   -0.201389
  33 C :   -0.265215
  34 C :   -0.249119
  35 H :    0.113032
  36 H :    0.112725
  37 H :    0.116706
  38 H :    0.117646
  39 H :    0.112633
  40 H :    0.120361
  41 H :    0.097008
  42 H :    0.116905
  43 H :    0.118905
  44 H :    0.109763
  45 C :   -0.239179
  46 C :   -0.187161
  47 C :   -0.256524
  48 C :   -0.210150
  49 C :   -0.192666
  50 H :    0.117963
  51 H :    0.106907
  52 H :    0.111141
  53 H :    0.111185
  54 H :    0.121331
  55 H :    0.110664
  56 H :    0.094919
  57 H :    0.089236
  58 H :    0.100826
  59 H :    0.118763
  60 C :   -0.301235
  61 C :   -0.181837
  62 C :   -0.248167
  63 C :   -0.159152
  64 C :   -0.193527
  65 H :    0.128447
  66 H :    0.101676
  67 H :    0.114662
  68 H :    0.101370
  69 H :    0.102491
  70 H :    0.115776
  71 H :    0.108300
  72 H :    0.107143
  73 H :    0.108816
  74 H :    0.094520
  75 C :   -0.196309
  76 C :   -0.241884
  77 C :   -0.193513
  78 C :   -0.237453
  79 C :   -0.193549
  80 H :    0.099369
  81 H :    0.112032
  82 H :    0.124900
  83 H :    0.091054
  84 H :    0.115871
  85 H :    0.107906
  86 H :    0.110008
  87 H :    0.111331
  88 H :    0.095928
  89 H :    0.086661
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.270099
   1 C :   -0.260547
   2 C :   -0.260612
   3 C :   -0.255031
   4 C :   -0.277517
   5 H :    0.133683
   6 H :    0.128334
   7 H :    0.129789
   8 H :    0.133707
   9 H :    0.141773
  10 H :    0.131568
  11 H :    0.129291
  12 H :    0.123304
  13 H :    0.149584
  14 H :    0.126877
  15 C :   -0.274976
  16 C :   -0.274791
  17 C :   -0.261633
  18 C :   -0.250537
  19 C :   -0.242440
  20 H :    0.133841
  21 H :    0.130599
  22 H :    0.129395
  23 H :    0.136572
  24 H :    0.136419
  25 H :    0.133027
  26 H :    0.123045
  27 H :    0.127679
  28 H :    0.124513
  29 H :    0.127698
  30 C :   -0.258835
  31 C :   -0.255649
  32 C :   -0.255533
  33 C :   -0.272923
  34 C :   -0.260480
  35 H :    0.123935
  36 H :    0.128075
  37 H :    0.132747
  38 H :    0.132088
  39 H :    0.133900
  40 H :    0.131001
  41 H :    0.125632
  42 H :    0.128872
  43 H :    0.119432
  44 H :    0.137797
  45 C :   -0.262403
  46 C :   -0.248876
  47 C :   -0.260752
  48 C :   -0.271429
  49 C :   -0.277589
  50 H :    0.127068
  51 H :    0.139214
  52 H :    0.128990
  53 H :    0.128553
  54 H :    0.132089
  55 H :    0.132183
  56 H :    0.134859
  57 H :    0.125229
  58 H :    0.146683
  59 H :    0.126526
  60 C :   -0.269759
  61 C :   -0.266346
  62 C :   -0.269742
  63 C :   -0.250120
  64 C :   -0.258259
  65 H :    0.118372
  66 H :    0.130010
  67 H :    0.132124
  68 H :    0.130053
  69 H :    0.141117
  70 H :    0.122319
  71 H :    0.123757
  72 H :    0.137198
  73 H :    0.139815
  74 H :    0.140084
  75 C :   -0.252571
  76 C :   -0.251748
  77 C :   -0.257583
  78 C :   -0.265244
  79 C :   -0.280099
  80 H :    0.131525
  81 H :    0.134266
  82 H :    0.121949
  83 H :    0.124283
  84 H :    0.132669
  85 H :    0.133071
  86 H :    0.133783
  87 H :    0.129864
  88 H :    0.139668
  89 H :    0.132629

