
                                 *****************
                                 * 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  16.2  15.29  23.05  #1
| 14>   C  17.67  15.11  22.66  #2
| 15>   C  17.67  14.08  21.51  #3
| 16>   C  16.36  13.26  21.65  #4
| 17>   C  15.35  14.16  22.38  #5
| 18>   H  15.73  16.24  22.76  #6
| 19>   H  16.12  15.32  24.13  #7
| 20>   H  18.34  14.78  23.49  #8
| 21>   H  18.16  16.08  22.36  #9
| 22>   H  18.51  13.41  21.75  #10
| 23>   H  17.85  14.54  20.59  #11
| 24>   H  16.53  12.36  22.25  #12
| 25>   H  15.95  12.86  20.72  #13
| 26>   H  14.82  13.57  23.18  #14
| 27>   H  14.5  14.39  21.81  #15
| 28>   C  16.65  12.87  17.33  #16
| 29>   C  17.59  14.04  17.44  #17
| 30>   C  17.91  14.43  16  #18
| 31>   C  17.23  13.32  15.06  #19
| 32>   C  16.55  12.31  15.89  #20
| 33>   H  15.68  13.08  17.7  #21
| 34>   H  17.04  12.1  18.07  #22
| 35>   H  18.46  13.75  18.01  #23
| 36>   H  17.02  14.73  18  #24
| 37>   H  18.96  14.41  15.77  #25
| 38>   H  17.52  15.39  15.9  #26
| 39>   H  17.88  12.81  14.37  #27
| 40>   H  16.49  13.84  14.4  #28
| 41>   H  17.05  11.39  15.96  #29
| 42>   H  15.6  12.15  15.6  #30
| 43>   C  19.77  17.14  13.33  #31
| 44>   C  18.57  16.82  12.46  #32
| 45>   C  19  15.61  11.61  #33
| 46>   C  20.08  14.89  12.37  #34
| 47>   C  20.76  15.99  13.3  #35
| 48>   H  19.43  17.13  14.36  #36
| 49>   H  20.34  18.11  13.19  #37
| 50>   H  18.24  17.69  11.88  #38
| 51>   H  17.7  16.58  13.04  #39
| 52>   H  19.38  15.99  10.64  #40
| 53>   H  18.16  15.04  11.36  #41
| 54>   H  20.81  14.4  11.78  #42
| 55>   H  19.54  14.1  12.94  #43
| 56>   H  21.64  16.44  12.81  #44
| 57>   H  20.98  15.73  14.3  #45
| 58>   C  22.49  21.54  20.96  #46
| 59>   C  23.77  21  21.65  #47
| 60>   C  23.51  19.55  22.27  #48
| 61>   C  22.05  19.19  21.96  #49
| 62>   C  21.52  20.29  21  #50
| 63>   H  22.73  21.77  19.91  #51
| 64>   H  22  22.39  21.48  #52
| 65>   H  24.17  21.73  22.39  #53
| 66>   H  24.56  20.95  20.85  #54
| 67>   H  23.51  19.69  23.35  #55
| 68>   H  24.26  18.84  21.85  #56
| 69>   H  21.38  18.93  22.79  #57
| 70>   H  22  18.23  21.42  #58
| 71>   H  20.58  20.57  21.45  #59
| 72>   H  21.22  20.02  19.98  #60
| 73>   C  18.83  17.67  18.05  #61
| 74>   C  18.73  17.14  19.51  #62
| 75>   C  20.03  16.32  19.76  #63
| 76>   C  21.06  16.64  18.66  #64
| 77>   C  20.32  17.62  17.66  #65
| 78>   H  18.41  18.71  17.99  #66
| 79>   H  18.18  17.08  17.4  #67
| 80>   H  17.82  16.55  19.62  #68
| 81>   H  18.68  17.89  20.18  #69
| 82>   H  19.85  15.29  19.61  #70
| 83>   H  20.39  16.44  20.83  #71
| 84>   H  21.25  15.71  18.04  #72
| 85>   H  21.98  17.09  19.12  #73
| 86>   H  20.44  17.17  16.69  #74
| 87>   H  20.69  18.64  17.61  #75
| 88>   C  24.84  17.64  19  #76
| 89>   C  25.27  16.71  20.2  #77
| 90>   C  25.58  15.39  19.64  #78
| 91>   C  25.38  15.34  18.15  #79
| 92>   C  24.7  16.65  17.77  #80
| 93>   H  25.71  18.13  18.75  #81
| 94>   H  23.97  18.34  19.19  #82
| 95>   H  24.51  16.64  20.95  #83
| 96>   H  26.14  17.02  20.77  #84
| 97>   H  24.92  14.72  20.09  #85
| 98>   H  26.6  15.1  19.89  #86
| 99>   H  24.76  14.43  17.83  #87
|100>   H  26.28  15.02  17.64  #88
|101>   H  23.67  16.47  17.48  #89
|102>   H  25.09  17.06  16.86  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.200000   15.290000   23.050000
  C     17.670000   15.110000   22.660000
  C     17.670000   14.080000   21.510000
  C     16.360000   13.260000   21.650000
  C     15.350000   14.160000   22.380000
  H     15.730000   16.240000   22.760000
  H     16.120000   15.320000   24.130000
  H     18.340000   14.780000   23.490000
  H     18.160000   16.080000   22.360000
  H     18.510000   13.410000   21.750000
  H     17.850000   14.540000   20.590000
  H     16.530000   12.360000   22.250000
  H     15.950000   12.860000   20.720000
  H     14.820000   13.570000   23.180000
  H     14.500000   14.390000   21.810000
  C     16.650000   12.870000   17.330000
  C     17.590000   14.040000   17.440000
  C     17.910000   14.430000   16.000000
  C     17.230000   13.320000   15.060000
  C     16.550000   12.310000   15.890000
  H     15.680000   13.080000   17.700000
  H     17.040000   12.100000   18.070000
  H     18.460000   13.750000   18.010000
  H     17.020000   14.730000   18.000000
  H     18.960000   14.410000   15.770000
  H     17.520000   15.390000   15.900000
  H     17.880000   12.810000   14.370000
  H     16.490000   13.840000   14.400000
  H     17.050000   11.390000   15.960000
  H     15.600000   12.150000   15.600000
  C     19.770000   17.140000   13.330000
  C     18.570000   16.820000   12.460000
  C     19.000000   15.610000   11.610000
  C     20.080000   14.890000   12.370000
  C     20.760000   15.990000   13.300000
  H     19.430000   17.130000   14.360000
  H     20.340000   18.110000   13.190000
  H     18.240000   17.690000   11.880000
  H     17.700000   16.580000   13.040000
  H     19.380000   15.990000   10.640000
  H     18.160000   15.040000   11.360000
  H     20.810000   14.400000   11.780000
  H     19.540000   14.100000   12.940000
  H     21.640000   16.440000   12.810000
  H     20.980000   15.730000   14.300000
  C     22.490000   21.540000   20.960000
  C     23.770000   21.000000   21.650000
  C     23.510000   19.550000   22.270000
  C     22.050000   19.190000   21.960000
  C     21.520000   20.290000   21.000000
  H     22.730000   21.770000   19.910000
  H     22.000000   22.390000   21.480000
  H     24.170000   21.730000   22.390000
  H     24.560000   20.950000   20.850000
  H     23.510000   19.690000   23.350000
  H     24.260000   18.840000   21.850000
  H     21.380000   18.930000   22.790000
  H     22.000000   18.230000   21.420000
  H     20.580000   20.570000   21.450000
  H     21.220000   20.020000   19.980000
  C     18.830000   17.670000   18.050000
  C     18.730000   17.140000   19.510000
  C     20.030000   16.320000   19.760000
  C     21.060000   16.640000   18.660000
  C     20.320000   17.620000   17.660000
  H     18.410000   18.710000   17.990000
  H     18.180000   17.080000   17.400000
  H     17.820000   16.550000   19.620000
  H     18.680000   17.890000   20.180000
  H     19.850000   15.290000   19.610000
  H     20.390000   16.440000   20.830000
  H     21.250000   15.710000   18.040000
  H     21.980000   17.090000   19.120000
  H     20.440000   17.170000   16.690000
  H     20.690000   18.640000   17.610000
  C     24.840000   17.640000   19.000000
  C     25.270000   16.710000   20.200000
  C     25.580000   15.390000   19.640000
  C     25.380000   15.340000   18.150000
  C     24.700000   16.650000   17.770000
  H     25.710000   18.130000   18.750000
  H     23.970000   18.340000   19.190000
  H     24.510000   16.640000   20.950000
  H     26.140000   17.020000   20.770000
  H     24.920000   14.720000   20.090000
  H     26.600000   15.100000   19.890000
  H     24.760000   14.430000   17.830000
  H     26.280000   15.020000   17.640000
  H     23.670000   16.470000   17.480000
  H     25.090000   17.060000   16.860000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   30.613563   28.893913   43.558187
   1 C     6.0000    0    12.011   33.391461   28.553762   42.821194
   2 C     6.0000    0    12.011   33.391461   26.607344   40.648009
   3 C     6.0000    0    12.011   30.915920   25.057769   40.912571
   4 C     6.0000    0    12.011   29.007296   26.758522   42.292071
   5 H     1.0000    0     1.008   29.725392   30.689152   43.010167
   6 H     1.0000    0     1.008   30.462385   28.950604   45.599092
   7 H     1.0000    0     1.008   34.657577   27.930152   44.389667
   8 H     1.0000    0     1.008   34.317427   30.386796   42.254276
   9 H     1.0000    0     1.008   34.978831   25.341227   41.101543
  10 H     1.0000    0     1.008   33.731611   27.476618   38.909461
  11 H     1.0000    0     1.008   31.237173   23.357015   42.046406
  12 H     1.0000    0     1.008   30.141132   24.301878   39.155125
  13 H     1.0000    0     1.008   28.005741   25.643584   43.803852
  14 H     1.0000    0     1.008   27.401029   27.193159   41.214927
  15 C     6.0000    0    12.011   31.463940   24.320775   32.748954
  16 C     6.0000    0    12.011   33.240283   26.531755   32.956824
  17 C     6.0000    0    12.011   33.844995   27.268748   30.235618
  18 C     6.0000    0    12.011   32.559981   25.171152   28.459276
  19 C     6.0000    0    12.011   31.274968   23.262529   30.027748
  20 H     1.0000    0     1.008   29.630906   24.717618   33.448153
  21 H     1.0000    0     1.008   32.200933   22.865686   34.147351
  22 H     1.0000    0     1.008   34.884344   25.983734   34.033968
  23 H     1.0000    0     1.008   32.163139   27.835666   34.015070
  24 H     1.0000    0     1.008   35.829207   27.230954   29.800981
  25 H     1.0000    0     1.008   33.108002   29.082885   30.046646
  26 H     1.0000    0     1.008   33.788303   24.207392   27.155365
  27 H     1.0000    0     1.008   31.161584   26.153810   27.212056
  28 H     1.0000    0     1.008   32.219831   21.523981   30.160029
  29 H     1.0000    0     1.008   29.479728   22.960173   29.479728
  30 C     6.0000    0    12.011   37.359886   32.389906   25.190049
  31 C     6.0000    0    12.011   35.092214   31.785194   23.545988
  32 C     6.0000    0    12.011   35.904797   29.498625   21.939720
  33 C     6.0000    0    12.011   37.945701   28.138022   23.375912
  34 C     6.0000    0    12.011   39.230715   30.216721   25.133358
  35 H     1.0000    0     1.008   36.717379   32.371009   27.136467
  36 H     1.0000    0     1.008   38.437030   34.222940   24.925488
  37 H     1.0000    0     1.008   34.468605   33.429255   22.449946
  38 H     1.0000    0     1.008   33.448153   31.331659   24.642029
  39 H     1.0000    0     1.008   36.622892   30.216721   20.106686
  40 H     1.0000    0     1.008   34.317427   28.421481   21.467289
  41 H     1.0000    0     1.008   39.325201   27.212056   22.260974
  42 H     1.0000    0     1.008   36.925249   26.645138   24.453056
  43 H     1.0000    0     1.008   40.893674   31.067098   24.207392
  44 H     1.0000    0     1.008   39.646454   29.725392   27.023084
  45 C     6.0000    0    12.011   42.499941   40.704701   39.608660
  46 C     6.0000    0    12.011   44.918790   39.684249   40.912571
  47 C     6.0000    0    12.011   44.427461   36.944146   42.084201
  48 C     6.0000    0    12.011   41.668461   36.263845   41.498386
  49 C     6.0000    0    12.011   40.666906   38.342543   39.684249
  50 H     1.0000    0     1.008   42.953475   41.139338   37.624447
  51 H     1.0000    0     1.008   41.573975   42.310968   40.591317
  52 H     1.0000    0     1.008   45.674681   41.063749   42.310968
  53 H     1.0000    0     1.008   46.411674   39.589763   39.400790
  54 H     1.0000    0     1.008   44.427461   37.208708   44.125105
  55 H     1.0000    0     1.008   45.844756   35.602440   41.290516
  56 H     1.0000    0     1.008   40.402345   35.772516   43.066859
  57 H     1.0000    0     1.008   41.573975   34.449707   40.477934
  58 H     1.0000    0     1.008   38.890564   38.871667   40.534626
  59 H     1.0000    0     1.008   40.099989   37.832317   37.756728
  60 C     6.0000    0    12.011   35.583543   33.391461   34.109557
  61 C     6.0000    0    12.011   35.394570   32.389906   36.868557
  62 C     6.0000    0    12.011   37.851214   30.840331   37.340988
  63 C     6.0000    0    12.011   39.797632   31.445043   35.262290
  64 C     6.0000    0    12.011   38.399235   33.296974   33.372564
  65 H     1.0000    0     1.008   34.789858   35.356776   33.996173
  66 H     1.0000    0     1.008   34.355221   32.276522   32.881235
  67 H     1.0000    0     1.008   33.674920   31.274968   37.076427
  68 H     1.0000    0     1.008   35.300084   33.807201   38.134673
  69 H     1.0000    0     1.008   37.511064   28.893913   37.057529
  70 H     1.0000    0     1.008   38.531516   31.067098   39.362995
  71 H     1.0000    0     1.008   40.156680   29.687598   34.090659
  72 H     1.0000    0     1.008   41.536180   32.295420   36.131564
  73 H     1.0000    0     1.008   38.626002   32.446598   31.539529
  74 H     1.0000    0     1.008   39.098434   35.224495   33.278077
  75 C     6.0000    0    12.011   46.940797   33.334769   35.904797
  76 C     6.0000    0    12.011   47.753379   31.577324   38.172468
  77 C     6.0000    0    12.011   48.339195   29.082885   37.114221
  78 C     6.0000    0    12.011   47.961249   28.988399   34.298529
  79 C     6.0000    0    12.011   46.676236   31.463940   33.580433
  80 H     1.0000    0     1.008   48.584859   34.260735   35.432365
  81 H     1.0000    0     1.008   45.296735   34.657577   36.263845
  82 H     1.0000    0     1.008   46.317188   31.445043   39.589763
  83 H     1.0000    0     1.008   49.397441   32.163139   39.249612
  84 H     1.0000    0     1.008   47.091975   27.816769   37.964598
  85 H     1.0000    0     1.008   50.266715   28.534865   37.586653
  86 H     1.0000    0     1.008   46.789619   27.268748   33.693817
  87 H     1.0000    0     1.008   49.662003   28.383687   33.334769
  88 H     1.0000    0     1.008   44.729818   31.123789   33.032413
  89 H     1.0000    0     1.008   47.413229   32.238728   31.860783

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.531469882172     0.00000000     0.00000000
 C      2   1   0     1.543826415113   105.55186152     0.00000000
 C      3   2   1     1.551805400171   106.57931727   336.64215293
 C      4   3   2     1.537205256301   106.74558815    25.76016503
 H      1   2   3     1.098863048792   116.42030989   252.39764054
 H      1   2   3     1.083374358198   109.14732228   137.69860450
 H      2   1   3     1.116557208566   114.92363753   237.49168589
 H      2   1   3     1.127386357909   112.57094997   122.55666048
 H      3   2   1     1.100954131651   104.10110987   223.02728574
 H      3   2   1     1.044222198577   111.24673695   105.56166963
 H      4   3   2     1.094942920887   110.65304958   267.47176445
 H      4   3   2     1.092245393673   115.69506829   150.93136429
 H      5   4   3     1.126499001331   109.86053360   224.70536290
 H      5   4   3     1.048951857809   113.74958711   117.38333136
 C     13   4   3     3.461531452984   139.19122168   358.73335063
 C     16  13   4     1.504858797363    93.26631268   343.18166990
 C     17  16  13     1.525811259626   105.11415488   188.77788530
 C     18  17  16     1.605646287325   106.67782296   353.94916380
 C     19  18  17     1.473567100610   109.84728060   359.44866923
 H     16  13   4     1.059197809665    58.21572422   227.90636836
 H     16  13   4     1.136925679189    55.24866289    89.62756920
 H     17  16  13     1.079768493706   109.45502575    66.60430384
 H     17  16  13     1.055746181618   102.10253507   310.86577585
 H     18  17  16     1.075081392268   113.70215165   237.48493196
 H     18  17  16     1.041009125801   104.34731283   116.09027128
 H     19  18  17     1.076429282396   116.55585309   235.75460381
 H     19  18  17     1.119642800182   107.69412789   119.48554753
 H     20  19  18     1.049428415853   114.74523674   254.86016536
 H     20  19  18     1.006081507632   112.48163142   129.15368672
 C     25  18  17     3.750013333310   109.67097465   214.55119723
 C     31  25  18     1.516344288082    92.79419936   314.79383987
 C     32  31  25     1.539967532125   105.16075986   279.87333354
 C     33  32  31     1.504127654157   107.32042364    25.01856321
 C     31  25  18     1.517728565983    66.55576710   203.98284499
 H     31  25  18     1.084711943329    46.19062957    66.02851377
 H     31  25  18     1.133754823584   144.27112334   114.52694546
 H     32  31  25     1.096448813215   111.97700835   154.87286931
 H     32  31  25     1.072800074571   112.25910758    39.98498047
 H     33  32  31     1.108918391948   108.01383654   265.15696079
 H     33  32  31     1.045466403095   109.63506940   151.67427245
 H     34  33  32     1.058820098034   115.78604276   211.33858378
 H     34  33  32     1.113822247937   104.47635679    94.03435171
 H     35  31  25     1.103177229642   102.71074521   199.07801072
 H     35  31  25     1.056409011700   107.67490631   316.04835582
 C      9   2   1     7.107777430393   167.99300641   151.72893066
 C     46   9   2     1.551160855617    98.49136173   351.84846559
 C     47  46   9     1.598280325850   110.74123293     1.28271486
 C     48  47  46     1.535350122936   106.80339320   359.95362851
 C     49  48  47     1.553222456701   106.45232482     8.24044578
 H     46   9   2     1.101362792181   118.74752655   108.42732893
 H     46   9   2     1.110405331399   103.11827209   233.60440493
 H     47  46   9     1.113777356566   111.32954004   234.29402144
 H     47  46   9     1.125433249909   106.17120449   121.22156840
 H     48  47  46     1.089036271205   105.54949769   250.45273150
 H     48  47  46     1.114899098573   108.79483368   124.00521295
 H     49  48  47     1.097907099895   118.89396347   236.08137922
 H     49  48  47     1.102587864979   110.25262731   124.38577540
 H     50  49  48     1.079120011862   102.90026235   228.44969280
 H     50  49  48     1.096950317927   119.58522559   116.00634291
 C     26  18  17     3.396615962984   114.43916274    59.51564348
 C     61  26  18     1.556438241627   109.90163267   307.48125906
 C     62  61  26     1.557209041844   106.03782244    88.48315681
 C     63  62  61     1.540551849176   109.52053109    14.79858534
 C     61  26  18     1.541006164816   101.00743115    59.99880998
 H     61  26  18     1.123209686568   116.32737304   181.73348885
 H     61  26  18     1.092291169973    14.35859735   215.94060355
 H     62  61  26     1.090091739259   109.42632907   325.93845605
 H     62  61  26     1.006926015157   111.94519277   207.33037904
 H     63  62  61     1.056314347152   110.39007978   262.76035593
 H     63  62  61     1.135297317886   111.12304543   144.31368745
 H     64  63  62     1.133754823584   109.39807605   245.18740144
 H     64  63  62     1.122719911643   109.79000490   118.68411502
 H     65  61  26     1.076011152359   110.45969128    17.91765400
 H     65  61  26     1.086185987757   108.09221406   136.18636555
 C     73  64  63     2.914875640572   149.62932847   155.37942945
 C     76  73  64     1.577910010108    97.17289058   247.62749745
 C     77  76  73     1.467003749143   107.31391359    90.97464558
 C     78  77  76     1.504194136407   112.33002773   359.33955464
 C     79  78  77     1.524106295506   106.12450010   351.13884094
 H     76  73  64     1.029320163992   158.29928352    84.55781466
 H     76  73  64     1.132695899172    49.91547454   128.83808205
 H     77  76  73     1.070046727952   112.21244243   328.75082018
 H     77  76  73     1.085311015332   116.71239028   210.62449023
 H     78  77  76     1.042592921518   106.24238969   240.50704145
 H     78  77  76     1.089495295997   110.47190171   122.64246942
 H     79  78  77     1.146690891217   112.00578335   228.88272111
 H     79  78  77     1.082820391385   111.46042160   124.07529985
 H     80  79  78     1.085080642164   110.33862051   250.55028803
 H     80  79  78     1.071587607245   112.22293910   139.38263440

