
                                 *****************
                                 * O   R   C   A *
                                 *****************

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                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  19.16  15.7  19.63  #1
| 14>   C  19.95  14.59  18.84  #2
| 15>   C  19.41  13.26  19.34  #3
| 16>   C  18.58  13.47  20.54  #4
| 17>   C  18.23  14.94  20.61  #5
| 18>   H  18.6  16.46  19.05  #6
| 19>   H  19.96  16.28  20.17  #7
| 20>   H  21.06  14.69  18.98  #8
| 21>   H  19.69  14.48  17.79  #9
| 22>   H  20.29  12.57  19.53  #10
| 23>   H  18.8  12.89  18.58  #11
| 24>   H  19.04  13.1  21.45  #12
| 25>   H  17.67  12.91  20.42  #13
| 26>   H  18.34  15.34  21.65  #14
| 27>   H  17.22  15.07  20.34  #15
| 28>   C  17.6  19.61  25.11  #16
| 29>   C  17.82  18.73  23.83  #17
| 30>   C  17.78  17.21  24.27  #18
| 31>   C  17.68  17.19  25.82  #19
| 32>   C  17.63  18.7  26.37  #20
| 33>   H  16.76  20.3  25.09  #21
| 34>   H  18.46  20.2  25.21  #22
| 35>   H  18.84  18.89  23.49  #23
| 36>   H  17.15  18.88  23.03  #24
| 37>   H  18.58  16.55  23.95  #25
| 38>   H  16.89  16.74  23.82  #26
| 39>   H  18.53  16.63  26.21  #27
| 40>   H  16.8  16.59  26.18  #28
| 41>   H  18.54  18.95  26.87  #29
| 42>   H  16.73  18.93  26.87  #30
| 43>   C  20.77  20.31  21.43  #31
| 44>   C  21.61  20.57  20.19  #32
| 45>   C  22.94  19.8  20.38  #33
| 46>   C  23.11  19.46  21.85  #34
| 47>   C  21.64  19.43  22.37  #35
| 48>   H  19.91  19.7  21.13  #36
| 49>   H  20.47  21.27  21.91  #37
| 50>   H  21.79  21.65  20.08  #38
| 51>   H  21.06  20.25  19.28  #39
| 52>   H  23.66  20.46  19.99  #40
| 53>   H  22.94  18.87  19.79  #41
| 54>   H  23.72  20.28  22.37  #42
| 55>   H  23.59  18.53  21.95  #43
| 56>   H  21.49  19.62  23.44  #44
| 57>   H  21.26  18.45  22.2  #45
| 58>   C  16.89  21.85  28.26  #46
| 59>   C  16.88  22.58  29.61  #47
| 60>   C  17.52  23.98  29.38  #48
| 61>   C  18.16  23.93  27.99  #49
| 62>   C  17.86  22.59  27.38  #50
| 63>   H  15.87  21.84  27.87  #51
| 64>   H  17.28  20.83  28.35  #52
| 65>   H  17.48  22.06  30.39  #53
| 66>   H  15.82  22.86  29.98  #54
| 67>   H  18.2  24.25  30.18  #55
| 68>   H  16.73  24.73  29.35  #56
| 69>   H  19.26  24.09  28.06  #57
| 70>   H  17.69  24.71  27.39  #58
| 71>   H  18.76  22.03  27.12  #59
| 72>   H  17.47  22.71  26.36  #60
| 73>   C  14.17  19.25  24.08  #61
| 74>   C  14.24  20.14  22.89  #62
| 75>   C  14.43  21.64  23.44  #63
| 76>   C  14.02  21.63  24.91  #64
| 77>   C  13.98  20.18  25.29  #65
| 78>   H  14.99  18.66  24.19  #66
| 79>   H  13.29  18.6  24.08  #67
| 80>   H  13.32  20.01  22.34  #68
| 81>   H  15.03  19.88  22.18  #69
| 82>   H  14.04  22.37  22.73  #70
| 83>   H  15.55  21.88  23.47  #71
| 84>   H  13  22  25.04  #72
| 85>   H  14.78  22.05  25.52  #73
| 86>   H  12.96  19.93  25.63  #74
| 87>   H  14.72  20.01  26.1  #75
| 88>   C  19.19  12.14  26.49  #76
| 89>   C  17.85  12.42  25.78  #77
| 90>   C  18.06  13.58  24.83  #78
| 91>   C  19.61  13.81  24.76  #79
| 92>   C  20.29  12.74  25.65  #80
| 93>   H  19.26  11.01  26.59  #81
| 94>   H  19.21  12.55  27.49  #82
| 95>   H  17  12.56  26.48  #83
| 96>   H  17.6  11.57  25.24  #84
| 97>   H  17.4  14.43  25.09  #85
| 98>   H  17.71  13.2  23.88  #86
| 99>   H  19.81  14.86  24.96  #87
|100>   H  19.92  13.74  23.71  #88
|101>   H  21.09  13.1  26.34  #89
|102>   H  20.64  11.98  24.93  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.160000   15.700000   19.630000
  C     19.950000   14.590000   18.840000
  C     19.410000   13.260000   19.340000
  C     18.580000   13.470000   20.540000
  C     18.230000   14.940000   20.610000
  H     18.600000   16.460000   19.050000
  H     19.960000   16.280000   20.170000
  H     21.060000   14.690000   18.980000
  H     19.690000   14.480000   17.790000
  H     20.290000   12.570000   19.530000
  H     18.800000   12.890000   18.580000
  H     19.040000   13.100000   21.450000
  H     17.670000   12.910000   20.420000
  H     18.340000   15.340000   21.650000
  H     17.220000   15.070000   20.340000
  C     17.600000   19.610000   25.110000
  C     17.820000   18.730000   23.830000
  C     17.780000   17.210000   24.270000
  C     17.680000   17.190000   25.820000
  C     17.630000   18.700000   26.370000
  H     16.760000   20.300000   25.090000
  H     18.460000   20.200000   25.210000
  H     18.840000   18.890000   23.490000
  H     17.150000   18.880000   23.030000
  H     18.580000   16.550000   23.950000
  H     16.890000   16.740000   23.820000
  H     18.530000   16.630000   26.210000
  H     16.800000   16.590000   26.180000
  H     18.540000   18.950000   26.870000
  H     16.730000   18.930000   26.870000
  C     20.770000   20.310000   21.430000
  C     21.610000   20.570000   20.190000
  C     22.940000   19.800000   20.380000
  C     23.110000   19.460000   21.850000
  C     21.640000   19.430000   22.370000
  H     19.910000   19.700000   21.130000
  H     20.470000   21.270000   21.910000
  H     21.790000   21.650000   20.080000
  H     21.060000   20.250000   19.280000
  H     23.660000   20.460000   19.990000
  H     22.940000   18.870000   19.790000
  H     23.720000   20.280000   22.370000
  H     23.590000   18.530000   21.950000
  H     21.490000   19.620000   23.440000
  H     21.260000   18.450000   22.200000
  C     16.890000   21.850000   28.260000
  C     16.880000   22.580000   29.610000
  C     17.520000   23.980000   29.380000
  C     18.160000   23.930000   27.990000
  C     17.860000   22.590000   27.380000
  H     15.870000   21.840000   27.870000
  H     17.280000   20.830000   28.350000
  H     17.480000   22.060000   30.390000
  H     15.820000   22.860000   29.980000
  H     18.200000   24.250000   30.180000
  H     16.730000   24.730000   29.350000
  H     19.260000   24.090000   28.060000
  H     17.690000   24.710000   27.390000
  H     18.760000   22.030000   27.120000
  H     17.470000   22.710000   26.360000
  C     14.170000   19.250000   24.080000
  C     14.240000   20.140000   22.890000
  C     14.430000   21.640000   23.440000
  C     14.020000   21.630000   24.910000
  C     13.980000   20.180000   25.290000
  H     14.990000   18.660000   24.190000
  H     13.290000   18.600000   24.080000
  H     13.320000   20.010000   22.340000
  H     15.030000   19.880000   22.180000
  H     14.040000   22.370000   22.730000
  H     15.550000   21.880000   23.470000
  H     13.000000   22.000000   25.040000
  H     14.780000   22.050000   25.520000
  H     12.960000   19.930000   25.630000
  H     14.720000   20.010000   26.100000
  C     19.190000   12.140000   26.490000
  C     17.850000   12.420000   25.780000
  C     18.060000   13.580000   24.830000
  C     19.610000   13.810000   24.760000
  C     20.290000   12.740000   25.650000
  H     19.260000   11.010000   26.590000
  H     19.210000   12.550000   27.490000
  H     17.000000   12.560000   26.480000
  H     17.600000   11.570000   25.240000
  H     17.400000   14.430000   25.090000
  H     17.710000   13.200000   23.880000
  H     19.810000   14.860000   24.960000
  H     19.920000   13.740000   23.710000
  H     21.090000   13.100000   26.340000
  H     20.640000   11.980000   24.930000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.207153   29.668700   37.095324
   1 C     6.0000    0    12.011   37.700036   27.571104   35.602440
   2 C     6.0000    0    12.011   36.679584   25.057769   36.547303
   3 C     6.0000    0    12.011   35.111112   25.454611   38.814975
   4 C     6.0000    0    12.011   34.449707   28.232508   38.947256
   5 H     1.0000    0     1.008   35.148906   31.104892   35.999283
   6 H     1.0000    0     1.008   37.718934   30.764741   38.115776
   7 H     1.0000    0     1.008   39.797632   27.760077   35.867002
   8 H     1.0000    0     1.008   37.208708   27.363234   33.618228
   9 H     1.0000    0     1.008   38.342543   23.753858   36.906351
  10 H     1.0000    0     1.008   35.526851   24.358570   35.111112
  11 H     1.0000    0     1.008   35.980386   24.755412   40.534626
  12 H     1.0000    0     1.008   33.391461   24.396364   38.588208
  13 H     1.0000    0     1.008   34.657577   28.988399   40.912571
  14 H     1.0000    0     1.008   32.541084   28.478173   38.437030
  15 C     6.0000    0    12.011   33.259180   37.057529   47.451023
  16 C     6.0000    0    12.011   33.674920   35.394570   45.032174
  17 C     6.0000    0    12.011   33.599331   32.522187   45.863653
  18 C     6.0000    0    12.011   33.410358   32.484392   48.792729
  19 C     6.0000    0    12.011   33.315872   35.337879   49.832078
  20 H     1.0000    0     1.008   31.671810   38.361441   47.413229
  21 H     1.0000    0     1.008   34.884344   38.172468   47.639996
  22 H     1.0000    0     1.008   35.602440   35.696927   44.389667
  23 H     1.0000    0     1.008   32.408803   35.678029   43.520393
  24 H     1.0000    0     1.008   35.111112   31.274968   45.258941
  25 H     1.0000    0     1.008   31.917474   31.634015   45.013277
  26 H     1.0000    0     1.008   35.016625   31.426146   49.529722
  27 H     1.0000    0     1.008   31.747399   31.350557   49.473030
  28 H     1.0000    0     1.008   35.035523   35.810310   50.776941
  29 H     1.0000    0     1.008   31.615118   35.772516   50.776941
  30 C     6.0000    0    12.011   39.249612   38.380338   40.496831
  31 C     6.0000    0    12.011   40.836982   38.871667   38.153571
  32 C     6.0000    0    12.011   43.350318   37.416577   38.512619
  33 C     6.0000    0    12.011   43.671571   36.774071   41.290516
  34 C     6.0000    0    12.011   40.893674   36.717379   42.273174
  35 H     1.0000    0     1.008   37.624447   37.227605   39.929913
  36 H     1.0000    0     1.008   38.682694   40.194475   41.403900
  37 H     1.0000    0     1.008   41.177132   40.912571   37.945701
  38 H     1.0000    0     1.008   39.797632   38.266954   36.433920
  39 H     1.0000    0     1.008   44.710920   38.663797   37.775625
  40 H     1.0000    0     1.008   43.350318   35.659132   37.397680
  41 H     1.0000    0     1.008   44.824304   38.323646   42.273174
  42 H     1.0000    0     1.008   44.578639   35.016625   41.479489
  43 H     1.0000    0     1.008   40.610215   37.076427   44.295181
  44 H     1.0000    0     1.008   40.175578   34.865447   41.951920
  45 C     6.0000    0    12.011   31.917474   41.290516   53.403661
  46 C     6.0000    0    12.011   31.898577   42.670016   55.954791
  47 C     6.0000    0    12.011   33.108002   45.315633   55.520154
  48 C     6.0000    0    12.011   34.317427   45.221146   52.893434
  49 C     6.0000    0    12.011   33.750509   42.688913   51.740702
  50 H     1.0000    0     1.008   29.989954   41.271619   52.666667
  51 H     1.0000    0     1.008   32.654468   39.362995   53.573736
  52 H     1.0000    0     1.008   33.032413   41.687359   57.428777
  53 H     1.0000    0     1.008   29.895467   43.199139   56.653989
  54 H     1.0000    0     1.008   34.393016   45.825859   57.031935
  55 H     1.0000    0     1.008   31.615118   46.732927   55.463462
  56 H     1.0000    0     1.008   36.396125   45.523503   53.025715
  57 H     1.0000    0     1.008   33.429255   46.695133   51.759599
  58 H     1.0000    0     1.008   35.451262   41.630667   51.249373
  59 H     1.0000    0     1.008   33.013516   42.915681   49.813181
  60 C     6.0000    0    12.011   26.777419   36.377228   45.504605
  61 C     6.0000    0    12.011   26.909700   38.059084   43.255831
  62 C     6.0000    0    12.011   27.268748   40.893674   44.295181
  63 C     6.0000    0    12.011   26.493960   40.874776   47.073078
  64 C     6.0000    0    12.011   26.418371   38.134673   47.791174
  65 H     1.0000    0     1.008   28.326995   35.262290   45.712475
  66 H     1.0000    0     1.008   25.114460   35.148906   45.504605
  67 H     1.0000    0     1.008   25.171152   37.813420   42.216482
  68 H     1.0000    0     1.008   28.402584   37.567756   41.914126
  69 H     1.0000    0     1.008   26.531755   42.273174   42.953475
  70 H     1.0000    0     1.008   29.385241   41.347208   44.351872
  71 H     1.0000    0     1.008   24.566440   41.573975   47.318742
  72 H     1.0000    0     1.008   27.930152   41.668461   48.225811
  73 H     1.0000    0     1.008   24.490851   37.662242   48.433681
  74 H     1.0000    0     1.008   27.816769   37.813420   49.321852
  75 C     6.0000    0    12.011   36.263845   22.941275   50.058845
  76 C     6.0000    0    12.011   33.731611   23.470399   48.717140
  77 C     6.0000    0    12.011   34.128454   25.662481   46.921900
  78 C     6.0000    0    12.011   37.057529   26.097118   46.789619
  79 C     6.0000    0    12.011   38.342543   24.075111   48.471475
  80 H     1.0000    0     1.008   36.396125   20.805885   50.247818
  81 H     1.0000    0     1.008   36.301639   23.716063   51.948571
  82 H     1.0000    0     1.008   32.125344   23.734960   50.039948
  83 H     1.0000    0     1.008   33.259180   21.864131   47.696688
  84 H     1.0000    0     1.008   32.881235   27.268748   47.413229
  85 H     1.0000    0     1.008   33.467050   24.944385   45.126660
  86 H     1.0000    0     1.008   37.435475   28.081330   47.167564
  87 H     1.0000    0     1.008   37.643345   25.964837   44.805407
  88 H     1.0000    0     1.008   39.854324   24.755412   49.775386
  89 H     1.0000    0     1.008   39.003947   22.638919   47.110873

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.574896822017     0.00000000     0.00000000
 C      2   1   0     1.520032894381   105.87189054     0.00000000
 C      3   2   1     1.474109900923   110.06905071   348.40602557
 C      4   3   2     1.512712794948   107.84125410    16.34054698
 H      1   2   3     1.107971118757   118.32030515   236.84609163
 H      1   2   3     1.126055060821   104.31223246   120.83449514
 H      2   1   3     1.123254200971   111.74234193   236.79599519
 H      2   1   3     1.087290209650   115.83432151   107.71040575
 H      3   2   1     1.134283915076   108.16460612   224.78915491
 H      3   2   1     1.042401074443   106.17902983   105.45364106
 H      4   3   2     1.084711943329   113.30112466   250.49582184
 H      4   3   2     1.075220907535   108.14867823   133.35738228
 H      5   4   3     1.119687456391   111.55574100   223.78803903
 H      5   4   3     1.053517916317   109.26073542   105.99891000
 C     14   5   4     5.545457600595   147.29843988   186.90384446
 C     16  14   5     1.568821213523    16.32214419   334.34210930
 C     17  16  14     1.582908714993   107.95677095     3.93641915
 C     18  17  16     1.553351215920   106.93939948   354.46330709
 C     16  14   5     1.554541733116    93.00352931   158.36826042
 H     16  14   5     1.087244222794   125.47067162    36.30619955
 H     16  14   5     1.047711792431   112.55864959   264.52006094
 H     17  16  14     1.087014259336   107.71139133   251.50464879
 H     17  16  14     1.054229576515   116.75710792   127.55574035
 H     18  17  16     1.085357084097   118.90421427   229.93738223
 H     18  17  16     1.102497165529   108.43959887   113.60926904
 H     19  18  17     1.090045870594   108.26580294   237.97283031
 H     19  18  17     1.124277545804   112.13409431   125.25463721
 H     20  16  14     1.067988763986   105.00357474   110.96245648
 H     20  16  14     1.054940756630   103.89057611   234.36087125
 C     23  17  16     3.159889238565   147.47769737   257.71560304
 C     31  23  17     1.520131573253   161.11210951   269.65244660
 C     32  31  23     1.548515418070   106.82630236   279.79944846
 C     33  32  31     1.518354372339   109.04448314   342.02361443
 C     31  23  17     1.553994851986    72.12893269   181.40758931
 H     31  23  17     1.096220780682    56.57681971   306.67620421
 H     31  23  17     1.114450537260    86.66926379    66.78896380
 H     32  31  23     1.100409014867   109.86446904   159.20642016
 H     32  31  23     1.110405331399   110.21264827    42.30426712
 H     33  32  31     1.051712888577   103.32322670   219.23790536
 H     33  32  31     1.101362792181   110.74154660   102.25700976
 H     34  33  32     1.146690891217   109.78353149   267.00252650
 H     34  33  32     1.051332487846   109.95550200   145.50715885
 H     35  31  23     1.097041475971   114.54182683   306.42544038
 H     35  31  23     1.064753492598   102.99257828    60.36871632
 C     30  20  16     3.237915996440   110.97275246   286.99399651
 C     46  30  20     1.534763825479   143.72904196   244.52598456
 C     47  46  30     1.556438241627   107.16793751   159.68260205
 C     48  47  46     1.531078051570   106.06124787   348.12033300
 C     49  48  47     1.502564474490   108.31434163     2.78141214
 H     46  30  20     1.092062269287    78.01121402   140.02243129
 H     46  30  20     1.095718942065    38.12679759   288.83505329
 H     47  46  30     1.113013926238   112.99809821    41.34577979
 H     47  46  30     1.157108465097   113.72416204   271.49671606
 H     48  47  46     1.084112540284   111.89405285   222.52110177
 H     48  47  46     1.089724735885   108.96811090   103.56468225
 H     49  48  47     1.113777356566   110.55375566   241.53188754
 H     49  48  47     1.090550319793   107.21620281   120.47627472
 H     50  49  48     1.091421091971   112.93276325   238.61882404
 H     50  49  48     1.098590005416   110.51155712   130.78737613
 C     21  16  14     2.971649373664   117.08956275    29.33696308
 C     61  21  16     1.487649152186    91.11597678   246.90444994
 C     62  61  21     1.608912676313   106.85009466   305.39061363
 C     63  62  61     1.526138918972   106.94397066   342.16737182
 C     64  63  62     1.499499916639   104.92761202    14.92508683
 H     61  21  16     1.016169277237    57.65920701     4.06160577
 H     61  21  16     1.094029250066   155.64280147    62.33938251
 H     62  61  21     1.079722186491   107.17832871   184.26755534
 H     62  61  21     1.093526405717   114.27508392    68.57161670
 H     63  62  61     1.090458619114   111.05809284   206.35059248
 H     63  62  61     1.145818484752   108.64235763    93.64804531
 H     64  63  62     1.092794582710   111.29208917   260.94492877
 H     64  63  62     1.061178590059   111.01974394   127.65821497
 H     65  64  63     1.103856874780   108.76618347   239.55833079
 H     65  64  63     1.110225202380   108.37145648   118.92292199
 C     27  19  18     4.546878049827   129.98111117   280.81779875
 C     76  27  19     1.542108945568    70.50156639     3.28516042
 C     77  76  27     1.514001321003   107.90767503    41.43521098
 C     78  77  76     1.568534347727   106.10611235    11.19711464
 C     76  27  19     1.508509197851    71.26372271   120.78869421
 H     76  27  19     1.136573798748   174.96233762   317.71688931
 H     76  27  19     1.080971785016    71.64581578   240.97363925
 H     77  76  27     1.110000000000   113.45054874   274.24661412
 H     77  76  27     1.037593369293   107.47169488   159.48652751
 H     78  77  76     1.107113363662   110.98952869   240.37574131
 H     78  77  76     1.081387996974   103.71596391   126.43317771
 H     79  78  77     1.087428158547   108.36840398   231.90946859
 H     79  78  77     1.097041475971   108.21579282   123.53447294
 H     80  76  27     1.116109313643   107.86122439    85.04328373
 H     80  76  27     1.103856874780   108.69717467   208.44843300