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.782696  s :     2.782696
      pz      :     1.022147  p :     3.022364
      px      :     0.986153
      py      :     1.014064
      dz2     :     0.043753  d :     0.419019
      dxz     :     0.071651
      dyz     :     0.112161
      dx2y2   :     0.098483
      dxy     :     0.092971
      f0      :     0.004418  f :     0.046019
      f+1     :     0.004704
      f-1     :     0.005756
      f+2     :     0.005474
      f-2     :     0.005832
      f+3     :     0.007912
      f-3     :     0.011924
  1 C s       :     2.774335  s :     2.774335
      pz      :     1.028676  p :     3.030978
      px      :     0.988726
      py      :     1.013575
      dz2     :     0.065395  d :     0.409899
      dxz     :     0.070230
      dyz     :     0.077655
      dx2y2   :     0.091367
      dxy     :     0.105252
      f0      :     0.004615  f :     0.045335
      f+1     :     0.004300
      f-1     :     0.004848
      f+2     :     0.006961
      f-2     :     0.007883
      f+3     :     0.008633
      f-3     :     0.008095
  2 C s       :     2.779388  s :     2.779388
      pz      :     1.031916  p :     3.027955
      px      :     0.993144
      py      :     1.002895
      dz2     :     0.043133  d :     0.407590
      dxz     :     0.082890
      dyz     :     0.092898
      dx2y2   :     0.104422
      dxy     :     0.084247
      f0      :     0.003914  f :     0.045678
      f+1     :     0.004710
      f-1     :     0.007703
      f+2     :     0.006388
      f-2     :     0.004297
      f+3     :     0.010659
      f-3     :     0.008007
  3 C s       :     2.791720  s :     2.791720
      pz      :     1.029831  p :     3.027520
      px      :     0.988219
      py      :     1.009470
      dz2     :     0.098154  d :     0.393398
      dxz     :     0.070978
      dyz     :     0.041374
      dx2y2   :     0.099870
      dxy     :     0.083023
      f0      :     0.005584  f :     0.042393
      f+1     :     0.005118
      f-1     :     0.002024
      f+2     :     0.007983
      f-2     :     0.007736
      f+3     :     0.007260
      f-3     :     0.006687
  4 C s       :     2.781278  s :     2.781278
      pz      :     1.015754  p :     3.028817
      px      :     0.995909
      py      :     1.017153
      dz2     :     0.062714  d :     0.421808
      dxz     :     0.079527
      dyz     :     0.082588
      dx2y2   :     0.105890
      dxy     :     0.091088
      f0      :     0.005337  f :     0.045615
      f+1     :     0.003743
      f-1     :     0.006913
      f+2     :     0.005933
      f-2     :     0.005006
      f+3     :     0.008862
      f-3     :     0.009820
  5 H s       :     0.802603  s :     0.802603
      pz      :     0.028970  p :     0.063714
      px      :     0.013780
      py      :     0.020964
  6 H s       :     0.806744  s :     0.806744
      pz      :     0.026770  p :     0.064922
      px      :     0.019179
      py      :     0.018973
  7 H s       :     0.804092  s :     0.804092
      pz      :     0.034358  p :     0.066119
      px      :     0.016967
      py      :     0.014794
  8 H s       :     0.796396  s :     0.796396
      pz      :     0.023976  p :     0.069898
      px      :     0.020208
      py      :     0.025713
  9 H s       :     0.792647  s :     0.792647
      pz      :     0.024777  p :     0.065580
      px      :     0.015476
      py      :     0.025327
 10 H s       :     0.803192  s :     0.803192
      pz      :     0.024016  p :     0.065239
      px      :     0.027810
      py      :     0.013413
 11 H s       :     0.802644  s :     0.802644
      pz      :     0.019110  p :     0.068066
      px      :     0.015735
      py      :     0.033221
 12 H s       :     0.808720  s :     0.808720
      pz      :     0.038186  p :     0.067976
      px      :     0.014626
      py      :     0.015163
 13 H s       :     0.787577  s :     0.787577
      pz      :     0.032094  p :     0.062839
      px      :     0.014300
      py      :     0.016445
 14 H s       :     0.803636  s :     0.803636
      pz      :     0.021637  p :     0.069487
      px      :     0.032366
      py      :     0.015484
 15 C s       :     2.770368  s :     2.770368
      pz      :     0.994439  p :     3.024732
      px      :     1.004100
      py      :     1.026192
      dz2     :     0.077805  d :     0.430755
      dxz     :     0.093758
      dyz     :     0.104056
      dx2y2   :     0.071408
      dxy     :     0.083727
      f0      :     0.006990  f :     0.049122
      f+1     :     0.009460
      f-1     :     0.006061
      f+2     :     0.007598
      f-2     :     0.006669
      f+3     :     0.008576
      f-3     :     0.003767
 16 C s       :     2.759667  s :     2.759667
      pz      :     0.998131  p :     3.023997
      px      :     1.013281
      py      :     1.012585
      dz2     :     0.126143  d :     0.440169
      dxz     :     0.092331
      dyz     :     0.080564
      dx2y2   :     0.101473
      dxy     :     0.039658
      f0      :     0.007511  f :     0.050958
      f+1     :     0.009751
      f-1     :     0.009993
      f+2     :     0.007280
      f-2     :     0.007879
      f+3     :     0.002300
      f-3     :     0.006245
 17 C s       :     2.786423  s :     2.786423
      pz      :     0.997814  p :     3.016850
      px      :     1.000591
      py      :     1.018445
      dz2     :     0.075092  d :     0.412735
      dxz     :     0.090367
      dyz     :     0.100433
      dx2y2   :     0.063889
      dxy     :     0.082954
      f0      :     0.009989  f :     0.045625
      f+1     :     0.007295
      f-1     :     0.004665
      f+2     :     0.006709
      f-2     :     0.005498
      f+3     :     0.006889
      f-3     :     0.004580
 18 C s       :     2.779105  s :     2.779105
      pz      :     0.985570  p :     3.033744
      px      :     1.009725
      py      :     1.038449
      dz2     :     0.081181  d :     0.394425
      dxz     :     0.083575
      dyz     :     0.088464
      dx2y2   :     0.060315
      dxy     :     0.080891
      f0      :     0.008863  f :     0.043263
      f+1     :     0.007579
      f-1     :     0.004857
      f+2     :     0.006084
      f-2     :     0.004946