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.894058659654     0.00000000     0.00000000
 C      2   1   0     2.917409122877   105.55186152     0.00000000
 C      3   2   1     2.932487219463   106.57931727   336.64215293
 C      4   3   2     2.904896946033   106.74558815    25.76016503
 H      1   2   3     2.076550220902   116.42030989   252.39764054
 H      1   2   3     2.047280837506   109.14732228   137.69860450
 H      2   1   3     2.109987337045   114.92363753   237.49168589
 H      2   1   3     2.130451463568   112.57094997   122.55666048
 H      3   2   1     2.080501794830   104.10110987   223.02728574
 H      3   2   1     1.973293978271   111.24673695   105.56166963
 H      4   3   2     2.069142252752   110.65304958   267.47176445
 H      4   3   2     2.064044665079   115.69506829   150.93136429
 H      5   4   3     2.128774602652   109.86053360   224.70536290
 H      5   4   3     1.982231738926   113.74958711   117.38333136
 C     13   4   3     6.541346450095   139.19122168   358.73335063
 C     16  13   4     2.843770997238    93.26631268   343.18166990
 C     17  16  13     2.883365412746   105.11415488   188.77788530
 C     18  17  16     3.034231750991   106.67782296   353.94916380
 C     19  18  17     2.784638260109   109.84728060   359.44866923
 H     16  13   4     2.001593781917    58.21572422   227.90636836
 H     16  13   4     2.148478168290    55.24866289    89.62756920
 H     17  16  13     2.040466741141   109.45502575    66.60430384
 H     17  16  13     1.995071150190   102.10253507   310.86577585
 H     18  17  16     2.031609403060   113.70215165   237.48493196
 H     18  17  16     1.967222150676   104.34731283   116.09027128
 H     19  18  17     2.034156546262   116.55585309   235.75460381
 H     19  18  17     2.115818260161   107.69412789   119.48554753
 H     20  19  18     1.983132303117   114.74523674   254.86016536
 H     20  19  18     1.901218517828   112.48163142   129.15368672
 C     25  18  17     7.086498198508   109.67097465   214.55119723
 C     31  25  18     2.865475429211    92.79419936   314.79383987
 C     32  31  25     2.910116890847   105.16075986   279.87333354
 C     33  32  31     2.842389336814   107.32042364    25.01856321
 C     31  25  18     2.868091335336    66.55576710   203.98284499
 H     31  25  18     2.049808507085    46.19062957    66.02851377
 H     31  25  18     2.142486119586   144.27112334   114.52694546
 H     32  31  25     2.071987976839   111.97700835   154.87286931
 H     32  31  25     2.027298337390   112.25910758    39.98498047
 H     33  32  31     2.095552065650   108.01383654   265.15696079
 H     33  32  31     1.975645184065   109.63506940   151.67427245
 H     34  33  32     2.000880010375   115.78604276   211.33858378
 H     34  33  32     2.104819010470   104.47635679    94.03435171
 H     35  31  25     2.084702841201   102.71074521   199.07801072
 H     35  31  25     1.996323717519   107.67490631   316.04835582
 C      9   2   1    13.431752764309   167.99300641   151.72893066
 C     46   9   2     2.931269206776    98.49136173   351.84846559
 C     47  46   9     3.020312101091   110.74123293     1.28271486
 C     48  47  46     2.901391252032   106.80339320   359.95362851
 C     49  48  47     2.935165068221   106.45232482     8.24044578
 H     46   9   2     2.081274051312   118.74752655   108.42732893
 H     46   9   2     2.098361973991   103.11827209   233.60440493
 H     47  46   9     2.104734178073   111.32954004   234.29402144
 H     47  46   9     2.126760624336   106.17120449   121.22156840
 H     48  47  46     2.057980302484   105.54949769   250.45273150
 H     48  47  46     2.106853963260   108.79483368   124.00521295
 H     49  48  47     2.074743739289   118.89396347   236.08137922
 H     49  48  47     2.083589103396   110.25262731   124.38577540
 H     50  49  48     2.039241288052   102.90026235   228.44969280
 H     50  49  48     2.072935683400   119.58522559   116.00634291
 C     26  18  17     6.418673952146   114.43916274    59.51564348
 C     61  26  18     2.941242021038   109.90163267   307.48125906
 C     62  61  26     2.942698622351   106.03782244    88.48315681
 C     63  62  61     2.911221090049   109.52053109    14.79858534
 C     61  26  18     2.912079622186   101.00743115    59.99880998
 H     61  26  18     2.122558698581   116.32737304   181.73348885
 H     61  26  18     2.064131169749    14.35859735   215.94060355
 H     62  61  26     2.059974848049   109.42632907   325.93845605
 H     62  61  26     1.902814405767   111.94519277   207.33037904
 H     63  62  61     1.996144827450   110.39007978   262.76035593
 H     63  62  61     2.145401011381   111.12304543   144.31368745
 H     64  63  62     2.142486119586   109.39807605   245.18740144
 H     64  63  62     2.121633158106   109.79000490   118.68411502
 H     65  61  26     2.033366395003   110.45969128    17.91765400
 H     65  61  26     2.052594047364   108.09221406   136.18636555
 C     73  64  63     5.508316675119   149.62932847   155.37942945
 C     76  73  64     2.981817783078    97.17289058   247.62749745
 C     77  76  73     2.772235323316   107.31391359    90.97464558
 C     78  77  76     2.842514970059   112.33002773   359.33955464
 C     79  78  77     2.880143497491   106.12450010   351.13884094
 H     76  73  64     1.945133214067   158.29928352    84.55781466
 H     76  73  64     2.140485042450    49.91547454   128.83808205
 H     77  76  73     2.022095266327   112.21244243   328.75082018
 H     77  76  73     2.050940589105   116.71239028   210.62449023
 H     78  77  76     1.970215090834   106.24238969   240.50704145
 H     78  77  76     2.058847733630   110.47190171   122.64246942
 H     79  78  77     2.166931744662   112.00578335   228.88272111
 H     79  78  77     2.046233991944   111.46042160   124.07529985
 H     80  79  78     2.050505246910   110.33862051   250.55028803
 H     80  79  78     2.025007106196   112.22293910   139.38263440

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     83121
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    150700
          la=0 lb=0:  29056 shell pairs
          la=1 lb=0:  26163 shell pairs
          la=1 lb=1:   6003 shell pairs
          la=2 lb=0:   9619 shell pairs
          la=2 lb=1:   4310 shell pairs
          la=2 lb=2:    805 shell pairs
          la=3 lb=0:   4359 shell pairs
          la=3 lb=1:   1966 shell pairs
          la=3 lb=2:    690 shell pairs
          la=3 lb=3:    150 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 (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2978.684626983254 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 119.1 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2978.6846269833 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    20
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    16
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold I  (grad. norm)   ....   1.000e-05
   Converg. threshold II (energy diff.) ....   1.000e-08
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   0.010
   NR start threshold (gradient norm)   ....   0.001
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Orbital update algorithm             .... Taylor
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Quad. conv. algorithm                .... NR
 SOSCF                  CNVSOSCF        .... on
   Start iteration      SOSCFMaxIt      ....   150
   Startup grad/error   SOSCFStart      ....  0.003300
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off

SCF Procedure:
 Maximum # iterations   MaxIter         ....   125
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 1
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 Orbital Gradient       TolG            ....  1.000e-05
 Orbital Rotation angle TolX            ....  1.000e-05
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.888e-05
Time for diagonalization                   ...    0.269 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.218 sec
Total time needed                          ...    0.497 sec

Time for model grid setup =    0.963 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 (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46731
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
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                  ...    95080
Total number of batches                      ...     1526
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
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                  ...   204861
Total number of batches                      ...     3249
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2276
UseSFitting                                  ... on

Time for X-Grid setup             =    4.613 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4047901907   0.000000000000 0.03521805  0.00042042  0.2250691 0.7000
  1  -1170.0442957181  -0.639505527399 0.02611532  0.00033779  0.1629430 0.7000
                               ***Turning on DIIS***
  2  -1170.4222835790  -0.377987860933 0.01806822  0.00022588  0.1208523 0.7000
  3  -1174.8055299610  -4.383246381995 0.04463116  0.00049054  0.0891456 0.0000
  4  -1170.9746534039   3.830876557169 0.00475475  0.00008734  0.0079088 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  -1171.22227770  -0.2476242970  0.000988  0.000988  0.002249  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19642073   0.0258569720  0.000345  0.000426  0.002834  0.000036
  7  -1171.19654818  -0.0001274475  0.000131  0.000275  0.000920  0.000014
  8  -1171.19656784  -0.0000196610  0.000048  0.000039  0.000328  0.000004
  9  -1171.19656906  -0.0000012250  0.000011  0.000011  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.642002089 Eh
New exchange energy                            =   -177.641979921 Eh
Exchange energy change after final integration =      0.000022169 Eh
Total energy after final integration           =  -1171.196546847 Eh
Final COS-X integration done in                =    43.345 sec

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

Total Energy       :        -1171.19654685 Eh          -31869.87827 eV

Components:
Nuclear Repulsion  :         2978.68462698 Eh           81054.12941 eV
Electronic Energy  :        -4149.88117383 Eh         -112924.00769 eV
One Electron Energy:        -7510.13776018 Eh         -204361.23798 eV
Two Electron Energy:         3360.25658635 Eh           91437.23029 eV
Max COSX asymmetry :            0.00000602 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2342.17876954 Eh          -63733.92449 eV
Kinetic Energy     :         1170.98222270 Eh           31864.04622 eV
Virial Ratio       :            2.00018303


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

  Last Energy change         ...    4.6894e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.6645e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0064e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3747e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6125e-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     -11.221520      -305.3531 
   1   2.0000     -11.218900      -305.2818 
   2   2.0000     -11.218054      -305.2588 
   3   2.0000     -11.217666      -305.2482 
   4   2.0000     -11.215937      -305.2012 
   5   2.0000     -11.215484      -305.1888 
   6   2.0000     -11.213716      -305.1407 
   7   2.0000     -11.212414      -305.1053 
   8   2.0000     -11.211225      -305.0730 
   9   2.0000     -11.211096      -305.0694 
  10   2.0000     -11.211010      -305.0671 
  11   2.0000     -11.210024      -305.0403 
  12   2.0000     -11.209655      -305.0302 
  13   2.0000     -11.209058      -305.0140 
  14   2.0000     -11.208864      -305.0087 
  15   2.0000     -11.208719      -305.0048 
  16   2.0000     -11.208050      -304.9865 
  17   2.0000     -11.207974      -304.9845 
  18   2.0000     -11.207371      -304.9681 
  19   2.0000     -11.206779      -304.9519 
  20   2.0000     -11.205255      -304.9105 
  21   2.0000     -11.204404      -304.8873 
  22   2.0000     -11.203113      -304.8522 
  23   2.0000     -11.202765      -304.8427 
  24   2.0000     -11.201743      -304.8149 
  25   2.0000     -11.201607      -304.8112 
  26   2.0000     -11.199923      -304.7654 
  27   2.0000     -11.199887      -304.7644 
  28   2.0000     -11.190652      -304.5131 
  29   2.0000     -11.188954      -304.4669 
  30   2.0000      -1.116599       -30.3842 
  31   2.0000      -1.114216       -30.3194 
  32   2.0000      -1.111640       -30.2493 
  33   2.0000      -1.102306       -29.9953 
  34   2.0000      -1.098927       -29.9033 
  35   2.0000      -1.092978       -29.7414 
  36   2.0000      -0.986279       -26.8380 
  37   2.0000      -0.971009       -26.4225 
  38   2.0000      -0.970149       -26.3991 
  39   2.0000      -0.961197       -26.1555 
  40   2.0000      -0.960178       -26.1278 
  41   2.0000      -0.957526       -26.0556 
  42   2.0000      -0.956525       -26.0284 
  43   2.0000      -0.955368       -25.9969 
  44   2.0000      -0.954517       -25.9737 
  45   2.0000      -0.953019       -25.9330 
  46   2.0000      -0.952860       -25.9286 
  47   2.0000      -0.945727       -25.7345 
  48   2.0000      -0.787431       -21.4271 
  49   2.0000      -0.786959       -21.4142 
  50   2.0000      -0.780004       -21.2250 
  51   2.0000      -0.777379       -21.1536 
  52   2.0000      -0.776457       -21.1285 
  53   2.0000      -0.770053       -20.9542 
  54   2.0000      -0.768877       -20.9222 
  55   2.0000      -0.767394       -20.8818 
  56   2.0000      -0.763574       -20.7779 
  57   2.0000      -0.761904       -20.7325 
  58   2.0000      -0.760398       -20.6915 
  59   2.0000      -0.758317       -20.6349 
  60   2.0000      -0.668836       -18.2000 
  61   2.0000      -0.660203       -17.9650 
  62   2.0000      -0.657862       -17.9013 
  63   2.0000      -0.653255       -17.7760 
  64   2.0000      -0.650070       -17.6893 
  65   2.0000      -0.644766       -17.5450 
  66   2.0000      -0.642561       -17.4850 
  67   2.0000      -0.642136       -17.4734 
  68   2.0000      -0.640935       -17.4407 
  69   2.0000      -0.638437       -17.3727 
  70   2.0000      -0.627468       -17.0743 
  71   2.0000      -0.625623       -17.0241 
  72   2.0000      -0.595632       -16.2080 
  73   2.0000      -0.580838       -15.8054 
  74   2.0000      -0.579183       -15.7604 
  75   2.0000      -0.577343       -15.7103 
  76   2.0000      -0.574676       -15.6377 
  77   2.0000      -0.570349       -15.5200 
  78   2.0000      -0.569844       -15.5063 
  79   2.0000      -0.564897       -15.3716 
  80   2.0000      -0.558878       -15.2078 
  81   2.0000      -0.556983       -15.1563 
  82   2.0000      -0.556453       -15.1419 
  83   2.0000      -0.555813       -15.1244 
  84   2.0000      -0.493638       -13.4326 
  85   2.0000      -0.492116       -13.3912 
  86   2.0000      -0.491534       -13.3753 
  87   2.0000      -0.491292       -13.3687 
  88   2.0000      -0.490582       -13.3494 
  89   2.0000      -0.484941       -13.1959 
  90   2.0000      -0.482544       -13.1307 
  91   2.0000      -0.480014       -13.0619 
  92   2.0000      -0.474103       -12.9010 
  93   2.0000      -0.473162       -12.8754 
  94   2.0000      -0.472319       -12.8525 
  95   2.0000      -0.471128       -12.8201 
  96   2.0000      -0.470081       -12.7916 
  97   2.0000      -0.470025       -12.7900 
  98   2.0000      -0.466480       -12.6936 
  99   2.0000      -0.464118       -12.6293 
 100   2.0000      -0.461835       -12.5672 
 101   2.0000      -0.461001       -12.5445 
 102   2.0000      -0.460246       -12.5239 
 103   2.0000      -0.458088       -12.4652 
 104   2.0000      -0.455964       -12.4074 
 105   2.0000      -0.453326       -12.3356 
 106   2.0000      -0.451144       -12.2763 
 107   2.0000      -0.449834       -12.2406 
 108   2.0000      -0.449218       -12.2238 
 109   2.0000      -0.444856       -12.1051 
 110   2.0000      -0.444123       -12.0852 
 111   2.0000      -0.441729       -12.0201 
 112   2.0000      -0.440595       -11.9892 
 113   2.0000      -0.438683       -11.9372 
 114   2.0000      -0.437769       -11.9123 
 115   2.0000      -0.431328       -11.7370 
 116   2.0000      -0.430762       -11.7216 
 117   2.0000      -0.429955       -11.6997 
 118   2.0000      -0.425419       -11.5762 
 119   2.0000      -0.423600       -11.5267 
 120   0.0000       0.109965         2.9923 
 121   0.0000       0.121373         3.3027 
 122   0.0000       0.125564         3.4168 
 123   0.0000       0.134026         3.6470 
 124   0.0000       0.139227         3.7886 
 125   0.0000       0.142752         3.8845 
 126   0.0000       0.145012         3.9460 
 127   0.0000       0.152254         4.1430 
 128   0.0000       0.155752         4.2382 
 129   0.0000       0.159410         4.3378 
 130   0.0000       0.162757         4.4288 
 131   0.0000       0.165891         4.5141 
 132   0.0000       0.168315         4.5801 
 133   0.0000       0.170228         4.6322 
 134   0.0000       0.175311         4.7705 
 135   0.0000       0.178463         4.8562 
 136   0.0000       0.182360         4.9623 
 137   0.0000       0.183714         4.9991 
 138   0.0000       0.187312         5.0970 
 139   0.0000       0.189058         5.1445 
 140   0.0000       0.190809         5.1922 
 141   0.0000       0.192488         5.2379 
 142   0.0000       0.195565         5.3216 
 143   0.0000       0.197376         5.3709 
 144   0.0000       0.199346         5.4245 
 145   0.0000       0.201383         5.4799 
 146   0.0000       0.205720         5.5979 
 147   0.0000       0.206215         5.6114 
 148   0.0000       0.210356         5.7241 
 149   0.0000       0.211692         5.7604 
 150   0.0000       0.214606         5.8397 
 151   0.0000       0.217579         5.9206 
 152   0.0000       0.222041         6.0420 
 153   0.0000       0.227092         6.1795 
 154   0.0000       0.230100         6.2613 
 155   0.0000       0.234685         6.3861 
 156   0.0000       0.238653         6.4941 
 157   0.0000       0.241415         6.5692 
 158   0.0000       0.242372         6.5953 
 159   0.0000       0.245690         6.6856 
 160   0.0000       0.248434         6.7602 
 161   0.0000       0.255721         6.9585 
 162   0.0000       0.258738         7.0406 
 163   0.0000       0.260511         7.0889 
 164   0.0000       0.262596         7.1456 
 165   0.0000       0.265395         7.2218 
 166   0.0000       0.270129         7.3506 
 167   0.0000       0.272573         7.4171 
 168   0.0000       0.274016         7.4564 
 169   0.0000       0.277162         7.5420 
 170   0.0000       0.278479         7.5778 
 171   0.0000       0.282043         7.6748 
 172   0.0000       0.283174         7.7055 
 173   0.0000       0.283526         7.7151 
 174   0.0000       0.286829         7.8050 
 175   0.0000       0.287825         7.8321 
 176   0.0000       0.289478         7.8771 
 177   0.0000       0.291339         7.9277 
 178   0.0000       0.293369         7.9830 
 179   0.0000       0.295249         8.0341 
 180   0.0000       0.296464         8.0672 
 181   0.0000       0.297277         8.0893 
 182   0.0000       0.301390         8.2012 
 183   0.0000       0.304910         8.2970 
 184   0.0000       0.308481         8.3942 
 185   0.0000       0.310414         8.4468 
 186   0.0000       0.312632         8.5071 
 187   0.0000       0.314344         8.5537 
 188   0.0000       0.318076         8.6553 
 189   0.0000       0.319739         8.7005 
 190   0.0000       0.321453         8.7472 
 191   0.0000       0.326275         8.8784 
 192   0.0000       0.328588         8.9413 
 193   0.0000       0.331413         9.0182 
 194   0.0000       0.334971         9.1150 
 195   0.0000       0.335632         9.1330 
 196   0.0000       0.341932         9.3044 
 197   0.0000       0.345407         9.3990 
 198   0.0000       0.347658         9.4603 
 199   0.0000       0.348580         9.4853 
 200   0.0000       0.352788         9.5998 
 201   0.0000       0.355679         9.6785 
 202   0.0000       0.358413         9.7529 
 203   0.0000       0.360986         9.8229 
 204   0.0000       0.367197         9.9919 
 205   0.0000       0.369586        10.0569 
 206   0.0000       0.369965        10.0673 
 207   0.0000       0.372572        10.1382 
 208   0.0000       0.377194        10.2640 
 209   0.0000       0.381625        10.3845 
 210   0.0000       0.386317        10.5122 
 211   0.0000       0.388172        10.5627 
 212   0.0000       0.393451        10.7064 
 213   0.0000       0.396414        10.7870 
 214   0.0000       0.397874        10.8267 
 215   0.0000       0.399280        10.8650 
 216   0.0000       0.404991        11.0204 
 217   0.0000       0.407331        11.0840 
 218   0.0000       0.411088        11.1863 
 219   0.0000       0.417706        11.3664 
 220   0.0000       0.418176        11.3791 
 221   0.0000       0.419561        11.4168 
 222   0.0000       0.423064        11.5122 
 223   0.0000       0.427238        11.6257 
 224   0.0000       0.432824        11.7777 
 225   0.0000       0.435461        11.8495 
 226   0.0000       0.437811        11.9134 
 227   0.0000       0.438984        11.9453 
 228   0.0000       0.442612        12.0441 
 229   0.0000       0.448102        12.1935 
 230   0.0000       0.452192        12.3048 
 231   0.0000       0.460048        12.5185 
 232   0.0000       0.463074        12.6009 
 233   0.0000       0.466949        12.7063 
 234   0.0000       0.469901        12.7866 
 235   0.0000       0.476735        12.9726 
 236   0.0000       0.482511        13.1298 
 237   0.0000       0.483478        13.1561 
 238   0.0000       0.486156        13.2290 
 239   0.0000       0.490718        13.3531 
 240   0.0000       0.493215        13.4211 
 241   0.0000       0.498356        13.5610 
 242   0.0000       0.502499        13.6737 
 243   0.0000       0.504446        13.7267 
 244   0.0000       0.506858        13.7923 
 245   0.0000       0.512703        13.9514 
 246   0.0000       0.515996        14.0410 
 247   0.0000       0.516996        14.0682 
 248   0.0000       0.520132        14.1535 
 249   0.0000       0.522196        14.2097 
 250   0.0000       0.526143        14.3171 
 251   0.0000       0.530861        14.4455 
 252   0.0000       0.531966        14.4755 
 253   0.0000       0.532190        14.4816 
 254   0.0000       0.537127        14.6160 
 255   0.0000       0.539215        14.6728 
 256   0.0000       0.542234        14.7549 
 257   0.0000       0.544105        14.8058 
 258   0.0000       0.548502        14.9255 
 259   0.0000       0.549466        14.9517 
 260   0.0000       0.552931        15.0460 
 261   0.0000       0.556397        15.1403 
 262   0.0000       0.557836        15.1795 
 263   0.0000       0.561051        15.2670 
 264   0.0000       0.562087        15.2952 
 265   0.0000       0.563349        15.3295 
 266   0.0000       0.568674        15.4744 
 267   0.0000       0.569419        15.4947 
 268   0.0000       0.576384        15.6842 
 269   0.0000       0.577668        15.7191 
 270   0.0000       0.578610        15.7448 
 271   0.0000       0.579746        15.7757 
 272   0.0000       0.581545        15.8246 
 273   0.0000       0.583075        15.8663 
 274   0.0000       0.583367        15.8742 
 275   0.0000       0.586977        15.9725 
 276   0.0000       0.588007        16.0005 
 277   0.0000       0.590833        16.0774 
 278   0.0000       0.595487        16.2040 
 279   0.0000       0.595737        16.2108 
 280   0.0000       0.597366        16.2552 
 281   0.0000       0.599625        16.3166 
 282   0.0000       0.601829        16.3766 
 283   0.0000       0.603455        16.4208 
 284   0.0000       0.605745        16.4832 
 285   0.0000       0.608823        16.5669 
 286   0.0000       0.610111        16.6020 
 287   0.0000       0.612632        16.6706 
 288   0.0000       0.615112        16.7380 
 289   0.0000       0.616362        16.7721 
 290   0.0000       0.617856        16.8127 
 291   0.0000       0.618996        16.8437 
 292   0.0000       0.621540        16.9130 
 293   0.0000       0.622362        16.9353 
 294   0.0000       0.625674        17.0255 
 295   0.0000       0.626908        17.0590 
 296   0.0000       0.630806        17.1651 
 297   0.0000       0.631522        17.1846 
 298   0.0000       0.633867        17.2484 
 299   0.0000       0.635006        17.2794 
 300   0.0000       0.637192        17.3389 
 301   0.0000       0.641636        17.4598 
 302   0.0000       0.642369        17.4798 
 303   0.0000       0.647421        17.6172 
 304   0.0000       0.648102        17.6357 
 305   0.0000       0.651023        17.7152 
 306   0.0000       0.652149        17.7459 
 307   0.0000       0.655303        17.8317 
 308   0.0000       0.657713        17.8973 
 309   0.0000       0.659294        17.9403 
 310   0.0000       0.660617        17.9763 
 311   0.0000       0.661985        18.0135 
 312   0.0000       0.664106        18.0712 
 313   0.0000       0.667567        18.1654 
 314   0.0000       0.672352        18.2956 
 315   0.0000       0.676837        18.4177 
 316   0.0000       0.679915        18.5014 
 317   0.0000       0.681265        18.5382 
 318   0.0000       0.683949        18.6112 
 319   0.0000       0.686020        18.6676 
 320   0.0000       0.689245        18.7553 
 321   0.0000       0.689781        18.7699 
 322   0.0000       0.692436        18.8421 
 323   0.0000       0.694562        18.9000 
 324   0.0000       0.696869        18.9628 
 325   0.0000       0.697744        18.9866 
 326   0.0000       0.699446        19.0329 
 327   0.0000       0.701512        19.0891 
 328   0.0000       0.705104        19.1869 
 329   0.0000       0.707706        19.2577 
 330   0.0000       0.709564        19.3082 
 331   0.0000       0.714047        19.4302 
 332   0.0000       0.718024        19.5384 
 333   0.0000       0.721959        19.6455 
 334   0.0000       0.723168        19.6784 
 335   0.0000       0.725548        19.7432 
 336   0.0000       0.730728        19.8841 
 337   0.0000       0.732642        19.9362 
 338   0.0000       0.737730        20.0747 
 339   0.0000       0.739773        20.1303 
 340   0.0000       0.740241        20.1430 
 341   0.0000       0.743761        20.2388 
 342   0.0000       0.751890        20.4600 
 343   0.0000       0.753463        20.5028 
 344   0.0000       0.756195        20.5771 
 345   0.0000       0.760285        20.6884 
 346   0.0000       0.764463        20.8021 
 347   0.0000       0.768873        20.9221 
 348   0.0000       0.770262        20.9599 
 349   0.0000       0.775798        21.1105 
 350   0.0000       0.779403        21.2086 
 351   0.0000       0.784555        21.3488 
 352   0.0000       0.788729        21.4624 
 353   0.0000       0.792293        21.5594 
 354   0.0000       0.793337        21.5878 
 355   0.0000       0.794457        21.6183 
 356   0.0000       0.798283        21.7224 
 357   0.0000       0.807438        21.9715 
 358   0.0000       0.817573        22.2473 
 359   0.0000       0.819482        22.2992 
 360   0.0000       0.826845        22.4996 
 361   0.0000       0.830972        22.6119 
 362   0.0000       0.833822        22.6895 
 363   0.0000       0.838271        22.8105 
 364   0.0000       0.844495        22.9799 
 365   0.0000       0.846493        23.0343 
 366   0.0000       0.850632        23.1469 
 367   0.0000       0.854694        23.2574 
 368   0.0000       0.862358        23.4659 
 369   0.0000       0.867857        23.6156 
 370   0.0000       0.869888        23.6709 
 371   0.0000       0.870954        23.6999 
 372   0.0000       0.876051        23.8386 
 373   0.0000       0.881460        23.9858 
 374   0.0000       0.884014        24.0552 
 375   0.0000       0.893891        24.3240 
 376   0.0000       0.895811        24.3763 
 377   0.0000       0.901911        24.5423 
 378   0.0000       0.902946        24.5704 
 379   0.0000       0.910961        24.7885 
 380   0.0000       0.914519        24.8853 
 381   0.0000       0.918467        24.9928 
 382   0.0000       0.922171        25.0935 
 383   0.0000       0.931330        25.3428 
 384   0.0000       0.935656        25.4605 
 385   0.0000       0.944768        25.7084 
 386   0.0000       0.946866        25.7655 
 387   0.0000       0.953931        25.9578 
 388   0.0000       0.957924        26.0664 
 389   0.0000       0.965551        26.2740 
 390   0.0000       0.968619        26.3575 
 391   0.0000       0.982206        26.7272 
 392   0.0000       0.983169        26.7534 
 393   0.0000       0.988601        26.9012 
 394   0.0000       1.005251        27.3543 
 395   0.0000       1.019768        27.7493 
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 877   0.0000       3.261396        88.7471 
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 964   0.0000       3.601449        98.0004 
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 1007   0.0000       3.763537       102.4111 
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 1028   0.0000       3.858575       104.9972 
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 1055   0.0000       3.998009       108.7914 
 1056   0.0000       4.004803       108.9762 
 1057   0.0000       4.013474       109.2122 
 1058   0.0000       4.017991       109.3351 
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 1060   0.0000       4.035863       109.8214 
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 1064   0.0000       4.058026       110.4245 
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 1066   0.0000       4.073747       110.8523 
 1067   0.0000       4.084265       111.1385 
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 1069   0.0000       4.107911       111.7820 
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 1073   0.0000       4.125712       112.2663 
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 1075   0.0000       4.137402       112.5844 
 1076   0.0000       4.145154       112.7954 
 1077   0.0000       4.157063       113.1194 
 1078   0.0000       4.162868       113.2774 
 1079   0.0000       4.164406       113.3193 
 1080   0.0000       4.166248       113.3694 
 1081   0.0000       4.168596       113.4333 
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 1083   0.0000       4.186222       113.9129 
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 1085   0.0000       4.190381       114.0261 
 1086   0.0000       4.196679       114.1974 
 1087   0.0000       4.200782       114.3091 
 1088   0.0000       4.205422       114.4353 
 1089   0.0000       4.210963       114.5861 
 1090   0.0000       4.211960       114.6133 
 1091   0.0000       4.219187       114.8099 
 1092   0.0000       4.222355       114.8961 
 1093   0.0000       4.226907       115.0200 
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 1098   0.0000       4.245637       115.5297 
 1099   0.0000       4.248473       115.6068 
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 1105   0.0000       4.290071       116.7388 
 1106   0.0000       4.292521       116.8054 
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 1125   0.0000       4.370334       118.9228 
 1126   0.0000       4.380022       119.1864 
 1127   0.0000       4.386506       119.3629 
 1128   0.0000       4.397313       119.6570 
 1129   0.0000       4.404393       119.8496 
 1130   0.0000       4.406761       119.9141 
 1131   0.0000       4.410631       120.0194 
 1132   0.0000       4.413622       120.1008 
 1133   0.0000       4.418070       120.2218 
 1134   0.0000       4.424772       120.4042 
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 1136   0.0000       4.453746       121.1926 
 1137   0.0000       4.463354       121.4540 
 1138   0.0000       4.466835       121.5488 
 1139   0.0000       4.473490       121.7299 
 1140   0.0000       4.478295       121.8606 
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 1147   0.0000       4.522827       123.0724 
 1148   0.0000       4.523805       123.0990 
 1149   0.0000       4.525683       123.1501 
 1150   0.0000       4.529890       123.2646 
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 1160   0.0000       4.593123       124.9852 
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 1167   0.0000       4.631822       126.0383 
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 1180   0.0000       4.739174       128.9595 
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 1185   0.0000       4.777699       130.0078 
 1186   0.0000       4.783663       130.1701 
 1187   0.0000       4.790976       130.3691 
 1188   0.0000       4.794391       130.4620 
 1189   0.0000       4.799460       130.5999 
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 1194   0.0000       4.854763       132.1048 
 1195   0.0000       4.859373       132.2303 
 1196   0.0000       4.867990       132.4647 
 1197   0.0000       4.881861       132.8422 
 1198   0.0000       4.885461       132.9401 
 1199   0.0000       4.888120       133.0125 
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 1204   0.0000       4.944263       134.5402 
 1205   0.0000       4.963412       135.0613 
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 1207   0.0000       4.980057       135.5142 
 1208   0.0000       4.997008       135.9755 
 1209   0.0000       5.018944       136.5724 
 1210   0.0000       5.023139       136.6866 
 1211   0.0000       5.058809       137.6572 
 1212   0.0000       5.059845       137.6854 
 1213   0.0000       5.064384       137.8089 
 1214   0.0000       5.081687       138.2797 
 1215   0.0000       5.094939       138.6403 
 1216   0.0000       5.130772       139.6154 
 1217   0.0000       5.132411       139.6600 
 1218   0.0000       5.150349       140.1481 
 1219   0.0000       5.164359       140.5293 
 1220   0.0000       5.172679       140.7557 
 1221   0.0000       5.175528       140.8333 
 1222   0.0000       5.183175       141.0414 
 1223   0.0000       5.185054       141.0925 
 1224   0.0000       5.191938       141.2798 
 1225   0.0000       5.212354       141.8354 
 1226   0.0000       5.226469       142.2195 
 1227   0.0000       5.229126       142.2918 
 1228   0.0000       5.231491       142.3561 
 1229   0.0000       5.246601       142.7673 
 1230   0.0000       5.252258       142.9212 
 1231   0.0000       5.253511       142.9553 
 1232   0.0000       5.263438       143.2254 
 1233   0.0000       5.272963       143.4846 
 1234   0.0000       5.276915       143.5922 
 1235   0.0000       5.282968       143.7569 
 1236   0.0000       5.284477       143.7979 
 1237   0.0000       5.285650       143.8299 
 1238   0.0000       5.290109       143.9512 
 1239   0.0000       5.299719       144.2127 
 1240   0.0000       5.310973       144.5189 
 1241   0.0000       5.333004       145.1184 
 1242   0.0000       5.335823       145.1951 
 1243   0.0000       5.347877       145.5231 
 1244   0.0000       5.355600       145.7333 
 1245   0.0000       5.358457       145.8110 
 1246   0.0000       5.364319       145.9706 
 1247   0.0000       5.371148       146.1564 
 1248   0.0000       5.375235       146.2676 
 1249   0.0000       5.383206       146.4845 
 1250   0.0000       5.385987       146.5602 
 1251   0.0000       5.391744       146.7168 
 1252   0.0000       5.397501       146.8735 
 1253   0.0000       5.405088       147.0799 
 1254   0.0000       5.408940       147.1847 
 1255   0.0000       5.414019       147.3229 
 1256   0.0000       5.445096       148.1686 
 1257   0.0000       5.451298       148.3374 
 1258   0.0000       5.463627       148.6729 
 1259   0.0000       5.480714       149.1378 
 1260   0.0000      23.273315       633.2991 
 1261   0.0000      23.307311       634.2242 
 1262   0.0000      23.334428       634.9621 
 1263   0.0000      23.348906       635.3560 
 1264   0.0000      23.360902       635.6825 
 1265   0.0000      23.420575       637.3062 
 1266   0.0000      23.507798       639.6797 
 1267   0.0000      23.549261       640.8080 
 1268   0.0000      23.555351       640.9737 
 1269   0.0000      23.569904       641.3697 
 1270   0.0000      23.606181       642.3568 
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 1272   0.0000      23.613567       642.5578 
 1273   0.0000      23.616327       642.6329 
 1274   0.0000      23.638566       643.2381 
 1275   0.0000      23.649202       643.5275 
 1276   0.0000      23.654641       643.6755 
 1277   0.0000      23.664116       643.9333 
 1278   0.0000      23.673452       644.1874 
 1279   0.0000      23.676490       644.2700 
 1280   0.0000      23.685237       644.5081 
 1281   0.0000      23.694403       644.7575 
 1282   0.0000      23.702837       644.9870 
 1283   0.0000      23.712720       645.2559 
 1284   0.0000      23.728221       645.6777 
 1285   0.0000      23.769461       646.7999 
 1286   0.0000      23.776197       646.9832 
 1287   0.0000      23.853189       649.0783 
 1288   0.0000      23.865956       649.4257 
 1289   0.0000      23.890147       650.0840 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.153639
   1 C :   -0.207197
   2 C :   -0.098176
   3 C :   -0.173681
   4 C :   -0.191775
   5 H :    0.085395
   6 H :    0.087745
   7 H :    0.088828
   8 H :    0.083572
   9 H :    0.071029
  10 H :    0.062495
  11 H :    0.085009
  12 H :    0.088092
  13 H :    0.071283
  14 H :    0.095497
  15 C :   -0.214176
  16 C :   -0.157783
  17 C :   -0.131752
  18 C :   -0.202866
  19 C :   -0.075949
  20 H :    0.080386
  21 H :    0.074590
  22 H :    0.077372
  23 H :    0.071913
  24 H :    0.078043
  25 H :    0.083301
  26 H :    0.090840
  27 H :    0.076006
  28 H :    0.072421
  29 H :    0.079699
  30 C :   -0.156472
  31 C :   -0.179342
  32 C :   -0.147209
  33 C :   -0.141196
  34 C :   -0.178799
  35 H :    0.061295
  36 H :    0.092901
  37 H :    0.088235
  38 H :    0.080103
  39 H :    0.073132
  40 H :    0.082232
  41 H :    0.091793
  42 H :    0.065680
  43 H :    0.079426
  44 H :    0.089391
  45 C :   -0.143279
  46 C :   -0.215055
  47 C :   -0.100295
  48 C :   -0.194443
  49 C :   -0.189957
  50 H :    0.082949
  51 H :    0.090525
  52 H :    0.091963
  53 H :    0.084114
  54 H :    0.081975
  55 H :    0.090014
  56 H :    0.100633
  57 H :    0.054844
  58 H :    0.076522
  59 H :    0.085929
  60 C :   -0.146924
  61 C :   -0.159815
  62 C :   -0.209122
  63 C :   -0.150801
  64 C :   -0.155612
  65 H :    0.087535
  66 H :    0.068253
  67 H :    0.077941
  68 H :    0.092268
  69 H :    0.087318
  70 H :    0.098567
  71 H :    0.085367
  72 H :    0.071579
  73 H :    0.060258
  74 H :    0.094969
  75 C :   -0.140930
  76 C :   -0.225209
  77 C :   -0.091028
  78 C :   -0.212000
  79 C :   -0.155731
  80 H :    0.080904
  81 H :    0.106154
  82 H :    0.079297
  83 H :    0.083948
  84 H :    0.073440
  85 H :    0.074610
  86 H :    0.073908
  87 H :    0.090795
  88 H :    0.081557
  89 H :    0.084375
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238285
   1 C :   -0.243403
   2 C :   -0.235375
   3 C :   -0.238221
   4 C :   -0.238226
   5 H :    0.122312
   6 H :    0.119067
   7 H :    0.122257
   8 H :    0.124695
   9 H :    0.127524
  10 H :    0.106770
  11 H :    0.123484
  12 H :    0.117969
  13 H :    0.123959
  14 H :    0.107335
  15 C :   -0.238728
  16 C :   -0.253606
  17 C :   -0.217787
  18 C :   -0.234067
  19 C :   -0.240070
  20 H :    0.111840
  21 H :    0.126196
  22 H :    0.121338
  23 H :    0.121645
  24 H :    0.119492
  25 H :    0.111600
  26 H :    0.117067
  27 H :    0.125797
  28 H :    0.121678
  29 H :    0.107131
  30 C :   -0.258680
  31 C :   -0.238477
  32 C :   -0.245300
  33 C :   -0.229530
  34 C :   -0.228621
  35 H :    0.123252
  36 H :    0.125642
  37 H :    0.121506
  38 H :    0.117385
  39 H :    0.125311
  40 H :    0.112308
  41 H :    0.112949
  42 H :    0.126498
  43 H :    0.125317
  44 H :    0.109304
  45 C :   -0.235996
  46 C :   -0.240764
  47 C :   -0.231825
  48 C :   -0.254947
  49 C :   -0.242509
  50 H :    0.121657
  51 H :    0.120459
  52 H :    0.117569
  53 H :    0.122218
  54 H :    0.125985
  55 H :    0.128391
  56 H :    0.119150
  57 H :    0.121270
  58 H :    0.118699
  59 H :    0.116663
  60 C :   -0.235380
  61 C :   -0.231080
  62 C :   -0.246743
  63 C :   -0.236095
  64 C :   -0.236465
  65 H :    0.123368
  66 H :    0.116551
  67 H :    0.117110
  68 H :    0.101545
  69 H :    0.115563
  70 H :    0.122338
  71 H :    0.128199
  72 H :    0.125740
  73 H :    0.116796
  74 H :    0.116797
  75 C :   -0.214698
  76 C :   -0.252895
  77 C :   -0.260160
  78 C :   -0.248258
  79 C :   -0.234296
  80 H :    0.116181
  81 H :    0.122229
  82 H :    0.115978
  83 H :    0.122295
  84 H :    0.123603
  85 H :    0.126341
  86 H :    0.127706
  87 H :    0.117355
  88 H :    0.119224
  89 H :    0.114883