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.976123682795     0.00000000     0.00000000
 C      2   1   0     2.872445884932   105.87189054     0.00000000
 C      3   2   1     2.785664004047   110.06905071   348.40602557
 C      4   3   2     2.858612901731   107.84125410    16.34054698
 H      1   2   3     2.093761978745   118.32030515   236.84609163
 H      1   2   3     2.127935676667   104.31223246   120.83449514
 H      2   1   3     2.122642818613   111.74234193   236.79599519
 H      2   1   3     2.054680724332   115.83432151   107.71040575
 H      3   2   1     2.143485957606   108.16460612   224.78915491
 H      3   2   1     1.969852552403   106.17902983   105.45364106
 H      4   3   2     2.049808507085   113.30112466   250.49582184
 H      4   3   2     2.031873048707   108.14867823   133.35738228
 H      5   4   3     2.115902648166   111.55574100   223.78803903
 H      5   4   3     1.990860339018   109.26073542   105.99891000
 C     14   5   4    10.479396152397   147.29843988   186.90384446
 C     16  14   5     2.964642446645    16.32214419   334.34210930
 C     17  16  14     2.991263966334   107.95677095     3.93641915
 C     18  17  16     2.935408387882   106.93939948   354.46330709
 C     16  14   5     2.937658139341    93.00352931   158.36826042
 H     16  14   5     2.054593821770   125.47067162    36.30619955
 H     16  14   5     1.979888354975   112.55864959   264.52006094
 H     17  16  14     2.054159253812   107.71139133   251.50464879
 H     17  16  14     1.992205181894   116.75710792   127.55574035
 H     18  17  16     2.051027646455   118.90421427   229.93738223
 H     18  17  16     2.083417706275   108.43959887   113.60926904
 H     19  18  17     2.059888168835   108.26580294   237.97283031
 H     19  18  17     2.124576660087   112.13409431   125.25463721
 H     20  16  14     2.018206278038   105.00357474   110.96245648
 H     20  16  14     1.993549117543   103.89057611   234.36087125
 C     23  17  16     5.971325274413   147.47769737   257.71560304
 C     31  23  17     2.872632360975   161.11210951   269.65244660
 C     32  31  23     2.926270054307   106.82630236   279.79944846
 C     33  32  31     2.869273937962   109.04448314   342.02361443
 C     31  23  17     2.936624683778    72.12893269   181.40758931
 H     31  23  17     2.071557057803    56.57681971   306.67620421
 H     31  23  17     2.106006305224    86.66926379    66.78896380
 H     32  31  23     2.079471673396   109.86446904   159.20642016
 H     32  31  23     2.098361973991   110.21264827    42.30426712
 H     33  32  31     1.987449330927   103.32322670   219.23790536
 H     33  32  31     2.081274051312   110.74154660   102.25700976
 H     34  33  32     2.166931744662   109.78353149   267.00252650
 H     34  33  32     1.986730477723   109.95550200   145.50715885
 H     35  31  23     2.073107947137   114.54182683   306.42544038
 H     35  31  23     2.012092501147   102.99257828    60.36871632
 C     30  20  16     6.118774477914   110.97275246   286.99399651
 C     46  30  20     2.900283310405   143.72904196   244.52598456
 C     47  46  30     2.941242021038   107.16793751   159.68260205
 C     48  47  46     2.893318207125   106.06124787   348.12033300
 C     49  48  47     2.839435355346   108.31434163     2.78141214
 H     46  30  20     2.063698610141    78.01121402   140.02243129
 H     46  30  20     2.070608720253    38.12679759   288.83505329
 H     47  46  30     2.103291503830   112.99809821    41.34577979
 H     47  46  30     2.186618106276   113.72416204   271.49671606
 H     48  47  46     2.048675799486   111.89405285   222.52110177
 H     48  47  46     2.059281312183   108.96811090   103.56468225
 H     49  48  47     2.104734178073   110.55375566   241.53188754
 H     49  48  47     2.060841439668   107.21620281   120.47627472
 H     50  49  48     2.062486960611   112.93276325   238.61882404
 H     50  49  48     2.076034243699   110.51155712   130.78737613
 C     21  16  14     5.615603482264   117.08956275    29.33696308
 C     61  21  16     2.811249480992    91.11597678   246.90444994
 C     62  61  21     3.040404331625   106.85009466   305.39061363
 C     63  62  61     2.883984599175   106.94397066   342.16737182
 C     64  63  62     2.833644180285   104.92761202    14.92508683
 H     61  21  16     1.920281639682    57.65920701     4.06160577
 H     61  21  16     2.067415665124   155.64280147    62.33938251
 H     62  61  21     2.040379233186   107.17832871   184.26755534
 H     62  61  21     2.066465427016   114.27508392    68.57161670
 H     63  62  61     2.060668150499   111.05809284   206.35059248
 H     63  62  61     2.165283135366   108.64235763    93.64804531
 H     64  63  62     2.065082481954   111.29208917   260.94492877
 H     64  63  62     2.005336914393   111.01974394   127.65821497
 H     65  64  63     2.085987184381   108.76618347   239.55833079
 H     65  64  63     2.098021579476   108.37145648   118.92292199
 C     27  19  18     8.592354278511   129.98111117   280.81779875
 C     76  27  19     2.914163575793    70.50156639     3.28516042
 C     77  76  27     2.861047863091   107.90767503    41.43521098
 C     78  77  76     2.964100348853   106.10611235    11.19711464
 C     76  27  19     2.850669254439    71.26372271   120.78869421
 H     76  27  19     2.147813210624   174.96233762   317.71688931
 H     76  27  19     2.042740632176    71.64581578   240.97363925
 H     77  76  27     2.097596008653   113.45054874   274.24661412
 H     77  76  27     1.960767306336   107.47169488   159.48652751
 H     78  77  76     2.092141056526   110.98952869   240.37574131
 H     78  77  76     2.043527158791   103.71596391   126.43317771
 H     79  78  77     2.054941409967   108.36840398   231.90946859
 H     79  78  77     2.073107947137   108.21579282   123.53447294
 H     80  76  27     2.109140938304   107.86122439    85.04328373
 H     80  76  27     2.085987184381   108.69717467   208.44843300

---------------------
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             ...     80418
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    146087
          la=0 lb=0:  28216 shell pairs
          la=1 lb=0:  25489 shell pairs
          la=1 lb=1:   5799 shell pairs
          la=2 lb=0:   9257 shell pairs
          la=2 lb=1:   4105 shell pairs
          la=2 lb=2:    745 shell pairs
          la=3 lb=0:   4198 shell pairs
          la=3 lb=1:   1856 shell pairs
          la=3 lb=2:    616 shell pairs
          la=3 lb=3:    137 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2921.704513940836 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 116.3 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            ....   2921.7045139408 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                        ... 5.354e-05
Time for diagonalization                   ...    0.290 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.236 sec
Total time needed                          ...    0.537 sec

Time for model grid setup =    0.886 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 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                  ...    46829
Total number of batches                      ...      786
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95341
Total number of batches                      ...     1530
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1059
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                  ...   205308
Total number of batches                      ...     3255
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2281
UseSFitting                                  ... on

Time for X-Grid setup             =    4.297 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4177056617   0.000000000000 0.04176257  0.00042788  0.2243191 0.7000
  1  -1170.0643438375  -0.646638175833 0.03390200  0.00034257  0.1626906 0.7000
                               ***Turning on DIIS***
  2  -1170.4458040145  -0.381460177033 0.02540113  0.00022838  0.1207638 0.7000
  3  -1174.8232541611  -4.377450146548 0.06573573  0.00049720  0.0890501 0.0000
  4  -1170.9995998797   3.823654281324 0.00541687  0.00009164  0.0088825 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  -1171.25405937  -0.2544594943  0.001040  0.001040  0.002499  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22603627   0.0280231018  0.000412  0.000506  0.009243  0.000043
  7  -1171.22616819  -0.0001319141  0.000149  0.000324  0.001499  0.000014
  8  -1171.22618871  -0.0000205190  0.000048  0.000044  0.001015  0.000004
  9  -1171.22618991  -0.0000012025  0.000011  0.000013  0.000050  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.615663921 Eh
New exchange energy                            =   -177.615589762 Eh
Exchange energy change after final integration =      0.000074159 Eh
Total energy after final integration           =  -1171.226115712 Eh
Final COS-X integration done in                =    41.061 sec

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

Total Energy       :        -1171.22611571 Eh          -31870.68288 eV

Components:
Nuclear Repulsion  :         2921.70451394 Eh           79503.62171 eV
Electronic Energy  :        -4092.93062965 Eh         -111374.30459 eV
One Electron Energy:        -7396.19963953 Eh         -201260.82409 eV
Two Electron Energy:         3303.26900988 Eh           89886.51950 eV
Max COSX asymmetry :            0.00000705 Eh               0.00019 eV

Virial components:
Potential Energy   :        -2342.11277304 Eh          -63732.12863 eV
Kinetic Energy     :         1170.88665733 Eh           31861.44575 eV
Virial Ratio       :            2.00028992