      f+3     :     0.005624
      f-3     :     0.005309
 19 C s       :     2.783575  s :     2.783575
      pz      :     0.982662  p :     3.027719
      px      :     1.010332
      py      :     1.034725
      dz2     :     0.097101  d :     0.388728
      dxz     :     0.093462
      dyz     :     0.064884
      dx2y2   :     0.087423
      dxy     :     0.045858
      f0      :     0.006067  f :     0.042418
      f+1     :     0.008399
      f-1     :     0.007427
      f+2     :     0.005672
      f-2     :     0.005839
      f+3     :     0.003078
      f-3     :     0.005936
 20 H s       :     0.803107  s :     0.803107
      pz      :     0.027406  p :     0.063053
      px      :     0.013359
      py      :     0.022287
 21 H s       :     0.801995  s :     0.801995
      pz      :     0.018634  p :     0.067406
      px      :     0.022002
      py      :     0.026770
 22 H s       :     0.798633  s :     0.798633
      pz      :     0.017604  p :     0.071972
      px      :     0.034837
      py      :     0.019531
 23 H s       :     0.798279  s :     0.798279
      pz      :     0.014853  p :     0.065149
      px      :     0.014632
      py      :     0.035663
 24 H s       :     0.804084  s :     0.804084
      pz      :     0.015374  p :     0.059498
      px      :     0.020689
      py      :     0.023434
 25 H s       :     0.804287  s :     0.804287
      pz      :     0.022375  p :     0.062686
      px      :     0.013183
      py      :     0.027127
 26 H s       :     0.806635  s :     0.806635
      pz      :     0.023249  p :     0.070319
      px      :     0.016165
      py      :     0.030906
 27 H s       :     0.803750  s :     0.803750
      pz      :     0.017375  p :     0.068571
      px      :     0.026314
      py      :     0.024882
 28 H s       :     0.803749  s :     0.803749
      pz      :     0.016507  p :     0.071738
      px      :     0.016531
      py      :     0.038700
 29 H s       :     0.806053  s :     0.806053
      pz      :     0.016748  p :     0.066249
      px      :     0.031873
      py      :     0.017629
 30 C s       :     2.756033  s :     2.756033
      pz      :     1.000932  p :     3.032201
      px      :     1.017128
      py      :     1.014141
      dz2     :     0.095110  d :     0.422394
      dxz     :     0.077448
      dyz     :     0.093623
      dx2y2   :     0.100242
      dxy     :     0.055970
      f0      :     0.008439  f :     0.048208
      f+1     :     0.007735
      f-1     :     0.005916
      f+2     :     0.007316
      f-2     :     0.007545
      f+3     :     0.004215
      f-3     :     0.007041
 31 C s       :     2.776652  s :     2.776652
      pz      :     1.005861  p :     3.026589
      px      :     1.010399
      py      :     1.010328
      dz2     :     0.078667  d :     0.406426
      dxz     :     0.079390
      dyz     :     0.091570
      dx2y2   :     0.063407
      dxy     :     0.093391
      f0      :     0.004787  f :     0.045981
      f+1     :     0.006484
      f-1     :     0.008784
      f+2     :     0.007683
      f-2     :     0.006247
      f+3     :     0.005726
      f-3     :     0.006269
 32 C s       :     2.785971  s :     2.785971
      pz      :     1.000539  p :     3.025239
      px      :     1.012554
      py      :     1.012147
      dz2     :     0.098014  d :     0.399805
      dxz     :     0.090541
      dyz     :     0.073061
      dx2y2   :     0.089951
      dxy     :     0.048239
      f0      :     0.009059  f :     0.044517
      f+1     :     0.006366
      f-1     :     0.007289
      f+2     :     0.005728
      f-2     :     0.006606
      f+3     :     0.006013
      f-3     :     0.003456
 33 C s       :     2.782721  s :     2.782721
      pz      :     1.010844  p :     3.036843
      px      :     1.021983
      py      :     1.004015
      dz2     :     0.076461  d :     0.408012
      dxz     :     0.064846
      dyz     :     0.111814
      dx2y2   :     0.082015
      dxy     :     0.072876
      f0      :     0.008434  f :     0.045347
      f+1     :     0.006256
      f-1     :     0.005867
      f+2     :     0.005410
      f-2     :     0.007547
      f+3     :     0.004344
      f-3     :     0.007488
 34 C s       :     2.780676  s :     2.780676
      pz      :     1.008693  p :     3.027700
      px      :     1.020335
      py      :     0.998672
      dz2     :     0.099877  d :     0.407844
      dxz     :     0.081602
      dyz     :     0.065726
      dx2y2   :     0.060627
      dxy     :     0.100013
      f0      :     0.006865  f :     0.044260
      f+1     :     0.006296
      f-1     :     0.007968
      f+2     :     0.004349
      f-2     :     0.006203
      f+3     :     0.007144
      f-3     :     0.005435
 35 H s       :     0.800200  s :     0.800200
      pz      :     0.021265  p :     0.075865
      px      :     0.018327
      py      :     0.036273
 36 H s       :     0.799477  s :     0.799477
      pz      :     0.018111  p :     0.072448
      px      :     0.035496
      py      :     0.018842
 37 H s       :     0.802961  s :     0.802961
      pz      :     0.015977  p :     0.064293
      px      :     0.025326
      py      :     0.022990
 38 H s       :     0.800618  s :     0.800618
      pz      :     0.030229  p :     0.067294
      px      :     0.016501
      py      :     0.020565
 39 H s       :     0.800059  s :     0.800059
      pz      :     0.015929  p :     0.066041
      px      :     0.016772
      py      :     0.033340
 40 H s       :     0.804078  s :     0.804078
      pz      :     0.016458  p :     0.064921
      px      :     0.034276
      py      :     0.014187
 41 H s       :     0.806131  s :     0.806131
      pz      :     0.023970  p :     0.068237
      px      :     0.017164
      py      :     0.027103
 42 H s       :     0.804152  s :     0.804152
      pz      :     0.015830  p :     0.066976
      px      :     0.033642
      py      :     0.017504
 43 H s       :     0.807084  s :     0.807084
      pz      :     0.034147  p :     0.073485
      px      :     0.021083
      py      :     0.018255
 44 H s       :     0.800827  s :     0.800827
      pz      :     0.013645  p :     0.061376
      px      :     0.021102