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.775537  s :     2.775537
      pz      :     1.017456  p :     3.029305
      px      :     1.005604
      py      :     1.006245
      dz2     :     0.098904  d :     0.394439
      dxz     :     0.066731
      dyz     :     0.036950
      dx2y2   :     0.088379
      dxy     :     0.103476
      f0      :     0.005740  f :     0.039004
      f+1     :     0.003949
      f-1     :     0.002360
      f+2     :     0.006826
      f-2     :     0.006595
      f+3     :     0.006761
      f-3     :     0.006773
  1 C s       :     2.780611  s :     2.780611
      pz      :     1.013226  p :     3.021904
      px      :     1.001276
      py      :     1.007402
      dz2     :     0.073423  d :     0.400602
      dxz     :     0.102386
      dyz     :     0.059098
      dx2y2   :     0.076105
      dxy     :     0.089590
      f0      :     0.005348  f :     0.040286
      f+1     :     0.007014
      f-1     :     0.004337
      f+2     :     0.005289
      f-2     :     0.005477
      f+3     :     0.007450
      f-3     :     0.005370
  2 C s       :     2.769197  s :     2.769197
      pz      :     1.023892  p :     3.034845
      px      :     1.000180
      py      :     1.010774
      dz2     :     0.090640  d :     0.391514
      dxz     :     0.051136
      dyz     :     0.083739
      dx2y2   :     0.062523
      dxy     :     0.103476
      f0      :     0.004734  f :     0.039818
      f+1     :     0.004441
      f-1     :     0.006326
      f+2     :     0.005327
      f-2     :     0.007212
      f+3     :     0.006035
      f-3     :     0.005743
  3 C s       :     2.774844  s :     2.774844
      pz      :     1.019424  p :     3.026410
      px      :     1.005270
      py      :     1.001716
      dz2     :     0.052704  d :     0.397300
      dxz     :     0.074068
      dyz     :     0.087762
      dx2y2   :     0.091949
      dxy     :     0.090818
      f0      :     0.003285  f :     0.039667
      f+1     :     0.006497
      f-1     :     0.003484
      f+2     :     0.005653
      f-2     :     0.005751
      f+3     :     0.008575
      f-3     :     0.006423
  4 C s       :     2.775521  s :     2.775521
      pz      :     1.022857  p :     3.032559
      px      :     0.996886
      py      :     1.012816
      dz2     :     0.043200  d :     0.391114
      dxz     :     0.106258
      dyz     :     0.075913
      dx2y2   :     0.075867
      dxy     :     0.089876
      f0      :     0.003819  f :     0.039033
      f+1     :     0.004312
      f-1     :     0.006841
      f+2     :     0.005078
      f-2     :     0.005225
      f+3     :     0.006316
      f-3     :     0.007441
  5 H s       :     0.819579  s :     0.819579
      pz      :     0.014584  p :     0.058109
      px      :     0.015613
      py      :     0.027912
  6 H s       :     0.820620  s :     0.820620
      pz      :     0.034401  p :     0.060313
      px      :     0.012549
      py      :     0.013363
  7 H s       :     0.822659  s :     0.822659
      pz      :     0.022944  p :     0.055084
      px      :     0.018304
      py      :     0.013836
  8 H s       :     0.821545  s :     0.821545
      pz      :     0.012762  p :     0.053760
      px      :     0.014089
      py      :     0.026909
  9 H s       :     0.815744  s :     0.815744
      pz      :     0.013475  p :     0.056732
      px      :     0.023497
      py      :     0.019759
 10 H s       :     0.825138  s :     0.825138
      pz      :     0.032603  p :     0.068092
      px      :     0.015543
      py      :     0.019946
 11 H s       :     0.818435  s :     0.818435
      pz      :     0.019572  p :     0.058081
      px      :     0.012483
      py      :     0.026025
 12 H s       :     0.823046  s :     0.823046
      pz      :     0.028539  p :     0.058985
      px      :     0.015254
      py      :     0.015192
 13 H s       :     0.822486  s :     0.822486
      pz      :     0.021831  p :     0.053555
      px      :     0.014804
      py      :     0.016920
 14 H s       :     0.824676  s :     0.824676
      pz      :     0.022762  p :     0.067989
      px      :     0.029449
      py      :     0.015778
 15 C s       :     2.767477  s :     2.767477
      pz      :     0.983568  p :     3.004388
      px      :     1.017000
      py      :     1.003821
      dz2     :     0.077508  d :     0.423482
      dxz     :     0.079971
      dyz     :     0.116003
      dx2y2   :     0.088203
      dxy     :     0.061798
      f0      :     0.008731  f :     0.043381
      f+1     :     0.005515
      f-1     :     0.005079
      f+2     :     0.005537
      f-2     :     0.007472
      f+3     :     0.004586
      f-3     :     0.006461
 16 C s       :     2.755266  s :     2.755266
      pz      :     1.001565  p :     3.039265
      px      :     1.013953
      py      :     1.023747
      dz2     :     0.073554  d :     0.413722
      dxz     :     0.102179
      dyz     :     0.094216
      dx2y2   :     0.070082
      dxy     :     0.073692
      f0      :     0.010635  f :     0.045352
      f+1     :     0.005072
      f-1     :     0.006173
      f+2     :     0.004431
      f-2     :     0.006912
      f+3     :     0.004766
      f-3     :     0.007363
 17 C s       :     2.770751  s :     2.770751
      pz      :     1.004786  p :     3.035279
      px      :     1.019512
      py      :     1.010980
      dz2     :     0.100372  d :     0.373186
      dxz     :     0.069348
      dyz     :     0.082891
      dx2y2   :     0.082263
      dxy     :     0.038312
      f0      :     0.005971  f :     0.038572
      f+1     :     0.007545
      f-1     :     0.008136
      f+2     :     0.004415
      f-2     :     0.005981
      f+3     :     0.005112
      f-3     :     0.001413
 18 C s       :     2.771897  s :     2.771897
      pz      :     0.994107  p :     3.018280
      px      :     1.017475
      py      :     1.006699
      dz2     :     0.059083  d :     0.402259
      dxz     :     0.099460
      dyz     :     0.101732
      dx2y2   :     0.057230
      dxy     :     0.084755
      f0      :     0.005878  f :     0.041630
      f+1     :     0.004804
      f-1     :     0.008661
      f+2     :     0.004965
      f-2     :     0.006069
      f+3     :     0.003148
      f-3     :     0.008104
 19 C s       :     2.740502  s :     2.740502
      pz      :     0.999494  p :     3.038357
      px      :     1.026359
      py      :     1.012504
      dz2     :     0.109693  d :     0.415256
      dxz     :     0.073603
      dyz     :     0.082684
      dx2y2   :     0.080503
      dxy     :     0.068774
      f0      :     0.006528  f :     0.045955
      f+1     :     0.007404
      f-1     :     0.010468
      f+2     :     0.007071
      f-2     :     0.005741
      f+3     :     0.006190
      f-3     :     0.002553
 20 H s       :     0.823983  s :     0.823983
      pz      :     0.017252  p :     0.064178
      px      :     0.031547
      py      :     0.015379
 21 H s       :     0.822643  s :     0.822643
      pz      :     0.018462  p :     0.051161
      px      :     0.013279
      py      :     0.019420
 22 H s       :     0.819017  s :     0.819017
      pz      :     0.018219  p :     0.059646
      px      :     0.026161
      py      :     0.015266
 23 H s       :     0.813491  s :     0.813491
      pz      :     0.019267  p :     0.064865
      px      :     0.021905
      py      :     0.023693
 24 H s       :     0.818852  s :     0.818852
      pz      :     0.014087  p :     0.061656
      px      :     0.034091
      py      :     0.013478
 25 H s       :     0.820105  s :     0.820105
      pz      :     0.016108  p :     0.068295
      px      :     0.018496
      py      :     0.033691
 26 H s       :     0.821438  s :     0.821438
      pz      :     0.022058  p :     0.061495
      px      :     0.020935
      py      :     0.018502
 27 H s       :     0.820221  s :     0.820221
      pz      :     0.017936  p :     0.053982
      px      :     0.020746
      py      :     0.015301
 28 H s       :     0.813543  s :     0.813543
      pz      :     0.016044  p :     0.064779
      px      :     0.019512
      py      :     0.029223
 29 H s       :     0.820337  s :     0.820337
      pz      :     0.019096  p :     0.072533
      px      :     0.035671
      py      :     0.017766
 30 C s       :     2.767992  s :     2.767992
      pz      :     1.009806  p :     3.023593
      px      :     1.014569
      py      :     0.999218
      dz2     :     0.098295  d :     0.422618
      dxz     :     0.080654
      dyz     :     0.041441
      dx2y2   :     0.090775
      dxy     :     0.111453
      f0      :     0.005274  f :     0.044477
      f+1     :     0.007265
      f-1     :     0.003759
      f+2     :     0.004324
      f-2     :     0.008169
      f+3     :     0.008793
      f-3     :     0.006894
 31 C s       :     2.764678  s :     2.764678
      pz      :     1.016197  p :     3.024363
      px      :     1.005689
      py      :     1.002477
      dz2     :     0.056381  d :     0.407600
      dxz     :     0.102171
      dyz     :     0.085787
      dx2y2   :     0.089189
      dxy     :     0.074072
      f0      :     0.006790  f :     0.041835
      f+1     :     0.005628
      f-1     :     0.004607
      f+2     :     0.006137
      f-2     :     0.005877
      f+3     :     0.007206
      f-3     :     0.005590
 32 C s       :     2.760665  s :     2.760665
      pz      :     0.999947  p :     3.022259
      px      :     1.014166
      py      :     1.008146
      dz2     :     0.084659  d :     0.419808
      dxz     :     0.077067
      dyz     :     0.087968
      dx2y2   :     0.069272
      dxy     :     0.100843
      f0      :     0.003161  f :     0.042569
      f+1     :     0.006383
      f-1     :     0.007400
      f+2     :     0.007700
      f-2     :     0.005950
      f+3     :     0.004751
      f-3     :     0.007225
 33 C s       :     2.773103  s :     2.773103
      pz      :     1.015305  p :     3.026113
      px      :     1.012947
      py      :     0.997861
      dz2     :     0.046728  d :     0.390969
      dxz     :     0.087455
      dyz     :     0.094927
      dx2y2   :     0.059501
      dxy     :     0.102358
      f0      :     0.005516  f :     0.039345
      f+1     :     0.004817
      f-1     :     0.004608
      f+2     :     0.005434
      f-2     :     0.005929
      f+3     :     0.006924
      f-3     :     0.006117
 34 C s       :     2.776257  s :     2.776257
      pz      :     1.009877  p :     3.026634
      px      :     1.012117
      py      :     1.004641
      dz2     :     0.072689  d :     0.385593
      dxz     :     0.067869
      dyz     :     0.075284
      dx2y2   :     0.079720
      dxy     :     0.090030
      f0      :     0.005226  f :     0.040137
      f+1     :     0.003290
      f-1     :     0.005206
      f+2     :     0.003722
      f-2     :     0.008480
      f+3     :     0.005417
      f-3     :     0.008794
 35 H s       :     0.816870  s :     0.816870
      pz      :     0.031073  p :     0.059878
      px      :     0.015351
      py      :     0.013454
 36 H s       :     0.822414  s :     0.822414
      pz      :     0.010738  p :     0.051944
      px      :     0.015568
      py      :     0.025638
 37 H s       :     0.820994  s :     0.820994
      pz      :     0.018312  p :     0.057501
      px      :     0.013635
      py      :     0.025553
 38 H s       :     0.821102  s :     0.821102
      pz      :     0.019968  p :     0.061513
      px      :     0.026571
      py      :     0.014974
 39 H s       :     0.819685  s :     0.819685
      pz      :     0.026571  p :     0.055003
      px      :     0.013964
      py      :     0.014468
 40 H s       :     0.821799  s :     0.821799
      pz      :     0.016169  p :     0.065893
      px      :     0.028791
      py      :     0.020933
 41 H s       :     0.822871  s :     0.822871
      pz      :     0.021136  p :     0.064180
      px      :     0.024517
      py      :     0.018527
 42 H s       :     0.818096  s :     0.818096
      pz      :     0.016942  p :     0.055406
      px      :     0.017020
      py      :     0.021444
 43 H s       :     0.817725  s :     0.817725
      pz      :     0.015737  p :     0.056959
      px      :     0.024826
      py      :     0.016397
 44 H s       :     0.825864  s :     0.825864
      pz      :     0.034546  p :     0.064832
      px      :     0.015113
      py      :     0.015173
 45 C s       :     2.794802  s :     2.794802
      pz      :     1.019086  p :     3.031452
      px      :     1.008493
      py      :     1.003873
      dz2     :     0.073769  d :     0.371958
      dxz     :     0.063868
      dyz     :     0.059826
      dx2y2   :     0.074864
      dxy     :     0.099630
      f0      :     0.004532  f :     0.037784
      f+1     :     0.005358
      f-1     :     0.002215
      f+2     :     0.003914
      f-2     :     0.007089
      f+3     :     0.008085
      f-3     :     0.006591
 46 C s       :     2.800965  s :     2.800965
      pz      :     1.019568  p :     3.024097
      px      :     1.005940
      py      :     0.998589
      dz2     :     0.039618  d :     0.379346
      dxz     :     0.094876
      dyz     :     0.081300
      dx2y2   :     0.087025
      dxy     :     0.076527
      f0      :     0.002936  f :     0.036356
      f+1     :     0.005640
      f-1     :     0.005812
      f+2     :     0.004791
      f-2     :     0.004012
      f+3     :     0.007829
      f-3     :     0.005337
 47 C s       :     2.790667  s :     2.790667
      pz      :     1.022714  p :     3.032201
      px      :     1.012943
      py      :     0.996545
      dz2     :     0.087788  d :     0.371106
      dxz     :     0.050221
      dyz     :     0.045917
      dx2y2   :     0.084389
      dxy     :     0.102791
      f0      :     0.005857  f :     0.037850
      f+1     :     0.002491
      f-1     :     0.003203
      f+2     :     0.006683
      f-2     :     0.005865
      f+3     :     0.007145
      f-3     :     0.006605
 48 C s       :     2.777237  s :     2.777237
      pz      :     1.022884  p :     3.037955
      px      :     1.013897
      py      :     1.001174
      dz2     :     0.056919  d :     0.399560
      dxz     :     0.097943
      dyz     :     0.073273
      dx2y2   :     0.099440
      dxy     :     0.071985
      f0      :     0.003967  f :     0.040194
      f+1     :     0.006388
      f-1     :     0.004586
      f+2     :     0.007125
      f-2     :     0.003605
      f+3     :     0.005506
      f-3     :     0.009017
 49 C s       :     2.784506  s :     2.784506
      pz      :     1.021299  p :     3.034226
      px      :     1.006576
      py      :     1.006351
      dz2     :     0.082851  d :     0.386217
      dxz     :     0.059943
      dyz     :     0.073357
      dx2y2   :     0.091533
      dxy     :     0.078533
      f0      :     0.004516  f :     0.037560
      f+1     :     0.003211
      f-1     :     0.005751
      f+2     :     0.005407
      f-2     :     0.006339
      f+3     :     0.004975
      f-3     :     0.007361
 50 H s       :     0.820830  s :     0.820830
      pz      :     0.032290  p :     0.057514
      px      :     0.013135
      py      :     0.012089
 51 H s       :     0.823101  s :     0.823101
      pz      :     0.016257  p :     0.056440
      px      :     0.016049
      py      :     0.024134
 52 H s       :     0.826182  s :     0.826182
      pz      :     0.021074  p :     0.056249
      px      :     0.014335
      py      :     0.020840
 53 H s       :     0.823717  s :     0.823717
      pz      :     0.022261  p :     0.054065
      px      :     0.021164
      py      :     0.010640
 54 H s       :     0.813946  s :     0.813946
      pz      :     0.033898  p :     0.060069
      px      :     0.012955
      py      :     0.013216
 55 H s       :     0.814924  s :     0.814924
      pz      :     0.014474  p :     0.056685
      px      :     0.021535
      py      :     0.020677
 56 H s       :     0.821649  s :     0.821649
      pz      :     0.024944  p :     0.059201
      px      :     0.019763
      py      :     0.014493
 57 H s       :     0.820818  s :     0.820818
      pz      :     0.018435  p :     0.057912
      px      :     0.012304
      py      :     0.027174
 58 H s       :     0.819621  s :     0.819621
      pz      :     0.017859  p :     0.061680
      px      :     0.028685
      py      :     0.015136
 59 H s       :     0.824016  s :     0.824016
      pz      :     0.031431  p :     0.059321
      px      :     0.014993
      py      :     0.012898
 60 C s       :     2.779969  s :     2.779969
      pz      :     1.006377  p :     3.023408
      px      :     1.005704
      py      :     1.011328
      dz2     :     0.085260  d :     0.392732
      dxz     :     0.099127
      dyz     :     0.060945
      dx2y2   :     0.063907
      dxy     :     0.083493
      f0      :     0.006334  f :     0.039271
      f+1     :     0.007812
      f-1     :     0.005590
      f+2     :     0.003898
      f-2     :     0.006029
      f+3     :     0.004573
      f-3     :     0.005035
 61 C s       :     2.763615  s :     2.763615
      pz      :     1.015055  p :     3.042108
      px      :     0.997705
      py      :     1.029348
      dz2     :     0.086373  d :     0.386198
      dxz     :     0.063039
      dyz     :     0.094867
      dx2y2   :     0.064272
      dxy     :     0.077647
      f0      :     0.006271  f :     0.039158
      f+1     :     0.008486
      f-1     :     0.004759
      f+2     :     0.006459
      f-2     :     0.003407
      f+3     :     0.004272
      f-3     :     0.005504
 62 C s       :     2.776317  s :     2.776317
      pz      :     1.001310  p :     3.036957
      px      :     1.009994
      py      :     1.025652
      dz2     :     0.105039  d :     0.393691
      dxz     :     0.090261
      dyz     :     0.032744
      dx2y2   :     0.098751
      dxy     :     0.066896
      f0      :     0.004787  f :     0.039778
      f+1     :     0.006839
      f-1     :     0.004300
      f+2     :     0.004806
      f-2     :     0.007518
      f+3     :     0.005962
      f-3     :     0.005565
 63 C s       :     2.795283  s :     2.795283
      pz      :     1.006871  p :     3.024119
      px      :     1.011320
      py      :     1.005928
      dz2     :     0.068404  d :     0.378255
      dxz     :     0.088675
      dyz     :     0.092331
      dx2y2   :     0.066135
      dxy     :     0.062710
      f0      :     0.008128  f :     0.038437
      f+1     :     0.005480
      f-1     :     0.003165
      f+2     :     0.006971
      f-2     :     0.006456
      f+3     :     0.003468
      f-3     :     0.004769
 64 C s       :     2.779396  s :     2.779396
      pz      :     1.008714  p :     3.034139
      px      :     1.008793
      py      :     1.016632
      dz2     :     0.090434  d :     0.384590
      dxz     :     0.071468
      dyz     :     0.050256
      dx2y2   :     0.089191
      dxy     :     0.083241
      f0      :     0.003365  f :     0.038341
      f+1     :     0.005183
      f-1     :     0.006554
      f+2     :     0.007280
      f-2     :     0.004081
      f+3     :     0.005946
      f-3     :     0.005932
 65 H s       :     0.822832  s :     0.822832
      pz      :     0.011151  p :     0.053800
      px      :     0.013306
      py      :     0.029343
 66 H s       :     0.824198  s :     0.824198
      pz      :     0.019908  p :     0.059250
      px      :     0.019683
      py      :     0.019660
 67 H s       :     0.824005  s :     0.824005
      pz      :     0.012738  p :     0.058886
      px      :     0.026927
      py      :     0.019221
 68 H s       :     0.824540  s :     0.824540
      pz      :     0.026569  p :     0.073915
      px      :     0.017904
      py      :     0.029442
 69 H s       :     0.818918  s :     0.818918
      pz      :     0.015387  p :     0.065519
      px      :     0.015629
      py      :     0.034502
 70 H s       :     0.825339  s :     0.825339
      pz      :     0.029336  p :     0.052323
      px      :     0.012050
      py      :     0.010937
 71 H s       :     0.819387  s :     0.819387
      pz      :     0.017025  p :     0.052414
      px      :     0.010424
      py      :     0.024966
 72 H s       :     0.818816  s :     0.818816
      pz      :     0.014888  p :     0.055445
      px      :     0.026003
      py      :     0.014553
 73 H s       :     0.821801  s :     0.821801
      pz      :     0.030594  p :     0.061403
      px      :     0.013492
      py      :     0.017317
 74 H s       :     0.823210  s :     0.823210
      pz      :     0.012928  p :     0.059993
      px      :     0.014747
      py      :     0.032318
 75 C s       :     2.786087  s :     2.786087
      pz      :     0.993165  p :     3.036147
      px      :     1.033698
      py      :     1.009283
      dz2     :     0.092083  d :     0.356338
      dxz     :     0.053356
      dyz     :     0.089712
      dx2y2   :     0.027472
      dxy     :     0.093715
      f0      :     0.006476  f :     0.036126
      f+1     :     0.004884
      f-1     :     0.006167
      f+2     :     0.007457
      f-2     :     0.004981
      f+3     :     0.001519
      f-3     :     0.004641
 76 C s       :     2.759483  s :     2.759483
      pz      :     0.988517  p :     3.030747
      px      :     1.017272
      py      :     1.024958
      dz2     :     0.058929  d :     0.418448
      dxz     :     0.114330
      dyz     :     0.095889
      dx2y2   :     0.076075
      dxy     :     0.073226
      f0      :     0.006094  f :     0.044218
      f+1     :     0.003799
      f-1     :     0.010095
      f+2     :     0.007115
      f-2     :     0.004522
      f+3     :     0.006361
      f-3     :     0.006232
 77 C s       :     2.741631  s :     2.741631
      pz      :     1.005117  p :     3.022560
      px      :     1.000562
      py      :     1.016881
      dz2     :     0.104274  d :     0.446932
      dxz     :     0.077490
      dyz     :     0.114948
      dx2y2   :     0.066230
      dxy     :     0.083990
      f0      :     0.007175  f :     0.049037
      f+1     :     0.007643
      f-1     :     0.010620
      f+2     :     0.004790
      f-2     :     0.008463
      f+3     :     0.005571
      f-3     :     0.004775
 78 C s       :     2.766287  s :     2.766287
      pz      :     1.009762  p :     3.019781
      px      :     1.021665
      py      :     0.988354
      dz2     :     0.089404  d :     0.419055
      dxz     :     0.091223
      dyz     :     0.091491
      dx2y2   :     0.064792
      dxy     :     0.082146
      f0      :     0.007221  f :     0.043136
      f+1     :     0.006059
      f-1     :     0.010811
      f+2     :     0.005199
      f-2     :     0.004500
      f+3     :     0.004537
      f-3     :     0.004809
 79 C s       :     2.772050  s :     2.772050
      pz      :     0.991393  p :     3.030196
      px      :     1.033116
      py      :     1.005687
      dz2     :     0.084673  d :     0.393230
      dxz     :     0.055170
      dyz     :     0.102291
      dx2y2   :     0.087967
      dxy     :     0.063130
      f0      :     0.005705  f :     0.038820
      f+1     :     0.004294
      f-1     :     0.007452
      f+2     :     0.003601
      f-2     :     0.006787
      f+3     :     0.005247
      f-3     :     0.005734
 80 H s       :     0.812292  s :     0.812292
      pz      :     0.019106  p :     0.071527
      px      :     0.031919
      py      :     0.020501
 81 H s       :     0.824236  s :     0.824236
      pz      :     0.010303  p :     0.053535
      px      :     0.024050
      py      :     0.019182
 82 H s       :     0.822317  s :     0.822317
      pz      :     0.023288  p :     0.061705
      px      :     0.024822
      py      :     0.013595
 83 H s       :     0.818294  s :     0.818294
      pz      :     0.018106  p :     0.059411
      px      :     0.027036
      py      :     0.014269
 84 H s       :     0.810785  s :     0.810785
      pz      :     0.018791  p :     0.065612
      px      :     0.023520
      py      :     0.023302
 85 H s       :     0.816872  s :     0.816872
      pz      :     0.013176  p :     0.056786
      px      :     0.030005
      py      :     0.013605
 86 H s       :     0.821999  s :     0.821999
      pz      :     0.011109  p :     0.050296
      px      :     0.017275
      py      :     0.021912
 87 H s       :     0.821333  s :     0.821333
      pz      :     0.016970  p :     0.061312
      px      :     0.029091
      py      :     0.015251
 88 H s       :     0.819909  s :     0.819909
      pz      :     0.014620  p :     0.060867
      px      :     0.033035
      py      :     0.013212
 89 H s       :     0.822535  s :     0.822535
      pz      :     0.028715  p :     0.062583
      px      :     0.017799
      py      :     0.016069