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

  Last Energy change         ...    3.6474e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.8866e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0217e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1584e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3446e-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     -11.220078      -305.3138 
   1   2.0000     -11.219642      -305.3020 
   2   2.0000     -11.218909      -305.2820 
   3   2.0000     -11.217361      -305.2399 
   4   2.0000     -11.216649      -305.2205 
   5   2.0000     -11.214131      -305.1520 
   6   2.0000     -11.214072      -305.1504 
   7   2.0000     -11.212520      -305.1082 
   8   2.0000     -11.210707      -305.0589 
   9   2.0000     -11.209452      -305.0247 
  10   2.0000     -11.209268      -305.0197 
  11   2.0000     -11.209035      -305.0134 
  12   2.0000     -11.209017      -305.0129 
  13   2.0000     -11.208844      -305.0082 
  14   2.0000     -11.208666      -305.0033 
  15   2.0000     -11.208364      -304.9951 
  16   2.0000     -11.208342      -304.9945 
  17   2.0000     -11.206360      -304.9406 
  18   2.0000     -11.206288      -304.9386 
  19   2.0000     -11.205927      -304.9288 
  20   2.0000     -11.205158      -304.9079 
  21   2.0000     -11.204464      -304.8890 
  22   2.0000     -11.203912      -304.8740 
  23   2.0000     -11.203724      -304.8688 
  24   2.0000     -11.203548      -304.8640 
  25   2.0000     -11.203355      -304.8588 
  26   2.0000     -11.200037      -304.7685 
  27   2.0000     -11.198451      -304.7253 
  28   2.0000     -11.197691      -304.7047 
  29   2.0000     -11.193514      -304.5910 
  30   2.0000      -1.117302       -30.4033 
  31   2.0000      -1.115058       -30.3423 
  32   2.0000      -1.114046       -30.3147 
  33   2.0000      -1.109710       -30.1967 
  34   2.0000      -1.109238       -30.1839 
  35   2.0000      -1.090363       -29.6703 
  36   2.0000      -0.978517       -26.6268 
  37   2.0000      -0.967775       -26.3345 
  38   2.0000      -0.966702       -26.3053 
  39   2.0000      -0.965436       -26.2708 
  40   2.0000      -0.963432       -26.2163 
  41   2.0000      -0.962503       -26.1910 
  42   2.0000      -0.960042       -26.1241 
  43   2.0000      -0.957652       -26.0590 
  44   2.0000      -0.954957       -25.9857 
  45   2.0000      -0.953866       -25.9560 
  46   2.0000      -0.948226       -25.8025 
  47   2.0000      -0.947128       -25.7727 
  48   2.0000      -0.779519       -21.2118 
  49   2.0000      -0.776339       -21.1253 
  50   2.0000      -0.775139       -21.0926 
  51   2.0000      -0.775104       -21.0917 
  52   2.0000      -0.773764       -21.0552 
  53   2.0000      -0.770897       -20.9772 
  54   2.0000      -0.766026       -20.8446 
  55   2.0000      -0.763549       -20.7772 
  56   2.0000      -0.760910       -20.7054 
  57   2.0000      -0.759048       -20.6547 
  58   2.0000      -0.757437       -20.6109 
  59   2.0000      -0.757226       -20.6052 
  60   2.0000      -0.675552       -18.3827 
  61   2.0000      -0.660070       -17.9614 
  62   2.0000      -0.657146       -17.8818 
  63   2.0000      -0.656860       -17.8741 
  64   2.0000      -0.651609       -17.7312 
  65   2.0000      -0.648944       -17.6587 
  66   2.0000      -0.640637       -17.4326 
  67   2.0000      -0.638958       -17.3869 
  68   2.0000      -0.636795       -17.3281 
  69   2.0000      -0.636551       -17.3214 
  70   2.0000      -0.635784       -17.3006 
  71   2.0000      -0.623491       -16.9661 
  72   2.0000      -0.594673       -16.1819 
  73   2.0000      -0.581420       -15.8212 
  74   2.0000      -0.580930       -15.8079 
  75   2.0000      -0.577928       -15.7262 
  76   2.0000      -0.577659       -15.7189 
  77   2.0000      -0.577196       -15.7063 
  78   2.0000      -0.571761       -15.5584 
  79   2.0000      -0.567407       -15.4399 
  80   2.0000      -0.564914       -15.3721 
  81   2.0000      -0.564811       -15.3693 
  82   2.0000      -0.560705       -15.2576 
  83   2.0000      -0.556614       -15.1462 
  84   2.0000      -0.492939       -13.4136 
  85   2.0000      -0.482740       -13.1360 
  86   2.0000      -0.482146       -13.1199 
  87   2.0000      -0.481986       -13.1155 
  88   2.0000      -0.480523       -13.0757 
  89   2.0000      -0.479175       -13.0390 
  90   2.0000      -0.475679       -12.9439 
  91   2.0000      -0.473301       -12.8792 
  92   2.0000      -0.472611       -12.8604 
  93   2.0000      -0.472243       -12.8504 
  94   2.0000      -0.471448       -12.8288 
  95   2.0000      -0.470766       -12.8102 
  96   2.0000      -0.467955       -12.7337 
  97   2.0000      -0.467391       -12.7183 
  98   2.0000      -0.466820       -12.7028 
  99   2.0000      -0.465650       -12.6710 
 100   2.0000      -0.465075       -12.6553 
 101   2.0000      -0.460069       -12.5191 
 102   2.0000      -0.457977       -12.4622 
 103   2.0000      -0.457514       -12.4496 
 104   2.0000      -0.454850       -12.3771 
 105   2.0000      -0.454681       -12.3725 
 106   2.0000      -0.450421       -12.2566 
 107   2.0000      -0.449527       -12.2322 
 108   2.0000      -0.448072       -12.1927 
 109   2.0000      -0.447118       -12.1667 
 110   2.0000      -0.445503       -12.1228 
 111   2.0000      -0.444787       -12.1033 
 112   2.0000      -0.443417       -12.0660 
 113   2.0000      -0.442207       -12.0331 
 114   2.0000      -0.441934       -12.0256 
 115   2.0000      -0.441743       -12.0204 
 116   2.0000      -0.438991       -11.9456 
 117   2.0000      -0.435362       -11.8468 
 118   2.0000      -0.433347       -11.7920 
 119   2.0000      -0.431971       -11.7545 
 120   0.0000       0.104989         2.8569 
 121   0.0000       0.120283         3.2731 
 122   0.0000       0.123656         3.3649 
 123   0.0000       0.134037         3.6473 
 124   0.0000       0.135928         3.6988 
 125   0.0000       0.141230         3.8431 
 126   0.0000       0.145527         3.9600 
 127   0.0000       0.149456         4.0669 
 128   0.0000       0.153332         4.1724 
 129   0.0000       0.158077         4.3015 
 130   0.0000       0.163897         4.4599 
 131   0.0000       0.167557         4.5595 
 132   0.0000       0.169355         4.6084 
 133   0.0000       0.174028         4.7355 
 134   0.0000       0.176747         4.8095 
 135   0.0000       0.178913         4.8685 
 136   0.0000       0.182441         4.9645 
 137   0.0000       0.183792         5.0012 
 138   0.0000       0.184542         5.0216 
 139   0.0000       0.189431         5.1547 
 140   0.0000       0.190989         5.1971 
 141   0.0000       0.195065         5.3080 
 142   0.0000       0.195786         5.3276 
 143   0.0000       0.198535         5.4024 
 144   0.0000       0.199346         5.4245 
 145   0.0000       0.201082         5.4717 
 146   0.0000       0.204507         5.5649 
 147   0.0000       0.205747         5.5987 
 148   0.0000       0.210009         5.7146 
 149   0.0000       0.212533         5.7833 
 150   0.0000       0.213332         5.8051 
 151   0.0000       0.215926         5.8756 
 152   0.0000       0.220914         6.0114 
 153   0.0000       0.223322         6.0769 
 154   0.0000       0.225068         6.1244 
 155   0.0000       0.230871         6.2823 
 156   0.0000       0.231061         6.2875 
 157   0.0000       0.237536         6.4637 
 158   0.0000       0.240413         6.5420 
 159   0.0000       0.242978         6.6118 
 160   0.0000       0.247560         6.7365 
 161   0.0000       0.250514         6.8168 
 162   0.0000       0.252889         6.8815 
 163   0.0000       0.255983         6.9657 
 164   0.0000       0.260808         7.0970 
 165   0.0000       0.261457         7.1146 
 166   0.0000       0.263657         7.1745 
 167   0.0000       0.269406         7.3309 
 168   0.0000       0.269629         7.3370 
 169   0.0000       0.271529         7.3887 
 170   0.0000       0.275230         7.4894 
 171   0.0000       0.276490         7.5237 
 172   0.0000       0.279090         7.5944 
 173   0.0000       0.279531         7.6064 
 174   0.0000       0.282141         7.6775 
 175   0.0000       0.284001         7.7281 
 176   0.0000       0.286369         7.7925 
 177   0.0000       0.286978         7.8091 
 178   0.0000       0.290726         7.9111 
 179   0.0000       0.292715         7.9652 
 180   0.0000       0.294687         8.0188 
 181   0.0000       0.294850         8.0233 
 182   0.0000       0.299462         8.1488 
 183   0.0000       0.302831         8.2404 
 184   0.0000       0.304534         8.2868 
 185   0.0000       0.304753         8.2928 
 186   0.0000       0.309174         8.4131 
 187   0.0000       0.312675         8.5083 
 188   0.0000       0.315519         8.5857 
 189   0.0000       0.318510         8.6671 
 190   0.0000       0.322019         8.7626 
 191   0.0000       0.323559         8.8045 
 192   0.0000       0.325854         8.8669 
 193   0.0000       0.328472         8.9382 
 194   0.0000       0.332898         9.0586 
 195   0.0000       0.333404         9.0724 
 196   0.0000       0.339296         9.2327 
 197   0.0000       0.341366         9.2890 
 198   0.0000       0.344610         9.3773 
 199   0.0000       0.346122         9.4185 
 200   0.0000       0.348464         9.4822 
 201   0.0000       0.353979         9.6322 
 202   0.0000       0.354575         9.6485 
 203   0.0000       0.358594         9.7578 
 204   0.0000       0.360387         9.8066 
 205   0.0000       0.362602         9.8669 
 206   0.0000       0.365560         9.9474 
 207   0.0000       0.368878        10.0377 
 208   0.0000       0.372599        10.1389 
 209   0.0000       0.376883        10.2555 
 210   0.0000       0.380505        10.3541 
 211   0.0000       0.383296        10.4300 
 212   0.0000       0.384882        10.4732 
 213   0.0000       0.389195        10.5905 
 214   0.0000       0.393530        10.7085 
 215   0.0000       0.395563        10.7638 
 216   0.0000       0.399073        10.8593 
 217   0.0000       0.403069        10.9681 
 218   0.0000       0.407454        11.0874 
 219   0.0000       0.409658        11.1474 
 220   0.0000       0.413033        11.2392 
 221   0.0000       0.414978        11.2921 
 222   0.0000       0.416282        11.3276 
 223   0.0000       0.418920        11.3994 
 224   0.0000       0.424487        11.5509 
 225   0.0000       0.429372        11.6838 
 226   0.0000       0.431720        11.7477 
 227   0.0000       0.434636        11.8270 
 228   0.0000       0.437430        11.9031 
 229   0.0000       0.439104        11.9486 
 230   0.0000       0.443351        12.0642 
 231   0.0000       0.447288        12.1713 
 232   0.0000       0.450861        12.2685 
 233   0.0000       0.456084        12.4107 
 234   0.0000       0.460403        12.5282 
 235   0.0000       0.464027        12.6268 
 236   0.0000       0.472432        12.8555 
 237   0.0000       0.476754        12.9731 
 238   0.0000       0.481436        13.1005 
 239   0.0000       0.486217        13.2306 
 240   0.0000       0.489837        13.3291 
 241   0.0000       0.490953        13.3595 
 242   0.0000       0.497847        13.5471 
 243   0.0000       0.501294        13.6409 
 244   0.0000       0.506548        13.7839 
 245   0.0000       0.512589        13.9482 
 246   0.0000       0.516083        14.0433 
 247   0.0000       0.517277        14.0758 
 248   0.0000       0.521009        14.1774 
 249   0.0000       0.524539        14.2734 
 250   0.0000       0.525072        14.2879 
 251   0.0000       0.530690        14.4408 
 252   0.0000       0.531683        14.4678 
 253   0.0000       0.534265        14.5381 
 254   0.0000       0.535811        14.5802 
 255   0.0000       0.538503        14.6534 
 256   0.0000       0.542250        14.7554 
 257   0.0000       0.545639        14.8476 
 258   0.0000       0.546741        14.8776 
 259   0.0000       0.549869        14.9627 
 260   0.0000       0.551450        15.0057 
 261   0.0000       0.554717        15.0946 
 262   0.0000       0.556399        15.1404 
 263   0.0000       0.559624        15.2282 
 264   0.0000       0.562387        15.3033 
 265   0.0000       0.563288        15.3278 
 266   0.0000       0.564501        15.3609 
 267   0.0000       0.567955        15.4548 
 268   0.0000       0.568960        15.4822 
 269   0.0000       0.571063        15.5394 
 270   0.0000       0.573770        15.6131 
 271   0.0000       0.575862        15.6700 
 272   0.0000       0.579004        15.7555 
 273   0.0000       0.580761        15.8033 
 274   0.0000       0.581670        15.8280 
 275   0.0000       0.583851        15.8874 
 276   0.0000       0.585603        15.9351 
 277   0.0000       0.587151        15.9772 
 278   0.0000       0.587245        15.9798 
 279   0.0000       0.591372        16.0921 
 280   0.0000       0.593611        16.1530 
 281   0.0000       0.596689        16.2367 
 282   0.0000       0.597900        16.2697 
 283   0.0000       0.601817        16.3763 
 284   0.0000       0.603659        16.4264 
 285   0.0000       0.604404        16.4467 
 286   0.0000       0.606311        16.4986 
 287   0.0000       0.606530        16.5045 
 288   0.0000       0.609457        16.5842 
 289   0.0000       0.610162        16.6034 
 290   0.0000       0.610510        16.6128 
 291   0.0000       0.613154        16.6848 
 292   0.0000       0.614993        16.7348 
 293   0.0000       0.616740        16.7823 
 294   0.0000       0.618178        16.8215 
 295   0.0000       0.618852        16.8398 
 296   0.0000       0.622007        16.9257 
 297   0.0000       0.624371        16.9900 
 298   0.0000       0.628781        17.1100 
 299   0.0000       0.630437        17.1551 
 300   0.0000       0.631730        17.1902 
 301   0.0000       0.633959        17.2509 
 302   0.0000       0.634888        17.2762 
 303   0.0000       0.637343        17.3430 
 304   0.0000       0.638361        17.3707 
 305   0.0000       0.641061        17.4441 
 306   0.0000       0.642329        17.4787 
 307   0.0000       0.645004        17.5515 
 308   0.0000       0.648191        17.6382 
 309   0.0000       0.650095        17.6900 
 310   0.0000       0.652525        17.7561 
 311   0.0000       0.655187        17.8285 
 312   0.0000       0.658983        17.9318 
 313   0.0000       0.661512        18.0006 
 314   0.0000       0.665017        18.0960 
 315   0.0000       0.668655        18.1950 
 316   0.0000       0.670581        18.2474 
 317   0.0000       0.676322        18.4037 
 318   0.0000       0.678721        18.4689 
 319   0.0000       0.683236        18.5918 
 320   0.0000       0.685159        18.6441 
 321   0.0000       0.689839        18.7715 
 322   0.0000       0.691149        18.8071 
 323   0.0000       0.696479        18.9522 
 324   0.0000       0.696759        18.9598 
 325   0.0000       0.699901        19.0453 
 326   0.0000       0.702885        19.1265 
 327   0.0000       0.707780        19.2597 
 328   0.0000       0.708773        19.2867 
 329   0.0000       0.710424        19.3316 
 330   0.0000       0.714484        19.4421 
 331   0.0000       0.716763        19.5041 
 332   0.0000       0.718961        19.5639 
 333   0.0000       0.722303        19.6549 
 334   0.0000       0.723256        19.6808 
 335   0.0000       0.726656        19.7733 
 336   0.0000       0.728262        19.8170 
 337   0.0000       0.732681        19.9373 
 338   0.0000       0.733930        19.9712 
 339   0.0000       0.735519        20.0145 
 340   0.0000       0.740048        20.1377 
 341   0.0000       0.741814        20.1858 
 342   0.0000       0.744624        20.2622 
 343   0.0000       0.749989        20.4082 
 344   0.0000       0.756193        20.5771 
 345   0.0000       0.757771        20.6200 
 346   0.0000       0.760953        20.7066 
 347   0.0000       0.762169        20.7397 
 348   0.0000       0.765326        20.8256 
 349   0.0000       0.767999        20.8983 
 350   0.0000       0.773759        21.0551 
 351   0.0000       0.776952        21.1419 
 352   0.0000       0.777219        21.1492 
 353   0.0000       0.782329        21.2883 
 354   0.0000       0.786601        21.4045 
 355   0.0000       0.791128        21.5277 
 356   0.0000       0.798904        21.7393 
 357   0.0000       0.803608        21.8673 
 358   0.0000       0.808317        21.9954 
 359   0.0000       0.809997        22.0411 
 360   0.0000       0.815116        22.1804 
 361   0.0000       0.822008        22.3680 
 362   0.0000       0.823812        22.4171 
 363   0.0000       0.827566        22.5192 
 364   0.0000       0.834123        22.6976 
 365   0.0000       0.843229        22.9454 
 366   0.0000       0.848862        23.0987 
 367   0.0000       0.852973        23.2106 
 368   0.0000       0.855509        23.2796 
 369   0.0000       0.858418        23.3587 
 370   0.0000       0.861953        23.4549 
 371   0.0000       0.862610        23.4728 
 372   0.0000       0.867489        23.6056 
 373   0.0000       0.872535        23.7429 
 374   0.0000       0.876128        23.8406 
 375   0.0000       0.878005        23.8917 
 376   0.0000       0.885945        24.1078 
 377   0.0000       0.889065        24.1927 
 378   0.0000       0.895404        24.3652 
 379   0.0000       0.902880        24.5686 
 380   0.0000       0.904808        24.6211 
 381   0.0000       0.911982        24.8163 
 382   0.0000       0.914897        24.8956 
 383   0.0000       0.921677        25.0801 
 384   0.0000       0.923678        25.1346 
 385   0.0000       0.930180        25.3115 
 386   0.0000       0.931802        25.3556 
 387   0.0000       0.938677        25.5427 
 388   0.0000       0.941686        25.6246 
 389   0.0000       0.943963        25.6865 
 390   0.0000       0.952460        25.9177 
 391   0.0000       0.962257        26.1843 
 392   0.0000       0.981326        26.7032 
 393   0.0000       0.992892        27.0180 
 394   0.0000       1.007302        27.4101 
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 849   0.0000       3.112636        84.6991 
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 869   0.0000       3.215592        87.5007 
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 1004   0.0000       3.749034       102.0164 
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 1028   0.0000       3.852830       104.8408 
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 1052   0.0000       4.003245       108.9338 
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 1055   0.0000       4.010970       109.1440 
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 1063   0.0000       4.059076       110.4531 
 1064   0.0000       4.066040       110.6426 
 1065   0.0000       4.073401       110.8429 
 1066   0.0000       4.075334       110.8955 
 1067   0.0000       4.098700       111.5313 
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 1069   0.0000       4.113846       111.9434 
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 1077   0.0000       4.158735       113.1649 
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 1080   0.0000       4.176291       113.6427 
 1081   0.0000       4.184403       113.8634 
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 1083   0.0000       4.187451       113.9463 
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 1086   0.0000       4.199087       114.2630 
 1087   0.0000       4.200175       114.2926 
 1088   0.0000       4.201740       114.3351 
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 1119   0.0000       4.343226       118.1852 
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 1123   0.0000       4.367633       118.8493 
 1124   0.0000       4.370095       118.9163 
 1125   0.0000       4.380400       119.1967 
 1126   0.0000       4.383982       119.2942 
 1127   0.0000       4.385038       119.3229 
 1128   0.0000       4.391505       119.4989 
 1129   0.0000       4.394454       119.5792 
 1130   0.0000       4.403633       119.8289 
 1131   0.0000       4.407642       119.9380 
 1132   0.0000       4.415683       120.1568 
 1133   0.0000       4.417772       120.2137 
 1134   0.0000       4.422389       120.3393 
 1135   0.0000       4.424733       120.4031 
 1136   0.0000       4.436223       120.7158 
 1137   0.0000       4.457524       121.2954 
 1138   0.0000       4.459171       121.3402 
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 1148   0.0000       4.530884       123.2916 
 1149   0.0000       4.533868       123.3728 
 1150   0.0000       4.534813       123.3985 
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 1154   0.0000       4.568519       124.3157 
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 1157   0.0000       4.582272       124.6899 
 1158   0.0000       4.586929       124.8167 
 1159   0.0000       4.592820       124.9770 
 1160   0.0000       4.602527       125.2411 
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 1169   0.0000       4.651362       126.5700 
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 1179   0.0000       4.734534       128.8332 
 1180   0.0000       4.739537       128.9694 
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 1186   0.0000       4.787706       130.2801 
 1187   0.0000       4.788612       130.3048 
 1188   0.0000       4.789646       130.3329 
 1189   0.0000       4.798885       130.5843 
 1190   0.0000       4.803680       130.7148 
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 1193   0.0000       4.823100       131.2432 
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 1195   0.0000       4.828866       131.4001 
 1196   0.0000       4.844895       131.8363 
 1197   0.0000       4.848267       131.9281 
 1198   0.0000       4.854311       132.0925 
 1199   0.0000       4.858574       132.2085 
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 1203   0.0000       4.899567       133.3240 
 1204   0.0000       4.903228       133.4236 
 1205   0.0000       4.913937       133.7150 
 1206   0.0000       4.987775       135.7243 
 1207   0.0000       5.008654       136.2924 
 1208   0.0000       5.032038       136.9287 
 1209   0.0000       5.035729       137.0292 
 1210   0.0000       5.047423       137.3474 
 1211   0.0000       5.051645       137.4622 
 1212   0.0000       5.068147       137.9113 
 1213   0.0000       5.074097       138.0732 
 1214   0.0000       5.084114       138.3458 
 1215   0.0000       5.113414       139.1431 
 1216   0.0000       5.117442       139.2527 
 1217   0.0000       5.123490       139.4173 
 1218   0.0000       5.130147       139.5984 
 1219   0.0000       5.146006       140.0299 
 1220   0.0000       5.151309       140.1742 
 1221   0.0000       5.166932       140.5994 
 1222   0.0000       5.180569       140.9705 
 1223   0.0000       5.190371       141.2372 
 1224   0.0000       5.195637       141.3805 
 1225   0.0000       5.222234       142.1042 
 1226   0.0000       5.236257       142.4858 
 1227   0.0000       5.240525       142.6019 
 1228   0.0000       5.249246       142.8393 
 1229   0.0000       5.250764       142.8805 
 1230   0.0000       5.253347       142.9508 
 1231   0.0000       5.256884       143.0471 
 1232   0.0000       5.259385       143.1151 
 1233   0.0000       5.263665       143.2316 
 1234   0.0000       5.271628       143.4483 
 1235   0.0000       5.275233       143.5464 
 1236   0.0000       5.280817       143.6983 
 1237   0.0000       5.289225       143.9271 
 1238   0.0000       5.293119       144.0331 
 1239   0.0000       5.302838       144.2975 
 1240   0.0000       5.309614       144.4819 
 1241   0.0000       5.310133       144.4961 
 1242   0.0000       5.314717       144.6208 
 1243   0.0000       5.332088       145.0935 
 1244   0.0000       5.345037       145.4459 
 1245   0.0000       5.357302       145.7796 
 1246   0.0000       5.376812       146.3105 
 1247   0.0000       5.381943       146.4501 
 1248   0.0000       5.395840       146.8283 
 1249   0.0000       5.405031       147.0784 
 1250   0.0000       5.408953       147.1851 
 1251   0.0000       5.416078       147.3790 
 1252   0.0000       5.420867       147.5093 
 1253   0.0000       5.426408       147.6601 
 1254   0.0000       5.430011       147.7581 
 1255   0.0000       5.437609       147.9649 
 1256   0.0000       5.464088       148.6854 
 1257   0.0000       5.464821       148.7053 
 1258   0.0000       5.469360       148.8288 
 1259   0.0000       5.494493       149.5128 
 1260   0.0000      23.259957       632.9356 
 1261   0.0000      23.283985       633.5895 
 1262   0.0000      23.306970       634.2149 
 1263   0.0000      23.346656       635.2948 
 1264   0.0000      23.372876       636.0083 
 1265   0.0000      23.406007       636.9098 
 1266   0.0000      23.546905       640.7439 
 1267   0.0000      23.559227       641.0792 
 1268   0.0000      23.580883       641.6684 
 1269   0.0000      23.582958       641.7249 
 1270   0.0000      23.591762       641.9645 
 1271   0.0000      23.603726       642.2900 
 1272   0.0000      23.613068       642.5443 
 1273   0.0000      23.621396       642.7709 
 1274   0.0000      23.627833       642.9460 
 1275   0.0000      23.630688       643.0237 
 1276   0.0000      23.641948       643.3301 
 1277   0.0000      23.650719       643.5688 
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 1279   0.0000      23.672128       644.1514 
 1280   0.0000      23.693351       644.7289 
 1281   0.0000      23.716036       645.3462 
 1282   0.0000      23.721677       645.4996 
 1283   0.0000      23.725927       645.6153 
 1284   0.0000      23.735763       645.8829 
 1285   0.0000      23.744310       646.1155 
 1286   0.0000      23.757199       646.4662 
 1287   0.0000      23.778433       647.0441 
 1288   0.0000      23.790013       647.3592 
 1289   0.0000      23.843376       648.8113 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.179671
   1 C :   -0.182334
   2 C :   -0.114550
   3 C :   -0.165393
   4 C :   -0.126226
   5 H :    0.094975
   6 H :    0.072239
   7 H :    0.086361
   8 H :    0.079318
   9 H :    0.076096
  10 H :    0.070574
  11 H :    0.074727
  12 H :    0.068828
  13 H :    0.063262
  14 H :    0.079845
  15 C :   -0.188012
  16 C :   -0.018438
  17 C :   -0.254237
  18 C :   -0.192412
  19 C :   -0.144182
  20 H :    0.058181
  21 H :    0.075356
  22 H :    0.045067
  23 H :    0.088062
  24 H :    0.096405
  25 H :    0.083090
  26 H :    0.086711
  27 H :    0.088185
  28 H :    0.086236
  29 H :    0.086609
  30 C :   -0.175972
  31 C :   -0.165213
  32 C :   -0.162241
  33 C :   -0.110861
  34 C :   -0.196476
  35 H :    0.080811
  36 H :    0.083939
  37 H :    0.080092
  38 H :    0.084040
  39 H :    0.080281
  40 H :    0.078600
  41 H :    0.077393
  42 H :    0.083926
  43 H :    0.092335
  44 H :    0.071129
  45 C :   -0.154462
  46 C :   -0.160197
  47 C :   -0.180902
  48 C :   -0.093491
  49 C :   -0.214217
  50 H :    0.081072
  51 H :    0.083408
  52 H :    0.086869
  53 H :    0.082351
  54 H :    0.086489
  55 H :    0.074368
  56 H :    0.079626
  57 H :    0.076240
  58 H :    0.080708
  59 H :    0.072104
  60 C :   -0.105622
  61 C :   -0.178767
  62 C :   -0.214201
  63 C :   -0.103111
  64 C :   -0.191965
  65 H :    0.062436
  66 H :    0.078319
  67 H :    0.084533
  68 H :    0.081687
  69 H :    0.103613
  70 H :    0.081976