      py      :     0.026629
 45 C s       :     2.783212  s :     2.783212
      pz      :     0.998962  p :     3.023295
      px      :     1.012441
      py      :     1.011891
      dz2     :     0.083886  d :     0.410208
      dxz     :     0.111336
      dyz     :     0.050505
      dx2y2   :     0.091894
      dxy     :     0.072588
      f0      :     0.006362  f :     0.045689
      f+1     :     0.006572
      f-1     :     0.007047
      f+2     :     0.005200
      f-2     :     0.006608
      f+3     :     0.008813
      f-3     :     0.005089
 46 C s       :     2.787002  s :     2.787002
      pz      :     1.000167  p :     3.026633
      px      :     1.009694
      py      :     1.016772
      dz2     :     0.079447  d :     0.392368
      dxz     :     0.063956
      dyz     :     0.100249
      dx2y2   :     0.082914
      dxy     :     0.065803
      f0      :     0.006685  f :     0.042873
      f+1     :     0.007275
      f-1     :     0.005512
      f+2     :     0.006566
      f-2     :     0.005427
      f+3     :     0.004219
      f-3     :     0.007189
 47 C s       :     2.793110  s :     2.793110
      pz      :     1.006712  p :     3.027619
      px      :     1.003954
      py      :     1.016953
      dz2     :     0.110038  d :     0.396574
      dxz     :     0.068679
      dyz     :     0.036983
      dx2y2   :     0.084751
      dxy     :     0.096123
      f0      :     0.004979  f :     0.043448
      f+1     :     0.006409
      f-1     :     0.003984
      f+2     :     0.006894
      f-2     :     0.008055
      f+3     :     0.007242
      f-3     :     0.005885
 48 C s       :     2.774543  s :     2.774543
      pz      :     1.004750  p :     3.028138
      px      :     0.999587
      py      :     1.023801
      dz2     :     0.093776  d :     0.423026
      dxz     :     0.108437
      dyz     :     0.076054
      dx2y2   :     0.045438
      dxy     :     0.099321
      f0      :     0.008590  f :     0.045722
      f+1     :     0.008316
      f-1     :     0.005075
      f+2     :     0.006393
      f-2     :     0.007912
      f+3     :     0.005581
      f-3     :     0.003856
 49 C s       :     2.775379  s :     2.775379
      pz      :     1.005167  p :     3.020411
      px      :     1.003561
      py      :     1.011683
      dz2     :     0.082546  d :     0.432726
      dxz     :     0.077334
      dyz     :     0.107498
      dx2y2   :     0.072307
      dxy     :     0.093041
      f0      :     0.008549  f :     0.049073
      f+1     :     0.007875
      f-1     :     0.006515
      f+2     :     0.006898
      f-2     :     0.006041
      f+3     :     0.007213
      f-3     :     0.005982
 50 H s       :     0.805475  s :     0.805475
      pz      :     0.028737  p :     0.067457
      px      :     0.023546
      py      :     0.015175
 51 H s       :     0.799699  s :     0.799699
      pz      :     0.012943  p :     0.061087
      px      :     0.016228
      py      :     0.031917
 52 H s       :     0.803859  s :     0.803859
      pz      :     0.024065  p :     0.067151
      px      :     0.015138
      py      :     0.027948
 53 H s       :     0.803451  s :     0.803451
      pz      :     0.016452  p :     0.067996
      px      :     0.033737
      py      :     0.017807
 54 H s       :     0.805123  s :     0.805123
      pz      :     0.035891  p :     0.062788
      px      :     0.013491
      py      :     0.013406
 55 H s       :     0.804464  s :     0.804464
      pz      :     0.014078  p :     0.063353
      px      :     0.017785
      py      :     0.031489
 56 H s       :     0.799768  s :     0.799768
      pz      :     0.020298  p :     0.065373
      px      :     0.022366
      py      :     0.022708
 57 H s       :     0.803395  s :     0.803395
      pz      :     0.016694  p :     0.071376
      px      :     0.021788
      py      :     0.032893
 58 H s       :     0.795695  s :     0.795695
      pz      :     0.012602  p :     0.057622
      px      :     0.024443
      py      :     0.020577
 59 H s       :     0.806115  s :     0.806115
      pz      :     0.027602  p :     0.067360
      px      :     0.014581
      py      :     0.025176
 60 C s       :     2.778550  s :     2.778550
      pz      :     0.998548  p :     3.030693
      px      :     1.045486
      py      :     0.986659
      dz2     :     0.095932  d :     0.415440
      dxz     :     0.064849
      dyz     :     0.092497
      dx2y2   :     0.083870
      dxy     :     0.078291
      f0      :     0.005944  f :     0.045076
      f+1     :     0.006376
      f-1     :     0.007836
      f+2     :     0.006423
      f-2     :     0.006665
      f+3     :     0.006346
      f-3     :     0.005488
 61 C s       :     2.764938  s :     2.764938
      pz      :     1.001504  p :     3.028157
      px      :     1.027042
      py      :     0.999611
      dz2     :     0.087805  d :     0.424350
      dxz     :     0.080406
      dyz     :     0.107634
      dx2y2   :     0.049918
      dxy     :     0.098588
      f0      :     0.010531  f :     0.048902
      f+1     :     0.003677
      f-1     :     0.008012
      f+2     :     0.009780
      f-2     :     0.007093
      f+3     :     0.004357
      f-3     :     0.005451
 62 C s       :     2.766047  s :     2.766047
      pz      :     1.011062  p :     3.015664
      px      :     1.010192
      py      :     0.994411
      dz2     :     0.113684  d :     0.439528
      dxz     :     0.036407
      dyz     :     0.097241
      dx2y2   :     0.114768
      dxy     :     0.077428
      f0      :     0.005591  f :     0.048503
      f+1     :     0.005741
      f-1     :     0.008693
      f+2     :     0.006564
      f-2     :     0.007371
      f+3     :     0.008704
      f-3     :     0.005839
 63 C s       :     2.766706  s :     2.766706
      pz      :     0.998686  p :     3.026981
      px      :     1.019657
      py      :     1.008638
      dz2     :     0.088068  d :     0.409215
      dxz     :     0.089380
      dyz     :     0.087386
      dx2y2   :     0.057410
      dxy     :     0.086972
      f0      :     0.007625  f :     0.047218
      f+1     :     0.005702
      f-1     :     0.009988
      f+2     :     0.007493
      f-2     :     0.004231