                      *****************************
                      * 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      6.1536     6.0000    -0.1536     3.8831     3.8831    -0.0000
  1 C      6.2072     6.0000    -0.2072     3.9179     3.9179    -0.0000
  2 C      6.0982     6.0000    -0.0982     3.8393     3.8393    -0.0000
  3 C      6.1737     6.0000    -0.1737     3.9107     3.9107     0.0000
  4 C      6.1918     6.0000    -0.1918     3.8951     3.8951     0.0000
  5 H      0.9146     1.0000     0.0854     0.9739     0.9739    -0.0000
  6 H      0.9123     1.0000     0.0877     0.9740     0.9740     0.0000
  7 H      0.9112     1.0000     0.0888     0.9705     0.9705     0.0000
  8 H      0.9164     1.0000     0.0836     0.9759     0.9759     0.0000
  9 H      0.9290     1.0000     0.0710     0.9799     0.9799     0.0000
 10 H      0.9375     1.0000     0.0625     0.9934     0.9934     0.0000
 11 H      0.9150     1.0000     0.0850     0.9728     0.9728     0.0000
 12 H      0.9119     1.0000     0.0881     0.9806     0.9806     0.0000
 13 H      0.9287     1.0000     0.0713     0.9731     0.9731     0.0000
 14 H      0.9045     1.0000     0.0955     0.9726     0.9726     0.0000
 15 C      6.2142     6.0000    -0.2142     3.8970     3.8970    -0.0000
 16 C      6.1578     6.0000    -0.1578     3.8727     3.8727    -0.0000
 17 C      6.1318     6.0000    -0.1318     3.8785     3.8785    -0.0000
 18 C      6.2029     6.0000    -0.2029     3.9280     3.9280    -0.0000
 19 C      6.0759     6.0000    -0.0759     3.8980     3.8980    -0.0000
 20 H      0.9196     1.0000     0.0804     0.9724     0.9724    -0.0000
 21 H      0.9254     1.0000     0.0746     0.9716     0.9716    -0.0000
 22 H      0.9226     1.0000     0.0774     0.9779     0.9779    -0.0000
 23 H      0.9281     1.0000     0.0719     0.9840     0.9840    -0.0000
 24 H      0.9220     1.0000     0.0780     0.9867     0.9867    -0.0000
 25 H      0.9167     1.0000     0.0833     0.9828     0.9828     0.0000
 26 H      0.9092     1.0000     0.0908     0.9734     0.9734    -0.0000
 27 H      0.9240     1.0000     0.0760     0.9752     0.9752    -0.0000
 28 H      0.9276     1.0000     0.0724     0.9823     0.9823    -0.0000
 29 H      0.9203     1.0000     0.0797     0.9859     0.9859     0.0000
 30 C      6.1565     6.0000    -0.1565     3.8547     3.8547    -0.0000
 31 C      6.1793     6.0000    -0.1793     3.9242     3.9242     0.0000
 32 C      6.1472     6.0000    -0.1472     3.8881     3.8881     0.0000
 33 C      6.1412     6.0000    -0.1412     3.9074     3.9074     0.0000
 34 C      6.1788     6.0000    -0.1788     3.9048     3.9048    -0.0000
 35 H      0.9387     1.0000     0.0613     0.9777     0.9777    -0.0000
 36 H      0.9071     1.0000     0.0929     0.9691     0.9691    -0.0000
 37 H      0.9118     1.0000     0.0882     0.9760     0.9760     0.0000
 38 H      0.9199     1.0000     0.0801     0.9731     0.9731    -0.0000
 39 H      0.9269     1.0000     0.0731     0.9746     0.9746     0.0000
 40 H      0.9178     1.0000     0.0822     0.9795     0.9795     0.0000
 41 H      0.9082     1.0000     0.0918     0.9796     0.9796     0.0000
 42 H      0.9343     1.0000     0.0657     0.9835     0.9835     0.0000
 43 H      0.9206     1.0000     0.0794     0.9758     0.9758    -0.0000
 44 H      0.9106     1.0000     0.0894     0.9724     0.9724     0.0000
 45 C      6.1433     6.0000    -0.1433     3.8815     3.8815    -0.0000
 46 C      6.2151     6.0000    -0.2151     3.8993     3.8993    -0.0000
 47 C      6.1003     6.0000    -0.1003     3.8796     3.8796    -0.0000
 48 C      6.1944     6.0000    -0.1944     3.8724     3.8724    -0.0000
 49 C      6.1900     6.0000    -0.1900     3.8621     3.8621    -0.0000
 50 H      0.9171     1.0000     0.0829     0.9786     0.9786     0.0000
 51 H      0.9095     1.0000     0.0905     0.9744     0.9744    -0.0000
 52 H      0.9080     1.0000     0.0920     0.9725     0.9725     0.0000
 53 H      0.9159     1.0000     0.0841     0.9714     0.9714    -0.0000
 54 H      0.9180     1.0000     0.0820     0.9812     0.9812    -0.0000
 55 H      0.9100     1.0000     0.0900     0.9789     0.9789    -0.0000
 56 H      0.8994     1.0000     0.1006     0.9716     0.9716    -0.0000
 57 H      0.9452     1.0000     0.0548     0.9851     0.9851     0.0000
 58 H      0.9235     1.0000     0.0765     0.9765     0.9765     0.0000
 59 H      0.9141     1.0000     0.0859     0.9769     0.9769    -0.0000
 60 C      6.1469     6.0000    -0.1469     3.8831     3.8831    -0.0000
 61 C      6.1598     6.0000    -0.1598     3.8908     3.8908    -0.0000
 62 C      6.2091     6.0000    -0.2091     3.8949     3.8949    -0.0000
 63 C      6.1508     6.0000    -0.1508     3.8791     3.8791    -0.0000
 64 C      6.1556     6.0000    -0.1556     3.9158     3.9158     0.0000
 65 H      0.9125     1.0000     0.0875     0.9764     0.9764    -0.0000
 66 H      0.9317     1.0000     0.0683     0.9805     0.9805    -0.0000
 67 H      0.9221     1.0000     0.0779     0.9744     0.9744     0.0000
 68 H      0.9077     1.0000     0.0923     0.9772     0.9772    -0.0000
 69 H      0.9127     1.0000     0.0873     0.9738     0.9738    -0.0000
 70 H      0.9014     1.0000     0.0986     0.9692     0.9692    -0.0000
 71 H      0.9146     1.0000     0.0854     0.9717     0.9717    -0.0000
 72 H      0.9284     1.0000     0.0716     0.9887     0.9887    -0.0000
 73 H      0.9397     1.0000     0.0603     0.9922     0.9922    -0.0000
 74 H      0.9050     1.0000     0.0950     0.9734     0.9734    -0.0000
 75 C      6.1409     6.0000    -0.1409     3.8790     3.8790     0.0000
 76 C      6.2252     6.0000    -0.2252     3.8926     3.8926     0.0000
 77 C      6.0910     6.0000    -0.0910     3.8833     3.8833    -0.0000
 78 C      6.2120     6.0000    -0.2120     3.9105     3.9105    -0.0000
 79 C      6.1557     6.0000    -0.1557     3.8938     3.8938     0.0000
 80 H      0.9191     1.0000     0.0809     0.9817     0.9817    -0.0000
 81 H      0.8938     1.0000     0.1062     0.9713     0.9713     0.0000
 82 H      0.9207     1.0000     0.0793     0.9752     0.9752     0.0000
 83 H      0.9161     1.0000     0.0839     0.9724     0.9724     0.0000
 84 H      0.9266     1.0000     0.0734     0.9763     0.9763    -0.0000
 85 H      0.9254     1.0000     0.0746     0.9760     0.9760    -0.0000
 86 H      0.9261     1.0000     0.0739     0.9714     0.9714    -0.0000
 87 H      0.9092     1.0000     0.0908     0.9708     0.9708    -0.0000
 88 H      0.9184     1.0000     0.0816     0.9795     0.9795    -0.0000
 89 H      0.9156     1.0000     0.0844     0.9775     0.9775    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9738 B(  0-C ,  4-C ) :   0.9654 B(  0-C ,  5-H ) :   0.9919 
B(  0-C ,  6-H ) :   0.9955 B(  1-C ,  2-C ) :   0.9692 B(  1-C ,  7-H ) :   0.9934 
B(  1-C ,  8-H ) :   0.9940 B(  2-C ,  3-C ) :   0.9627 B(  2-C ,  9-H ) :   0.9940 
B(  2-C , 10-H ) :   0.9866 B(  3-C ,  4-C ) :   0.9749 B(  3-C , 11-H ) :   1.0003 
B(  3-C , 12-H ) :   0.9934 B(  4-C , 13-H ) :   0.9968 B(  4-C , 14-H ) :   0.9905 
B( 15-C , 16-C ) :   0.9618 B( 15-C , 19-C ) :   0.9617 B( 15-C , 20-H ) :   1.0010 
B( 15-C , 21-H ) :   1.0046 B( 16-C , 17-C ) :   0.9621 B( 16-C , 22-H ) :   0.9917 
B( 16-C , 23-H ) :   0.9967 B( 17-C , 18-C ) :   0.9695 B( 17-C , 24-H ) :   0.9912 
B( 17-C , 25-H ) :   0.9942 B( 18-C , 19-C ) :   0.9821 B( 18-C , 26-H ) :   0.9960 
B( 18-C , 27-H ) :   0.9955 B( 19-C , 28-H ) :   0.9982 B( 19-C , 29-H ) :   0.9994 
B( 30-C , 31-C ) :   0.9734 B( 30-C , 34-C ) :   0.9518 B( 30-C , 35-H ) :   1.0019 
B( 30-C , 36-H ) :   0.9856 B( 31-C , 32-C ) :   0.9767 B( 31-C , 37-H ) :   0.9872 
B( 31-C , 38-H ) :   0.9946 B( 32-C , 33-C ) :   0.9690 B( 32-C , 39-H ) :   0.9913 
B( 32-C , 40-H ) :   0.9927 B( 33-C , 34-C ) :   0.9805 B( 33-C , 41-H ) :   0.9906 
B( 33-C , 42-H ) :   0.9916 B( 34-C , 43-H ) :   0.9928 B( 34-C , 44-H ) :   0.9925 
B( 45-C , 46-C ) :   0.9673 B( 45-C , 49-C ) :   0.9687 B( 45-C , 50-H ) :   0.9915 
B( 45-C , 51-H ) :   0.9855 B( 46-C , 47-C ) :   0.9726 B( 46-C , 52-H ) :   0.9897 
B( 46-C , 53-H ) :   0.9929 B( 47-C , 48-C ) :   0.9652 B( 47-C , 54-H ) :   0.9905 
B( 47-C , 55-H ) :   0.9851 B( 48-C , 49-C ) :   0.9493 B( 48-C , 56-H ) :   0.9908 
B( 48-C , 57-H ) :   0.9965 B( 49-C , 58-H ) :   0.9980 B( 49-C , 59-H ) :   0.9899 
B( 60-C , 61-C ) :   0.9639 B( 60-C , 64-C ) :   0.9747 B( 60-C , 65-H ) :   0.9926 
B( 60-C , 66-H ) :   0.9970 B( 61-C , 62-C ) :   0.9648 B( 61-C , 67-H ) :   0.9962 
B( 61-C , 68-H ) :   0.9931 B( 62-C , 63-C ) :   0.9644 B( 62-C , 69-H ) :   1.0023 
B( 62-C , 70-H ) :   0.9887 B( 63-C , 64-C ) :   0.9735 B( 63-C , 71-H ) :   0.9969 
B( 63-C , 72-H ) :   0.9872 B( 64-C , 73-H ) :   1.0001 B( 64-C , 74-H ) :   0.9851 
B( 75-C , 76-C ) :   0.9595 B( 75-C , 79-C ) :   0.9708 B( 75-C , 80-H ) :   0.9958 
B( 75-C , 81-H ) :   0.9763 B( 76-C , 77-C ) :   0.9646 B( 76-C , 82-H ) :   0.9967 
B( 76-C , 83-H ) :   0.9948 B( 77-C , 78-C ) :   0.9720 B( 77-C , 84-H ) :   1.0012 
B( 77-C , 85-H ) :   0.9984 B( 78-C , 79-C ) :   0.9665 B( 78-C , 86-H ) :   0.9959 
B( 78-C , 87-H ) :   0.9947 B( 79-C , 88-H ) :   0.9968 B( 79-C , 89-H ) :   0.9959 