  71 H :    0.084713
  72 H :    0.067075
  73 H :    0.077348
  74 H :    0.075578
  75 C :   -0.163271
  76 C :   -0.164560
  77 C :   -0.161914
  78 C :   -0.206487
  79 C :   -0.122314
  80 H :    0.074542
  81 H :    0.080469
  82 H :    0.082938
  83 H :    0.076700
  84 H :    0.091121
  85 H :    0.075051
  86 H :    0.085703
  87 H :    0.079840
  88 H :    0.092622
  89 H :    0.079527
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.231986
   1 C :   -0.237955
   2 C :   -0.259665
   3 C :   -0.260346
   4 C :   -0.238458
   5 H :    0.118738
   6 H :    0.124272
   7 H :    0.122528
   8 H :    0.125043
   9 H :    0.131290
  10 H :    0.119260
  11 H :    0.120158
  12 H :    0.125324
  13 H :    0.128062
  14 H :    0.115992
  15 C :   -0.237214
  16 C :   -0.221119
  17 C :   -0.247667
  18 C :   -0.236469
  19 C :   -0.221462
  20 H :    0.115836
  21 H :    0.114380
  22 H :    0.125123
  23 H :    0.110076
  24 H :    0.111872
  25 H :    0.117739
  26 H :    0.114538
  27 H :    0.119985
  28 H :    0.117497
  29 H :    0.112658
  30 C :   -0.248940
  31 C :   -0.243490
  32 C :   -0.243770
  33 C :   -0.234569
  34 C :   -0.241535
  35 H :    0.124345
  36 H :    0.122527
  37 H :    0.120790
  38 H :    0.122659
  39 H :    0.116509
  40 H :    0.124076
  41 H :    0.127575
  42 H :    0.113468
  43 H :    0.115325
  44 H :    0.119835
  45 C :   -0.249758
  46 C :   -0.236555
  47 C :   -0.241890
  48 C :   -0.245738
  49 C :   -0.265045
  50 H :    0.124300
  51 H :    0.130574
  52 H :    0.123329
  53 H :    0.131956
  54 H :    0.115952
  55 H :    0.119739
  56 H :    0.126276
  57 H :    0.125527
  58 H :    0.121077
  59 H :    0.123441
  60 C :   -0.247787
  61 C :   -0.233870
  62 C :   -0.226594
  63 C :   -0.257663
  64 C :   -0.246445
  65 H :    0.108253
  66 H :    0.125763
  67 H :    0.119366
  68 H :    0.118186
  69 H :    0.113793
  70 H :    0.127866
  71 H :    0.127909
  72 H :    0.121383
  73 H :    0.127419
  74 H :    0.121190
  75 C :   -0.249353
  76 C :   -0.247484
  77 C :   -0.239704
  78 C :   -0.236389
  79 C :   -0.242064
  80 H :    0.127412
  81 H :    0.118152
  82 H :    0.122249
  83 H :    0.112922
  84 H :    0.124900
  85 H :    0.122187
  86 H :    0.114446
  87 H :    0.118182
  88 H :    0.128753
  89 H :    0.131000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.792725  s :     2.792725
      pz      :     1.016086  p :     3.024044
      px      :     1.012768
      py      :     0.995190
      dz2     :     0.052808  d :     0.377769
      dxz     :     0.078418
      dyz     :     0.090095
      dx2y2   :     0.053685
      dxy     :     0.102764
      f0      :     0.006534  f :     0.037449
      f+1     :     0.003835
      f-1     :     0.004569
      f+2     :     0.005135
      f-2     :     0.005409
      f+3     :     0.006051
      f-3     :     0.005917
  1 C s       :     2.784085  s :     2.784085
      pz      :     1.014093  p :     3.022466
      px      :     1.001753
      py      :     1.006620
      dz2     :     0.102465  d :     0.390839
      dxz     :     0.028941
      dyz     :     0.072429
      dx2y2   :     0.108569
      dxy     :     0.078435
      f0      :     0.003958  f :     0.040565
      f+1     :     0.004610
      f-1     :     0.005615
      f+2     :     0.005987
      f-2     :     0.007577
      f+3     :     0.007247
      f-3     :     0.005571
  2 C s       :     2.755242  s :     2.755242
      pz      :     1.019868  p :     3.015197
      px      :     1.002007
      py      :     0.993321
      dz2     :     0.093144  d :     0.441468
      dxz     :     0.090519
      dyz     :     0.092889
      dx2y2   :     0.054681
      dxy     :     0.110235
      f0      :     0.006986  f :     0.047758
      f+1     :     0.005393
      f-1     :     0.009015
      f+2     :     0.007879
      f-2     :     0.006575
      f+3     :     0.004173
      f-3     :     0.007737
  3 C s       :     2.750247  s :     2.750247
      pz      :     1.015926  p :     3.026611
      px      :     1.011459
      py      :     0.999226
      dz2     :     0.101726  d :     0.436250
      dxz     :     0.069765
      dyz     :     0.089942
      dx2y2   :     0.069280
      dxy     :     0.105538
      f0      :     0.006776  f :     0.047238
      f+1     :     0.006340
      f-1     :     0.007729
      f+2     :     0.007232
      f-2     :     0.005682
      f+3     :     0.004738
      f-3     :     0.008741
  4 C s       :     2.767498  s :     2.767498
      pz      :     1.001525  p :     3.025021
      px      :     1.015285
      py      :     1.008210
      dz2     :     0.087416  d :     0.404016
      dxz     :     0.040064
      dyz     :     0.092407
      dx2y2   :     0.106222
      dxy     :     0.077907
      f0      :     0.004646  f :     0.041923
      f+1     :     0.004115
      f-1     :     0.006017
      f+2     :     0.007464
      f-2     :     0.005543
      f+3     :     0.008842
      f-3     :     0.005295
  5 H s       :     0.824124  s :     0.824124
      pz      :     0.017674  p :     0.057138
      px      :     0.017439
      py      :     0.022025
  6 H s       :     0.822146  s :     0.822146
      pz      :     0.015876  p :     0.053582
      px      :     0.021838
      py      :     0.015868
  7 H s       :     0.823860  s :     0.823860
      pz      :     0.011033  p :     0.053612
      px      :     0.032130
      py      :     0.010449
  8 H s       :     0.814426  s :     0.814426
      pz      :     0.032541  p :     0.060531
      px      :     0.013536
      py      :     0.014454
  9 H s       :     0.818072  s :     0.818072
      pz      :     0.010506  p :     0.050638
      px      :     0.022554
      py      :     0.017579
 10 H s       :     0.815239  s :     0.815239
      pz      :     0.025773  p :     0.065501
      px      :     0.022159
      py      :     0.017570
 11 H s       :     0.821448  s :     0.821448
      pz      :     0.026952  p :     0.058394
      px      :     0.016815
      py      :     0.014627
 12 H s       :     0.814936  s :     0.814936
      pz      :     0.013717  p :     0.059740
      px      :     0.027692
      py      :     0.018331
 13 H s       :     0.817877  s :     0.817877
      pz      :     0.029477  p :     0.054060
      px      :     0.011209
      py      :     0.013374
 14 H s       :     0.819296  s :     0.819296
      pz      :     0.016280  p :     0.064712
      px      :     0.033721
      py      :     0.014712
 15 C s       :     2.772323  s :     2.772323
      pz      :     1.001050  p :     3.039922
      px      :     1.033105
      py      :     1.005767
      dz2     :     0.111085  d :     0.385595
      dxz     :     0.055100
      dyz     :     0.091454
      dx2y2   :     0.025070
      dxy     :     0.102887
      f0      :     0.005964  f :     0.039374
      f+1     :     0.008272
      f-1     :     0.006678
      f+2     :     0.007419
      f-2     :     0.004737
      f+3     :     0.001137
      f-3     :     0.005168
 16 C s       :     2.779626  s :     2.779626
      pz      :     1.009124  p :     3.035348
      px      :     1.035762
      py      :     0.990463
      dz2     :     0.069219  d :     0.369289
      dxz     :     0.078574
      dyz     :     0.085371
      dx2y2   :     0.085142
      dxy     :     0.050984
      f0      :     0.006473  f :     0.036856
      f+1     :     0.003616
      f-1     :     0.007136
      f+2     :     0.005530
      f-2     :     0.003909
      f+3     :     0.007071
      f-3     :     0.003121
 17 C s       :     2.786626  s :     2.786626
      pz      :     1.008575  p :     3.043441
      px      :     1.034370
      py      :     1.000495
      dz2     :     0.089302  d :     0.380160
      dxz     :     0.071090
      dyz     :     0.087614
      dx2y2   :     0.043725
      dxy     :     0.088429
      f0      :     0.006731  f :     0.037439
      f+1     :     0.005318
      f-1     :     0.008705
      f+2     :     0.003982
      f-2     :     0.004913
      f+3     :     0.003186
      f-3     :     0.004605
 18 C s       :     2.795611  s :     2.795611
      pz      :     1.010255  p :     3.033796
      px      :     1.032746
      py      :     0.990795
      dz2     :     0.087680  d :     0.371434
      dxz     :     0.069693
      dyz     :     0.094181
      dx2y2   :     0.039460
      dxy     :     0.080420
      f0      :     0.005913  f :     0.035627
      f+1     :     0.005659
      f-1     :     0.008514
      f+2     :     0.003763
      f-2     :     0.004941
      f+3     :     0.002166
      f-3     :     0.004672
 19 C s       :     2.782259  s :     2.782259
      pz      :     1.019706  p :     3.040419
      px      :     1.030916
      py      :     0.989797
      dz2     :     0.052025  d :     0.361443
      dxz     :     0.085299
      dyz     :     0.087267
      dx2y2   :     0.082379
      dxy     :     0.054474
      f0      :     0.008089  f :     0.037342
      f+1     :     0.001162
      f-1     :     0.007791
      f+2     :     0.005462
      f-2     :     0.005398
      f+3     :     0.006297
      f-3     :     0.003143
 20 H s       :     0.823596  s :     0.823596
      pz      :     0.011976  p :     0.060568
      px      :     0.026756
      py      :     0.021836
 21 H s       :     0.818921  s :     0.818921
      pz      :     0.015987  p :     0.066698
      px      :     0.029549
      py      :     0.021161
 22 H s       :     0.814634  s :     0.814634
      pz      :     0.014447  p :     0.060244
      px      :     0.032148
      py      :     0.013649
 23 H s       :     0.824033  s :     0.824033
      pz      :     0.027426  p :     0.065891
      px      :     0.023945
      py      :     0.014520
 24 H s       :     0.826749  s :     0.826749
      pz      :     0.014402  p :     0.061378
      px      :     0.025793
      py      :     0.021183
 25 H s       :     0.824555  s :     0.824555
      pz      :     0.015133  p :     0.057706
      px      :     0.026776
      py      :     0.015797
 26 H s       :     0.825299  s :     0.825299
      pz      :     0.015203  p :     0.060162
      px      :     0.026658
      py      :     0.018302
 27 H s       :     0.825379  s :     0.825379
      pz      :     0.012810  p :     0.054636
      px      :     0.024840
      py      :     0.016986
 28 H s       :     0.819282  s :     0.819282
      pz      :     0.018449  p :     0.063220
      px      :     0.029800
      py      :     0.014971
 29 H s       :     0.820977  s :     0.820977
      pz      :     0.019529  p :     0.066365
      px      :     0.031171
      py      :     0.015665
 30 C s       :     2.779549  s :     2.779549
      pz      :     1.014460  p :     3.027452
      px      :     1.005513
      py      :     1.007478
      dz2     :     0.087371  d :     0.400309
      dxz     :     0.087741
      dyz     :     0.084430
      dx2y2   :     0.062063
      dxy     :     0.078703
      f0      :     0.009270  f :     0.041630
      f+1     :     0.006201
      f-1     :     0.003641
      f+2     :     0.008012
      f-2     :     0.005992
      f+3     :     0.003701
      f-3     :     0.004813
 31 C s       :     2.776943  s :     2.776943
      pz      :     1.006555  p :     3.020602
      px      :     1.004455
      py      :     1.009592
      dz2     :     0.092192  d :     0.404332
      dxz     :     0.105087
      dyz     :     0.045823
      dx2y2   :     0.098184
      dxy     :     0.063046
      f0      :     0.005929  f :     0.041612
      f+1     :     0.006895
      f-1     :     0.006037
      f+2     :     0.003869
      f-2     :     0.007781
      f+3     :     0.006027
      f-3     :     0.005073
 32 C s       :     2.766863  s :     2.766863
      pz      :     1.007859  p :     3.026527
      px      :     1.008535
      py      :     1.010133
      dz2     :     0.079748  d :     0.408715
      dxz     :     0.091100
      dyz     :     0.100617
      dx2y2   :     0.062651
      dxy     :     0.074599
      f0      :     0.008111  f :     0.041663
      f+1     :     0.008272
      f-1     :     0.004763
      f+2     :     0.005706
      f-2     :     0.004919
      f+3     :     0.005495
      f-3     :     0.004397
 33 C s       :     2.777263  s :     2.777263
      pz      :     1.013589  p :     3.022665
      px      :     0.995320
      py      :     1.013756
      dz2     :     0.093341  d :     0.394221
      dxz     :     0.092551
      dyz     :     0.067811
      dx2y2   :     0.046509
      dxy     :     0.094009
      f0      :     0.006593  f :     0.040420
      f+1     :     0.009686
      f-1     :     0.006445
      f+2     :     0.004221
      f-2     :     0.004635
      f+3     :     0.005150
      f-3     :     0.003691
 34 C s       :     2.778908  s :     2.778908
      pz      :     1.003660  p :     3.032564
      px      :     1.003553
      py      :     1.025351
      dz2     :     0.111122  d :     0.391482
      dxz     :     0.076699
      dyz     :     0.032086
      dx2y2   :     0.090270
      dxy     :     0.081304
      f0      :     0.004048  f :     0.038581
      f+1     :     0.006332
      f-1     :     0.004050
      f+2     :     0.007757
      f-2     :     0.005366
      f+3     :     0.005886
      f-3     :     0.005140
 35 H s       :     0.817903  s :     0.817903
      pz      :     0.014094  p :     0.057752
      px      :     0.024739
      py      :     0.018920
 36 H s       :     0.822682  s :     0.822682
      pz      :     0.015082  p :     0.054791
      px      :     0.012280
      py      :     0.027429
 37 H s       :     0.822353  s :     0.822353
      pz      :     0.012087  p :     0.056857
      px      :     0.012342
      py      :     0.032427
 38 H s       :     0.821915  s :     0.821915
      pz      :     0.025297  p :     0.055426
      px      :     0.016795
      py      :     0.013334
 39 H s       :     0.818196  s :     0.818196
      pz      :     0.016827  p :     0.065295
      px      :     0.024730
      py      :     0.023737
 40 H s       :     0.819495  s :     0.819495
      pz      :     0.017670  p :     0.056429
      px      :     0.012123
      py      :     0.026636
 41 H s       :     0.822675  s :     0.822675
      pz      :     0.013831  p :     0.049750
      px      :     0.015146
      py      :     0.020773
 42 H s       :     0.821314  s :     0.821314
      pz      :     0.014643  p :     0.065219
      px      :     0.018412
      py      :     0.032164
 43 H s       :     0.826522  s :     0.826522
      pz      :     0.033063  p :     0.058152
      px      :     0.011862
      py      :     0.013228
 44 H s       :     0.816485  s :     0.816485
      pz      :     0.015179  p :     0.063680
      px      :     0.017003
      py      :     0.031498
 45 C s       :     2.766214  s :     2.766214
      pz      :     1.014865  p :     3.031876
      px      :     1.011580
      py      :     1.005431
      dz2     :     0.103504  d :     0.408444
      dxz     :     0.087447
      dyz     :     0.073465
      dx2y2   :     0.098635
      dxy     :     0.045393
      f0      :     0.007478  f :     0.043225
      f+1     :     0.005794
      f-1     :     0.008074
      f+2     :     0.006765
      f-2     :     0.006370
      f+3     :     0.006271
      f-3     :     0.002473
 46 C s       :     2.792526  s :     2.792526
      pz      :     1.004346  p :     3.012803
      px      :     1.001789
      py      :     1.006668
      dz2     :     0.072294  d :     0.391335
      dxz     :     0.079466
      dyz     :     0.097872
      dx2y2   :     0.077509
      dxy     :     0.064193
      f0      :     0.007803  f :     0.039891
      f+1     :     0.005158
      f-1     :     0.005754
      f+2     :     0.003544
      f-2     :     0.006862
      f+3     :     0.004184
      f-3     :     0.006586
 47 C s       :     2.776736  s :     2.776736
      pz      :     1.008370  p :     3.026027
      px      :     1.017908
      py      :     0.999749
      dz2     :     0.089738  d :     0.398058
      dxz     :     0.084973
      dyz     :     0.074444
      dx2y2   :     0.050581
      dxy     :     0.098321
      f0      :     0.006808  f :     0.041070
      f+1     :     0.004870
      f-1     :     0.008936
      f+2     :     0.006160
      f-2     :     0.003829
      f+3     :     0.004061
      f-3     :     0.006406
 48 C s       :     2.768037  s :     2.768037
      pz      :     1.008304  p :     3.019640
      px      :     1.002007
      py      :     1.009329
      dz2     :     0.093637  d :     0.414109
      dxz     :     0.059724
      dyz     :     0.111569
      dx2y2   :     0.087390
      dxy     :     0.061791
      f0      :     0.006964  f :     0.043951
      f+1     :     0.006247
      f-1     :     0.008074
      f+2     :     0.004014
      f-2     :     0.008757
      f+3     :     0.006731
      f-3     :     0.003165
 49 C s       :     2.757568  s :     2.757568
      pz      :     0.992448  p :     3.028064
      px      :     1.016895
      py      :     1.018721
      dz2     :     0.108576  d :     0.434199
      dxz     :     0.065586
      dyz     :     0.076951
      dx2y2   :     0.081120
      dxy     :     0.101966
      f0      :     0.004949  f :     0.045214
      f+1     :     0.006792
      f-1     :     0.007453
      f+2     :     0.008070
      f-2     :     0.004861
      f+3     :     0.004778
      f-3     :     0.008311
 50 H s       :     0.817701  s :     0.817701
      pz      :     0.014750  p :     0.057999
      px      :     0.030938
      py      :     0.012311
 51 H s       :     0.811429  s :     0.811429
      pz      :     0.012170  p :     0.057997
      px      :     0.015182
      py      :     0.030644
 52 H s       :     0.820977  s :     0.820977
      pz      :     0.021724  p :     0.055693
      px      :     0.018015
      py      :     0.015954
 53 H s       :     0.818809  s :     0.818809
      pz      :     0.010637  p :     0.049235
      px      :     0.026989
      py      :     0.011609
 54 H s       :     0.824219  s :     0.824219
      pz      :     0.024257  p :     0.059830
      px      :     0.021631
      py      :     0.013942
 55 H s       :     0.821812  s :     0.821812
      pz      :     0.012513  p :     0.058449
      px      :     0.023820
      py      :     0.022116
 56 H s       :     0.819406  s :     0.819406
      pz      :     0.011333  p :     0.054317
      px      :     0.031785
      py      :     0.011200
 57 H s       :     0.816498  s :     0.816498
      pz      :     0.018788  p :     0.057974
      px      :     0.016439
      py      :     0.022747
 58 H s       :     0.820307  s :     0.820307
      pz      :     0.014582  p :     0.058616
      px      :     0.026775
      py      :     0.017259
 59 H s       :     0.819399  s :     0.819399
      pz      :     0.029018  p :     0.057160
      px      :     0.015637
      py      :     0.012505
 60 C s       :     2.747527  s :     2.747527
      pz      :     1.013176  p :     3.035399
      px      :     1.019795
      py      :     1.002428
      dz2     :     0.114012  d :     0.419296
      dxz     :     0.062907
      dyz     :     0.099756
      dx2y2   :     0.028891
      dxy     :     0.113730
      f0      :     0.006965  f :     0.045565
      f+1     :     0.008829
      f-1     :     0.007900
      f+2     :     0.009101
      f-2     :     0.005844
      f+3     :     0.001246
      f-3     :     0.005680
 61 C s       :     2.772764  s :     2.772764
      pz      :     1.010156  p :     3.024640
      px      :     1.024388
      py      :     0.990096
      dz2     :     0.067323  d :     0.396225
      dxz     :     0.106834
      dyz     :     0.088371
      dx2y2   :     0.081857
      dxy     :     0.051840
      f0      :     0.009303  f :     0.040241
      f+1     :     0.002263
      f-1     :     0.007528
      f+2     :     0.006078
      f-2     :     0.006147
      f+3     :     0.005770
      f-3     :     0.003151
 62 C s       :     2.793591  s :     2.793591
      pz      :     1.011844  p :     3.015777
      px      :     1.017874
      py      :     0.986058
      dz2     :     0.089803  d :     0.380440
      dxz     :     0.051714
      dyz     :     0.118070
      dx2y2   :     0.075559
      dxy     :     0.045295
      f0      :     0.006559  f :     0.036786
      f+1     :     0.006041
      f-1     :     0.009007
      f+2     :     0.003063
      f-2     :     0.004617
      f+3     :     0.004399
      f-3     :     0.003100
 63 C s       :     2.760162  s :     2.760162
      pz      :     1.004127  p :     3.036193
      px      :     1.009416
      py      :     1.022649
      dz2     :     0.095270  d :     0.415610
      dxz     :     0.075169
      dyz     :     0.096153
      dx2y2   :     0.066781
      dxy     :     0.082236
      f0      :     0.007805  f :     0.045698
      f+1     :     0.005399
      f-1     :     0.009722
      f+2     :     0.006556
      f-2     :     0.004890
      f+3     :     0.005859
      f-3     :     0.005466
 64 C s       :     2.767695  s :     2.767695
      pz      :     0.994195  p :     3.010585
      px      :     1.006689
      py      :     1.009701
      dz2     :     0.073151  d :     0.423290
      dxz     :     0.082441
      dyz     :     0.102451
      dx2y2   :     0.091992
      dxy     :     0.073255
      f0      :     0.007474  f :     0.044874
      f+1     :     0.003383
      f-1     :     0.008851
      f+2     :     0.006557
      f-2     :     0.005030
      f+3     :     0.009585
      f-3     :     0.003994
 65 H s       :     0.820186  s :     0.820186
      pz      :     0.017178  p :     0.071560
      px      :     0.031196
      py      :     0.023186
 66 H s       :     0.817661  s :     0.817661
      pz      :     0.012134  p :     0.056577
      px      :     0.025836
      py      :     0.018607
 67 H s       :     0.820015  s :     0.820015
      pz      :     0.018246  p :     0.060619
      px      :     0.029018
      py      :     0.013355
 68 H s       :     0.823387  s :     0.823387
      pz      :     0.020875  p :     0.058427
      px      :     0.024318
      py      :     0.013234
 69 H s       :     0.825772  s :     0.825772
      pz      :     0.021821  p :     0.060436
      px      :     0.016028
      py      :     0.022586
 70 H s       :     0.821214  s :     0.821214
      pz      :     0.010184  p :     0.050920
      px      :     0.029875
      py      :     0.010861
 71 H s       :     0.814518  s :     0.814518
      pz      :     0.012050  p :     0.057573
      px      :     0.030895
      py      :     0.014627
 72 H s       :     0.815662  s :     0.815662
      pz      :     0.020516  p :     0.062955
      px      :     0.024891
      py      :     0.017549
 73 H s       :     0.816690  s :     0.816690
      pz      :     0.013761  p :     0.055891
      px      :     0.029203
      py      :     0.012927
 74 H s       :     0.823419  s :     0.823419
      pz      :     0.022729  p :     0.055392
      px      :     0.021012
      py      :     0.011650
 75 C s       :     2.774929  s :     2.774929
      pz      :     1.011071  p :     3.016709
      px      :     1.010359
      py      :     0.995279
      dz2     :     0.099362  d :     0.415654
      dxz     :     0.086616
      dyz     :     0.052584
      dx2y2   :     0.111487
      dxy     :     0.065605
      f0      :     0.003084  f :     0.042061
      f+1     :     0.007777
      f-1     :     0.005255
      f+2     :     0.006261
      f-2     :     0.007567
      f+3     :     0.004372
      f-3     :     0.007745
 76 C s       :     2.762831  s :     2.762831
      pz      :     1.014586  p :     3.026230
      px      :     0.990605
      py      :     1.021039
      dz2     :     0.057819  d :     0.415565
      dxz     :     0.105411
      dyz     :     0.087280
      dx2y2   :     0.097527
      dxy     :     0.067529
      f0      :     0.006524  f :     0.042858
      f+1     :     0.005813
      f-1     :     0.005568
      f+2     :     0.006056
      f-2     :     0.005752
      f+3     :     0.007566
      f-3     :     0.005579
 77 C s       :     2.772762  s :     2.772762
      pz      :     1.022686  p :     3.032007
      px      :     0.990014
      py      :     1.019307
      dz2     :     0.083617  d :     0.393741
      dxz     :     0.074408
      dyz     :     0.058619
      dx2y2   :     0.077191
      dxy     :     0.099906
      f0      :     0.003511  f :     0.041194
      f+1     :     0.005323
      f-1     :     0.007075
      f+2     :     0.006943
      f-2     :     0.005393
      f+3     :     0.007309
      f-3     :     0.005640
 78 C s       :     2.779488  s :     2.779488
      pz      :     1.016046  p :     3.031514
      px      :     0.998585
      py      :     1.016883
      dz2     :     0.094569  d :     0.387275
      dxz     :     0.074931
      dyz     :     0.038181
      dx2y2   :     0.106799
      dxy     :     0.072795
      f0      :     0.004690  f :     0.038112
      f+1     :     0.004884
      f-1     :     0.004251
      f+2     :     0.006693
      f-2     :     0.004288
      f+3     :     0.005407
      f-3     :     0.007897
 79 C s       :     2.777082  s :     2.777082
      pz      :     1.006690  p :     3.023174
      px      :     1.007581
      py      :     1.008902
      dz2     :     0.053701  d :     0.400025
      dxz     :     0.103970
      dyz     :     0.096970
      dx2y2   :     0.069229
      dxy     :     0.076155
      f0      :     0.005439  f :     0.041783
      f+1     :     0.006588
      f-1     :     0.006109
      f+2     :     0.006139
      f-2     :     0.005692
      f+3     :     0.005950
      f-3     :     0.005865
 80 H s       :     0.821517  s :     0.821517
      pz      :     0.009992  p :     0.051071
      px      :     0.010342
      py      :     0.030738
 81 H s       :     0.821973  s :     0.821973
      pz      :     0.030976  p :     0.059875
      px      :     0.012657
      py      :     0.016242
 82 H s       :     0.822598  s :     0.822598
      pz      :     0.020008  p :     0.055153
      px      :     0.023302
      py      :     0.011843
 83 H s       :     0.819569  s :     0.819569
      pz      :     0.021460  p :     0.067509
      px      :     0.016981
      py      :     0.029068
 84 H s       :     0.817746  s :     0.817746
      pz      :     0.013506  p :     0.057354
      px      :     0.019300
      py      :     0.024547
 85 H s       :     0.817214  s :     0.817214
      pz      :     0.028953  p :     0.060599
      px      :     0.014785
      py      :     0.016861
 86 H s       :     0.824845  s :     0.824845
      pz      :     0.014166  p :     0.060710
      px      :     0.013268
      py      :     0.033276
 87 H s       :     0.823438  s :     0.823438
      pz      :     0.032014  p :     0.058380
      px      :     0.013531
      py      :     0.012835
 88 H s       :     0.816632  s :     0.816632
      pz      :     0.019858  p :     0.054614
      px      :     0.021886
      py      :     0.012871
 89 H s       :     0.812728  s :     0.812728
      pz      :     0.021011  p :     0.056271
      px      :     0.013228
      py      :     0.022033