      f+3     :     0.004568
      f-3     :     0.007610
 64 C s       :     2.791025  s :     2.791025
      pz      :     1.010279  p :     3.029947
      px      :     1.019672
      py      :     0.999997
      dz2     :     0.083019  d :     0.393461
      dxz     :     0.086312
      dyz     :     0.087780
      dx2y2   :     0.057752
      dxy     :     0.078599
      f0      :     0.007513  f :     0.043825
      f+1     :     0.005321
      f-1     :     0.009228
      f+2     :     0.007193
      f-2     :     0.004263
      f+3     :     0.004260
      f-3     :     0.006046
 65 H s       :     0.805581  s :     0.805581
      pz      :     0.019443  p :     0.076047
      px      :     0.036862
      py      :     0.019742
 66 H s       :     0.806505  s :     0.806505
      pz      :     0.029401  p :     0.063485
      px      :     0.019309
      py      :     0.014774
 67 H s       :     0.799123  s :     0.799123
      pz      :     0.020860  p :     0.068753
      px      :     0.021972
      py      :     0.025921
 68 H s       :     0.801768  s :     0.801768
      pz      :     0.018603  p :     0.068179
      px      :     0.029577
      py      :     0.019999
 69 H s       :     0.800949  s :     0.800949
      pz      :     0.012944  p :     0.057934
      px      :     0.032793
      py      :     0.012197
 70 H s       :     0.803478  s :     0.803478
      pz      :     0.036198  p :     0.074203
      px      :     0.019603
      py      :     0.018401
 71 H s       :     0.799967  s :     0.799967
      pz      :     0.017987  p :     0.076276
      px      :     0.033605
      py      :     0.024684
 72 H s       :     0.797336  s :     0.797336
      pz      :     0.021797  p :     0.065467
      px      :     0.027801
      py      :     0.015868
 73 H s       :     0.796874  s :     0.796874
      pz      :     0.020565  p :     0.063311
      px      :     0.027798
      py      :     0.014948
 74 H s       :     0.792920  s :     0.792920
      pz      :     0.014781  p :     0.066996
      px      :     0.031044
      py      :     0.021171
 75 C s       :     2.782673  s :     2.782673
      pz      :     0.991851  p :     3.028416
      px      :     1.028462
      py      :     1.008103
      dz2     :     0.104118  d :     0.397349
      dxz     :     0.071852
      dyz     :     0.087667
      dx2y2   :     0.067237
      dxy     :     0.066476
      f0      :     0.008098  f :     0.044132
      f+1     :     0.005780
      f-1     :     0.007575
      f+2     :     0.008555
      f-2     :     0.005737
      f+3     :     0.005548
      f-3     :     0.002840
 76 C s       :     2.770495  s :     2.770495
      pz      :     0.990791  p :     3.037822
      px      :     1.045836
      py      :     1.001196
      dz2     :     0.069229  d :     0.398643
      dxz     :     0.094633
      dyz     :     0.092945
      dx2y2   :     0.079691
      dxy     :     0.062146
      f0      :     0.007134  f :     0.044787
      f+1     :     0.004936
      f-1     :     0.008352
      f+2     :     0.005804
      f-2     :     0.007004
      f+3     :     0.006431
      f-3     :     0.005126
 77 C s       :     2.778139  s :     2.778139
      pz      :     0.993706  p :     3.020297
      px      :     1.027215
      py      :     0.999377
      dz2     :     0.089418  d :     0.413699
      dxz     :     0.084039
      dyz     :     0.093431
      dx2y2   :     0.060483
      dxy     :     0.086328
      f0      :     0.007228  f :     0.045448
      f+1     :     0.005007
      f-1     :     0.009797
      f+2     :     0.008114
      f-2     :     0.004899
      f+3     :     0.004971
      f-3     :     0.005431
 78 C s       :     2.784903  s :     2.784903
      pz      :     0.992145  p :     3.026151
      px      :     1.025020
      py      :     1.008986
      dz2     :     0.090973  d :     0.408808
      dxz     :     0.076273
      dyz     :     0.101673
      dx2y2   :     0.059989
      dxy     :     0.079900
      f0      :     0.007064  f :     0.045382
      f+1     :     0.006218
      f-1     :     0.009514
      f+2     :     0.005279
      f-2     :     0.006726
      f+3     :     0.005395
      f-3     :     0.005185
 79 C s       :     2.781653  s :     2.781653
      pz      :     1.005200  p :     3.030598
      px      :     1.014415
      py      :     1.010983
      dz2     :     0.085370  d :     0.420810
      dxz     :     0.069882
      dyz     :     0.092329
      dx2y2   :     0.087695
      dxy     :     0.085533
      f0      :     0.005750  f :     0.047039
      f+1     :     0.005864
      f-1     :     0.008519
      f+2     :     0.008353
      f-2     :     0.005197
      f+3     :     0.006573
      f-3     :     0.006783
 80 H s       :     0.799868  s :     0.799868
      pz      :     0.014826  p :     0.068606
      px      :     0.022872
      py      :     0.030908
 81 H s       :     0.796969  s :     0.796969
      pz      :     0.017601  p :     0.068765
      px      :     0.034926
      py      :     0.016239
 82 H s       :     0.805535  s :     0.805535
      pz      :     0.021677  p :     0.072515
      px      :     0.034797
      py      :     0.016042
 83 H s       :     0.803294  s :     0.803294
      pz      :     0.028226  p :     0.072424
      px      :     0.026017
      py      :     0.018181
 84 H s       :     0.803387  s :     0.803387
      pz      :     0.014581  p :     0.063944
      px      :     0.023392
      py      :     0.025971
 85 H s       :     0.799222  s :     0.799222
      pz      :     0.020733  p :     0.067707
      px      :     0.030769
      py      :     0.016205
 86 H s       :     0.803155  s :     0.803155
      pz      :     0.022461  p :     0.063062
      px      :     0.021646
      py      :     0.018955
 87 H s       :     0.805946  s :     0.805946
      pz      :     0.014059  p :     0.064190
      px      :     0.033397
      py      :     0.016734
 88 H s       :     0.793221  s :     0.793221
      pz      :     0.030612  p :     0.067111
      px      :     0.021949
      py      :     0.014550
 89 H s       :     0.803914  s :     0.803914
      pz      :     0.014527  p :     0.063457
      px      :     0.032317
      py      :     0.016613