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

Total SCF time: 0 days 0 hours 4 min 3 sec 

Total time                  ....     243.379 sec
Sum of individual times     ....     239.466 sec  ( 98.4%)

Fock matrix formation       ....     225.157 sec  ( 92.5%)
  Split-RI-J                ....      21.022 sec  (  9.3% of F)
  Chain of spheres X        ....     203.248 sec  ( 90.3% of F)
Diagonalization             ....       2.176 sec  (  0.9%)
Density matrix formation    ....       0.311 sec  (  0.1%)
Population analysis         ....       0.547 sec  (  0.2%)
Initial guess               ....       2.023 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.684 sec  (  0.7%)
SOSCF solution              ....       1.992 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 292.5 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 (    0.132 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.928 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 (    1.944 sec)
  Aux angular momentum 1               ... done (    2.911 sec)
  Aux angular momentum 2               ... done (    3.077 sec)
  Aux angular momentum 3               ... done (    1.969 sec)
  Aux angular momentum 4               ... done (    0.826 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.005 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     1.054 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.349 sec

  Phase 2 completed in     8.074 sec
RI-Integral transformation completed in    19.088 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 =  1256.616 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.065292906 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                  ...    24054
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4105.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6324e-01 (   9.0 sec)
     CP-SCF ITERATION   1:   3.4695e-02 (   9.2 sec)
     CP-SCF ITERATION   2:   7.6650e-03 (   9.2 sec)
     CP-SCF ITERATION   3:   1.4964e-03 (   9.4 sec)
     CP-SCF ITERATION   4:   4.4241e-04 (   9.3 sec)
     CP-SCF ITERATION   5:   9.0632e-05 (   9.3 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   402976
Total number of batches                      ...     6341
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4478
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 :   -0.161024
   1 C :   -0.215003
   2 C :   -0.104296
   3 C :   -0.181302
   4 C :   -0.199445
   5 H :    0.089056
   6 H :    0.091541
   7 H :    0.092795
   8 H :    0.087375
   9 H :    0.075149
  10 H :    0.064414
  11 H :    0.088912
  12 H :    0.091894
  13 H :    0.075047
  14 H :    0.099170
  15 C :   -0.222564
  16 C :   -0.164806
  17 C :   -0.139048
  18 C :   -0.210947
  19 C :   -0.083565
  20 H :    0.084216
  21 H :    0.078471
  22 H :    0.081446
  23 H :    0.075979
  24 H :    0.081928
  25 H :    0.087184
  26 H :    0.094733
  27 H :    0.079827
  28 H :    0.076183
  29 H :    0.083650
  30 C :   -0.164104
  31 C :   -0.187116
  32 C :   -0.155027
  33 C :   -0.148563
  34 C :   -0.186799
  35 H :    0.064946
  36 H :    0.096811
  37 H :    0.092127
  38 H :    0.083883
  39 H :    0.076946
  40 H :    0.086259
  41 H :    0.095853
  42 H :    0.069177
  43 H :    0.083302
  44 H :    0.093292
  45 C :   -0.150787
  46 C :   -0.222801
  47 C :   -0.108471
  48 C :   -0.201418
  49 C :   -0.197194
  50 H :    0.086772
  51 H :    0.094228
  52 H :    0.095813
  53 H :    0.087852
  54 H :    0.085878
  55 H :    0.094173
  56 H :    0.104464
  57 H :    0.057932
  58 H :    0.080370
  59 H :    0.089709
  60 C :   -0.154665
  61 C :   -0.167868
  62 C :   -0.217567
  63 C :   -0.158638
  64 C :   -0.163382
  65 H :    0.091652
  66 H :    0.071772
  67 H :    0.082192
  68 H :    0.096328
  69 H :    0.091260
  70 H :    0.102668
  71 H :    0.089575
  72 H :    0.075360
  73 H :    0.064050
  74 H :    0.098767
  75 C :   -0.148813
  76 C :   -0.233425
  77 C :   -0.098294
  78 C :   -0.219926
  79 C :   -0.163320
  80 H :    0.085059
  81 H :    0.110027
  82 H :    0.083112
  83 H :    0.087958
  84 H :    0.077320
  85 H :    0.078488
  86 H :    0.077716
  87 H :    0.094431
  88 H :    0.085226
  89 H :    0.088461
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.241647
   1 C :   -0.247069
   2 C :   -0.238592
   3 C :   -0.241630
   4 C :   -0.241780
   5 H :    0.124028
   6 H :    0.120800
   7 H :    0.124020
   8 H :    0.126488
   9 H :    0.129186
  10 H :    0.108418
  11 H :    0.125158
  12 H :    0.119758
  13 H :    0.125590
  14 H :    0.109138
  15 C :   -0.242567
  16 C :   -0.256495
  17 C :   -0.221410
  18 C :   -0.237836
  19 C :   -0.242406
  20 H :    0.113484
  21 H :    0.127795
  22 H :    0.123008
  23 H :    0.123272
  24 H :    0.121257
  25 H :    0.113312
  26 H :    0.118791
  27 H :    0.127459
  28 H :    0.123185
  29 H :    0.108807
  30 C :   -0.261933
  31 C :   -0.241856
  32 C :   -0.248395
  33 C :   -0.232996
  34 C :   -0.232316
  35 H :    0.124680
  36 H :    0.127412
  37 H :    0.123242
  38 H :    0.119018
  39 H :    0.126915
  40 H :    0.114050
  41 H :    0.114804
  42 H :    0.128112
  43 H :    0.126986
  44 H :    0.111049
  45 C :   -0.239544
  46 C :   -0.244663
  47 C :   -0.235263
  48 C :   -0.258170
  49 C :   -0.246067
  50 H :    0.123472
  51 H :    0.122315
  52 H :    0.119458
  53 H :    0.123987
  54 H :    0.127720
  55 H :    0.130276
  56 H :    0.120974
  57 H :    0.122826
  58 H :    0.120365
  59 H :    0.118476
  60 C :   -0.239028
  61 C :   -0.234311
  62 C :   -0.250218
  63 C :   -0.240039
  64 C :   -0.239813
  65 H :    0.125193
  66 H :    0.118263
  67 H :    0.118825
  68 H :    0.103283
  69 H :    0.117184
  70 H :    0.124172
  71 H :    0.129983
  72 H :    0.127589
  73 H :    0.118442
  74 H :    0.118588
  75 C :   -0.218786
  76 C :   -0.256209
  77 C :   -0.262506
  78 C :   -0.251853
  79 C :   -0.237680
  80 H :    0.117901
  81 H :    0.124186
  82 H :    0.117580
  83 H :    0.123931
  84 H :    0.125076
  85 H :    0.127878
  86 H :    0.129320
  87 H :    0.119024
  88 H :    0.120903
  89 H :    0.116663

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.773792  s :     2.773792
      pz      :     1.009644  p :     3.003141
      px      :     0.995589
      py      :     0.997908
      dz2     :     0.103873  d :     0.419908
      dxz     :     0.071788
      dyz     :     0.042818
      dx2y2   :     0.093403
      dxy     :     0.108026
      f0      :     0.006722  f :     0.044806
      f+1     :     0.004747
      f-1     :     0.003083
      f+2     :     0.007523
      f-2     :     0.007338
      f+3     :     0.007822
      f-3     :     0.007572
  1 C s       :     2.778907  s :     2.778907
      pz      :     1.004604  p :     2.995928
      px      :     0.992161
      py      :     0.999164
      dz2     :     0.078434  d :     0.426136
      dxz     :     0.106799
      dyz     :     0.065002
      dx2y2   :     0.081733
      dxy     :     0.094169
      f0      :     0.006077  f :     0.046097
      f+1     :     0.007804
      f-1     :     0.005223
      f+2     :     0.006284
      f-2     :     0.006244
      f+3     :     0.008328
      f-3     :     0.006138
  2 C s       :     2.767458  s :     2.767458
      pz      :     1.015030  p :     3.008170
      px      :     0.991390
      py      :     1.001750
      dz2     :     0.095615  d :     0.417319
      dxz     :     0.056378
      dyz     :     0.089267
      dx2y2   :     0.067675
      dxy     :     0.108383
      f0      :     0.005531  f :     0.045646
      f+1     :     0.005198
      f-1     :     0.007387
      f+2     :     0.006096
      f-2     :     0.007966
      f+3     :     0.006764
      f-3     :     0.006704
  3 C s       :     2.773119  s :     2.773119
      pz      :     1.011591  p :     3.000293
      px      :     0.995460
      py      :     0.993243
      dz2     :     0.058212  d :     0.422744
      dxz     :     0.079070
      dyz     :     0.092949
      dx2y2   :     0.096318
      dxy     :     0.096195
      f0      :     0.004062  f :     0.045474
      f+1     :     0.007275
      f-1     :     0.004288
      f+2     :     0.006401
      f-2     :     0.006710
      f+3     :     0.009329
      f-3     :     0.007409
  4 C s       :     2.773757  s :     2.773757
      pz      :     1.014645  p :     3.006427
      px      :     0.988238
      py      :     1.003544
      dz2     :     0.048554  d :     0.416788
      dxz     :     0.111257
      dyz     :     0.081134
      dx2y2   :     0.080593
      dxy     :     0.095250
      f0      :     0.004573  f :     0.044808
      f+1     :     0.005072
      f-1     :     0.007487
      f+2     :     0.005895
      f-2     :     0.006421
      f+3     :     0.007156
      f-3     :     0.008204
  5 H s       :     0.812265  s :     0.812265
      pz      :     0.015991  p :     0.063706
      px      :     0.017267
      py      :     0.030448
  6 H s       :     0.813289  s :     0.813289
      pz      :     0.037277  p :     0.065911
      px      :     0.013933
      py      :     0.014702
  7 H s       :     0.815289  s :     0.815289
      pz      :     0.025148  p :     0.060691
      px      :     0.020252
      py      :     0.015291
  8 H s       :     0.814105  s :     0.814105
      pz      :     0.014228  p :     0.059406
      px      :     0.015802
      py      :     0.029377
  9 H s       :     0.808346  s :     0.808346
      pz      :     0.014903  p :     0.062468
      px      :     0.025847
      py      :     0.021718
 10 H s       :     0.817820  s :     0.817820
      pz      :     0.035169  p :     0.073762
      px      :     0.016987
      py      :     0.021606
 11 H s       :     0.811095  s :     0.811095
      pz      :     0.021343  p :     0.063748
      px      :     0.013905
      py      :     0.028500
 12 H s       :     0.815692  s :     0.815692
      pz      :     0.030952  p :     0.064550
      px      :     0.016825
      py      :     0.016774
 13 H s       :     0.815123  s :     0.815123
      pz      :     0.023959  p :     0.059287
      px      :     0.016602
      py      :     0.018726
 14 H s       :     0.817381  s :     0.817381
      pz      :     0.024472  p :     0.073481
      px      :     0.031839
      py      :     0.017170
 15 C s       :     2.765635  s :     2.765635
      pz      :     0.974984  p :     2.979157
      px      :     1.008971
      py      :     0.995202
      dz2     :     0.083112  d :     0.448531
      dxz     :     0.084753
      dyz     :     0.120210
      dx2y2   :     0.092813
      dxy     :     0.067644
      f0      :     0.009591  f :     0.049243
      f+1     :     0.006286
      f-1     :     0.006128
      f+2     :     0.006272
      f-2     :     0.008227
      f+3     :     0.005524
      f-3     :     0.007215
 16 C s       :     2.753517  s :     2.753517
      pz      :     0.992185  p :     3.012308
      px      :     1.005591
      py      :     1.014533
      dz2     :     0.079394  d :     0.439395
      dxz     :     0.106785
      dyz     :     0.098812
      dx2y2   :     0.074920
      dxy     :     0.079485
      f0      :     0.011543  f :     0.051275
      f+1     :     0.005959
      f-1     :     0.007051
      f+2     :     0.005144
      f-2     :     0.007804
      f+3     :     0.005658
      f-3     :     0.008114
 17 C s       :     2.769059  s :     2.769059
      pz      :     0.994827  p :     3.008771
      px      :     1.011538
      py      :     1.002406
      dz2     :     0.105291  d :     0.399296
      dxz     :     0.074352
      dyz     :     0.087864
      dx2y2   :     0.087482
      dxy     :     0.044308
      f0      :     0.006925  f :     0.044283
      f+1     :     0.008326
      f-1     :     0.009030
      f+2     :     0.005170
      f-2     :     0.006694
      f+3     :     0.005999
      f-3     :     0.002140
 18 C s       :     2.770139  s :     2.770139
      pz      :     0.985640  p :     2.992589
      px      :     1.009436
      py      :     0.997513
      dz2     :     0.064010  d :     0.427688
      dxz     :     0.104478
      dyz     :     0.107024
      dx2y2   :     0.062298
      dxy     :     0.089878
      f0      :     0.006606  f :     0.047420
      f+1     :     0.005520
      f-1     :     0.009412
      f+2     :     0.005819
      f-2     :     0.007362
      f+3     :     0.003945
      f-3     :     0.008755
 19 C s       :     2.738701  s :     2.738701
      pz      :     0.989422  p :     3.011486
      px      :     1.018339
      py      :     1.003726
      dz2     :     0.114216  d :     0.440321
      dxz     :     0.078444
      dyz     :     0.088007
      dx2y2   :     0.085480
      dxy     :     0.074174
      f0      :     0.007482  f :     0.051898
      f+1     :     0.008140
      f-1     :     0.011395
      f+2     :     0.007839
      f-2     :     0.006603
      f+3     :     0.007108
      f-3     :     0.003331
 20 H s       :     0.816578  s :     0.816578
      pz      :     0.018866  p :     0.069938
      px      :     0.034276
      py      :     0.016796
 21 H s       :     0.815243  s :     0.815243
      pz      :     0.020589  p :     0.056962
      px      :     0.014808
      py      :     0.021565
 22 H s       :     0.811632  s :     0.811632
      pz      :     0.020091  p :     0.065360
      px      :     0.028528
      py      :     0.016741
 23 H s       :     0.806147  s :     0.806147
      pz      :     0.021159  p :     0.070581
      px      :     0.023667
      py      :     0.025755
 24 H s       :     0.811428  s :     0.811428
      pz      :     0.015555  p :     0.067315
      px      :     0.036917
      py      :     0.014843
 25 H s       :     0.812736  s :     0.812736
      pz      :     0.017508  p :     0.073953
      px      :     0.020026
      py      :     0.036418
 26 H s       :     0.814081  s :     0.814081
      pz      :     0.024114  p :     0.067128
      px      :     0.022833
      py      :     0.020180
 27 H s       :     0.812844  s :     0.812844
      pz      :     0.019914  p :     0.059697
      px      :     0.022768
      py      :     0.017015
 28 H s       :     0.806405  s :     0.806405
      pz      :     0.017414  p :     0.070410
      px      :     0.021170
      py      :     0.031825
 29 H s       :     0.813144  s :     0.813144
      pz      :     0.020578  p :     0.078049
      px      :     0.038322
      py      :     0.019149
 30 C s       :     2.766224  s :     2.766224
      pz      :     1.001660  p :     2.997505
      px      :     1.004937
      py      :     0.990908
      dz2     :     0.103307  d :     0.447827
      dxz     :     0.085982
      dyz     :     0.046869
      dx2y2   :     0.095256
      dxy     :     0.116413
      f0      :     0.006137  f :     0.050376
      f+1     :     0.008181
      f-1     :     0.004503
      f+2     :     0.005097
      f-2     :     0.008901
      f+3     :     0.009806
      f-3     :     0.007751
 31 C s       :     2.762950  s :     2.762950
      pz      :     1.007475  p :     2.998346
      px      :     0.997001
      py      :     0.993870
      dz2     :     0.061258  d :     0.432850
      dxz     :     0.107271
      dyz     :     0.090964
      dx2y2   :     0.094273
      dxy     :     0.079084
      f0      :     0.007523  f :     0.047710
      f+1     :     0.006382
      f-1     :     0.005316
      f+2     :     0.007309
      f-2     :     0.006833
      f+3     :     0.007987
      f-3     :     0.006360
 32 C s       :     2.758872  s :     2.758872
      pz      :     0.991719  p :     2.996275
      px      :     1.005538
      py      :     0.999017
      dz2     :     0.089357  d :     0.444750
      dxz     :     0.082366
      dyz     :     0.093269
      dx2y2   :     0.074173
      dxy     :     0.105585
      f0      :     0.004022  f :     0.048497
      f+1     :     0.007155
      f-1     :     0.008196
      f+2     :     0.008492
      f-2     :     0.006990
      f+3     :     0.005537
      f-3     :     0.008106
 33 C s       :     2.771387  s :     2.771387
      pz      :     1.006593  p :     3.000005
      px      :     1.004137
      py      :     0.989274
      dz2     :     0.051830  d :     0.416464
      dxz     :     0.092577
      dyz     :     0.100066
      dx2y2   :     0.064575
      dxy     :     0.107416
      f0      :     0.006264  f :     0.045139
      f+1     :     0.005533
      f-1     :     0.005322
      f+2     :     0.006251
      f-2     :     0.007190
      f+3     :     0.007679
      f-3     :     0.006900
 34 C s       :     2.774558  s :     2.774558
      pz      :     1.001987  p :     3.000612
      px      :     1.003618
      py      :     0.995007
      dz2     :     0.078087  d :     0.411267
      dxz     :     0.073143
      dyz     :     0.080322
      dx2y2   :     0.084138
      dxy     :     0.095577
      f0      :     0.006104  f :     0.045879
      f+1     :     0.004064
      f-1     :     0.006052
      f+2     :     0.004415
      f-2     :     0.009346
      f+3     :     0.006321
      f-3     :     0.009577
 35 H s       :     0.809526  s :     0.809526
      pz      :     0.034009  p :     0.065794
      px      :     0.016923
      py      :     0.014862
 36 H s       :     0.815119  s :     0.815119
      pz      :     0.012092  p :     0.057469
      px      :     0.017280
      py      :     0.028097
 37 H s       :     0.813702  s :     0.813702
      pz      :     0.020057  p :     0.063056
      px      :     0.015153
      py      :     0.027846
 38 H s       :     0.813793  s :     0.813793
      pz      :     0.021764  p :     0.067189
      px      :     0.029020
      py      :     0.016404
 39 H s       :     0.812383  s :     0.812383
      pz      :     0.029192  p :     0.060702
      px      :     0.015501
      py      :     0.016010
 40 H s       :     0.814479  s :     0.814479
      pz      :     0.017620  p :     0.071471
      px      :     0.031115
      py      :     0.022737
 41 H s       :     0.815516  s :     0.815516
      pz      :     0.022913  p :     0.069680
      px      :     0.026541
      py      :     0.020226
 42 H s       :     0.810792  s :     0.810792
      pz      :     0.018721  p :     0.061095
      px      :     0.018725
      py      :     0.023649
 43 H s       :     0.810395  s :     0.810395
      pz      :     0.017383  p :     0.062619
      px      :     0.027238
      py      :     0.017998
 44 H s       :     0.818530  s :     0.818530
      pz      :     0.037243  p :     0.070421
      px      :     0.016548
      py      :     0.016630
 45 C s       :     2.793113  s :     2.793113
      pz      :     1.011410  p :     3.005282
      px      :     0.998730
      py      :     0.995142
      dz2     :     0.079019  d :     0.397702
      dxz     :     0.069149
      dyz     :     0.065048
      dx2y2   :     0.079684
      dxy     :     0.104801
      f0      :     0.005414  f :     0.043447
      f+1     :     0.006117
      f-1     :     0.002995
      f+2     :     0.004619
      f-2     :     0.007913
      f+3     :     0.008977
      f-3     :     0.007413
 46 C s       :     2.799200  s :     2.799200
      pz      :     1.011746  p :     2.998393
      px      :     0.997255
      py      :     0.989392
      dz2     :     0.045164  d :     0.405037
      dxz     :     0.099992
      dyz     :     0.086394
      dx2y2   :     0.092073
      dxy     :     0.081414
      f0      :     0.003680  f :     0.042033
      f+1     :     0.006380
      f-1     :     0.006485
      f+2     :     0.005850
      f-2     :     0.004907
      f+3     :     0.008539
      f-3     :     0.006191
 47 C s       :     2.789003  s :     2.789003
      pz      :     1.014824  p :     3.005729
      px      :     1.003491
      py      :     0.987414
      dz2     :     0.093022  d :     0.396998
      dxz     :     0.055550
      dyz     :     0.051644
      dx2y2   :     0.089773
      dxy     :     0.107009
      f0      :     0.006806  f :     0.043532
      f+1     :     0.003251
      f-1     :     0.003935
      f+2     :     0.007428
      f-2     :     0.006543
      f+3     :     0.008032
      f-3     :     0.007537
 48 C s       :     2.775526  s :     2.775526
      pz      :     1.014563  p :     3.011235
      px      :     1.004213
      py      :     0.992460
      dz2     :     0.062172  d :     0.425396
      dxz     :     0.102440
      dyz     :     0.079125
      dx2y2   :     0.104603
      dxy     :     0.077056
      f0      :     0.004718  f :     0.046013
      f+1     :     0.007209
      f-1     :     0.005331
      f+2     :     0.008105
      f-2     :     0.004489
      f+3     :     0.006364
      f-3     :     0.009798
 49 C s       :     2.782736  s :     2.782736
      pz      :     1.013133  p :     3.007793
      px      :     0.998134
      py      :     0.996526
      dz2     :     0.087950  d :     0.412224
      dxz     :     0.065569
      dyz     :     0.078644
      dx2y2   :     0.096018
      dxy     :     0.084043
      f0      :     0.005359  f :     0.043313
      f+1     :     0.003995
      f-1     :     0.006625
      f+2     :     0.006169
      f-2     :     0.007161
      f+3     :     0.005908
      f-3     :     0.008096
 50 H s       :     0.813469  s :     0.813469
      pz      :     0.034983  p :     0.063058
      px      :     0.014548
      py      :     0.013528
 51 H s       :     0.815784  s :     0.815784
      pz      :     0.017862  p :     0.061901
      px      :     0.017666
      py      :     0.026374
 52 H s       :     0.818740  s :     0.818740
      pz      :     0.023047  p :     0.061802
      px      :     0.015902
      py      :     0.022853
 53 H s       :     0.816256  s :     0.816256
      pz      :     0.024375  p :     0.059756
      px      :     0.023358
      py      :     0.012024
 54 H s       :     0.806611  s :     0.806611
      pz      :     0.036773  p :     0.065669
      px      :     0.014306
      py      :     0.014590
 55 H s       :     0.807614  s :     0.807614
      pz      :     0.015972  p :     0.062110
      px      :     0.023529
      py      :     0.022609
 56 H s       :     0.814336  s :     0.814336
      pz      :     0.027099  p :     0.064690
      px      :     0.021680
      py      :     0.015910
 57 H s       :     0.813364  s :     0.813364
      pz      :     0.020188  p :     0.063809
      px      :     0.013743
      py      :     0.029878
 58 H s       :     0.812148  s :     0.812148
      pz      :     0.019467  p :     0.067487
      px      :     0.031388
      py      :     0.016632
 59 H s       :     0.816587  s :     0.816587
      pz      :     0.034091  p :     0.064938
      px      :     0.016473
      py      :     0.014374
 60 C s       :     2.778272  s :     2.778272
      pz      :     0.996970  p :     2.997174
      px      :     0.996291
      py      :     1.003913
      dz2     :     0.090640  d :     0.418533
      dxz     :     0.103444
      dyz     :     0.066394
      dx2y2   :     0.069763
      dxy     :     0.088292
      f0      :     0.007251  f :     0.045050
      f+1     :     0.008598
      f-1     :     0.006471
      f+2     :     0.004683
      f-2     :     0.006738
      f+3     :     0.005529
      f-3     :     0.005780
 61 C s       :     2.761916  s :     2.761916
      pz      :     1.005607  p :     3.015234
      px      :     0.988797
      py      :     1.020829
      dz2     :     0.091807  d :     0.412206
      dxz     :     0.067918
      dyz     :     0.099845
      dx2y2   :     0.069546
      dxy     :     0.083091
      f0      :     0.007184  f :     0.044955
      f+1     :     0.009217
      f-1     :     0.005770
      f+2     :     0.007157
      f-2     :     0.004160
      f+3     :     0.004994
      f-3     :     0.006474
 62 C s       :     2.774631  s :     2.774631
      pz      :     0.992996  p :     3.010197
      px      :     0.999989
      py      :     1.017212
      dz2     :     0.109821  d :     0.419798
      dxz     :     0.095509
      dyz     :     0.038568
      dx2y2   :     0.103497
      dxy     :     0.072403
      f0      :     0.005653  f :     0.045592
      f+1     :     0.007864
      f-1     :     0.005024
      f+2     :     0.005598
      f-2     :     0.008213
      f+3     :     0.006714
      f-3     :     0.006526
 63 C s       :     2.793657  s :     2.793657
      pz      :     0.997626  p :     2.997846
      px      :     1.002391
      py      :     0.997829
      dz2     :     0.073174  d :     0.404402
      dxz     :     0.094356
      dyz     :     0.097276
      dx2y2   :     0.071411
      dxy     :     0.068186
      f0      :     0.008811  f :     0.044133
      f+1     :     0.006343
      f-1     :     0.003935
      f+2     :     0.007937
      f-2     :     0.007444
      f+3     :     0.004161
      f-3     :     0.005501
 64 C s       :     2.777694  s :     2.777694
      pz      :     1.000166  p :     3.007493
      px      :     0.998811
      py      :     1.008516
      dz2     :     0.095296  d :     0.410523
      dxz     :     0.076516
      dyz     :     0.056292
      dx2y2   :     0.094445
      dxy     :     0.087974
      f0      :     0.004178  f :     0.044103
      f+1     :     0.005955
      f-1     :     0.007410
      f+2     :     0.008037
      f-2     :     0.004886
      f+3     :     0.006926
      f-3     :     0.006711
 65 H s       :     0.815387  s :     0.815387
      pz      :     0.012524  p :     0.059420
      px      :     0.014924
      py      :     0.031972
 66 H s       :     0.816729  s :     0.816729
      pz      :     0.021882  p :     0.065007
      px      :     0.021667
      py      :     0.021459
 67 H s       :     0.816524  s :     0.816524
      pz      :     0.014179  p :     0.064651
      px      :     0.029425
      py      :     0.021047
 68 H s       :     0.817139  s :     0.817139
      pz      :     0.028665  p :     0.079579
      px      :     0.019264
      py      :     0.031650
 69 H s       :     0.811416  s :     0.811416
      pz      :     0.016815  p :     0.071400
      px      :     0.017111
      py      :     0.037475
 70 H s       :     0.817878  s :     0.817878
      pz      :     0.032039  p :     0.057950
      px      :     0.013606
      py      :     0.012305
 71 H s       :     0.811903  s :     0.811903
      pz      :     0.018864  p :     0.058114
      px      :     0.011892
      py      :     0.027359
 72 H s       :     0.811327  s :     0.811327
      pz      :     0.016517  p :     0.061084
      px      :     0.028426
      py      :     0.016141
 73 H s       :     0.814364  s :     0.814364
      pz      :     0.033330  p :     0.067194
      px      :     0.014924
      py      :     0.018940
 74 H s       :     0.815812  s :     0.815812
      pz      :     0.014287  p :     0.065600
      px      :     0.016311
      py      :     0.035001
 75 C s       :     2.784450  s :     2.784450
      pz      :     0.983416  p :     3.009767
      px      :     1.025960
      py      :     1.000391
      dz2     :     0.096573  d :     0.382813
      dxz     :     0.058598
      dyz     :     0.095342
      dx2y2   :     0.033551
      dxy     :     0.098748
      f0      :     0.007184  f :     0.041756
      f+1     :     0.005589
      f-1     :     0.007235
      f+2     :     0.008204
      f-2     :     0.005841
      f+3     :     0.002234
      f-3     :     0.005469
 76 C s       :     2.757718  s :     2.757718
      pz      :     0.979883  p :     3.004638
      px      :     1.009791
      py      :     1.014964
      dz2     :     0.064205  d :     0.443742
      dxz     :     0.119079
      dyz     :     0.101054
      dx2y2   :     0.081358
      dxy     :     0.078046
      f0      :     0.006848  f :     0.050111
      f+1     :     0.004610
      f-1     :     0.010904
      f+2     :     0.008202
      f-2     :     0.005451
      f+3     :     0.007111
      f-3     :     0.006985
 77 C s       :     2.739776  s :     2.739776
      pz      :     0.995327  p :     2.996200
      px      :     0.993345
      py      :     1.007528
      dz2     :     0.109386  d :     0.471436
      dxz     :     0.082287
      dyz     :     0.119049
      dx2y2   :     0.071780
      dxy     :     0.088934
      f0      :     0.008380  f :     0.055093
      f+1     :     0.008424
      f-1     :     0.011425
      f+2     :     0.005612
      f-2     :     0.009183
      f+3     :     0.006408
      f-3     :     0.005660
 78 C s       :     2.764530  s :     2.764530
      pz      :     1.000188  p :     2.994013
      px      :     1.014062
      py      :     0.979763
      dz2     :     0.094951  d :     0.444274
      dxz     :     0.095741
      dyz     :     0.095897
      dx2y2   :     0.070103
      dxy     :     0.087583
      f0      :     0.008372  f :     0.049035
      f+1     :     0.006863
      f-1     :     0.011554
      f+2     :     0.005881
      f-2     :     0.005307
      f+3     :     0.005476
      f-3     :     0.005583
 79 C s       :     2.770340  s :     2.770340
      pz      :     0.982855  p :     3.003808
      px      :     1.025024
      py      :     0.995928
      dz2     :     0.089736  d :     0.418904
      dxz     :     0.060610
      dyz     :     0.107190
      dx2y2   :     0.092883
      dxy     :     0.068485
      f0      :     0.006475  f :     0.044628
      f+1     :     0.005033
      f-1     :     0.008464
      f+2     :     0.004501
      f-2     :     0.007538
      f+3     :     0.006146
      f-3     :     0.006471
 80 H s       :     0.804894  s :     0.804894
      pz      :     0.020545  p :     0.077206
      px      :     0.034390
      py      :     0.022271
 81 H s       :     0.816857  s :     0.816857
      pz      :     0.011701  p :     0.058958
      px      :     0.026166
      py      :     0.021090
 82 H s       :     0.814960  s :     0.814960
      pz      :     0.025511  p :     0.067461
      px      :     0.026944
      py      :     0.015006
 83 H s       :     0.810993  s :     0.810993
      pz      :     0.019957  p :     0.065076
      px      :     0.029324
      py      :     0.015795
 84 H s       :     0.803606  s :     0.803606
      pz      :     0.020497  p :     0.071318
      px      :     0.025449
      py      :     0.025372
 85 H s       :     0.809670  s :     0.809670
      pz      :     0.014658  p :     0.062452
      px      :     0.032679
      py      :     0.015114
 86 H s       :     0.814704  s :     0.814704
      pz      :     0.012636  p :     0.055977
      px      :     0.019026
      py      :     0.024314
 87 H s       :     0.814082  s :     0.814082
      pz      :     0.018704  p :     0.066894
      px      :     0.031441
      py      :     0.016749
 88 H s       :     0.812526  s :     0.812526
      pz      :     0.016142  p :     0.066572
      px      :     0.035789
      py      :     0.014640
 89 H s       :     0.815143  s :     0.815143
      pz      :     0.031242  p :     0.068194
      px      :     0.019283
      py      :     0.017669