                      *****************************
                      * 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      6.1797     6.0000    -0.1797     3.8928     3.8928     0.0000
  1 C      6.1823     6.0000    -0.1823     3.9038     3.9038    -0.0000
  2 C      6.1145     6.0000    -0.1145     3.8851     3.8851    -0.0000
  3 C      6.1654     6.0000    -0.1654     3.9133     3.9133    -0.0000
  4 C      6.1262     6.0000    -0.1262     3.8912     3.8912     0.0000
  5 H      0.9050     1.0000     0.0950     0.9755     0.9755    -0.0000
  6 H      0.9278     1.0000     0.0722     0.9784     0.9784     0.0000
  7 H      0.9136     1.0000     0.0864     0.9738     0.9738    -0.0000
  8 H      0.9207     1.0000     0.0793     0.9784     0.9784    -0.0000
  9 H      0.9239     1.0000     0.0761     0.9758     0.9758    -0.0000
 10 H      0.9294     1.0000     0.0706     0.9800     0.9800    -0.0000
 11 H      0.9253     1.0000     0.0747     0.9766     0.9766    -0.0000
 12 H      0.9312     1.0000     0.0688     0.9803     0.9803    -0.0000
 13 H      0.9367     1.0000     0.0633     0.9884     0.9884     0.0000
 14 H      0.9202     1.0000     0.0798     0.9811     0.9811     0.0000
 15 C      6.1880     6.0000    -0.1880     3.9191     3.9191    -0.0000
 16 C      6.0184     6.0000    -0.0184     3.8584     3.8584    -0.0000
 17 C      6.2542     6.0000    -0.2542     3.8949     3.8949     0.0000
 18 C      6.1924     6.0000    -0.1924     3.8997     3.8997    -0.0000
 19 C      6.1442     6.0000    -0.1442     3.9138     3.9138    -0.0000
 20 H      0.9418     1.0000     0.0582     0.9900     0.9900    -0.0000
 21 H      0.9246     1.0000     0.0754     0.9759     0.9759    -0.0000
 22 H      0.9549     1.0000     0.0451     1.0123     1.0123     0.0000
 23 H      0.9119     1.0000     0.0881     0.9892     0.9892     0.0000
 24 H      0.9036     1.0000     0.0964     0.9579     0.9579     0.0000
 25 H      0.9169     1.0000     0.0831     0.9708     0.9708     0.0000
 26 H      0.9133     1.0000     0.0867     0.9747     0.9747    -0.0000
 27 H      0.9118     1.0000     0.0882     0.9715     0.9715     0.0000
 28 H      0.9138     1.0000     0.0862     0.9761     0.9761     0.0000
 29 H      0.9134     1.0000     0.0866     0.9827     0.9827     0.0000
 30 C      6.1760     6.0000    -0.1760     3.8761     3.8761    -0.0000
 31 C      6.1652     6.0000    -0.1652     3.8857     3.8857    -0.0000
 32 C      6.1622     6.0000    -0.1622     3.9178     3.9178    -0.0000
 33 C      6.1109     6.0000    -0.1109     3.8855     3.8855    -0.0000
 34 C      6.1965     6.0000    -0.1965     3.8963     3.8963    -0.0000
 35 H      0.9192     1.0000     0.0808     0.9770     0.9770    -0.0000
 36 H      0.9161     1.0000     0.0839     0.9751     0.9751    -0.0000
 37 H      0.9199     1.0000     0.0801     0.9755     0.9755    -0.0000
 38 H      0.9160     1.0000     0.0840     0.9748     0.9748     0.0000
 39 H      0.9197     1.0000     0.0803     0.9807     0.9807    -0.0000
 40 H      0.9214     1.0000     0.0786     0.9759     0.9759    -0.0000
 41 H      0.9226     1.0000     0.0774     0.9766     0.9766    -0.0000
 42 H      0.9161     1.0000     0.0839     0.9826     0.9826    -0.0000
 43 H      0.9077     1.0000     0.0923     0.9753     0.9753    -0.0000
 44 H      0.9289     1.0000     0.0711     0.9787     0.9787    -0.0000
 45 C      6.1545     6.0000    -0.1545     3.8873     3.8873    -0.0000
 46 C      6.1602     6.0000    -0.1602     3.8932     3.8932    -0.0000
 47 C      6.1809     6.0000    -0.1809     3.9155     3.9155    -0.0000
 48 C      6.0935     6.0000    -0.0935     3.8572     3.8572    -0.0000
 49 C      6.2142     6.0000    -0.2142     3.8799     3.8799    -0.0000
 50 H      0.9189     1.0000     0.0811     0.9789     0.9789    -0.0000
 51 H      0.9166     1.0000     0.0834     0.9840     0.9840    -0.0000
 52 H      0.9131     1.0000     0.0869     0.9757     0.9757    -0.0000
 53 H      0.9176     1.0000     0.0824     0.9760     0.9760    -0.0000
 54 H      0.9135     1.0000     0.0865     0.9771     0.9771     0.0000
 55 H      0.9256     1.0000     0.0744     0.9756     0.9756    -0.0000
 56 H      0.9204     1.0000     0.0796     0.9777     0.9777     0.0000
 57 H      0.9238     1.0000     0.0762     0.9780     0.9780    -0.0000
 58 H      0.9193     1.0000     0.0807     0.9723     0.9723     0.0000
 59 H      0.9279     1.0000     0.0721     0.9764     0.9764    -0.0000
 60 C      6.1056     6.0000    -0.1056     3.8710     3.8710    -0.0000
 61 C      6.1788     6.0000    -0.1788     3.8922     3.8922    -0.0000
 62 C      6.2142     6.0000    -0.2142     3.9091     3.9091     0.0000
 63 C      6.1031     6.0000    -0.1031     3.8801     3.8801     0.0000
 64 C      6.1920     6.0000    -0.1920     3.8984     3.8984     0.0000
 65 H      0.9376     1.0000     0.0624     0.9970     0.9970    -0.0000
 66 H      0.9217     1.0000     0.0783     0.9763     0.9763    -0.0000
 67 H      0.9155     1.0000     0.0845     0.9737     0.9737    -0.0000
 68 H      0.9183     1.0000     0.0817     0.9782     0.9782    -0.0000
 69 H      0.8964     1.0000     0.1036     0.9738     0.9738     0.0000
 70 H      0.9180     1.0000     0.0820     0.9689     0.9689    -0.0000
 71 H      0.9153     1.0000     0.0847     0.9731     0.9731    -0.0000
 72 H      0.9329     1.0000     0.0671     0.9880     0.9880    -0.0000
 73 H      0.9227     1.0000     0.0773     0.9725     0.9725     0.0000
 74 H      0.9244     1.0000     0.0756     0.9729     0.9729     0.0000
 75 C      6.1633     6.0000    -0.1633     3.8993     3.8993     0.0000
 76 C      6.1646     6.0000    -0.1646     3.9053     3.9053     0.0000
 77 C      6.1619     6.0000    -0.1619     3.8670     3.8670     0.0000
 78 C      6.2065     6.0000    -0.2065     3.8862     3.8862    -0.0000
 79 C      6.1223     6.0000    -0.1223     3.9116     3.9116     0.0000
 80 H      0.9255     1.0000     0.0745     0.9761     0.9761     0.0000
 81 H      0.9195     1.0000     0.0805     0.9758     0.9758     0.0000
 82 H      0.9171     1.0000     0.0829     0.9758     0.9758     0.0000
 83 H      0.9233     1.0000     0.0767     0.9752     0.9752    -0.0000
 84 H      0.9089     1.0000     0.0911     0.9794     0.9794     0.0000
 85 H      0.9249     1.0000     0.0751     0.9797     0.9797     0.0000
 86 H      0.9143     1.0000     0.0857     0.9765     0.9765    -0.0000
 87 H      0.9202     1.0000     0.0798     0.9721     0.9721    -0.0000
 88 H      0.9074     1.0000     0.0926     0.9781     0.9781    -0.0000
 89 H      0.9205     1.0000     0.0795     0.9774     0.9774    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9712 B(  0-C ,  4-C ) :   0.9664 B(  0-C ,  5-H ) :   0.9851 
B(  0-C ,  6-H ) :   0.9960 B(  1-C ,  2-C ) :   0.9676 B(  1-C ,  7-H ) :   0.9864 
B(  1-C ,  8-H ) :   0.9972 B(  2-C ,  3-C ) :   0.9723 B(  2-C ,  9-H ) :   0.9820 
B(  2-C , 10-H ) :   1.0055 B(  3-C ,  4-C ) :   0.9737 B(  3-C , 11-H ) :   0.9904 
B(  3-C , 12-H ) :   0.9981 B(  4-C , 13-H ) :   0.9918 B(  4-C , 14-H ) :   0.9933 
B( 15-C , 16-C ) :   0.9503 B( 15-C , 19-C ) :   0.9785 B( 15-C , 20-H ) :   0.9880 
B( 15-C , 21-H ) :   1.0042 B( 16-C , 17-C ) :   0.9623 B( 16-C , 22-H ) :   1.0046 
B( 16-C , 23-H ) :   0.9940 B( 17-C , 18-C ) :   0.9691 B( 17-C , 24-H ) :   0.9870 
B( 17-C , 25-H ) :   0.9966 B( 18-C , 19-C ) :   0.9754 B( 18-C , 26-H ) :   0.9992 
B( 18-C , 27-H ) :   0.9901 B( 19-C , 28-H ) :   0.9964 B( 19-C , 29-H ) :   0.9952 
B( 30-C , 31-C ) :   0.9632 B( 30-C , 34-C ) :   0.9706 B( 30-C , 35-H ) :   0.9953 
B( 30-C , 36-H ) :   0.9845 B( 31-C , 32-C ) :   0.9737 B( 31-C , 37-H ) :   0.9977 
B( 31-C , 38-H ) :   0.9910 B( 32-C , 33-C ) :   0.9814 B( 32-C , 39-H ) :   0.9943 
B( 32-C , 40-H ) :   0.9888 B( 33-C , 34-C ) :   0.9611 B( 33-C , 41-H ) :   0.9869 
B( 33-C , 42-H ) :   0.9918 B( 34-C , 43-H ) :   0.9844 B( 34-C , 44-H ) :   1.0027 
B( 45-C , 46-C ) :   0.9785 B( 45-C , 49-C ) :   0.9646 B( 45-C , 50-H ) :   0.9870 
B( 45-C , 51-H ) :   0.9937 B( 46-C , 47-C ) :   0.9703 B( 46-C , 52-H ) :   0.9881 
B( 46-C , 53-H ) :   0.9953 B( 47-C , 48-C ) :   0.9778 B( 47-C , 54-H ) :   0.9894 
B( 47-C , 55-H ) :   0.9977 B( 48-C , 49-C ) :   0.9502 B( 48-C , 56-H ) :   0.9883 
B( 48-C , 57-H ) :   0.9967 B( 49-C , 58-H ) :   0.9924 B( 49-C , 59-H ) :   0.9985 
B( 60-C , 61-C ) :   0.9584 B( 60-C , 64-C ) :   0.9495 B( 60-C , 65-H ) :   0.9997 
B( 60-C , 66-H ) :   0.9982 B( 61-C , 62-C ) :   0.9708 B( 61-C , 67-H ) :   0.9918 
B( 61-C , 68-H ) :   0.9902 B( 62-C , 63-C ) :   0.9746 B( 62-C , 69-H ) :   0.9847 
B( 62-C , 70-H ) :   0.9976 B( 63-C , 64-C ) :   0.9674 B( 63-C , 71-H ) :   0.9828 
B( 63-C , 72-H ) :   0.9951 B( 64-C , 73-H ) :   0.9981 B( 64-C , 74-H ) :   0.9961 
B( 75-C , 76-C ) :   0.9681 B( 75-C , 79-C ) :   0.9843 B( 75-C , 80-H ) :   0.9941 
B( 75-C , 81-H ) :   0.9880 B( 76-C , 77-C ) :   0.9689 B( 76-C , 82-H ) :   0.9879 
B( 76-C , 83-H ) :   1.0079 B( 77-C , 78-C ) :   0.9571 B( 77-C , 84-H ) :   0.9833 
B( 77-C , 85-H ) :   1.0020 B( 78-C , 79-C ) :   0.9661 B( 78-C , 86-H ) :   0.9903 
B( 78-C , 87-H ) :   0.9992 B( 79-C , 88-H ) :   0.9830 B( 79-C , 89-H ) :   0.9969 