                      *****************************
                      * 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      6.2601     6.0000    -0.2601     4.0115     3.6843     0.3272
  1 C      6.2333     6.0000    -0.2333     4.0373     3.7187     0.3186
  2 C      6.1735     6.0000    -0.1735     3.9848     3.6674     0.3174
  3 C      6.2851     6.0000    -0.2851     4.0046     3.6748     0.3298
  4 C      6.1566     6.0000    -0.1566     3.9532     3.6294     0.3238
  5 H      0.8974     1.0000     0.1026     0.9729     0.9210     0.0519
  6 H      0.8788     1.0000     0.1212     0.9753     0.9245     0.0508
  7 H      0.8807     1.0000     0.1193     0.9769     0.9262     0.0508
  8 H      0.8902     1.0000     0.1098     0.9764     0.9263     0.0502
  9 H      0.9057     1.0000     0.0943     0.9933     0.9401     0.0531
 10 H      0.8777     1.0000     0.1223     0.9763     0.9265     0.0498
 11 H      0.8762     1.0000     0.1238     0.9668     0.9157     0.0511
 12 H      0.8804     1.0000     0.1196     0.9746     0.9252     0.0494
 13 H      0.9293     1.0000     0.0707     0.9928     0.9366     0.0562
 14 H      0.8670     1.0000     0.1330     0.9729     0.9242     0.0487
 15 C      6.2600     6.0000    -0.2600     3.9999     3.6823     0.3177
 16 C      6.1654     6.0000    -0.1654     3.9590     3.6550     0.3040
 17 C      6.2469     6.0000    -0.2469     4.0091     3.6900     0.3192
 18 C      6.2177     6.0000    -0.2177     3.9810     3.6643     0.3167
 19 C      6.1830     6.0000    -0.1830     3.9802     3.6631     0.3171
 20 H      0.8786     1.0000     0.1214     0.9737     0.9226     0.0511
 21 H      0.9004     1.0000     0.0996     0.9737     0.9218     0.0520
 22 H      0.8973     1.0000     0.1027     0.9825     0.9342     0.0483
 23 H      0.9005     1.0000     0.0995     0.9787     0.9277     0.0510
 24 H      0.8975     1.0000     0.1025     0.9761     0.9221     0.0540
 25 H      0.8820     1.0000     0.1180     0.9755     0.9245     0.0510
 26 H      0.8828     1.0000     0.1172     0.9787     0.9293     0.0494
 27 H      0.8876     1.0000     0.1124     0.9744     0.9245     0.0499
 28 H      0.9190     1.0000     0.0810     0.9898     0.9360     0.0538
 29 H      0.8817     1.0000     0.1183     0.9765     0.9269     0.0497
 30 C      6.1743     6.0000    -0.1743     3.9749     3.6715     0.3034
 31 C      6.2421     6.0000    -0.2421     4.0191     3.7006     0.3185
 32 C      6.2014     6.0000    -0.2014     3.9714     3.6505     0.3209
 33 C      6.2652     6.0000    -0.2652     3.9370     3.6111     0.3259
 34 C      6.2491     6.0000    -0.2491     3.9638     3.6384     0.3255
 35 H      0.8870     1.0000     0.1130     0.9791     0.9321     0.0470
 36 H      0.8873     1.0000     0.1127     0.9788     0.9302     0.0486
 37 H      0.8833     1.0000     0.1167     0.9767     0.9261     0.0506
 38 H      0.8824     1.0000     0.1176     0.9778     0.9279     0.0499
 39 H      0.8874     1.0000     0.1126     0.9776     0.9260     0.0516
 40 H      0.8796     1.0000     0.1204     0.9771     0.9267     0.0504
 41 H      0.9030     1.0000     0.0970     0.9880     0.9342     0.0539
 42 H      0.8831     1.0000     0.1169     0.9765     0.9269     0.0496
 43 H      0.8811     1.0000     0.1189     0.9817     0.9317     0.0499
 44 H      0.8902     1.0000     0.1098     0.9716     0.9183     0.0533
 45 C      6.2392     6.0000    -0.2392     4.0182     3.6999     0.3183
 46 C      6.1872     6.0000    -0.1872     3.9922     3.6772     0.3151
 47 C      6.2565     6.0000    -0.2565     4.0116     3.6882     0.3233
 48 C      6.2102     6.0000    -0.2102     3.9797     3.6637     0.3160
 49 C      6.1927     6.0000    -0.1927     3.9776     3.6621     0.3156
 50 H      0.8820     1.0000     0.1180     0.9785     0.9291     0.0495
 51 H      0.8931     1.0000     0.1069     0.9745     0.9216     0.0528
 52 H      0.8889     1.0000     0.1111     0.9793     0.9292     0.0501
 53 H      0.8888     1.0000     0.1112     0.9791     0.9291     0.0500
 54 H      0.8787     1.0000     0.1213     0.9764     0.9253     0.0512
 55 H      0.8893     1.0000     0.1107     0.9767     0.9251     0.0516
 56 H      0.9051     1.0000     0.0949     0.9833     0.9311     0.0522
 57 H      0.9108     1.0000     0.0892     0.9924     0.9399     0.0525
 58 H      0.8992     1.0000     0.1008     0.9793     0.9247     0.0546
 59 H      0.8812     1.0000     0.1188     0.9783     0.9289     0.0494
 60 C      6.3012     6.0000    -0.3012     3.9789     3.6497     0.3292
 61 C      6.1818     6.0000    -0.1818     3.9522     3.6431     0.3091
 62 C      6.2482     6.0000    -0.2482     4.0119     3.6976     0.3143
 63 C      6.1592     6.0000    -0.1592     4.0159     3.7102     0.3058
 64 C      6.1935     6.0000    -0.1935     3.9852     3.6652     0.3199
 65 H      0.8716     1.0000     0.1284     0.9664     0.9183     0.0481
 66 H      0.8983     1.0000     0.1017     0.9680     0.9142     0.0538
 67 H      0.8853     1.0000     0.1147     0.9777     0.9278     0.0499
 68 H      0.8986     1.0000     0.1014     0.9798     0.9295     0.0503
 69 H      0.8975     1.0000     0.1025     0.9738     0.9193     0.0546
 70 H      0.8842     1.0000     0.1158     0.9778     0.9299     0.0479
 71 H      0.8917     1.0000     0.1083     0.9881     0.9415     0.0467
 72 H      0.8929     1.0000     0.1071     0.9788     0.9287     0.0501
 73 H      0.8912     1.0000     0.1088     0.9763     0.9248     0.0515
 74 H      0.9055     1.0000     0.0945     0.9916     0.9378     0.0538
 75 C      6.1963     6.0000    -0.1963     3.9753     3.6562     0.3191
 76 C      6.2419     6.0000    -0.2419     4.0024     3.6842     0.3182
 77 C      6.1935     6.0000    -0.1935     3.9886     3.6750     0.3136
 78 C      6.2375     6.0000    -0.2375     3.9857     3.6613     0.3245
 79 C      6.1935     6.0000    -0.1935     3.9323     3.6048     0.3275
 80 H      0.9006     1.0000     0.0994     1.0061     0.9532     0.0529
 81 H      0.8880     1.0000     0.1120     0.9790     0.9291     0.0499
 82 H      0.8751     1.0000     0.1249     0.9782     0.9308     0.0475
 83 H      0.9089     1.0000     0.0911     0.9927     0.9412     0.0515
 84 H      0.8841     1.0000     0.1159     0.9772     0.9261     0.0511
 85 H      0.8921     1.0000     0.1079     0.9810     0.9295     0.0515
 86 H      0.8900     1.0000     0.1100     0.9798     0.9270     0.0528
 87 H      0.8887     1.0000     0.1113     0.9831     0.9314     0.0517
 88 H      0.9041     1.0000     0.0959     0.9805     0.9299     0.0506
 89 H      0.9133     1.0000     0.0867     0.9847     0.9293     0.0554