                      *****************************
                      * 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      6.1610     6.0000    -0.1610     3.9916     3.6726     0.3190
  1 C      6.2150     6.0000    -0.2150     4.0299     3.7030     0.3270
  2 C      6.1043     6.0000    -0.1043     3.9438     3.6286     0.3153
  3 C      6.1813     6.0000    -0.1813     4.0201     3.7001     0.3200
  4 C      6.1994     6.0000    -0.1994     4.0064     3.6827     0.3237
  5 H      0.9109     1.0000     0.0891     0.9834     0.9307     0.0527
  6 H      0.9085     1.0000     0.0915     0.9833     0.9318     0.0514
  7 H      0.9072     1.0000     0.0928     0.9796     0.9269     0.0527
  8 H      0.9126     1.0000     0.0874     0.9854     0.9305     0.0548
  9 H      0.9249     1.0000     0.0751     0.9895     0.9361     0.0533
 10 H      0.9356     1.0000     0.0644     1.0068     0.9524     0.0544
 11 H      0.9111     1.0000     0.0889     0.9821     0.9301     0.0519
 12 H      0.9081     1.0000     0.0919     0.9897     0.9380     0.0518
 13 H      0.9250     1.0000     0.0750     0.9831     0.9275     0.0556
 14 H      0.9008     1.0000     0.0992     0.9817     0.9326     0.0491
 15 C      6.2226     6.0000    -0.2226     4.0102     3.6849     0.3253
 16 C      6.1648     6.0000    -0.1648     3.9817     3.6666     0.3151
 17 C      6.1390     6.0000    -0.1390     3.9872     3.6672     0.3200
 18 C      6.2109     6.0000    -0.2109     4.0390     3.7154     0.3236
 19 C      6.0836     6.0000    -0.0836     3.9988     3.6976     0.3012
 20 H      0.9158     1.0000     0.0842     0.9820     0.9313     0.0508
 21 H      0.9215     1.0000     0.0785     0.9815     0.9255     0.0560
 22 H      0.9186     1.0000     0.0814     0.9871     0.9360     0.0512
 23 H      0.9240     1.0000     0.0760     0.9935     0.9427     0.0507
 24 H      0.9181     1.0000     0.0819     0.9962     0.9448     0.0514
 25 H      0.9128     1.0000     0.0872     0.9920     0.9426     0.0494
 26 H      0.9053     1.0000     0.0947     0.9825     0.9316     0.0509
 27 H      0.9202     1.0000     0.0798     0.9849     0.9304     0.0544
 28 H      0.9238     1.0000     0.0762     0.9920     0.9424     0.0495
 29 H      0.9163     1.0000     0.0837     0.9949     0.9486     0.0463
 30 C      6.1641     6.0000    -0.1641     3.9641     3.6430     0.3211
 31 C      6.1871     6.0000    -0.1871     4.0327     3.7154     0.3173
 32 C      6.1550     6.0000    -0.1550     3.9959     3.6818     0.3140
 33 C      6.1486     6.0000    -0.1486     4.0144     3.6965     0.3179
 34 C      6.1868     6.0000    -0.1868     4.0146     3.6917     0.3229
 35 H      0.9351     1.0000     0.0649     0.9885     0.9337     0.0547
 36 H      0.9032     1.0000     0.0968     0.9782     0.9248     0.0534
 37 H      0.9079     1.0000     0.0921     0.9852     0.9337     0.0515
 38 H      0.9161     1.0000     0.0839     0.9827     0.9316     0.0512
 39 H      0.9231     1.0000     0.0769     0.9846     0.9312     0.0534
 40 H      0.9137     1.0000     0.0863     0.9886     0.9397     0.0489
 41 H      0.9041     1.0000     0.0959     0.9884     0.9397     0.0487
 42 H      0.9308     1.0000     0.0692     0.9941     0.9390     0.0552
 43 H      0.9167     1.0000     0.0833     0.9855     0.9327     0.0528
 44 H      0.9067     1.0000     0.0933     0.9815     0.9319     0.0496
 45 C      6.1508     6.0000    -0.1508     3.9897     3.6662     0.3234
 46 C      6.2228     6.0000    -0.2228     4.0129     3.6802     0.3327
 47 C      6.1085     6.0000    -0.1085     3.9873     3.6638     0.3235
 48 C      6.2014     6.0000    -0.2014     3.9839     3.6573     0.3267
 49 C      6.1972     6.0000    -0.1972     3.9759     3.6468     0.3291
 50 H      0.9132     1.0000     0.0868     0.9878     0.9357     0.0521
 51 H      0.9058     1.0000     0.0942     0.9837     0.9316     0.0521
 52 H      0.9042     1.0000     0.0958     0.9818     0.9288     0.0529
 53 H      0.9121     1.0000     0.0879     0.9811     0.9263     0.0547
 54 H      0.9141     1.0000     0.0859     0.9907     0.9388     0.0519
 55 H      0.9058     1.0000     0.0942     0.9875     0.9357     0.0518
 56 H      0.8955     1.0000     0.1045     0.9801     0.9289     0.0513
 57 H      0.9421     1.0000     0.0579     0.9970     0.9393     0.0577
 58 H      0.9196     1.0000     0.0804     0.9864     0.9334     0.0530
 59 H      0.9103     1.0000     0.0897     0.9865     0.9335     0.0530
 60 C      6.1547     6.0000    -0.1547     3.9931     3.6685     0.3246
 61 C      6.1679     6.0000    -0.1679     4.0024     3.6816     0.3208
 62 C      6.2176     6.0000    -0.2176     4.0114     3.6810     0.3304
 63 C      6.1586     6.0000    -0.1586     3.9910     3.6586     0.3324
 64 C      6.1634     6.0000    -0.1634     4.0249     3.7003     0.3246
 65 H      0.9083     1.0000     0.0917     0.9855     0.9322     0.0533
 66 H      0.9282     1.0000     0.0718     0.9908     0.9366     0.0542
 67 H      0.9178     1.0000     0.0822     0.9838     0.9316     0.0522
 68 H      0.9037     1.0000     0.0963     0.9862     0.9395     0.0466
 69 H      0.9087     1.0000     0.0913     0.9834     0.9322     0.0512
 70 H      0.8973     1.0000     0.1027     0.9781     0.9244     0.0537
 71 H      0.9104     1.0000     0.0896     0.9809     0.9266     0.0543
 72 H      0.9246     1.0000     0.0754     0.9991     0.9438     0.0553
 73 H      0.9359     1.0000     0.0641     1.0027     0.9493     0.0534
 74 H      0.9012     1.0000     0.0988     0.9825     0.9312     0.0513
 75 C      6.1488     6.0000    -0.1488     3.9903     3.6639     0.3264
 76 C      6.2334     6.0000    -0.2334     4.0063     3.6850     0.3213
 77 C      6.0983     6.0000    -0.0983     3.9850     3.6822     0.3027
 78 C      6.2199     6.0000    -0.2199     4.0220     3.6990     0.3231
 79 C      6.1633     6.0000    -0.1633     4.0031     3.6821     0.3210
 80 H      0.9149     1.0000     0.0851     0.9911     0.9424     0.0487
 81 H      0.8900     1.0000     0.1100     0.9801     0.9274     0.0527
 82 H      0.9169     1.0000     0.0831     0.9848     0.9335     0.0513
 83 H      0.9120     1.0000     0.0880     0.9816     0.9302     0.0515
 84 H      0.9227     1.0000     0.0773     0.9859     0.9362     0.0498
 85 H      0.9215     1.0000     0.0785     0.9856     0.9339     0.0517
 86 H      0.9223     1.0000     0.0777     0.9811     0.9246     0.0565
 87 H      0.9056     1.0000     0.0944     0.9800     0.9286     0.0514
 88 H      0.9148     1.0000     0.0852     0.9889     0.9365     0.0524
 89 H      0.9115     1.0000     0.0885     0.9867     0.9362     0.0505

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9124 B(  0-C ,  4-C ) :   0.9021 B(  0-C ,  5-H ) :   0.9499 
B(  0-C ,  6-H ) :   0.9546 B(  1-C ,  2-C ) :   0.9059 B(  1-C ,  7-H ) :   0.9510 
B(  1-C ,  8-H ) :   0.9499 B(  2-C ,  3-C ) :   0.9005 B(  2-C ,  9-H ) :   0.9513 
B(  2-C , 10-H ) :   0.9470 B(  3-C ,  4-C ) :   0.9126 B(  3-C , 11-H ) :   0.9587 
B(  3-C , 12-H ) :   0.9522 B(  4-C , 13-H ) :   0.9523 B(  4-C , 14-H ) :   0.9518 
B( 15-C , 16-C ) :   0.9007 B( 15-C , 19-C ) :   0.8984 B( 15-C , 20-H ) :   0.9609 
B( 15-C , 21-H ) :   0.9594 B( 16-C , 17-C ) :   0.9007 B( 16-C , 22-H ) :   0.9508 
B( 16-C , 23-H ) :   0.9564 B( 17-C , 18-C ) :   0.9032 B( 17-C , 24-H ) :   0.9503 
B( 17-C , 25-H ) :   0.9550 B( 18-C , 19-C ) :   0.9232 B( 18-C , 26-H ) :   0.9553 
B( 18-C , 27-H ) :   0.9519 B( 19-C , 28-H ) :   0.9593 B( 19-C , 29-H ) :   0.9634 
B( 30-C , 31-C ) :   0.9125 B( 30-C , 34-C ) :   0.8891 B( 30-C , 35-H ) :   0.9588 
B( 30-C , 36-H ) :   0.9428 B( 31-C , 32-C ) :   0.9141 B( 31-C , 37-H ) :   0.9464 
B( 31-C , 38-H ) :   0.9543 B( 32-C , 33-C ) :   0.9091 B( 32-C , 39-H ) :   0.9493 
B( 32-C , 40-H ) :   0.9545 B( 33-C , 34-C ) :   0.9150 B( 33-C , 41-H ) :   0.9522 
B( 33-C , 42-H ) :   0.9484 B( 34-C , 43-H ) :   0.9510 B( 34-C , 44-H ) :   0.9534 
B( 45-C , 46-C ) :   0.9039 B( 45-C , 49-C ) :   0.9032 B( 45-C , 50-H ) :   0.9499 
B( 45-C , 51-H ) :   0.9442 B( 46-C , 47-C ) :   0.9062 B( 46-C , 52-H ) :   0.9474 
B( 46-C , 53-H ) :   0.9489 B( 47-C , 48-C ) :   0.9026 B( 47-C , 54-H ) :   0.9493 
B( 47-C , 55-H ) :   0.9432 B( 48-C , 49-C ) :   0.8863 B( 48-C , 56-H ) :   0.9494 
B( 48-C , 57-H ) :   0.9518 B( 49-C , 58-H ) :   0.9559 B( 49-C , 59-H ) :   0.9480 
B( 60-C , 61-C ) :   0.9003 B( 60-C , 64-C ) :   0.9119 B( 60-C , 65-H ) :   0.9498 
B( 60-C , 66-H ) :   0.9544 B( 61-C , 62-C ) :   0.9012 B( 61-C , 67-H ) :   0.9544 
B( 61-C , 68-H ) :   0.9566 B( 62-C , 63-C ) :   0.9012 B( 62-C , 69-H ) :   0.9616 
B( 62-C , 70-H ) :   0.9452 B( 63-C , 64-C ) :   0.9069 B( 63-C , 71-H ) :   0.9526 
B( 63-C , 72-H ) :   0.9439 B( 64-C , 73-H ) :   0.9583 B( 64-C , 74-H ) :   0.9444 
B( 75-C , 76-C ) :   0.8946 B( 75-C , 79-C ) :   0.9051 B( 75-C , 80-H ) :   0.9574 
B( 75-C , 81-H ) :   0.9341 B( 76-C , 77-C ) :   0.9065 B( 76-C , 82-H ) :   0.9561 
B( 76-C , 83-H ) :   0.9538 B( 77-C , 78-C ) :   0.9116 B( 77-C , 84-H ) :   0.9619 
B( 77-C , 85-H ) :   0.9575 B( 78-C , 79-C ) :   0.9055 B( 78-C , 86-H ) :   0.9504 
B( 78-C , 87-H ) :   0.9538 B( 79-C , 88-H ) :   0.9548 B( 79-C , 89-H ) :   0.9559 