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

Total SCF time: 0 days 0 hours 3 min 50 sec 

Total time                  ....     230.132 sec
Sum of individual times     ....     226.182 sec  ( 98.3%)

Fock matrix formation       ....     212.439 sec  ( 92.3%)
  Split-RI-J                ....      19.855 sec  (  9.3% of F)
  Chain of spheres X        ....     191.677 sec  ( 90.2% of F)
Diagonalization             ....       2.088 sec  (  0.9%)
Density matrix formation    ....       0.329 sec  (  0.1%)
Population analysis         ....       0.519 sec  (  0.2%)
Initial guess               ....       1.980 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.684 sec  (  0.7%)
SOSCF solution              ....       1.960 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 287.8 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.158 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.004 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 (    1.648 sec)
  Aux angular momentum 1               ... done (    2.591 sec)
  Aux angular momentum 2               ... done (    2.708 sec)
  Aux angular momentum 3               ... done (    1.792 sec)
  Aux angular momentum 4               ... done (    0.743 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.815 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.769 sec

IA-Transformation
Memory available                       ... 4225 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     7.732 sec
RI-Integral transformation completed in    17.555 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 =  1251.345 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.063285214 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                  ...    24140
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4109.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6343e-01 (   8.9 sec)
     CP-SCF ITERATION   1:   3.4749e-02 (   9.0 sec)
     CP-SCF ITERATION   2:   7.7378e-03 (   9.0 sec)
     CP-SCF ITERATION   3:   1.4675e-03 (   9.1 sec)
     CP-SCF ITERATION   4:   4.2715e-04 (   9.1 sec)
     CP-SCF ITERATION   5:   8.6905e-05 (   9.1 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                  ...   404225
Total number of batches                      ...     6360
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4491
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 :   -0.187256
   1 C :   -0.189693
   2 C :   -0.122921
   3 C :   -0.173133
   4 C :   -0.133395
   5 H :    0.098712
   6 H :    0.076058
   7 H :    0.090128
   8 H :    0.083047
   9 H :    0.079942
  10 H :    0.074570
  11 H :    0.078524
  12 H :    0.072959
  13 H :    0.066864
  14 H :    0.083704
  15 C :   -0.195407
  16 C :   -0.027674
  17 C :   -0.261844
  18 C :   -0.201102
  19 C :   -0.151450
  20 H :    0.061554
  21 H :    0.079640
  22 H :    0.049901
  23 H :    0.091838
  24 H :    0.100440
  25 H :    0.087146
  26 H :    0.090664
  27 H :    0.092113
  28 H :    0.090374
  29 H :    0.090092
  30 C :   -0.183589
  31 C :   -0.173358
  32 C :   -0.169618
  33 C :   -0.119041
  34 C :   -0.204201
  35 H :    0.084760
  36 H :    0.087751
  37 H :    0.083888
  38 H :    0.087881
  39 H :    0.084192
  40 H :    0.082454
  41 H :    0.081184
  42 H :    0.087929
  43 H :    0.096299
  44 H :    0.074930
  45 C :   -0.161078
  46 C :   -0.168448
  47 C :   -0.188537
  48 C :   -0.101643
  49 C :   -0.222165
  50 H :    0.084993
  51 H :    0.087474
  52 H :    0.090685
  53 H :    0.086234
  54 H :    0.090256
  55 H :    0.078199
  56 H :    0.083419
  57 H :    0.080229
  58 H :    0.084525
  59 H :    0.076031
  60 C :   -0.112891
  61 C :   -0.186607
  62 C :   -0.222016
  63 C :   -0.110953
  64 C :   -0.201020
  65 H :    0.066187
  66 H :    0.082570
  67 H :    0.088444
  68 H :    0.085629
  69 H :    0.107520
  70 H :    0.085813
  71 H :    0.088660
  72 H :    0.071284
  73 H :    0.081663
  74 H :    0.079466
  75 C :   -0.171267
  76 C :   -0.172348
  77 C :   -0.168942
  78 C :   -0.214935
  79 C :   -0.129592
  80 H :    0.078467
  81 H :    0.084261
  82 H :    0.086761
  83 H :    0.080614
  84 H :    0.094652
  85 H :    0.079242
  86 H :    0.089480
  87 H :    0.083960
  88 H :    0.096518
  89 H :    0.083347
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.235957
   1 C :   -0.241684
   2 C :   -0.262467
   3 C :   -0.263153
   4 C :   -0.241723
   5 H :    0.120636
   6 H :    0.125970
   7 H :    0.124323
   8 H :    0.126677
   9 H :    0.132932
  10 H :    0.120778
  11 H :    0.121710
  12 H :    0.126876
  13 H :    0.129703
  14 H :    0.117679
  15 C :   -0.240492
  16 C :   -0.224527
  17 C :   -0.251393
  18 C :   -0.240452
  19 C :   -0.224948
  20 H :    0.117638
  21 H :    0.116018
  22 H :    0.126855
  23 H :    0.111924
  24 H :    0.113672
  25 H :    0.119480
  26 H :    0.116347
  27 H :    0.121848
  28 H :    0.119301
  29 H :    0.114397
  30 C :   -0.252449
  31 C :   -0.247094
  32 C :   -0.246914
  33 C :   -0.238065
  34 C :   -0.245159
  35 H :    0.126009
  36 H :    0.124307
  37 H :    0.122487
  38 H :    0.124407
  39 H :    0.118207
  40 H :    0.125751
  41 H :    0.129315
  42 H :    0.115297
  43 H :    0.117202
  44 H :    0.121392
  45 C :   -0.252810
  46 C :   -0.240551
  47 C :   -0.245328
  48 C :   -0.248964
  49 C :   -0.268100
  50 H :    0.125982
  51 H :    0.132276
  52 H :    0.125137
  53 H :    0.133708
  54 H :    0.117748
  55 H :    0.121382
  56 H :    0.127968
  57 H :    0.127156
  58 H :    0.122684
  59 H :    0.124998
  60 C :   -0.250361
  61 C :   -0.237459
  62 C :   -0.230825
  63 C :   -0.260301
  64 C :   -0.250176
  65 H :    0.109908
  66 H :    0.127356
  67 H :    0.121059
  68 H :    0.119951
  69 H :    0.115738
  70 H :    0.129535
  71 H :    0.129563
  72 H :    0.122953
  73 H :    0.128997
  74 H :    0.122807
  75 C :   -0.252800
  76 C :   -0.250531
  77 C :   -0.243184
  78 C :   -0.240142
  79 C :   -0.245315
  80 H :    0.129119
  81 H :    0.119852
  82 H :    0.123988
  83 H :    0.114505
  84 H :    0.126693
  85 H :    0.123832
  86 H :    0.116190
  87 H :    0.119882
  88 H :    0.130581
  89 H :    0.132636

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.791011  s :     2.791011
      pz      :     1.007304  p :     2.998226
      px      :     1.004283
      py      :     0.986639
      dz2     :     0.057822  d :     0.403578
      dxz     :     0.083713
      dyz     :     0.095308
      dx2y2   :     0.058854
      dxy     :     0.107882
      f0      :     0.007237  f :     0.043142
      f+1     :     0.004556
      f-1     :     0.005292
      f+2     :     0.005883
      f-2     :     0.006700
      f+3     :     0.006811
      f-3     :     0.006664
  1 C s       :     2.782371  s :     2.782371
      pz      :     1.006075  p :     2.996678
      px      :     0.994105
      py      :     0.996497
      dz2     :     0.107145  d :     0.416319
      dxz     :     0.035009
      dyz     :     0.077688
      dx2y2   :     0.112922
      dxy     :     0.083554
      f0      :     0.004884  f :     0.046316
      f+1     :     0.005365
      f-1     :     0.006384
      f+2     :     0.006714
      f-2     :     0.008348
      f+3     :     0.008246
      f-3     :     0.006375
  2 C s       :     2.753415  s :     2.753415
      pz      :     1.010851  p :     2.989426
      px      :     0.994015
      py      :     0.984559
      dz2     :     0.097782  d :     0.465896
      dxz     :     0.095829
      dyz     :     0.097373
      dx2y2   :     0.060205
      dxy     :     0.114707
      f0      :     0.007784  f :     0.053731
      f+1     :     0.006478
      f-1     :     0.009735
      f+2     :     0.008687
      f-2     :     0.007495
      f+3     :     0.005026
      f-3     :     0.008525
  3 C s       :     2.748438  s :     2.748438
      pz      :     1.007146  p :     3.000340
      px      :     1.003367
      py      :     0.989828
      dz2     :     0.106621  d :     0.461124
      dxz     :     0.075462
      dyz     :     0.094330
      dx2y2   :     0.074790
      dxy     :     0.109921
      f0      :     0.007574  f :     0.053250
      f+1     :     0.007411
      f-1     :     0.008593
      f+2     :     0.008008
      f-2     :     0.006455
      f+3     :     0.005573
      f-3     :     0.009636
  4 C s       :     2.765744  s :     2.765744
      pz      :     0.993397  p :     2.998802
      px      :     1.007106
      py      :     0.998298
      dz2     :     0.092499  d :     0.429406
      dxz     :     0.046099
      dyz     :     0.097007
      dx2y2   :     0.111058
      dxy     :     0.082743
      f0      :     0.005488  f :     0.047771
      f+1     :     0.004876
      f-1     :     0.006952
      f+2     :     0.008209
      f-2     :     0.006322
      f+3     :     0.009713
      f-3     :     0.006211
  5 H s       :     0.816758  s :     0.816758
      pz      :     0.019391  p :     0.062607
      px      :     0.019111
      py      :     0.024105
  6 H s       :     0.814744  s :     0.814744
      pz      :     0.017592  p :     0.059286
      px      :     0.023973
      py      :     0.017722
  7 H s       :     0.816558  s :     0.816558
      pz      :     0.012374  p :     0.059120
      px      :     0.034924
      py      :     0.011822
  8 H s       :     0.807157  s :     0.807157
      pz      :     0.035385  p :     0.066166
      px      :     0.014961
      py      :     0.015820
  9 H s       :     0.810863  s :     0.810863
      pz      :     0.011893  p :     0.056204
      px      :     0.024773
      py      :     0.019538
 10 H s       :     0.807972  s :     0.807972
      pz      :     0.028019  p :     0.071250
      px      :     0.024052
      py      :     0.019180
 11 H s       :     0.814204  s :     0.814204
      pz      :     0.029452  p :     0.064086
      px      :     0.018422
      py      :     0.016212
 12 H s       :     0.807658  s :     0.807658
      pz      :     0.015107  p :     0.065466
      px      :     0.030176
      py      :     0.020184
 13 H s       :     0.810604  s :     0.810604
      pz      :     0.032152  p :     0.059692
      px      :     0.012573
      py      :     0.014968
 14 H s       :     0.811950  s :     0.811950
      pz      :     0.017715  p :     0.070371
      px      :     0.036540
      py      :     0.016116
 15 C s       :     2.770612  s :     2.770612
      pz      :     0.990799  p :     3.012776
      px      :     1.025301
      py      :     0.996676
      dz2     :     0.115526  d :     0.411961
      dxz     :     0.060196
      dyz     :     0.097146
      dx2y2   :     0.031225
      dxy     :     0.107868
      f0      :     0.006736  f :     0.045143
      f+1     :     0.008947
      f-1     :     0.007914
      f+2     :     0.008152
      f-2     :     0.005516
      f+3     :     0.001872
      f-3     :     0.006005
 16 C s       :     2.777949  s :     2.777949
      pz      :     0.999987  p :     3.008434
      px      :     1.027926
      py      :     0.980522
      dz2     :     0.074561  d :     0.395592
      dxz     :     0.083757
      dyz     :     0.090542
      dx2y2   :     0.090612
      dxy     :     0.056120
      f0      :     0.007194  f :     0.042551
      f+1     :     0.004428
      f-1     :     0.008049
      f+2     :     0.006536
      f-2     :     0.004614
      f+3     :     0.007778
      f-3     :     0.003953
 17 C s       :     2.784937  s :     2.784937
      pz      :     0.998791  p :     3.016745
      px      :     1.026892
      py      :     0.991062
      dz2     :     0.094956  d :     0.406527
      dxz     :     0.076009
      dyz     :     0.092171
      dx2y2   :     0.049995
      dxy     :     0.093396
      f0      :     0.007873  f :     0.043184
      f+1     :     0.006043
      f-1     :     0.009463
      f+2     :     0.004700
      f-2     :     0.005617
      f+3     :     0.003932
      f-3     :     0.005555
 18 C s       :     2.793918  s :     2.793918
      pz      :     1.000333  p :     3.007565
      px      :     1.025408
      py      :     0.981824
      dz2     :     0.093245  d :     0.397671
      dxz     :     0.074609
      dyz     :     0.098574
      dx2y2   :     0.045670
      dxy     :     0.085573
      f0      :     0.007083  f :     0.041298
      f+1     :     0.006368
      f-1     :     0.009243
      f+2     :     0.004485
      f-2     :     0.005653
      f+3     :     0.002879
      f-3     :     0.005585
 19 C s       :     2.780601  s :     2.780601
      pz      :     1.010345  p :     3.013598
      px      :     1.023299
      py      :     0.979954
      dz2     :     0.057513  d :     0.387765
      dxz     :     0.090169
      dyz     :     0.092692
      dx2y2   :     0.087778
      dxy     :     0.059612
      f0      :     0.008791  f :     0.042984
      f+1     :     0.001856
      f-1     :     0.008659
      f+2     :     0.006548
      f-2     :     0.006116
      f+3     :     0.006996
      f-3     :     0.004018
 20 H s       :     0.815995  s :     0.815995
      pz      :     0.013430  p :     0.066368
      px      :     0.029028
      py      :     0.023909
 21 H s       :     0.811406  s :     0.811406
      pz      :     0.017427  p :     0.072576
      px      :     0.031998
      py      :     0.023151
 22 H s       :     0.807145  s :     0.807145
      pz      :     0.016028  p :     0.065999
      px      :     0.034878
      py      :     0.015094
 23 H s       :     0.816572  s :     0.816572
      pz      :     0.029703  p :     0.071504
      px      :     0.025864
      py      :     0.015937
 24 H s       :     0.819240  s :     0.819240
      pz      :     0.015969  p :     0.067088
      px      :     0.027932
      py      :     0.023187
 25 H s       :     0.817008  s :     0.817008
      pz      :     0.016831  p :     0.063511
      px      :     0.029144
      py      :     0.017536
 26 H s       :     0.817755  s :     0.817755
      pz      :     0.016818  p :     0.065898
      px      :     0.028926
      py      :     0.020154
 27 H s       :     0.817858  s :     0.817858
      pz      :     0.014365  p :     0.060293
      px      :     0.027073
      py      :     0.018855
 28 H s       :     0.811866  s :     0.811866
      pz      :     0.020179  p :     0.068832
      px      :     0.032200
      py      :     0.016453
 29 H s       :     0.813622  s :     0.813622
      pz      :     0.021266  p :     0.071981
      px      :     0.033577
      py      :     0.017137
 30 C s       :     2.777823  s :     2.777823
      pz      :     1.004831  p :     3.001514
      px      :     0.996952
      py      :     0.999731
      dz2     :     0.091920  d :     0.425684
      dxz     :     0.093196
      dyz     :     0.089336
      dx2y2   :     0.067221
      dxy     :     0.084011
      f0      :     0.009997  f :     0.047429
      f+1     :     0.007165
      f-1     :     0.004420
      f+2     :     0.008801
      f-2     :     0.007015
      f+3     :     0.004433
      f-3     :     0.005597
 31 C s       :     2.775191  s :     2.775191
      pz      :     0.997963  p :     2.994922
      px      :     0.994948
      py      :     1.002012
      dz2     :     0.097140  d :     0.429552
      dxz     :     0.109917
      dyz     :     0.051237
      dx2y2   :     0.102762
      dxy     :     0.068496
      f0      :     0.006682  f :     0.047429
      f+1     :     0.008003
      f-1     :     0.006778
      f+2     :     0.004665
      f-2     :     0.008501
      f+3     :     0.006756
      f-3     :     0.006044
 32 C s       :     2.765086  s :     2.765086
      pz      :     0.998504  p :     3.000453
      px      :     0.999536
      py      :     1.002413
      dz2     :     0.085349  d :     0.433842
      dxz     :     0.095319
      dyz     :     0.105173
      dx2y2   :     0.067863
      dxy     :     0.080137
      f0      :     0.009146  f :     0.047534
      f+1     :     0.009033
      f-1     :     0.005666
      f+2     :     0.006421
      f-2     :     0.005704
      f+3     :     0.006224
      f-3     :     0.005340
 33 C s       :     2.775540  s :     2.775540
      pz      :     1.003944  p :     2.996821
      px      :     0.986316
      py      :     1.006561
      dz2     :     0.098621  d :     0.419492
      dxz     :     0.097010
      dyz     :     0.072713
      dx2y2   :     0.052491
      dxy     :     0.098656
      f0      :     0.007630  f :     0.046213
      f+1     :     0.010448
      f-1     :     0.007263
      f+2     :     0.004985
      f-2     :     0.005354
      f+3     :     0.006119
      f-3     :     0.004414
 34 C s       :     2.777149  s :     2.777149
      pz      :     0.995631  p :     3.006485
      px      :     0.993778
      py      :     1.017076
      dz2     :     0.115666  d :     0.417151
      dxz     :     0.081954
      dyz     :     0.038122
      dx2y2   :     0.095243
      dxy     :     0.086166
      f0      :     0.005025  f :     0.044374
      f+1     :     0.007139
      f-1     :     0.004811
      f+2     :     0.008497
      f-2     :     0.006171
      f+3     :     0.006820
      f-3     :     0.005912
 35 H s       :     0.810570  s :     0.810570
      pz      :     0.015579  p :     0.063420
      px      :     0.027118
      py      :     0.020723
 36 H s       :     0.815348  s :     0.815348
      pz      :     0.016719  p :     0.060346
      px      :     0.013764
      py      :     0.029862
 37 H s       :     0.815015  s :     0.815015
      pz      :     0.013471  p :     0.062499
      px      :     0.013750
      py      :     0.035277
 38 H s       :     0.814585  s :     0.814585
      pz      :     0.027714  p :     0.061008
      px      :     0.018524
      py      :     0.014770
 39 H s       :     0.810899  s :     0.810899
      pz      :     0.018434  p :     0.070894
      px      :     0.026833
      py      :     0.025628
 40 H s       :     0.812195  s :     0.812195
      pz      :     0.019504  p :     0.062054
      px      :     0.013482
      py      :     0.029068
 41 H s       :     0.815403  s :     0.815403
      pz      :     0.015505  p :     0.055283
      px      :     0.016951
      py      :     0.022827
 42 H s       :     0.813976  s :     0.813976
      pz      :     0.016005  p :     0.070726
      px      :     0.020107
      py      :     0.034615
 43 H s       :     0.819120  s :     0.819120
      pz      :     0.035840  p :     0.063678
      px      :     0.013269
      py      :     0.014568
 44 H s       :     0.809092  s :     0.809092
      pz      :     0.016594  p :     0.069516
      px      :     0.018627
      py      :     0.034295
 45 C s       :     2.764485  s :     2.764485
      pz      :     1.004948  p :     3.005241
      px      :     1.003318
      py      :     0.996975
      dz2     :     0.107958  d :     0.433947
      dxz     :     0.092312
      dyz     :     0.078977
      dx2y2   :     0.103397
      dxy     :     0.051302
      f0      :     0.008314  f :     0.049136
      f+1     :     0.006590
      f-1     :     0.009039
      f+2     :     0.007616
      f-2     :     0.007219
      f+3     :     0.007105
      f-3     :     0.003253
 46 C s       :     2.790807  s :     2.790807
      pz      :     0.995590  p :     2.987363
      px      :     0.994562
      py      :     0.997212
      dz2     :     0.077710  d :     0.416756
      dxz     :     0.084309
      dyz     :     0.102619
      dx2y2   :     0.082501
      dxy     :     0.069617
      f0      :     0.008576  f :     0.045623
      f+1     :     0.005885
      f-1     :     0.006810
      f+2     :     0.004362
      f-2     :     0.007629
      f+3     :     0.005054
      f-3     :     0.007307
 47 C s       :     2.774975  s :     2.774975
      pz      :     0.999356  p :     3.000125
      px      :     1.009951
      py      :     0.990818
      dz2     :     0.094993  d :     0.423366
      dxz     :     0.090072
      dyz     :     0.079032
      dx2y2   :     0.056038
      dxy     :     0.103231
      f0      :     0.007643  f :     0.046863
      f+1     :     0.005959
      f-1     :     0.009672
      f+2     :     0.006841
      f-2     :     0.004609
      f+3     :     0.004972
      f-3     :     0.007168
 48 C s       :     2.766274  s :     2.766274
      pz      :     0.998813  p :     2.993708
      px      :     0.994582
      py      :     1.000313
      dz2     :     0.098482  d :     0.439157
      dxz     :     0.065234
      dyz     :     0.115831
      dx2y2   :     0.092625
      dxy     :     0.066985
      f0      :     0.007866  f :     0.049825
      f+1     :     0.007170
      f-1     :     0.008837
      f+2     :     0.004944
      f-2     :     0.009457
      f+3     :     0.007569
      f-3     :     0.003982
 49 C s       :     2.755759  s :     2.755759
      pz      :     0.984164  p :     3.001774
      px      :     1.008566
      py      :     1.009044
      dz2     :     0.113042  d :     0.459351
      dxz     :     0.071297
      dyz     :     0.082341
      dx2y2   :     0.086088
      dxy     :     0.106583
      f0      :     0.005863  f :     0.051216
      f+1     :     0.007592
      f-1     :     0.008213
      f+2     :     0.008883
      f-2     :     0.005855
      f+3     :     0.005600
      f-3     :     0.009210
 50 H s       :     0.810360  s :     0.810360
      pz      :     0.016359  p :     0.063658
      px      :     0.033617
      py      :     0.013682
 51 H s       :     0.804093  s :     0.804093
      pz      :     0.013586  p :     0.063631
      px      :     0.016695
      py      :     0.033350
 52 H s       :     0.813629  s :     0.813629
      pz      :     0.023853  p :     0.061234
      px      :     0.019745
      py      :     0.017636
 53 H s       :     0.811516  s :     0.811516
      pz      :     0.012177  p :     0.054776
      px      :     0.029566
      py      :     0.013034
 54 H s       :     0.816887  s :     0.816887
      pz      :     0.026448  p :     0.065365
      px      :     0.023517
      py      :     0.015399
 55 H s       :     0.814446  s :     0.814446
      pz      :     0.013891  p :     0.064173
      px      :     0.025993
      py      :     0.024289
 56 H s       :     0.812146  s :     0.812146
      pz      :     0.012693  p :     0.059886
      px      :     0.034594
      py      :     0.012599
 57 H s       :     0.809219  s :     0.809219
      pz      :     0.020639  p :     0.063625
      px      :     0.018036
      py      :     0.024950
 58 H s       :     0.812984  s :     0.812984
      pz      :     0.016058  p :     0.064332
      px      :     0.029188
      py      :     0.019086
 59 H s       :     0.812030  s :     0.812030
      pz      :     0.031842  p :     0.062972
      px      :     0.017191
      py      :     0.013939
 60 C s       :     2.745763  s :     2.745763
      pz      :     1.002769  p :     3.008445
      px      :     1.012214
      py      :     0.993462
      dz2     :     0.118267  d :     0.444638
      dxz     :     0.067706
      dyz     :     0.105377
      dx2y2   :     0.034900
      dxy     :     0.118389
      f0      :     0.007747  f :     0.051514
      f+1     :     0.009505
      f-1     :     0.009150
      f+2     :     0.009889
      f-2     :     0.006668
      f+3     :     0.002001
      f-3     :     0.006553
 61 C s       :     2.771051  s :     2.771051
      pz      :     1.001281  p :     2.998594
      px      :     1.017083
      py      :     0.980230
      dz2     :     0.072351  d :     0.421777
      dxz     :     0.111520
      dyz     :     0.093804
      dx2y2   :     0.087135
      dxy     :     0.056966
      f0      :     0.009990  f :     0.046037
      f+1     :     0.003036
      f-1     :     0.008483
      f+2     :     0.007210
      f-2     :     0.006903
      f+3     :     0.006457
      f-3     :     0.003959
 62 C s       :     2.791865  s :     2.791865
      pz      :     1.002330  p :     2.990253
      px      :     1.010541
      py      :     0.977383
      dz2     :     0.095148  d :     0.406215
      dxz     :     0.057080
      dyz     :     0.122091
      dx2y2   :     0.081160
      dxy     :     0.050737
      f0      :     0.007571  f :     0.042491
      f+1     :     0.006891
      f-1     :     0.009794
      f+2     :     0.003910
      f-2     :     0.005287
      f+3     :     0.005142
      f-3     :     0.003895
 63 C s       :     2.758448  s :     2.758448
      pz      :     0.994528  p :     3.009414
      px      :     1.002006
      py      :     1.012880
      dz2     :     0.100577  d :     0.440817
      dxz     :     0.080222
      dyz     :     0.100389
      dx2y2   :     0.072753
      dxy     :     0.086876
      f0      :     0.008825  f :     0.051621
      f+1     :     0.006330
      f-1     :     0.010488
      f+2     :     0.007339
      f-2     :     0.005588
      f+3     :     0.006617
      f-3     :     0.006435
 64 C s       :     2.765928  s :     2.765928
      pz      :     0.985666  p :     2.984904
      px      :     0.999582
      py      :     0.999655
      dz2     :     0.078411  d :     0.448581
      dxz     :     0.087508
      dyz     :     0.107258
      dx2y2   :     0.097469
      dxy     :     0.077936
      f0      :     0.008187  f :     0.050764
      f+1     :     0.004174
      f-1     :     0.009793
      f+2     :     0.007618
      f-2     :     0.005767
      f+3     :     0.010286
      f-3     :     0.004939
 65 H s       :     0.812777  s :     0.812777
      pz      :     0.018603  p :     0.077315
      px      :     0.033556
      py      :     0.025156
 66 H s       :     0.810365  s :     0.810365
      pz      :     0.013535  p :     0.062279
      px      :     0.028145
      py      :     0.020599
 67 H s       :     0.812654  s :     0.812654
      pz      :     0.020066  p :     0.066286
      px      :     0.031463
      py      :     0.014757
 68 H s       :     0.816003  s :     0.816003
      pz      :     0.022934  p :     0.064046
      px      :     0.026403
      py      :     0.014709
 69 H s       :     0.818386  s :     0.818386
      pz      :     0.023788  p :     0.065877
      px      :     0.017477
      py      :     0.024611
 70 H s       :     0.813736  s :     0.813736
      pz      :     0.011604  p :     0.056729
      px      :     0.032768
      py      :     0.012357
 71 H s       :     0.807300  s :     0.807300
      pz      :     0.013449  p :     0.063137
      px      :     0.033511
      py      :     0.016177
 72 H s       :     0.808431  s :     0.808431
      pz      :     0.022441  p :     0.068616
      px      :     0.026988
      py      :     0.019186
 73 H s       :     0.809306  s :     0.809306
      pz      :     0.015345  p :     0.061697
      px      :     0.031928
      py      :     0.014424
 74 H s       :     0.815984  s :     0.815984
      pz      :     0.025013  p :     0.061209
      px      :     0.023078
      py      :     0.013118
 75 C s       :     2.773143  s :     2.773143
      pz      :     1.002873  p :     2.991137
      px      :     1.000195
      py      :     0.988069
      dz2     :     0.103867  d :     0.440583
      dxz     :     0.091925
      dyz     :     0.058144
      dx2y2   :     0.115982
      dxy     :     0.070664
      f0      :     0.003995  f :     0.047936
      f+1     :     0.008567
      f-1     :     0.006050
      f+2     :     0.007186
      f-2     :     0.008338
      f+3     :     0.005178
      f-3     :     0.008623
 76 C s       :     2.761038  s :     2.761038
      pz      :     1.005997  p :     3.000123
      px      :     0.981933
      py      :     1.012193
      dz2     :     0.062734  d :     0.440631
      dxz     :     0.110190
      dyz     :     0.092649
      dx2y2   :     0.102665
      dxy     :     0.072393
      f0      :     0.007258  f :     0.048740
      f+1     :     0.006543
      f-1     :     0.006331
      f+2     :     0.007331
      f-2     :     0.006591
      f+3     :     0.008323
      f-3     :     0.006363
 77 C s       :     2.771052  s :     2.771052
      pz      :     1.014290  p :     3.005410
      px      :     0.980601
      py      :     1.010519
      dz2     :     0.088634  d :     0.419718
      dxz     :     0.079176
      dyz     :     0.064711
      dx2y2   :     0.082851
      dxy     :     0.104346
      f0      :     0.004301  f :     0.047003
      f+1     :     0.006126
      f-1     :     0.007919
      f+2     :     0.007775
      f-2     :     0.006145
      f+3     :     0.008261
      f-3     :     0.006476
 78 C s       :     2.777784  s :     2.777784
      pz      :     1.007976  p :     3.005255
      px      :     0.988813
      py      :     1.008467
      dz2     :     0.099556  d :     0.413219
      dxz     :     0.079731
      dyz     :     0.044322
      dx2y2   :     0.111805
      dxy     :     0.077804
      f0      :     0.005565  f :     0.043883
      f+1     :     0.005744
      f-1     :     0.005020
      f+2     :     0.007420
      f-2     :     0.005036
      f+3     :     0.006373
      f-3     :     0.008726
 79 C s       :     2.775373  s :     2.775373
      pz      :     0.998100  p :     2.997057
      px      :     0.998808
      py      :     1.000149
      dz2     :     0.058681  d :     0.425270
      dxz     :     0.109090
      dyz     :     0.101986
      dx2y2   :     0.074146
      dxy     :     0.081368
      f0      :     0.006173  f :     0.047615
      f+1     :     0.007353
      f-1     :     0.006864
      f+2     :     0.007084
      f-2     :     0.006884
      f+3     :     0.006667
      f-3     :     0.006590
 80 H s       :     0.814199  s :     0.814199
      pz      :     0.011373  p :     0.056682
      px      :     0.011729
      py      :     0.033581
 81 H s       :     0.814640  s :     0.814640
      pz      :     0.033700  p :     0.065507
      px      :     0.014030
      py      :     0.017777
 82 H s       :     0.815298  s :     0.815298
      pz      :     0.021930  p :     0.060713
      px      :     0.025585
      py      :     0.013197
 83 H s       :     0.812227  s :     0.812227
      pz      :     0.023240  p :     0.073269
      px      :     0.018476
      py      :     0.031553
 84 H s       :     0.810370  s :     0.810370
      pz      :     0.014920  p :     0.062937
      px      :     0.021220
      py      :     0.026796
 85 H s       :     0.809775  s :     0.809775
      pz      :     0.031595  p :     0.066393
      px      :     0.016390
      py      :     0.018408
 86 H s       :     0.817389  s :     0.817389
      pz      :     0.015560  p :     0.066421
      px      :     0.014722
      py      :     0.036139
 87 H s       :     0.815982  s :     0.815982
      pz      :     0.034850  p :     0.064136
      px      :     0.015073
      py      :     0.014212
 88 H s       :     0.809409  s :     0.809409
      pz      :     0.021687  p :     0.060011
      px      :     0.023997
      py      :     0.014327
 89 H s       :     0.805466  s :     0.805466
      pz      :     0.023003  p :     0.061897
      px      :     0.014776
      py      :     0.024118