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9269 B(  0-C ,  4-C ) :   0.9102 B(  0-C ,  5-H ) :   0.9294 
B(  0-C ,  6-H ) :   0.9362 B(  1-C ,  2-C ) :   0.9374 B(  1-C ,  7-H ) :   0.9270 
B(  1-C ,  8-H ) :   0.9429 B(  2-C ,  3-C ) :   0.8948 B(  2-C ,  9-H ) :   0.9461 
B(  2-C , 10-H ) :   0.9366 B(  3-C ,  4-C ) :   0.9054 B(  3-C , 11-H ) :   0.9476 
B(  3-C , 12-H ) :   0.9267 B(  4-C , 13-H ) :   0.9396 B(  4-C , 14-H ) :   0.9324 
B( 15-C , 16-C ) :   0.9106 B( 15-C , 19-C ) :   0.9156 B( 15-C , 20-H ) :   0.9298 
B( 15-C , 21-H ) :   0.9508 B( 16-C , 17-C ) :   0.9251 B( 16-C , 22-H ) :   0.9473 
B( 16-C , 23-H ) :   0.9348 B( 17-C , 18-C ) :   0.9176 B( 17-C , 24-H ) :   0.9373 
B( 17-C , 25-H ) :   0.9341 B( 18-C , 19-C ) :   0.9042 B( 18-C , 26-H ) :   0.9410 
B( 18-C , 27-H ) :   0.9372 B( 19-C , 28-H ) :   0.9477 B( 19-C , 29-H ) :   0.9340 
B( 30-C , 31-C ) :   0.9246 B( 30-C , 34-C ) :   0.9075 B( 30-C , 35-H ) :   0.9489 
B( 30-C , 36-H ) :   0.9436 B( 31-C , 32-C ) :   0.9189 B( 31-C , 37-H ) :   0.9434 
B( 31-C , 38-H ) :   0.9353 B( 32-C , 33-C ) :   0.8844 B( 32-C , 39-H ) :   0.9514 
B( 32-C , 40-H ) :   0.9317 B( 33-C , 34-C ) :   0.8976 B( 33-C , 41-H ) :   0.9412 
B( 33-C , 42-H ) :   0.9393 B( 34-C , 43-H ) :   0.9355 B( 34-C , 44-H ) :   0.9368 
B( 45-C , 46-C ) :   0.9222 B( 45-C , 49-C ) :   0.9257 B( 45-C , 50-H ) :   0.9418 
B( 45-C , 51-H ) :   0.9359 B( 46-C , 47-C ) :   0.9244 B( 46-C , 52-H ) :   0.9381 
B( 46-C , 53-H ) :   0.9415 B( 47-C , 48-C ) :   0.9167 B( 47-C , 54-H ) :   0.9331 
B( 47-C , 55-H ) :   0.9362 B( 48-C , 49-C ) :   0.9175 B( 48-C , 56-H ) :   0.9378 
B( 48-C , 57-H ) :   0.9352 B( 49-C , 58-H ) :   0.9337 B( 49-C , 59-H ) :   0.9328 
B( 60-C , 61-C ) :   0.8881 B( 60-C , 64-C ) :   0.9067 B( 60-C , 65-H ) :   0.9453 
B( 60-C , 66-H ) :   0.9389 B( 61-C , 62-C ) :   0.9256 B( 61-C , 67-H ) :   0.9367 
B( 61-C , 68-H ) :   0.9494 B( 62-C , 63-C ) :   0.9257 B( 62-C , 69-H ) :   0.9316 
B( 62-C , 70-H ) :   0.9484 B( 63-C , 64-C ) :   0.9288 B( 63-C , 71-H ) :   0.9460 
B( 63-C , 72-H ) :   0.9354 B( 64-C , 73-H ) :   0.9383 B( 64-C , 74-H ) :   0.9337 
B( 75-C , 76-C ) :   0.9017 B( 75-C , 79-C ) :   0.9048 B( 75-C , 80-H ) :   0.9477 
B( 75-C , 81-H ) :   0.9401 B( 76-C , 77-C ) :   0.9165 B( 76-C , 82-H ) :   0.9382 
B( 76-C , 83-H ) :   0.9540 B( 77-C , 78-C ) :   0.9277 B( 77-C , 84-H ) :   0.9348 
B( 77-C , 85-H ) :   0.9457 B( 78-C , 79-C ) :   0.8782 B( 78-C , 86-H ) :   0.9326 
B( 78-C , 87-H ) :   0.9410 B( 79-C , 88-H ) :   0.9477 B( 79-C , 89-H ) :   0.9345 