                *******************************************
                * 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 :   -0.210684
   1 C :   -0.254557
   2 C :   -0.167122
   3 C :   -0.226080
   4 C :   -0.246996
   5 H :    0.113334
   6 H :    0.115366
   7 H :    0.115494
   8 H :    0.112883
   9 H :    0.102129
  10 H :    0.087819
  11 H :    0.112473
  12 H :    0.116006
  13 H :    0.102030
  14 H :    0.123093
  15 C :   -0.262843
  16 C :   -0.219452
  17 C :   -0.199787
  18 C :   -0.255229
  19 C :   -0.150820
  20 H :    0.110520
  21 H :    0.106996
  22 H :    0.108417
  23 H :    0.104676
  24 H :    0.108220
  25 H :    0.112631
  26 H :    0.118265
  27 H :    0.106863
  28 H :    0.102964
  29 H :    0.109898
  30 C :   -0.216480
  31 C :   -0.230523
  32 C :   -0.209332
  33 C :   -0.201516
  34 C :   -0.227923
  35 H :    0.096123
  36 H :    0.118807
  37 H :    0.115441
  38 H :    0.108840
  39 H :    0.102209
  40 H :    0.111647
  41 H :    0.118148
  42 H :    0.096509
  43 H :    0.105447
  44 H :    0.114503
  45 C :   -0.201501
  46 C :   -0.263428
  47 C :   -0.169054
  48 C :   -0.252665
  49 C :   -0.244545
  50 H :    0.111161
  51 H :    0.115789
  52 H :    0.118739
  53 H :    0.113053
  54 H :    0.107211
  55 H :    0.123533
  56 H :    0.127841
  57 H :    0.088598
  58 H :    0.107685
  59 H :    0.115637
  60 C :   -0.201380
  61 C :   -0.223283
  62 C :   -0.255079
  63 C :   -0.211865
  64 C :   -0.213346
  65 H :    0.114366
  66 H :    0.096960
  67 H :    0.108640
  68 H :    0.120433
  69 H :    0.115232
  70 H :    0.123916
  71 H :    0.111635
  72 H :    0.101630
  73 H :    0.092096
  74 H :    0.120261
  75 C :   -0.201928
  76 C :   -0.281929
  77 C :   -0.156901
  78 C :   -0.259190
  79 C :   -0.219801
  80 H :    0.108950
  81 H :    0.130954
  82 H :    0.111286
  83 H :    0.113999
  84 H :    0.104492
  85 H :    0.104046
  86 H :    0.104850
  87 H :    0.119252
  88 H :    0.113162
  89 H :    0.112081
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.261549
   1 C :   -0.267097
   2 C :   -0.258281
   3 C :   -0.261196
   4 C :   -0.261293
   5 H :    0.134387
   6 H :    0.130332
   7 H :    0.133987
   8 H :    0.137533
   9 H :    0.139900
  10 H :    0.115506
  11 H :    0.134768
  12 H :    0.129658
  13 H :    0.137483
  14 H :    0.117252
  15 C :   -0.261800
  16 C :   -0.275168
  17 C :   -0.240312
  18 C :   -0.257127
  19 C :   -0.260654
  20 H :    0.122699
  21 H :    0.140497
  22 H :    0.132442
  23 H :    0.132410
  24 H :    0.130801
  25 H :    0.121355
  26 H :    0.128107
  27 H :    0.139066
  28 H :    0.132248
  29 H :    0.116797
  30 C :   -0.281981
  31 C :   -0.261515
  32 C :   -0.267994
  33 C :   -0.252315
  34 C :   -0.251590
  35 H :    0.134647
  36 H :    0.138306
  37 H :    0.133635
  38 H :    0.128050
  39 H :    0.137697
  40 H :    0.122785
  41 H :    0.123665
  42 H :    0.138482
  43 H :    0.137146
  44 H :    0.119016
  45 C :   -0.259071
  46 C :   -0.264427
  47 C :   -0.255220
  48 C :   -0.278382
  49 C :   -0.265804
  50 H :    0.133329
  51 H :    0.132057
  52 H :    0.129872
  53 H :    0.134980
  54 H :    0.137258
  55 H :    0.139418
  56 H :    0.130271
  57 H :    0.133486
  58 H :    0.130649
  59 H :    0.128140
  60 C :   -0.258557
  61 C :   -0.253484
  62 C :   -0.269787
  63 C :   -0.259700
  64 C :   -0.259377
  65 H :    0.136815
  66 H :    0.127567
  67 H :    0.128800
  68 H :    0.110674
  69 H :    0.125628
  70 H :    0.135100
  71 H :    0.140478
  72 H :    0.137498
  73 H :    0.127819
  74 H :    0.127989
  75 C :   -0.237825
  76 C :   -0.275950
  77 C :   -0.281951
  78 C :   -0.271902
  79 C :   -0.257225
  80 H :    0.126012
  81 H :    0.134416
  82 H :    0.126943
  83 H :    0.133931
  84 H :    0.133963
  85 H :    0.138219
  86 H :    0.141969
  87 H :    0.128313
  88 H :    0.129943
  89 H :    0.126340

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.779440  s :     2.779440
      pz      :     1.021641  p :     3.027797
      px      :     0.997580
      py      :     1.008576
      dz2     :     0.099036  d :     0.409793
      dxz     :     0.072073
      dyz     :     0.041350
      dx2y2   :     0.091418
      dxy     :     0.105916
      f0      :     0.006437  f :     0.044520
      f+1     :     0.004792
      f-1     :     0.003124
      f+2     :     0.007554
      f-2     :     0.007286
      f+3     :     0.007667
      f-3     :     0.007661
  1 C s       :     2.784853  s :     2.784853
      pz      :     1.013265  p :     3.020416
      px      :     0.997713
      py      :     1.009437
      dz2     :     0.077188  d :     0.415982
      dxz     :     0.105464
      dyz     :     0.061567
      dx2y2   :     0.078830
      dxy     :     0.092933
      f0      :     0.006054  f :     0.045846
      f+1     :     0.007754
      f-1     :     0.005159
      f+2     :     0.006234
      f-2     :     0.006230
      f+3     :     0.008227
      f-3     :     0.006190
  2 C s       :     2.773536  s :     2.773536
      pz      :     1.022920  p :     3.032072
      px      :     0.999435
      py      :     1.009717
      dz2     :     0.093048  d :     0.407322
      dxz     :     0.057430
      dyz     :     0.085188
      dx2y2   :     0.068138
      dxy     :     0.103519
      f0      :     0.005578  f :     0.045351
      f+1     :     0.005149
      f-1     :     0.007198
      f+2     :     0.006081
      f-2     :     0.007999
      f+3     :     0.006796
      f-3     :     0.006550
  3 C s       :     2.778872  s :     2.778872
      pz      :     1.024120  p :     3.024268
      px      :     0.998511
      py      :     1.001637
      dz2     :     0.056462  d :     0.412845
      dxz     :     0.077991
      dyz     :     0.088853
      dx2y2   :     0.096435
      dxy     :     0.093104
      f0      :     0.004006  f :     0.045212
      f+1     :     0.007214
      f-1     :     0.004270
      f+2     :     0.006330
      f-2     :     0.006619
      f+3     :     0.009466
      f-3     :     0.007306
  4 C s       :     2.779278  s :     2.779278
      pz      :     1.026178  p :     3.030768
      px      :     0.993948
      py      :     1.010642
      dz2     :     0.049356  d :     0.406693
      dxz     :     0.106597
      dyz     :     0.077786
      dx2y2   :     0.081187
      dxy     :     0.091767
      f0      :     0.004546  f :     0.044554
      f+1     :     0.005105
      f-1     :     0.007460
      f+2     :     0.005869
      f-2     :     0.006196
      f+3     :     0.007098
      f-3     :     0.008279
  5 H s       :     0.800704  s :     0.800704
      pz      :     0.016538  p :     0.064909
      px      :     0.017735
      py      :     0.030635
  6 H s       :     0.802489  s :     0.802489
      pz      :     0.037219  p :     0.067180
      px      :     0.014598
      py      :     0.015362
  7 H s       :     0.804212  s :     0.804212
      pz      :     0.025463  p :     0.061801
      px      :     0.020516
      py      :     0.015822
  8 H s       :     0.801862  s :     0.801862
      pz      :     0.014779  p :     0.060606
      px      :     0.016295
      py      :     0.029532
  9 H s       :     0.796225  s :     0.796225
      pz      :     0.015454  p :     0.063876
      px      :     0.026250
      py      :     0.022172
 10 H s       :     0.809481  s :     0.809481
      pz      :     0.035206  p :     0.075014
      px      :     0.017682
      py      :     0.022126
 11 H s       :     0.800250  s :     0.800250
      pz      :     0.021776  p :     0.064982
      px      :     0.014573
      py      :     0.028633
 12 H s       :     0.804539  s :     0.804539
      pz      :     0.031158  p :     0.065803
      px      :     0.017356
      py      :     0.017289
 13 H s       :     0.801846  s :     0.801846
      pz      :     0.024348  p :     0.060670
      px      :     0.017085
      py      :     0.019237
 14 H s       :     0.808150  s :     0.808150
      pz      :     0.024900  p :     0.074598
      px      :     0.031800
      py      :     0.017898
 15 C s       :     2.771240  s :     2.771240
      pz      :     0.979657  p :     3.001737
      px      :     1.019242
      py      :     1.002837
      dz2     :     0.081391  d :     0.439908
      dxz     :     0.084506
      dyz     :     0.117440
      dx2y2   :     0.091963
      dxy     :     0.064608
      f0      :     0.009570  f :     0.048915
      f+1     :     0.006339
      f-1     :     0.006040
      f+2     :     0.006146
      f-2     :     0.008175
      f+3     :     0.005420
      f-3     :     0.007226
 16 C s       :     2.759079  s :     2.759079
      pz      :     0.996787  p :     3.035695
      px      :     1.015650
      py      :     1.023258
      dz2     :     0.077160  d :     0.429390
      dxz     :     0.104566
      dyz     :     0.097459
      dx2y2   :     0.075410
      dxy     :     0.074795
      f0      :     0.011553  f :     0.051004
      f+1     :     0.005969
      f-1     :     0.007015
      f+2     :     0.005033
      f-2     :     0.007720
      f+3     :     0.005561
      f-3     :     0.008152
 17 C s       :     2.775286  s :     2.775286
      pz      :     0.997396  p :     3.031834
      px      :     1.023702
      py      :     1.010737
      dz2     :     0.101545  d :     0.389185
      dxz     :     0.074467
      dyz     :     0.087025
      dx2y2   :     0.083666
      dxy     :     0.042482
      f0      :     0.006880  f :     0.044008
      f+1     :     0.008317
      f-1     :     0.009017
      f+2     :     0.005206
      f-2     :     0.006664
      f+3     :     0.005752
      f-3     :     0.002172
 18 C s       :     2.775836  s :     2.775836
      pz      :     0.993180  p :     3.016035
      px      :     1.021360
      py      :     1.001495
      dz2     :     0.064955  d :     0.418094
      dxz     :     0.100730
      dyz     :     0.102914
      dx2y2   :     0.063349
      dxy     :     0.086146
      f0      :     0.006511  f :     0.047162
      f+1     :     0.005503
      f-1     :     0.009532
      f+2     :     0.005889
      f-2     :     0.007047
      f+3     :     0.003977
      f-3     :     0.008704
 19 C s       :     2.743695  s :     2.743695
      pz      :     0.993695  p :     3.034857
      px      :     1.028984
      py      :     1.012177
      dz2     :     0.111242  d :     0.430432
      dxz     :     0.078278
      dyz     :     0.086427
      dx2y2   :     0.083350
      dxy     :     0.071134
      f0      :     0.007479  f :     0.051670
      f+1     :     0.008160
      f-1     :     0.011346
      f+2     :     0.007884
      f-2     :     0.006571
      f+3     :     0.006823
      f-3     :     0.003407
 20 H s       :     0.805958  s :     0.805958
      pz      :     0.019419  p :     0.071344
      px      :     0.034455
      py      :     0.017470
 21 H s       :     0.801090  s :     0.801090
      pz      :     0.021046  p :     0.058413
      px      :     0.015294
      py      :     0.022073
 22 H s       :     0.800785  s :     0.800785
      pz      :     0.020593  p :     0.066773
      px      :     0.028814
      py      :     0.017366
 23 H s       :     0.795604  s :     0.795604
      pz      :     0.021720  p :     0.071987
      px      :     0.023982
      py      :     0.026284
 24 H s       :     0.800605  s :     0.800605
      pz      :     0.016156  p :     0.068594
      px      :     0.036935
      py      :     0.015503
 25 H s       :     0.803354  s :     0.803354
      pz      :     0.018154  p :     0.075290
      px      :     0.020649
      py      :     0.036488
 26 H s       :     0.803473  s :     0.803473
      pz      :     0.024499  p :     0.068420
      px      :     0.023337
      py      :     0.020584
 27 H s       :     0.799937  s :     0.799937
      pz      :     0.020356  p :     0.060997
      px      :     0.023153
      py      :     0.017488
 28 H s       :     0.795892  s :     0.795892
      pz      :     0.018050  p :     0.071859
      px      :     0.021738
      py      :     0.032072
 29 H s       :     0.803527  s :     0.803527
      pz      :     0.021326  p :     0.079676
      px      :     0.038412
      py      :     0.019938
 30 C s       :     2.771912  s :     2.771912
      pz      :     1.013458  p :     3.021905
      px      :     1.008420
      py      :     1.000027
      dz2     :     0.099569  d :     0.438077
      dxz     :     0.083478
      dyz     :     0.047405
      dx2y2   :     0.094943
      dxy     :     0.112682
      f0      :     0.006036  f :     0.050087
      f+1     :     0.008076
      f-1     :     0.004459
      f+2     :     0.005069
      f-2     :     0.008970
      f+3     :     0.009656
      f-3     :     0.007820
 31 C s       :     2.768599  s :     2.768599
      pz      :     1.016460  p :     3.022279
      px      :     1.004555
      py      :     1.001265
      dz2     :     0.063096  d :     0.423161
      dxz     :     0.103118
      dyz     :     0.086840
      dx2y2   :     0.092082
      dxy     :     0.078024
      f0      :     0.007436  f :     0.047476
      f+1     :     0.006441
      f-1     :     0.005363
      f+2     :     0.007091
      f-2     :     0.006776
      f+3     :     0.007980
      f-3     :     0.006389
 32 C s       :     2.764294  s :     2.764294
      pz      :     1.002081  p :     3.020387
      px      :     1.013021
      py      :     1.005285
      dz2     :     0.088393  d :     0.435069
      dxz     :     0.079621
      dyz     :     0.090478
      dx2y2   :     0.075122
      dxy     :     0.101455
      f0      :     0.003982  f :     0.048243
      f+1     :     0.007129
      f-1     :     0.008247
      f+2     :     0.008497
      f-2     :     0.006829
      f+3     :     0.005577
      f-3     :     0.007981
 33 C s       :     2.777200  s :     2.777200
      pz      :     1.015677  p :     3.023877
      px      :     1.010702
      py      :     0.997499
      dz2     :     0.053584  d :     0.406325
      dxz     :     0.087798
      dyz     :     0.096190
      dx2y2   :     0.065503
      dxy     :     0.103249
      f0      :     0.006218  f :     0.044914
      f+1     :     0.005565
      f-1     :     0.005352
      f+2     :     0.006272
      f-2     :     0.006879
      f+3     :     0.007735
      f-3     :     0.006893
 34 C s       :     2.780528  s :     2.780528
      pz      :     1.011764  p :     3.024193
      px      :     1.013339
      py      :     0.999091
      dz2     :     0.075490  d :     0.401227
      dxz     :     0.071039
      dyz     :     0.078729
      dx2y2   :     0.084407
      dxy     :     0.091563
      f0      :     0.006004  f :     0.045641
      f+1     :     0.004032
      f-1     :     0.005989
      f+2     :     0.004384
      f-2     :     0.009321
      f+3     :     0.006295
      f-3     :     0.009616
 35 H s       :     0.798154  s :     0.798154
      pz      :     0.034140  p :     0.067199
      px      :     0.017543
      py      :     0.015517
 36 H s       :     0.803060  s :     0.803060
      pz      :     0.012692  p :     0.058634
      px      :     0.017635
      py      :     0.028307
 37 H s       :     0.801962  s :     0.801962
      pz      :     0.020561  p :     0.064403
      px      :     0.015748
      py      :     0.028095
 38 H s       :     0.803478  s :     0.803478
      pz      :     0.022288  p :     0.068471
      px      :     0.029190
      py      :     0.016994
 39 H s       :     0.800244  s :     0.800244
      pz      :     0.029440  p :     0.062059
      px      :     0.016067
      py      :     0.016552
 40 H s       :     0.804305  s :     0.804305
      pz      :     0.018315  p :     0.072909
      px      :     0.031297
      py      :     0.023298
 41 H s       :     0.805374  s :     0.805374
      pz      :     0.023367  p :     0.070961
      px      :     0.026812
      py      :     0.020782
 42 H s       :     0.799196  s :     0.799196
      pz      :     0.019250  p :     0.062323
      px      :     0.019108
      py      :     0.023964
 43 H s       :     0.799039  s :     0.799039
      pz      :     0.017871  p :     0.063815
      px      :     0.027598
      py      :     0.018346
 44 H s       :     0.809276  s :     0.809276
      pz      :     0.037082  p :     0.071709
      px      :     0.017297
      py      :     0.017330
 45 C s       :     2.799191  s :     2.799191
      pz      :     1.023815  p :     3.029805
      px      :     1.002979
      py      :     1.003011
      dz2     :     0.075474  d :     0.386880
      dxz     :     0.067615
      dyz     :     0.063289
      dx2y2   :     0.079435
      dxy     :     0.101068
      f0      :     0.005251  f :     0.043195
      f+1     :     0.006133
      f-1     :     0.002955
      f+2     :     0.004569
      f-2     :     0.007870
      f+3     :     0.008934
      f-3     :     0.007483
 46 C s       :     2.805376  s :     2.805376
      pz      :     1.024002  p :     3.022671
      px      :     1.005470
      py      :     0.993199
      dz2     :     0.045356  d :     0.394656
      dxz     :     0.095619
      dyz     :     0.083107
      dx2y2   :     0.090007
      dxy     :     0.080567
      f0      :     0.003660  f :     0.041725
      f+1     :     0.006352
      f-1     :     0.006435
      f+2     :     0.005689
      f-2     :     0.004842
      f+3     :     0.008598
      f-3     :     0.006148
 47 C s       :     2.795465  s :     2.795465
      pz      :     1.027133  p :     3.030416
      px      :     1.008523
      py      :     0.994759
      dz2     :     0.087973  d :     0.386084
      dxz     :     0.055861
      dyz     :     0.050092
      dx2y2   :     0.087385
      dxy     :     0.104773
      f0      :     0.006530  f :     0.043256
      f+1     :     0.003269
      f-1     :     0.004000
      f+2     :     0.007458
      f-2     :     0.006486
      f+3     :     0.008017
      f-3     :     0.007496
 48 C s       :     2.781557  s :     2.781557
      pz      :     1.026023  p :     3.035938
      px      :     1.008208
      py      :     1.001707
      dz2     :     0.061766  d :     0.415174
      dxz     :     0.100367
      dyz     :     0.074577
      dx2y2   :     0.100942
      dxy     :     0.077522
      f0      :     0.004709  f :     0.045712
      f+1     :     0.007042
      f-1     :     0.005346
      f+2     :     0.007987
      f-2     :     0.004459
      f+3     :     0.006354
      f-3     :     0.009816
 49 C s       :     2.788881  s :     2.788881
      pz      :     1.023777  p :     3.031409
      px      :     1.007711
      py      :     0.999920
      dz2     :     0.085297  d :     0.402549
      dxz     :     0.063555
      dyz     :     0.076818
      dx2y2   :     0.095027
      dxy     :     0.081852
      f0      :     0.005275  f :     0.042966
      f+1     :     0.003969
      f-1     :     0.006520
      f+2     :     0.006104
      f-2     :     0.007164
      f+3     :     0.005839
      f-3     :     0.008095
 50 H s       :     0.802532  s :     0.802532
      pz      :     0.034869  p :     0.064139
      px      :     0.015102
      py      :     0.014168
 51 H s       :     0.805008  s :     0.805008
      pz      :     0.018262  p :     0.062935
      px      :     0.018075
      py      :     0.026598
 52 H s       :     0.807205  s :     0.807205
      pz      :     0.023379  p :     0.062923
      px      :     0.016426
      py      :     0.023118
 53 H s       :     0.804138  s :     0.804138
      pz      :     0.024606  p :     0.060882
      px      :     0.023689
      py      :     0.012587
 54 H s       :     0.795974  s :     0.795974
      pz      :     0.036704  p :     0.066768
      px      :     0.014877
      py      :     0.015187
 55 H s       :     0.797537  s :     0.797537
      pz      :     0.016394  p :     0.063045
      px      :     0.023755
      py      :     0.022896
 56 H s       :     0.803987  s :     0.803987
      pz      :     0.027390  p :     0.065742
      px      :     0.022029
      py      :     0.016322
 57 H s       :     0.801349  s :     0.801349
      pz      :     0.020657  p :     0.065164
      px      :     0.014395
      py      :     0.030112
 58 H s       :     0.800457  s :     0.800457
      pz      :     0.019948  p :     0.068895
      px      :     0.031704
      py      :     0.017243
 59 H s       :     0.805772  s :     0.805772
      pz      :     0.034085  p :     0.066089
      px      :     0.016967
      py      :     0.015037
 60 C s       :     2.784357  s :     2.784357
      pz      :     1.001624  p :     3.020844
      px      :     1.000548
      py      :     1.018672
      dz2     :     0.087624  d :     0.408576
      dxz     :     0.102884
      dyz     :     0.065299
      dx2y2   :     0.066300
      dxy     :     0.086469
      f0      :     0.007209  f :     0.044780
      f+1     :     0.008689
      f-1     :     0.006372
      f+2     :     0.004729
      f-2     :     0.006630
      f+3     :     0.005382
      f-3     :     0.005769
 61 C s       :     2.768043  s :     2.768043
      pz      :     1.010835  p :     3.038539
      px      :     0.996430
      py      :     1.031274
      dz2     :     0.088294  d :     0.402244
      dxz     :     0.069165
      dyz     :     0.097155
      dx2y2   :     0.068946
      dxy     :     0.078683
      f0      :     0.007203  f :     0.044657
      f+1     :     0.009214
      f-1     :     0.005641
      f+2     :     0.007062
      f-2     :     0.004223
      f+3     :     0.005031
      f-3     :     0.006283
 62 C s       :     2.781017  s :     2.781017
      pz      :     1.002759  p :     3.033680
      px      :     1.003063
      py      :     1.027858
      dz2     :     0.105792  d :     0.409811
      dxz     :     0.093005
      dyz     :     0.038642
      dx2y2   :     0.101194
      dxy     :     0.071178
      f0      :     0.005636  f :     0.045279
      f+1     :     0.007710
      f-1     :     0.004912
      f+2     :     0.005607
      f-2     :     0.008277
      f+3     :     0.006756
      f-3     :     0.006381
 63 C s       :     2.800561  s :     2.800561
      pz      :     1.002463  p :     3.021560
      px      :     1.009893
      py      :     1.009204
      dz2     :     0.074101  d :     0.393722
      dxz     :     0.090761
      dyz     :     0.092926
      dx2y2   :     0.069508
      dxy     :     0.066427
      f0      :     0.008741  f :     0.043856
      f+1     :     0.006365
      f-1     :     0.003974
      f+2     :     0.007829
      f-2     :     0.007359
      f+3     :     0.004151
      f-3     :     0.005437
 64 C s       :     2.783956  s :     2.783956
      pz      :     1.009680  p :     3.031320
      px      :     1.002708
      py      :     1.018932
      dz2     :     0.092057  d :     0.400314
      dxz     :     0.076208
      dyz     :     0.053518
      dx2y2   :     0.091155
      dxy     :     0.087377
      f0      :     0.004136  f :     0.043786
      f+1     :     0.005937
      f-1     :     0.007184
      f+2     :     0.008094
      f-2     :     0.004897
      f+3     :     0.006735
      f-3     :     0.006803
 65 H s       :     0.802469  s :     0.802469
      pz      :     0.013102  p :     0.060715
      px      :     0.015476
      py      :     0.032136
 66 H s       :     0.806184  s :     0.806184
      pz      :     0.022289  p :     0.066249
      px      :     0.022028
      py      :     0.021933
 67 H s       :     0.805064  s :     0.805064
      pz      :     0.014857  p :     0.066136
      px      :     0.029716
      py      :     0.021564
 68 H s       :     0.808230  s :     0.808230
      pz      :     0.029088  p :     0.081095
      px      :     0.020009
      py      :     0.031998
 69 H s       :     0.801561  s :     0.801561
      pz      :     0.017507  p :     0.072811
      px      :     0.017798
      py      :     0.037507
 70 H s       :     0.805692  s :     0.805692
      pz      :     0.032133  p :     0.059209
      px      :     0.014185
      py      :     0.012891
 71 H s       :     0.800343  s :     0.800343
      pz      :     0.019151  p :     0.059179
      px      :     0.012562
      py      :     0.027466
 72 H s       :     0.800443  s :     0.800443
      pz      :     0.016878  p :     0.062059
      px      :     0.028624
      py      :     0.016557
 73 H s       :     0.803630  s :     0.803630
      pz      :     0.033526  p :     0.068550
      px      :     0.015622
      py      :     0.019402
 74 H s       :     0.805136  s :     0.805136
      pz      :     0.014956  p :     0.066875
      px      :     0.016904
      py      :     0.035015
 75 C s       :     2.791127  s :     2.791127
      pz      :     0.986227  p :     3.032374
      px      :     1.038082
      py      :     1.008065
      dz2     :     0.094710  d :     0.372781
      dxz     :     0.059004
      dyz     :     0.091655
      dx2y2   :     0.032954
      dxy     :     0.094458
      f0      :     0.007244  f :     0.041543
      f+1     :     0.005552
      f-1     :     0.007114
      f+2     :     0.008273
      f-2     :     0.005844
      f+3     :     0.002230
      f-3     :     0.005286
 76 C s       :     2.763209  s :     2.763209
      pz      :     0.986697  p :     3.028835
      px      :     1.023882
      py      :     1.018256
      dz2     :     0.064472  d :     0.434062
      dxz     :     0.114016
      dyz     :     0.098856
      dx2y2   :     0.078855
      dxy     :     0.077863
      f0      :     0.006857  f :     0.049843
      f+1     :     0.004506
      f-1     :     0.010994
      f+2     :     0.008002
      f-2     :     0.005413
      f+3     :     0.007122
      f-3     :     0.006950
 77 C s       :     2.744731  s :     2.744731
      pz      :     0.999174  p :     3.020181
      px      :     1.007333
      py      :     1.013675
      dz2     :     0.105967  d :     0.462208
      dxz     :     0.082376
      dyz     :     0.118362
      dx2y2   :     0.068733
      dxy     :     0.086771
      f0      :     0.008177  f :     0.054830
      f+1     :     0.008472
      f-1     :     0.011606
      f+2     :     0.005606
      f-2     :     0.009040
      f+3     :     0.006340
      f-3     :     0.005588
 78 C s       :     2.769845  s :     2.769845
      pz      :     1.002951  p :     3.018544
      px      :     1.028384
      py      :     0.987209
      dz2     :     0.091410  d :     0.434697
      dxz     :     0.094760
      dyz     :     0.096397
      dx2y2   :     0.068652
      dxy     :     0.083480
      f0      :     0.008239  f :     0.048816
      f+1     :     0.006960
      f-1     :     0.011660
      f+2     :     0.005778
      f-2     :     0.005253
      f+3     :     0.005335
      f-3     :     0.005591
 79 C s       :     2.776238  s :     2.776238
      pz      :     0.989782  p :     3.027778
      px      :     1.037932
      py      :     1.000064
      dz2     :     0.087261  d :     0.408872
      dxz     :     0.059430
      dyz     :     0.104200
      dx2y2   :     0.090843
      dxy     :     0.067137
      f0      :     0.006463  f :     0.044337
      f+1     :     0.004960
      f-1     :     0.008332
      f+2     :     0.004489
      f-2     :     0.007537
      f+3     :     0.006001
      f-3     :     0.006557
 80 H s       :     0.795597  s :     0.795597
      pz      :     0.021033  p :     0.078391
      px      :     0.034440
      py      :     0.022917
 81 H s       :     0.805638  s :     0.805638
      pz      :     0.012250  p :     0.059946
      px      :     0.026260
      py      :     0.021437
 82 H s       :     0.804212  s :     0.804212
      pz      :     0.025831  p :     0.068845
      px      :     0.027302
      py      :     0.015712
 83 H s       :     0.799597  s :     0.799597
      pz      :     0.020423  p :     0.066471
      px      :     0.029538
      py      :     0.016510
 84 H s       :     0.793165  s :     0.793165
      pz      :     0.021142  p :     0.072872
      px      :     0.025842
      py      :     0.025888
 85 H s       :     0.797838  s :     0.797838
      pz      :     0.015329  p :     0.063943
      px      :     0.032822
      py      :     0.015792
 86 H s       :     0.800754  s :     0.800754
      pz      :     0.013204  p :     0.057276
      px      :     0.019479
      py      :     0.024593
 87 H s       :     0.803659  s :     0.803659
      pz      :     0.019226  p :     0.068028
      px      :     0.031625
      py      :     0.017177
 88 H s       :     0.802216  s :     0.802216
      pz      :     0.016667  p :     0.067841
      px      :     0.035873
      py      :     0.015302
 89 H s       :     0.804102  s :     0.804102
      pz      :     0.031400  p :     0.069558
      px      :     0.019848
      py      :     0.018310