                      *****************************
                      * 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      6.1873     6.0000    -0.1873     4.0036     3.6759     0.3277
  1 C      6.1897     6.0000    -0.1897     4.0119     3.6891     0.3228
  2 C      6.1229     6.0000    -0.1229     3.9904     3.6791     0.3113
  3 C      6.1731     6.0000    -0.1731     4.0204     3.7088     0.3116
  4 C      6.1334     6.0000    -0.1334     3.9962     3.6808     0.3154
  5 H      0.9013     1.0000     0.0987     0.9845     0.9324     0.0521
  6 H      0.9239     1.0000     0.0761     0.9882     0.9331     0.0551
  7 H      0.9099     1.0000     0.0901     0.9831     0.9302     0.0529
  8 H      0.9170     1.0000     0.0830     0.9881     0.9355     0.0526
  9 H      0.9201     1.0000     0.0799     0.9854     0.9310     0.0544
 10 H      0.9254     1.0000     0.0746     0.9896     0.9403     0.0493
 11 H      0.9215     1.0000     0.0785     0.9864     0.9345     0.0519
 12 H      0.9270     1.0000     0.0730     0.9898     0.9385     0.0514
 13 H      0.9331     1.0000     0.0669     0.9991     0.9438     0.0553
 14 H      0.9163     1.0000     0.0837     0.9904     0.9407     0.0498
 15 C      6.1954     6.0000    -0.1954     4.0307     3.7025     0.3282
 16 C      6.0277     6.0000    -0.0277     3.9650     3.6438     0.3212
 17 C      6.2618     6.0000    -0.2618     4.0121     3.6775     0.3347
 18 C      6.2011     6.0000    -0.2011     4.0159     3.6810     0.3348
 19 C      6.1515     6.0000    -0.1515     4.0214     3.6989     0.3226
 20 H      0.9384     1.0000     0.0616     1.0015     0.9465     0.0551
 21 H      0.9204     1.0000     0.0796     0.9854     0.9348     0.0505
 22 H      0.9501     1.0000     0.0499     1.0219     0.9697     0.0521
 23 H      0.9082     1.0000     0.0918     0.9983     0.9484     0.0499
 24 H      0.8996     1.0000     0.1004     0.9673     0.9155     0.0518
 25 H      0.9129     1.0000     0.0871     0.9802     0.9268     0.0534
 26 H      0.9093     1.0000     0.0907     0.9839     0.9315     0.0524
 27 H      0.9079     1.0000     0.0921     0.9807     0.9264     0.0543
 28 H      0.9096     1.0000     0.0904     0.9851     0.9352     0.0499
 29 H      0.9099     1.0000     0.0901     0.9925     0.9417     0.0507
 30 C      6.1836     6.0000    -0.1836     3.9859     3.6642     0.3217
 31 C      6.1734     6.0000    -0.1734     3.9952     3.6743     0.3209
 32 C      6.1696     6.0000    -0.1696     4.0244     3.7090     0.3154
 33 C      6.1190     6.0000    -0.1190     3.9925     3.6760     0.3165
 34 C      6.2042     6.0000    -0.2042     4.0091     3.6839     0.3252
 35 H      0.9152     1.0000     0.0848     0.9863     0.9340     0.0523
 36 H      0.9122     1.0000     0.0878     0.9845     0.9318     0.0527
 37 H      0.9161     1.0000     0.0839     0.9851     0.9328     0.0523
 38 H      0.9121     1.0000     0.0879     0.9840     0.9313     0.0527
 39 H      0.9158     1.0000     0.0842     0.9901     0.9404     0.0498
 40 H      0.9175     1.0000     0.0825     0.9855     0.9332     0.0523
 41 H      0.9188     1.0000     0.0812     0.9863     0.9317     0.0546
 42 H      0.9121     1.0000     0.0879     0.9916     0.9428     0.0488
 43 H      0.9037     1.0000     0.0963     0.9844     0.9331     0.0513
 44 H      0.9251     1.0000     0.0749     0.9887     0.9365     0.0522
 45 C      6.1611     6.0000    -0.1611     3.9945     3.6787     0.3158
 46 C      6.1684     6.0000    -0.1684     4.0036     3.6768     0.3268
 47 C      6.1885     6.0000    -0.1885     4.0232     3.7033     0.3200
 48 C      6.1016     6.0000    -0.1016     3.9632     3.6499     0.3132
 49 C      6.2222     6.0000    -0.2222     3.9936     3.6721     0.3215
 50 H      0.9150     1.0000     0.0850     0.9884     0.9365     0.0519
 51 H      0.9125     1.0000     0.0875     0.9931     0.9413     0.0518
 52 H      0.9093     1.0000     0.0907     0.9850     0.9323     0.0527
 53 H      0.9138     1.0000     0.0862     0.9853     0.9295     0.0559
 54 H      0.9097     1.0000     0.0903     0.9864     0.9355     0.0509
 55 H      0.9218     1.0000     0.0782     0.9853     0.9331     0.0522
 56 H      0.9166     1.0000     0.0834     0.9872     0.9343     0.0530
 57 H      0.9198     1.0000     0.0802     0.9874     0.9357     0.0517
 58 H      0.9155     1.0000     0.0845     0.9819     0.9293     0.0526
 59 H      0.9240     1.0000     0.0760     0.9861     0.9321     0.0540
 60 C      6.1129     6.0000    -0.1129     3.9754     3.6656     0.3098
 61 C      6.1866     6.0000    -0.1866     4.0031     3.6807     0.3224
 62 C      6.2220     6.0000    -0.2220     4.0226     3.6904     0.3322
 63 C      6.1110     6.0000    -0.1110     3.9850     3.6731     0.3119
 64 C      6.2010     6.0000    -0.2010     4.0109     3.6844     0.3265
 65 H      0.9338     1.0000     0.0662     1.0072     0.9579     0.0493
 66 H      0.9174     1.0000     0.0826     0.9855     0.9342     0.0513
 67 H      0.9116     1.0000     0.0884     0.9832     0.9320     0.0512
 68 H      0.9144     1.0000     0.0856     0.9875     0.9353     0.0522
 69 H      0.8925     1.0000     0.1075     0.9826     0.9321     0.0505
 70 H      0.9142     1.0000     0.0858     0.9786     0.9220     0.0567
 71 H      0.9113     1.0000     0.0887     0.9825     0.9313     0.0512
 72 H      0.9287     1.0000     0.0713     0.9973     0.9470     0.0503
 73 H      0.9183     1.0000     0.0817     0.9820     0.9290     0.0529
 74 H      0.9205     1.0000     0.0795     0.9829     0.9286     0.0543
 75 C      6.1713     6.0000    -0.1713     4.0077     3.6880     0.3197
 76 C      6.1723     6.0000    -0.1723     4.0134     3.6979     0.3155
 77 C      6.1689     6.0000    -0.1689     3.9772     3.6545     0.3227
 78 C      6.2149     6.0000    -0.2149     4.0020     3.6717     0.3303
 79 C      6.1296     6.0000    -0.1296     4.0161     3.7011     0.3150
 80 H      0.9215     1.0000     0.0785     0.9857     0.9308     0.0549
 81 H      0.9157     1.0000     0.0843     0.9854     0.9342     0.0512
 82 H      0.9132     1.0000     0.0868     0.9852     0.9325     0.0527
 83 H      0.9194     1.0000     0.0806     0.9848     0.9355     0.0493
 84 H      0.9053     1.0000     0.0947     0.9888     0.9357     0.0531
 85 H      0.9208     1.0000     0.0792     0.9890     0.9370     0.0520
 86 H      0.9105     1.0000     0.0895     0.9861     0.9336     0.0525
 87 H      0.9160     1.0000     0.0840     0.9814     0.9285     0.0529
 88 H      0.9035     1.0000     0.0965     0.9869     0.9351     0.0519
 89 H      0.9167     1.0000     0.0833     0.9869     0.9343     0.0526

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9065 B(  0-C ,  4-C ) :   0.9034 B(  0-C ,  5-H ) :   0.9436 
B(  0-C ,  6-H ) :   0.9518 B(  1-C ,  2-C ) :   0.9049 B(  1-C ,  7-H ) :   0.9442 
B(  1-C ,  8-H ) :   0.9555 B(  2-C ,  3-C ) :   0.9139 B(  2-C ,  9-H ) :   0.9388 
B(  2-C , 10-H ) :   0.9668 B(  3-C ,  4-C ) :   0.9127 B(  3-C , 11-H ) :   0.9496 
B(  3-C , 12-H ) :   0.9575 B(  4-C , 13-H ) :   0.9484 B(  4-C , 14-H ) :   0.9540 
B( 15-C , 16-C ) :   0.8863 B( 15-C , 19-C ) :   0.9124 B( 15-C , 20-H ) :   0.9458 
B( 15-C , 21-H ) :   0.9637 B( 16-C , 17-C ) :   0.8962 B( 16-C , 22-H ) :   0.9627 
B( 16-C , 23-H ) :   0.9542 B( 17-C , 18-C ) :   0.9051 B( 17-C , 24-H ) :   0.9454 
B( 17-C , 25-H ) :   0.9536 B( 18-C , 19-C ) :   0.9096 B( 18-C , 26-H ) :   0.9570 
B( 18-C , 27-H ) :   0.9463 B( 19-C , 28-H ) :   0.9566 B( 19-C , 29-H ) :   0.9553 
B( 30-C , 31-C ) :   0.9019 B( 30-C , 34-C ) :   0.9065 B( 30-C , 35-H ) :   0.9535 
B( 30-C , 36-H ) :   0.9427 B( 31-C , 32-C ) :   0.9103 B( 31-C , 37-H ) :   0.9562 
B( 31-C , 38-H ) :   0.9488 B( 32-C , 33-C ) :   0.9201 B( 32-C , 39-H ) :   0.9553 
B( 32-C , 40-H ) :   0.9475 B( 33-C , 34-C ) :   0.8985 B( 33-C , 41-H ) :   0.9435 
B( 33-C , 42-H ) :   0.9535 B( 34-C , 43-H ) :   0.9438 B( 34-C , 44-H ) :   0.9614 
B( 45-C , 46-C ) :   0.9166 B( 45-C , 49-C ) :   0.9044 B( 45-C , 50-H ) :   0.9459 
B( 45-C , 51-H ) :   0.9520 B( 46-C , 47-C ) :   0.9056 B( 46-C , 52-H ) :   0.9463 
B( 46-C , 53-H ) :   0.9501 B( 47-C , 48-C ) :   0.9154 B( 47-C , 54-H ) :   0.9492 
B( 47-C , 55-H ) :   0.9563 B( 48-C , 49-C ) :   0.8910 B( 48-C , 56-H ) :   0.9464 
B( 48-C , 57-H ) :   0.9554 B( 49-C , 58-H ) :   0.9507 B( 49-C , 59-H ) :   0.9554 
B( 60-C , 61-C ) :   0.8991 B( 60-C , 64-C ) :   0.8863 B( 60-C , 65-H ) :   0.9617 
B( 60-C , 66-H ) :   0.9570 B( 61-C , 62-C ) :   0.9040 B( 61-C , 67-H ) :   0.9515 
B( 61-C , 68-H ) :   0.9489 B( 62-C , 63-C ) :   0.9125 B( 62-C , 69-H ) :   0.9447 
B( 62-C , 70-H ) :   0.9517 B( 63-C , 64-C ) :   0.9057 B( 63-C , 71-H ) :   0.9426 
B( 63-C , 72-H ) :   0.9554 B( 64-C , 73-H ) :   0.9556 B( 64-C , 74-H ) :   0.9529 
B( 75-C , 76-C ) :   0.9054 B( 75-C , 79-C ) :   0.9233 B( 75-C , 80-H ) :   0.9503 
B( 75-C , 81-H ) :   0.9479 B( 76-C , 77-C ) :   0.9078 B( 76-C , 82-H ) :   0.9462 
B( 76-C , 83-H ) :   0.9691 B( 77-C , 78-C ) :   0.8929 B( 77-C , 84-H ) :   0.9410 
B( 77-C , 85-H ) :   0.9601 B( 78-C , 79-C ) :   0.9038 B( 78-C , 86-H ) :   0.9487 
B( 78-C , 87-H ) :   0.9566 B( 79-C , 88-H ) :   0.9418 B( 79-C , 89-H ) :   0.9549 