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

Total time                : 1838.507 sec
Integral trafo            :   19.928 sec (  1.1%)
FC preparation            :   40.736 sec (  2.2%)
I/O of integrals          :    0.585 sec (  0.0%)
K(i,j) Operators          :  100.273 sec (  5.5%)
T(i,j) pair energies      :    8.260 sec (  0.4%)
V-calculation             :    0.129 sec (  0.0%)
V**(-1/2)                 :    0.847 sec (  0.0%)
Gamma(ia|P)               :   91.998 sec (  5.0%)
Gamma-Trafo               :    6.724 sec (  0.4%)
D(virtual)                :    2.753 sec (  0.1%)
D(internal)               :  273.092 sec ( 14.9%)
W(virtual)                :    5.498 sec (  0.3%)
W(internal)               :  562.933 sec ( 30.6%)
L(virtual)                :   99.065 sec (  5.4%)
L(internal)               :    3.368 sec (  0.2%)
G(D)                      :   24.318 sec (  1.3%)
G(Z)                      :   25.349 sec (  1.4%)
Z-Vector Solution         :   62.361 sec (  3.4%)
3-Index Derivative        :  130.946 sec (  7.1%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   26.375 sec (  1.4%)
Separable Gradient (COSX) :  196.147 sec ( 10.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.292647735 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00969293   0.00062574  -0.01488520
  1:   0.00944185   0.01917957  -0.00033186
  2:   0.02462125  -0.03264050   0.00342864
  3:   0.01368459   0.01582515   0.01422572
  4:  -0.01049386  -0.01451708   0.02846860
  5:  -0.00599668  -0.00065061   0.00702905
  6:  -0.00773238  -0.00273691  -0.00006512
  7:   0.00449207  -0.00077875   0.00190823
  8:  -0.01540411   0.00975780  -0.00251833
  9:  -0.01048945   0.01575825   0.00838619
 10:   0.00625631   0.00302470  -0.00138313
 11:  -0.00432751  -0.00453354  -0.01070887
 12:   0.00460914   0.00186272  -0.00627078
 13:  -0.00418203  -0.00488749  -0.01920949
 14:   0.00337778  -0.00064432  -0.00816377
 15:  -0.00825205  -0.01335756  -0.01564179
 16:  -0.01787236   0.02942736   0.01859159
 17:   0.01505428  -0.02124049   0.01424368
 18:   0.00004223   0.01927903  -0.02875561
 19:   0.00630275   0.00460857   0.00340620
 20:  -0.01474696   0.00004573   0.01520919
 21:  -0.00294647  -0.01543354  -0.00148356
 22:   0.03444533   0.00353995   0.00092084
 23:   0.01040069   0.00422292  -0.00036786
 24:  -0.01357692   0.01273336  -0.00638956
 25:  -0.00359862  -0.00778199  -0.00879793
 26:   0.00191816  -0.02037116   0.00189219
 27:  -0.00525374   0.01379983   0.00189254
 28:  -0.00197754  -0.01439987  -0.00026266
 29:  -0.00039314   0.00591012   0.00522055
 30:  -0.01335626  -0.01945327  -0.04149446
 31:  -0.00915523   0.00087486  -0.00165532
 32:   0.00285345   0.00014389   0.00014985
 33:   0.00994240   0.01230730   0.01192565
 34:  -0.03914872  -0.00440345   0.01565295
 35:   0.00781627   0.03700462   0.03080807
 36:   0.03130349  -0.00187979  -0.01044690
 37:  -0.00518623  -0.00016583  -0.00419690
 38:  -0.01629705  -0.00551187   0.00512248
 39:  -0.00651766  -0.00294262   0.00988421
 40:   0.00955717  -0.00057051   0.00899579
 41:   0.00087082   0.00964095  -0.01383517
 42:  -0.00522619  -0.00692706  -0.00413601
 43:   0.02640200  -0.00430443  -0.01701455
 44:   0.00412792  -0.01423931   0.00830019
 45:   0.00397829  -0.01766103  -0.01541163
 46:   0.00990769  -0.00436747   0.01403989
 47:  -0.00252521   0.00253597   0.01249849
 48:  -0.00847903  -0.00509394  -0.01766952
 49:   0.03646400  -0.02322937  -0.01027213
 50:  -0.00721643   0.00291899   0.00291729
 51:  -0.01374961   0.01267172  -0.00638592
 52:  -0.00282733  -0.00319715  -0.00365155
 53:  -0.00936903   0.00210752  -0.00324677
 54:   0.00302002  -0.00145253   0.01385118
 55:   0.00508175  -0.00770802   0.00177702
 56:   0.00146929  -0.00229620   0.00209616
 57:   0.00761510   0.01892382  -0.00371010
 58:  -0.01836561   0.02032011   0.00800806
 59:  -0.00374312   0.00572882   0.00449978
 60:   0.03624512   0.00603009   0.01469688
 61:  -0.01922906   0.01191684   0.02169198
 62:   0.05788350  -0.01722090   0.01716689
 63:  -0.04128230  -0.04360212   0.01201957
 64:   0.00018861  -0.02273633   0.00769539
 65:  -0.04420872   0.00735963   0.00209312
 66:   0.00514985   0.00391159  -0.01165318
 67:   0.02000007  -0.00647428  -0.01124168
 68:  -0.00955887  -0.00559724  -0.00867559
 69:  -0.02073335   0.01092279   0.00698396
 70:  -0.01548934  -0.00540111  -0.03586510
 71:   0.02870575   0.04091305  -0.00778428
 72:   0.00163714   0.00965170  -0.00234125
 73:  -0.01274872   0.00636418  -0.00230354
 74:   0.01555456   0.00053778  -0.00564789
 75:   0.00480948  -0.01867211   0.00995291
 76:  -0.03082290  -0.00140267  -0.03405700
 77:  -0.00120231  -0.02229792  -0.00630001
 78:   0.01481087   0.00174752  -0.01931515
 79:  -0.01629414   0.01123991   0.00892917
 80:   0.01060872   0.00595411   0.00821372
 81:   0.00802997   0.01593213  -0.00321254
 82:   0.03169645   0.00072729  -0.00467288
 83:  -0.02103013   0.01391358   0.01258934
 84:  -0.00258551   0.00497199  -0.00291398
 85:  -0.00623163  -0.00488817   0.00694806
 86:  -0.00273684  -0.00315292   0.01918624
 87:   0.00619433   0.00097520   0.00882258
 88:  -0.00783660  -0.00272500   0.00092426
 89:   0.01323101  -0.00443405   0.00079353

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.236984
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.292647734792
-------------------------   --------------------


                            ***************************************
                            *     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  = (35.991124, 45.178305 30.067433)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.43641      -1.12935       0.00165
Nuclear contribution   :     -0.44184       1.11664      -0.00000
                        -----------------------------------------
Total Dipole Moment    :     -0.00542      -0.01270       0.00165
                        -----------------------------------------
Magnitude (a.u.)       :      0.01391
Magnitude (Debye)      :      0.03536



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003259     0.002725     0.002002 
Rotational constants in MHz :    97.699673    81.699544    60.024929 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.013105    -0.000952    -0.004571 
x,y,z [Debye]:     0.033311    -0.002420    -0.011618 

 

                         *** 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  = (35.991124, 45.178305 30.067433)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.43480      -1.12718       0.00112
Nuclear contribution   :     -0.44184       1.11664      -0.00000
                        -----------------------------------------
Total Dipole Moment    :     -0.00704      -0.01054       0.00112
                        -----------------------------------------
Magnitude (a.u.)       :      0.01272
Magnitude (Debye)      :      0.03233



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003259     0.002725     0.002002 
Rotational constants in MHz :    97.699673    81.699544    60.024929 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.011022    -0.002029    -0.006018 
x,y,z [Debye]:     0.028016    -0.005158    -0.015297 

 

                           *** 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  = (35.991124, 45.178305 30.067433)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.41770      -1.09670      -0.00961
Nuclear contribution   :     -0.44184       1.11664      -0.00000
                        -----------------------------------------
Total Dipole Moment    :     -0.02414       0.01995      -0.00961
                        -----------------------------------------
Magnitude (a.u.)       :      0.03275
Magnitude (Debye)      :      0.08325



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003259     0.002725     0.002002 
Rotational constants in MHz :    97.699673    81.699544    60.024929 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.019614    -0.011511    -0.023568 
x,y,z [Debye]:    -0.049856    -0.029258    -0.059905 

 

Timings for individual modules:

Sum of individual times         ...     2106.444 sec (=  35.107 min)
GTO integral calculation        ...        5.701 sec (=   0.095 min)   0.3 %
SCF iterations                  ...      258.713 sec (=   4.312 min)  12.3 %
MP2 module                      ...     1842.030 sec (=  30.701 min)  87.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 13 seconds 44 msec