                      *****************************
                      * 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      6.2107     6.0000    -0.2107     3.9849     3.6699     0.3150
  1 C      6.2546     6.0000    -0.2546     4.0142     3.6919     0.3224
  2 C      6.1671     6.0000    -0.1671     3.9496     3.6385     0.3111
  3 C      6.2261     6.0000    -0.2261     3.9996     3.6836     0.3160
  4 C      6.2470     6.0000    -0.2470     3.9947     3.6752     0.3195
  5 H      0.8867     1.0000     0.1133     0.9748     0.9231     0.0517
  6 H      0.8846     1.0000     0.1154     0.9738     0.9234     0.0504
  7 H      0.8845     1.0000     0.1155     0.9710     0.9192     0.0518
  8 H      0.8871     1.0000     0.1129     0.9776     0.9240     0.0536
  9 H      0.8979     1.0000     0.1021     0.9792     0.9270     0.0522
 10 H      0.9122     1.0000     0.0878     1.0055     0.9522     0.0532
 11 H      0.8875     1.0000     0.1125     0.9725     0.9215     0.0510
 12 H      0.8840     1.0000     0.1160     0.9820     0.9314     0.0506
 13 H      0.8980     1.0000     0.1020     0.9722     0.9177     0.0545
 14 H      0.8769     1.0000     0.1231     0.9735     0.9254     0.0481
 15 C      6.2628     6.0000    -0.2628     3.9730     3.6522     0.3208
 16 C      6.2195     6.0000    -0.2195     3.9679     3.6571     0.3108
 17 C      6.1998     6.0000    -0.1998     3.9837     3.6678     0.3158
 18 C      6.2552     6.0000    -0.2552     4.0146     3.6952     0.3194
 19 C      6.1508     6.0000    -0.1508     3.9843     3.6867     0.2976
 20 H      0.8895     1.0000     0.1105     0.9756     0.9260     0.0496
 21 H      0.8930     1.0000     0.1070     0.9732     0.9185     0.0547
 22 H      0.8916     1.0000     0.1084     0.9797     0.9298     0.0500
 23 H      0.8953     1.0000     0.1047     0.9855     0.9360     0.0494
 24 H      0.8918     1.0000     0.1082     0.9868     0.9367     0.0502
 25 H      0.8874     1.0000     0.1126     0.9865     0.9382     0.0482
 26 H      0.8817     1.0000     0.1183     0.9764     0.9266     0.0498
 27 H      0.8931     1.0000     0.1069     0.9763     0.9230     0.0533
 28 H      0.8970     1.0000     0.1030     0.9824     0.9338     0.0485
 29 H      0.8901     1.0000     0.1099     0.9868     0.9415     0.0453
 30 C      6.2165     6.0000    -0.2165     3.9582     3.6414     0.3168
 31 C      6.2305     6.0000    -0.2305     4.0083     3.6951     0.3132
 32 C      6.2093     6.0000    -0.2093     3.9827     3.6727     0.3100
 33 C      6.2015     6.0000    -0.2015     4.0035     3.6895     0.3140
 34 C      6.2279     6.0000    -0.2279     3.9957     3.6770     0.3186
 35 H      0.9039     1.0000     0.0961     0.9801     0.9267     0.0533
 36 H      0.8812     1.0000     0.1188     0.9719     0.9195     0.0524
 37 H      0.8846     1.0000     0.1154     0.9759     0.9254     0.0505
 38 H      0.8912     1.0000     0.1088     0.9770     0.9269     0.0501
 39 H      0.8978     1.0000     0.1022     0.9755     0.9230     0.0524
 40 H      0.8884     1.0000     0.1116     0.9799     0.9321     0.0478
 41 H      0.8819     1.0000     0.1181     0.9794     0.9316     0.0478
 42 H      0.9035     1.0000     0.0965     0.9889     0.9350     0.0540
 43 H      0.8946     1.0000     0.1054     0.9771     0.9252     0.0518
 44 H      0.8855     1.0000     0.1145     0.9785     0.9300     0.0485
 45 C      6.2015     6.0000    -0.2015     3.9756     3.6562     0.3194
 46 C      6.2634     6.0000    -0.2634     3.9903     3.6620     0.3283
 47 C      6.1691     6.0000    -0.1691     3.9807     3.6612     0.3195
 48 C      6.2527     6.0000    -0.2527     3.9720     3.6498     0.3222
 49 C      6.2445     6.0000    -0.2445     3.9577     3.6329     0.3248
 50 H      0.8888     1.0000     0.1112     0.9801     0.9290     0.0511
 51 H      0.8842     1.0000     0.1158     0.9768     0.9257     0.0511
 52 H      0.8813     1.0000     0.1187     0.9738     0.9219     0.0519
 53 H      0.8869     1.0000     0.1131     0.9742     0.9206     0.0536
 54 H      0.8928     1.0000     0.1072     0.9822     0.9312     0.0510
 55 H      0.8765     1.0000     0.1235     0.9812     0.9307     0.0505
 56 H      0.8722     1.0000     0.1278     0.9724     0.9222     0.0502
 57 H      0.9114     1.0000     0.0886     0.9895     0.9332     0.0563
 58 H      0.8923     1.0000     0.1077     0.9758     0.9240     0.0518
 59 H      0.8844     1.0000     0.1156     0.9804     0.9286     0.0518
 60 C      6.2014     6.0000    -0.2014     3.9779     3.6579     0.3200
 61 C      6.2233     6.0000    -0.2233     3.9855     3.6688     0.3167
 62 C      6.2551     6.0000    -0.2551     3.9905     3.6650     0.3256
 63 C      6.2119     6.0000    -0.2119     3.9871     3.6594     0.3277
 64 C      6.2133     6.0000    -0.2133     4.0029     3.6826     0.3203
 65 H      0.8856     1.0000     0.1144     0.9761     0.9238     0.0523
 66 H      0.9030     1.0000     0.0970     0.9890     0.9360     0.0530
 67 H      0.8914     1.0000     0.1086     0.9768     0.9259     0.0509
 68 H      0.8796     1.0000     0.1204     0.9782     0.9327     0.0455
 69 H      0.8848     1.0000     0.1152     0.9778     0.9280     0.0499
 70 H      0.8761     1.0000     0.1239     0.9735     0.9211     0.0525
 71 H      0.8884     1.0000     0.1116     0.9754     0.9222     0.0532
 72 H      0.8984     1.0000     0.1016     0.9927     0.9387     0.0540
 73 H      0.9079     1.0000     0.0921     0.9941     0.9422     0.0520
 74 H      0.8797     1.0000     0.1203     0.9769     0.9267     0.0503
 75 C      6.2019     6.0000    -0.2019     3.9828     3.6604     0.3224
 76 C      6.2819     6.0000    -0.2819     3.9940     3.6769     0.3171
 77 C      6.1569     6.0000    -0.1569     3.9674     3.6685     0.2989
 78 C      6.2592     6.0000    -0.2592     4.0004     3.6819     0.3185
 79 C      6.2198     6.0000    -0.2198     3.9958     3.6786     0.3172
 80 H      0.8911     1.0000     0.1089     0.9809     0.9332     0.0477
 81 H      0.8690     1.0000     0.1310     0.9755     0.9239     0.0516
 82 H      0.8887     1.0000     0.1113     0.9770     0.9269     0.0501
 83 H      0.8860     1.0000     0.1140     0.9728     0.9224     0.0504
 84 H      0.8955     1.0000     0.1045     0.9780     0.9293     0.0487
 85 H      0.8960     1.0000     0.1040     0.9781     0.9274     0.0507
 86 H      0.8951     1.0000     0.1049     0.9721     0.9167     0.0553
 87 H      0.8807     1.0000     0.1193     0.9713     0.9209     0.0504
 88 H      0.8868     1.0000     0.1132     0.9813     0.9302     0.0511
 89 H      0.8879     1.0000     0.1121     0.9770     0.9275     0.0495

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9253 B(  0-C ,  4-C ) :   0.9140 B(  0-C ,  5-H ) :   0.9362 
B(  0-C ,  6-H ) :   0.9404 B(  1-C ,  2-C ) :   0.9179 B(  1-C ,  7-H ) :   0.9369 
B(  1-C ,  8-H ) :   0.9326 B(  2-C ,  3-C ) :   0.9136 B(  2-C ,  9-H ) :   0.9370 
B(  2-C , 10-H ) :   0.9382 B(  3-C ,  4-C ) :   0.9207 B(  3-C , 11-H ) :   0.9431 
B(  3-C , 12-H ) :   0.9381 B(  4-C , 13-H ) :   0.9354 B(  4-C , 14-H ) :   0.9406 
B( 15-C , 16-C ) :   0.9023 B( 15-C , 19-C ) :   0.9023 B( 15-C , 20-H ) :   0.9492 
B( 15-C , 21-H ) :   0.9417 B( 16-C , 17-C ) :   0.9121 B( 16-C , 22-H ) :   0.9397 
B( 16-C , 23-H ) :   0.9436 B( 17-C , 18-C ) :   0.9102 B( 17-C , 24-H ) :   0.9382 
B( 17-C , 25-H ) :   0.9446 B( 18-C , 19-C ) :   0.9310 B( 18-C , 26-H ) :   0.9400 
B( 18-C , 27-H ) :   0.9384 B( 19-C , 28-H ) :   0.9454 B( 19-C , 29-H ) :   0.9533 
B( 30-C , 31-C ) :   0.9226 B( 30-C , 34-C ) :   0.9003 B( 30-C , 35-H ) :   0.9474 
B( 30-C , 36-H ) :   0.9294 B( 31-C , 32-C ) :   0.9188 B( 31-C , 37-H ) :   0.9309 
B( 31-C , 38-H ) :   0.9435 B( 32-C , 33-C ) :   0.9242 B( 32-C , 39-H ) :   0.9336 
B( 32-C , 40-H ) :   0.9420 B( 33-C , 34-C ) :   0.9202 B( 33-C , 41-H ) :   0.9389 
B( 33-C , 42-H ) :   0.9354 B( 34-C , 43-H ) :   0.9358 B( 34-C , 44-H ) :   0.9441 
B( 45-C , 46-C ) :   0.9113 B( 45-C , 49-C ) :   0.9115 B( 45-C , 50-H ) :   0.9388 
B( 45-C , 51-H ) :   0.9316 B( 46-C , 47-C ) :   0.9147 B( 46-C , 52-H ) :   0.9338 
B( 46-C , 53-H ) :   0.9366 B( 47-C , 48-C ) :   0.9146 B( 47-C , 54-H ) :   0.9350 
B( 47-C , 55-H ) :   0.9319 B( 48-C , 49-C ) :   0.8958 B( 48-C , 56-H ) :   0.9365 
B( 48-C , 57-H ) :   0.9364 B( 49-C , 58-H ) :   0.9418 B( 49-C , 59-H ) :   0.9358 
B( 60-C , 61-C ) :   0.9103 B( 60-C , 64-C ) :   0.9221 B( 60-C , 65-H ) :   0.9321 
B( 60-C , 66-H ) :   0.9413 B( 61-C , 62-C ) :   0.9049 B( 61-C , 67-H ) :   0.9384 
B( 61-C , 68-H ) :   0.9445 B( 62-C , 63-C ) :   0.9166 B( 62-C , 69-H ) :   0.9481 
B( 62-C , 70-H ) :   0.9279 B( 63-C , 64-C ) :   0.9121 B( 63-C , 71-H ) :   0.9392 
B( 63-C , 72-H ) :   0.9285 B( 64-C , 73-H ) :   0.9453 B( 64-C , 74-H ) :   0.9309 
B( 75-C , 76-C ) :   0.9012 B( 75-C , 79-C ) :   0.9159 B( 75-C , 80-H ) :   0.9457 
B( 75-C , 81-H ) :   0.9215 B( 76-C , 77-C ) :   0.9165 B( 76-C , 82-H ) :   0.9436 
B( 76-C , 83-H ) :   0.9422 B( 77-C , 78-C ) :   0.9199 B( 77-C , 84-H ) :   0.9499 
B( 77-C , 85-H ) :   0.9427 B( 78-C , 79-C ) :   0.9182 B( 78-C , 86-H ) :   0.9329 
B( 78-C , 87-H ) :   0.9388 B( 79-C , 88-H ) :   0.9410 B( 79-C , 89-H ) :   0.9413 



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

Total time                : 1796.624 sec
Integral trafo            :   19.106 sec (  1.1%)
FC preparation            :   41.302 sec (  2.3%)
I/O of integrals          :    0.579 sec (  0.0%)
K(i,j) Operators          :  101.247 sec (  5.6%)
T(i,j) pair energies      :    9.492 sec (  0.5%)
V-calculation             :    0.132 sec (  0.0%)
V**(-1/2)                 :    0.928 sec (  0.1%)
Gamma(ia|P)               :   92.671 sec (  5.2%)
Gamma-Trafo               :    6.773 sec (  0.4%)
D(virtual)                :    2.803 sec (  0.2%)
D(internal)               :  287.486 sec ( 16.0%)
W(virtual)                :    5.506 sec (  0.3%)
W(internal)               :  541.658 sec ( 30.1%)
L(virtual)                :   90.824 sec (  5.1%)
L(internal)               :    3.370 sec (  0.2%)
G(D)                      :   22.979 sec (  1.3%)
G(Z)                      :   23.899 sec (  1.3%)
Z-Vector Solution         :   57.134 sec (  3.2%)
3-Index Derivative        :  122.184 sec (  6.8%)
2-Index Derivative        :    1.217 sec (  0.1%)
Separable Gradient (RIJ)  :   24.534 sec (  1.4%)
Separable Gradient (COSX) :  182.703 sec ( 10.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.261839753 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02215430  -0.01048473   0.00283485
  1:  -0.01383286  -0.01851827   0.00694605
  2:  -0.00698972   0.02917759  -0.04581925
  3:   0.00066548  -0.00014883   0.00063251
  4:  -0.01694476   0.03127552  -0.05073643
  5:  -0.01241205  -0.00186097   0.00517618
  6:   0.00474790   0.00799950  -0.00630469
  7:   0.01773736   0.00167737   0.00620901
  8:   0.01250259   0.01578082  -0.00002246
  9:   0.00105404  -0.00132306   0.01331383
 10:   0.00133230  -0.01140804   0.03156500
 11:  -0.00545242  -0.00382065  -0.00196760
 12:  -0.00354877  -0.00582362   0.00485406
 13:  -0.01549041  -0.00538111   0.00745957
 14:   0.01434788  -0.02647715   0.02649573
 15:  -0.00587248   0.05176698  -0.02771114
 16:  -0.00442588   0.02144759   0.01496276
 17:  -0.00041563   0.04716109   0.00618163
 18:   0.00589150  -0.04840449   0.02300188
 19:  -0.04827984  -0.02103414  -0.05905855
 20:   0.02185238  -0.01139823  -0.00735410
 21:   0.01264641  -0.00769781   0.01963098
 22:  -0.00728053  -0.00199939  -0.00265067
 23:   0.00055740  -0.03095178  -0.00922039
 24:  -0.01200915  -0.00724679  -0.00303410
 25:   0.01176827  -0.03315216   0.02156566
 26:  -0.01703129  -0.00505988   0.00475644
 27:  -0.00907755   0.00608255  -0.00907578
 28:  -0.01581491   0.02738598   0.01182179
 29:   0.06641837   0.01199314   0.01637195
 30:  -0.00434943  -0.02162519  -0.03068183
 31:  -0.00622244  -0.00937658   0.01718601
 32:  -0.01989798  -0.04315251   0.02374015
 33:   0.01071611  -0.00269087  -0.04432621
 34:   0.00662218  -0.00238186   0.05265630
 35:   0.00555402  -0.01321355  -0.00648197
 36:   0.02229115   0.01760619   0.00427014
 37:  -0.00434719   0.00424819   0.00523577
 38:   0.00684163   0.00706880  -0.01312005
 39:  -0.00063264   0.00224235  -0.00750348
 40:   0.02415418   0.02504656   0.00573395
 41:  -0.01290695   0.00987912   0.01581961
 42:  -0.01394042  -0.00858117  -0.00349196
 43:  -0.00260310   0.01837962  -0.00334244
 44:  -0.01070551   0.01714331  -0.01727745
 45:   0.00980310   0.03020825  -0.00876817
 46:  -0.01911787  -0.00241717   0.00903478
 47:   0.00416242  -0.02992208   0.00118594
 48:  -0.00420925   0.02246735   0.04450062
 49:   0.01590906  -0.01756201  -0.00868562
 50:   0.00625968  -0.00596941  -0.00913817
 51:  -0.01121767   0.00748295   0.00783009
 52:   0.00580281   0.01227099   0.00503098
 53:   0.01064863   0.00374182  -0.01607598
 54:  -0.01816911   0.00928099  -0.00266685
 55:   0.01241788  -0.00788302  -0.01529306
 56:  -0.00708383  -0.01839797  -0.00531447
 57:  -0.00623965  -0.00249526   0.00286580
 58:   0.01087129  -0.01151653   0.00009467
 59:  -0.00989241   0.01198381  -0.00346601
 60:   0.01017387  -0.01308895  -0.01193786
 61:  -0.01481371   0.04918194   0.05116121
 62:   0.00147357  -0.01088468  -0.01709384
 63:   0.00278218  -0.01653407   0.00841131
 64:   0.00174160   0.00879865  -0.00938409
 65:  -0.00936049   0.01526323  -0.00062514
 66:  -0.00556863   0.00372753   0.00140492
 67:  -0.00121688   0.00321166  -0.00254102
 68:   0.00308300  -0.05549704  -0.04438374
 69:   0.01216823   0.02601930  -0.00625034
 70:   0.00419111   0.00051982   0.02579350
 71:  -0.00726560  -0.01964135  -0.02124348
 72:   0.01180457   0.01153410   0.01608682
 73:   0.00019209  -0.00341027   0.01368021
 74:  -0.00927538  -0.00002858  -0.00398719
 75:   0.02358587   0.03885369  -0.00488069
 76:   0.01053455  -0.03872453   0.00080477
 77:  -0.02463332   0.02632698   0.00667277
 78:   0.02215198   0.03627065   0.01966899
 79:   0.01573919  -0.00540533  -0.00561566
 80:  -0.03425892  -0.04006894   0.00767712
 81:  -0.02108689   0.01710361   0.00514083
 82:   0.01642907   0.00059748  -0.00664902
 83:  -0.00335860  -0.01759238   0.00392094
 84:   0.01675298   0.03121122  -0.01579776
 85:   0.00036169   0.00430913  -0.00164579
 86:  -0.00357573  -0.02533404  -0.01412172
 87:  -0.01333457  -0.01970157   0.00573965
 88:   0.00803108   0.00242642  -0.00853193
 89:  -0.01306075  -0.01101043   0.00792706

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.303394
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.261839753304
-------------------------   --------------------


                            ***************************************
                            *     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  = (38.134024, 30.735694 34.791178)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.43228       0.69755      -0.47689
Nuclear contribution   :     -0.56234      -0.79531       0.45790
                        -----------------------------------------
Total Dipole Moment    :     -0.13006      -0.09775      -0.01899
                        -----------------------------------------
Magnitude (a.u.)       :      0.16380
Magnitude (Debye)      :      0.41636



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003244     0.002419     0.001699 
Rotational constants in MHz :    97.266694    72.529234    50.929126 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.138607    -0.086057    -0.014641 
x,y,z [Debye]:    -0.352312    -0.218738    -0.037215 

 

                         *** 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  = (38.134024, 30.735694 34.791178)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.43076       0.69536      -0.47626
Nuclear contribution   :     -0.56234      -0.79531       0.45790
                        -----------------------------------------
Total Dipole Moment    :     -0.13157      -0.09995      -0.01836
                        -----------------------------------------
Magnitude (a.u.)       :      0.16625
Magnitude (Debye)      :      0.42257



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003244     0.002419     0.001699 
Rotational constants in MHz :    97.266694    72.529234    50.929126 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.140187    -0.087950    -0.015838 
x,y,z [Debye]:    -0.356327    -0.223550    -0.040257 

 

                           *** 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  = (38.134024, 30.735694 34.791178)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.42766       0.67812      -0.46618
Nuclear contribution   :     -0.56234      -0.79531       0.45790
                        -----------------------------------------
Total Dipole Moment    :     -0.13467      -0.11718      -0.00828
                        -----------------------------------------
Magnitude (a.u.)       :      0.17871
Magnitude (Debye)      :      0.45424



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003244     0.002419     0.001699 
Rotational constants in MHz :    97.266694    72.529234    50.929126 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.143973    -0.101407    -0.030422 
x,y,z [Debye]:    -0.365950    -0.257756    -0.077328 

 

Timings for individual modules:

Sum of individual times         ...     2052.162 sec (=  34.203 min)
GTO integral calculation        ...        5.606 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      246.205 sec (=   4.103 min)  12.0 %
MP2 module                      ...     1800.350 sec (=  30.006 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 18 seconds 521 msec