                *******************************************
                * 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 :   -0.231981
   1 C :   -0.229763
   2 C :   -0.183093
   3 C :   -0.222362
   4 C :   -0.198030
   5 H :    0.120586
   6 H :    0.102717
   7 H :    0.112467
   8 H :    0.106459
   9 H :    0.105876
  10 H :    0.101183
  11 H :    0.103505
  12 H :    0.101358
  13 H :    0.100366
  14 H :    0.109574
  15 C :   -0.248020
  16 C :   -0.116530
  17 C :   -0.297842
  18 C :   -0.247020
  19 C :   -0.204721
  20 H :    0.092692
  21 H :    0.107490
  22 H :    0.089638
  23 H :    0.116936
  24 H :    0.123720
  25 H :    0.114697
  26 H :    0.117850
  27 H :    0.116985
  28 H :    0.113666
  29 H :    0.115447
  30 C :   -0.229051
  31 C :   -0.219517
  32 C :   -0.221158
  33 C :   -0.174768
  34 C :   -0.253575
  35 H :    0.110703
  36 H :    0.110604
  37 H :    0.108443
  38 H :    0.112757
  39 H :    0.109695
  40 H :    0.106994
  41 H :    0.103646
  42 H :    0.112869
  43 H :    0.118992
  44 H :    0.103529
  45 C :   -0.215144
  46 C :   -0.211764
  47 C :   -0.239747
  48 C :   -0.154605
  49 C :   -0.270352
  50 H :    0.109045
  51 H :    0.114636
  52 H :    0.111868
  53 H :    0.109736
  54 H :    0.114499
  55 H :    0.104476
  56 H :    0.107165
  57 H :    0.104818
  58 H :    0.110823
  59 H :    0.104917
  60 C :   -0.181734
  61 C :   -0.229866
  62 C :   -0.257052
  63 C :   -0.173768
  64 C :   -0.244223
  65 H :    0.102069
  66 H :    0.106462
  67 H :    0.111866
  68 H :    0.110436
  69 H :    0.127051
  70 H :    0.111558
  71 H :    0.109324
  72 H :    0.100618
  73 H :    0.105721
  74 H :    0.106064
  75 C :   -0.217373
  76 C :   -0.223563
  77 C :   -0.215499
  78 C :   -0.263734
  79 C :   -0.180010
  80 H :    0.104215
  81 H :    0.107813
  82 H :    0.111661
  83 H :    0.107621
  84 H :    0.117864
  85 H :    0.107317
  86 H :    0.112143
  87 H :    0.109222
  88 H :    0.117699
  89 H :    0.105716
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.255979
   1 C :   -0.261273
   2 C :   -0.282354
   3 C :   -0.283194
   4 C :   -0.261993
   5 H :    0.130668
   6 H :    0.136888
   7 H :    0.134417
   8 H :    0.136423
   9 H :    0.144977
  10 H :    0.129021
  11 H :    0.130905
  12 H :    0.137123
  13 H :    0.140481
  14 H :    0.126356
  15 C :   -0.258860
  16 C :   -0.243662
  17 C :   -0.270887
  18 C :   -0.259799
  19 C :   -0.243359
  20 H :    0.127160
  21 H :    0.124978
  22 H :    0.136815
  23 H :    0.120435
  24 H :    0.122653
  25 H :    0.130050
  26 H :    0.126281
  27 H :    0.133096
  28 H :    0.128195
  29 H :    0.122672
  30 C :   -0.272527
  31 C :   -0.267066
  32 C :   -0.266515
  33 C :   -0.257644
  34 C :   -0.264961
  35 H :    0.135667
  36 H :    0.134593
  37 H :    0.132557
  38 H :    0.135055
  39 H :    0.127179
  40 H :    0.135901
  41 H :    0.140923
  42 H :    0.123916
  43 H :    0.127104
  44 H :    0.130390
  45 C :   -0.273370
  46 C :   -0.260305
  47 C :   -0.265060
  48 C :   -0.268873
  49 C :   -0.288608
  50 H :    0.135081
  51 H :    0.142109
  52 H :    0.134983
  53 H :    0.145621
  54 H :    0.127337
  55 H :    0.131091
  56 H :    0.138695
  57 H :    0.136892
  58 H :    0.132216
  59 H :    0.135470
  60 C :   -0.269750
  61 C :   -0.257135
  62 C :   -0.250525
  63 C :   -0.279876
  64 C :   -0.270020
  65 H :    0.117994
  66 H :    0.137789
  67 H :    0.130617
  68 H :    0.129946
  69 H :    0.125035
  70 H :    0.141435
  71 H :    0.139319
  72 H :    0.131403
  73 H :    0.139519
  74 H :    0.132958
  75 C :   -0.272562
  76 C :   -0.269979
  77 C :   -0.263115
  78 C :   -0.260311
  79 C :   -0.265022
  80 H :    0.141000
  81 H :    0.129086
  82 H :    0.135163
  83 H :    0.122839
  84 H :    0.135865
  85 H :    0.133688
  86 H :    0.125492
  87 H :    0.129661
  88 H :    0.141009
  89 H :    0.142393

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.797137  s :     2.797137
      pz      :     1.016027  p :     3.022625
      px      :     1.012671
      py      :     0.993926
      dz2     :     0.059251  d :     0.393303
      dxz     :     0.079207
      dyz     :     0.091637
      dx2y2   :     0.059593
      dxy     :     0.103614
      f0      :     0.007184  f :     0.042915
      f+1     :     0.004579
      f-1     :     0.005358
      f+2     :     0.005952
      f-2     :     0.006390
      f+3     :     0.006828
      f-3     :     0.006623
  1 C s       :     2.788317  s :     2.788317
      pz      :     1.017084  p :     3.020499
      px      :     1.005478
      py      :     0.997937
      dz2     :     0.102876  d :     0.406382
      dxz     :     0.033801
      dyz     :     0.077421
      dx2y2   :     0.109893
      dxy     :     0.082392
      f0      :     0.004677  f :     0.046075
      f+1     :     0.005260
      f-1     :     0.006481
      f+2     :     0.006723
      f-2     :     0.008378
      f+3     :     0.008055
      f-3     :     0.006501
  2 C s       :     2.758782  s :     2.758782
      pz      :     1.017060  p :     3.013623
      px      :     1.004070
      py      :     0.992492
      dz2     :     0.096537  d :     0.456499
      dxz     :     0.091824
      dyz     :     0.097448
      dx2y2   :     0.060077
      dxy     :     0.110613
      f0      :     0.007802  f :     0.053450
      f+1     :     0.006290
      f-1     :     0.009731
      f+2     :     0.008747
      f-2     :     0.007413
      f+3     :     0.004995
      f-3     :     0.008472
  3 C s       :     2.753802  s :     2.753802
      pz      :     1.014965  p :     3.024403
      px      :     1.014445
      py      :     0.994993
      dz2     :     0.104167  d :     0.451973
      dxz     :     0.072093
      dyz     :     0.095095
      dx2y2   :     0.073100
      dxy     :     0.107518
      f0      :     0.007700  f :     0.053015
      f+1     :     0.007200
      f-1     :     0.008500
      f+2     :     0.008079
      f-2     :     0.006446
      f+3     :     0.005623
      f-3     :     0.009466
  4 C s       :     2.771610  s :     2.771610
      pz      :     1.004999  p :     3.023292
      px      :     1.017492
      py      :     1.000800
      dz2     :     0.089412  d :     0.419565
      dxz     :     0.043921
      dyz     :     0.095963
      dx2y2   :     0.107770
      dxy     :     0.082500
      f0      :     0.005445  f :     0.047525
      f+1     :     0.004858
      f-1     :     0.006819
      f+2     :     0.008264
      f-2     :     0.006259
      f+3     :     0.009657
      f-3     :     0.006223
  5 H s       :     0.805646  s :     0.805646
      pz      :     0.019836  p :     0.063686
      px      :     0.019496
      py      :     0.024354
  6 H s       :     0.802692  s :     0.802692
      pz      :     0.018052  p :     0.060420
      px      :     0.024190
      py      :     0.018178
  7 H s       :     0.805378  s :     0.805378
      pz      :     0.012965  p :     0.060205
      px      :     0.034811
      py      :     0.012429
  8 H s       :     0.796225  s :     0.796225
      pz      :     0.035467  p :     0.067352
      px      :     0.015542
      py      :     0.016342
  9 H s       :     0.797475  s :     0.797475
      pz      :     0.012483  p :     0.057549
      px      :     0.024983
      py      :     0.020083
 10 H s       :     0.798275  s :     0.798275
      pz      :     0.028340  p :     0.072704
      px      :     0.024478
      py      :     0.019886
 11 H s       :     0.803636  s :     0.803636
      pz      :     0.029677  p :     0.065459
      px      :     0.018981
      py      :     0.016801
 12 H s       :     0.795875  s :     0.795875
      pz      :     0.015780  p :     0.067002
      px      :     0.030450
      py      :     0.020771
 13 H s       :     0.798561  s :     0.798561
      pz      :     0.032240  p :     0.060959
      px      :     0.013177
      py      :     0.015542
 14 H s       :     0.801898  s :     0.801898
      pz      :     0.018385  p :     0.071746
      px      :     0.036558
      py      :     0.016803
 15 C s       :     2.776971  s :     2.776971
      pz      :     0.992149  p :     3.035127
      px      :     1.039447
      py      :     1.003532
      dz2     :     0.112667  d :     0.401954
      dxz     :     0.061987
      dyz     :     0.094120
      dx2y2   :     0.030443
      dxy     :     0.102737
      f0      :     0.006874  f :     0.044808
      f+1     :     0.008828
      f-1     :     0.007710
      f+2     :     0.008188
      f-2     :     0.005618
      f+3     :     0.001868
      f-3     :     0.005721
 16 C s       :     2.784567  s :     2.784567
      pz      :     1.006139  p :     3.031618
      px      :     1.041535
      py      :     0.983944
      dz2     :     0.073179  d :     0.385239
      dxz     :     0.080480
      dyz     :     0.088921
      dx2y2   :     0.085356
      dxy     :     0.057304
      f0      :     0.007202  f :     0.042238
      f+1     :     0.004338
      f-1     :     0.008027
      f+2     :     0.006399
      f-2     :     0.004637
      f+3     :     0.007743
      f-3     :     0.003892
 17 C s       :     2.791332  s :     2.791332
      pz      :     1.003479  p :     3.040518
      px      :     1.043131
      py      :     0.993908
      dz2     :     0.090846  d :     0.396156
      dxz     :     0.075333
      dyz     :     0.092000
      dx2y2   :     0.047389
      dxy     :     0.090588
      f0      :     0.007680  f :     0.042881
      f+1     :     0.006117
      f-1     :     0.009600
      f+2     :     0.004670
      f-2     :     0.005485
      f+3     :     0.003965
      f-3     :     0.005364
 18 C s       :     2.800321  s :     2.800321
      pz      :     1.002461  p :     3.031098
      px      :     1.041894
      py      :     0.986743
      dz2     :     0.089856  d :     0.387385
      dxz     :     0.074296
      dyz     :     0.097655
      dx2y2   :     0.043248
      dxy     :     0.082330
      f0      :     0.006909  f :     0.040995
      f+1     :     0.006437
      f-1     :     0.009368
      f+2     :     0.004447
      f-2     :     0.005527
      f+3     :     0.002930
      f-3     :     0.005378
 19 C s       :     2.786952  s :     2.786952
      pz      :     1.017906  p :     3.036483
      px      :     1.035441
      py      :     0.983136
      dz2     :     0.056976  d :     0.377237
      dxz     :     0.086897
      dyz     :     0.090142
      dx2y2   :     0.082581
      dxy     :     0.060641
      f0      :     0.008739  f :     0.042687
      f+1     :     0.001904
      f-1     :     0.008652
      f+2     :     0.006361
      f-2     :     0.006126
      f+3     :     0.006965
      f-3     :     0.003941
 20 H s       :     0.805237  s :     0.805237
      pz      :     0.014102  p :     0.067603
      px      :     0.029294
      py      :     0.024207
 21 H s       :     0.800960  s :     0.800960
      pz      :     0.018093  p :     0.074062
      px      :     0.032219
      py      :     0.023749
 22 H s       :     0.795921  s :     0.795921
      pz      :     0.016672  p :     0.067264
      px      :     0.034915
      py      :     0.015677
 23 H s       :     0.806761  s :     0.806761
      pz      :     0.029970  p :     0.072803
      px      :     0.026229
      py      :     0.016604
 24 H s       :     0.809012  s :     0.809012
      pz      :     0.016622  p :     0.068335
      px      :     0.028226
      py      :     0.023487
 25 H s       :     0.805082  s :     0.805082
      pz      :     0.017409  p :     0.064868
      px      :     0.029431
      py      :     0.018028
 26 H s       :     0.806589  s :     0.806589
      pz      :     0.017378  p :     0.067130
      px      :     0.029170
      py      :     0.020582
 27 H s       :     0.805397  s :     0.805397
      pz      :     0.014920  p :     0.061507
      px      :     0.027340
      py      :     0.019248
 28 H s       :     0.801740  s :     0.801740
      pz      :     0.020813  p :     0.070065
      px      :     0.032200
      py      :     0.017053
 29 H s       :     0.804158  s :     0.804158
      pz      :     0.021886  p :     0.073170
      px      :     0.033535
      py      :     0.017748
 30 C s       :     2.783699  s :     2.783699
      pz      :     1.009145  p :     3.026340
      px      :     1.005831
      py      :     1.011364
      dz2     :     0.091351  d :     0.415310
      dxz     :     0.090425
      dyz     :     0.086790
      dx2y2   :     0.066109
      dxy     :     0.080635
      f0      :     0.009958  f :     0.047177
      f+1     :     0.007147
      f-1     :     0.004491
      f+2     :     0.008779
      f-2     :     0.006922
      f+3     :     0.004402
      f-3     :     0.005478
 31 C s       :     2.780906  s :     2.780906
      pz      :     1.006152  p :     3.019285
      px      :     0.998514
      py      :     1.014620
      dz2     :     0.094377  d :     0.419688
      dxz     :     0.106748
      dyz     :     0.051210
      dx2y2   :     0.100617
      dxy     :     0.066736
      f0      :     0.006797  f :     0.047187
      f+1     :     0.007792
      f-1     :     0.006670
      f+2     :     0.004686
      f-2     :     0.008551
      f+3     :     0.006795
      f-3     :     0.005895
 32 C s       :     2.770585  s :     2.770585
      pz      :     1.003483  p :     3.024423
      px      :     1.006967
      py      :     1.013973
      dz2     :     0.082296  d :     0.424249
      dxz     :     0.095477
      dyz     :     0.103233
      dx2y2   :     0.066979
      dxy     :     0.076263
      f0      :     0.009083  f :     0.047259
      f+1     :     0.009036
      f-1     :     0.005699
      f+2     :     0.006339
      f-2     :     0.005656
      f+3     :     0.006271
      f-3     :     0.005175
 33 C s       :     2.781308  s :     2.781308
      pz      :     1.008756  p :     3.021043
      px      :     0.992387
      py      :     1.019899
      dz2     :     0.094989  d :     0.409279
      dxz     :     0.096550
      dyz     :     0.072231
      dx2y2   :     0.049846
      dxy     :     0.095663
      f0      :     0.007533  f :     0.046014
      f+1     :     0.010627
      f-1     :     0.007206
      f+2     :     0.005015
      f-2     :     0.005289
      f+3     :     0.005938
      f-3     :     0.004407
 34 C s       :     2.783374  s :     2.783374
      pz      :     1.004918  p :     3.029992
      px      :     0.996399
      py      :     1.028675
      dz2     :     0.111366  d :     0.407489
      dxz     :     0.081892
      dyz     :     0.036741
      dx2y2   :     0.092328
      dxy     :     0.085163
      f0      :     0.004861  f :     0.044106
      f+1     :     0.007163
      f-1     :     0.004701
      f+2     :     0.008568
      f-2     :     0.006209
      f+3     :     0.006657
      f-3     :     0.005948
 35 H s       :     0.799704  s :     0.799704
      pz      :     0.016120  p :     0.064629
      px      :     0.027469
      py      :     0.021040
 36 H s       :     0.803880  s :     0.803880
      pz      :     0.017189  p :     0.061527
      px      :     0.014389
      py      :     0.029949
 37 H s       :     0.803710  s :     0.803710
      pz      :     0.014103  p :     0.063733
      px      :     0.014356
      py      :     0.035274
 38 H s       :     0.802686  s :     0.802686
      pz      :     0.027981  p :     0.062259
      px      :     0.018973
      py      :     0.015305
 39 H s       :     0.800539  s :     0.800539
      pz      :     0.019130  p :     0.072282
      px      :     0.027263
      py      :     0.025889
 40 H s       :     0.800766  s :     0.800766
      pz      :     0.019935  p :     0.063332
      px      :     0.014130
      py      :     0.029267
 41 H s       :     0.802660  s :     0.802660
      pz      :     0.015972  p :     0.056417
      px      :     0.017359
      py      :     0.023086
 42 H s       :     0.804069  s :     0.804069
      pz      :     0.016714  p :     0.072015
      px      :     0.020723
      py      :     0.034579
 43 H s       :     0.807938  s :     0.807938
      pz      :     0.035883  p :     0.064958
      px      :     0.013908
      py      :     0.015166
 44 H s       :     0.798759  s :     0.798759
      pz      :     0.017245  p :     0.070850
      px      :     0.019163
      py      :     0.034442
 45 C s       :     2.770428  s :     2.770428
      pz      :     1.010051  p :     3.029991
      px      :     1.013032
      py      :     1.006909
      dz2     :     0.105823  d :     0.424042
      dxz     :     0.090777
      dyz     :     0.077776
      dx2y2   :     0.100008
      dxy     :     0.049657
      f0      :     0.008270  f :     0.048909
      f+1     :     0.006682
      f-1     :     0.008931
      f+2     :     0.007583
      f-2     :     0.007267
      f+3     :     0.006916
      f-3     :     0.003261
 46 C s       :     2.796846  s :     2.796846
      pz      :     1.001662  p :     3.011201
      px      :     1.008783
      py      :     1.000756
      dz2     :     0.076132  d :     0.406861
      dxz     :     0.082275
      dyz     :     0.100620
      dx2y2   :     0.079719
      dxy     :     0.068115
      f0      :     0.008665  f :     0.045398
      f+1     :     0.005839
      f-1     :     0.006711
      f+2     :     0.004339
      f-2     :     0.007568
      f+3     :     0.004945
      f-3     :     0.007332
 47 C s       :     2.780743  s :     2.780743
      pz      :     1.005134  p :     3.024297
      px      :     1.021549
      py      :     0.997614
      dz2     :     0.092341  d :     0.413408
      dxz     :     0.086470
      dyz     :     0.079776
      dx2y2   :     0.055261
      dxy     :     0.099561
      f0      :     0.007730  f :     0.046612
      f+1     :     0.005780
      f-1     :     0.009666
      f+2     :     0.006760
      f-2     :     0.004634
      f+3     :     0.004874
      f-3     :     0.007168
 48 C s       :     2.771806  s :     2.771806
      pz      :     1.003401  p :     3.017988
      px      :     1.007601
      py      :     1.006985
      dz2     :     0.096538  d :     0.429481
      dxz     :     0.064245
      dyz     :     0.113673
      dx2y2   :     0.088608
      dxy     :     0.066417
      f0      :     0.007825  f :     0.049599
      f+1     :     0.007064
      f-1     :     0.008947
      f+2     :     0.004932
      f-2     :     0.009401
      f+3     :     0.007427
      f-3     :     0.004002
 49 C s       :     2.761378  s :     2.761378
      pz      :     0.993379  p :     3.026134
      px      :     1.019303
      py      :     1.013452
      dz2     :     0.110312  d :     0.450146
      dxz     :     0.068623
      dyz     :     0.081662
      dx2y2   :     0.085339
      dxy     :     0.104212
      f0      :     0.005725  f :     0.050949
      f+1     :     0.007461
      f-1     :     0.008293
      f+2     :     0.008954
      f-2     :     0.005810
      f+3     :     0.005684
      f-3     :     0.009023
 50 H s       :     0.799989  s :     0.799989
      pz      :     0.016975  p :     0.064930
      px      :     0.033580
      py      :     0.014376
 51 H s       :     0.792980  s :     0.792980
      pz      :     0.014280  p :     0.064911
      px      :     0.017139
      py      :     0.033492
 52 H s       :     0.802743  s :     0.802743
      pz      :     0.024136  p :     0.062273
      px      :     0.020067
      py      :     0.018071
 53 H s       :     0.798589  s :     0.798589
      pz      :     0.012767  p :     0.055791
      px      :     0.029607
      py      :     0.013417
 54 H s       :     0.806019  s :     0.806019
      pz      :     0.026733  p :     0.066643
      px      :     0.023872
      py      :     0.016038
 55 H s       :     0.803436  s :     0.803436
      pz      :     0.014534  p :     0.065473
      px      :     0.026254
      py      :     0.024686
 56 H s       :     0.800160  s :     0.800160
      pz      :     0.013288  p :     0.061144
      px      :     0.034614
      py      :     0.013243
 57 H s       :     0.798199  s :     0.798199
      pz      :     0.021089  p :     0.064908
      px      :     0.018491
      py      :     0.025328
 58 H s       :     0.802150  s :     0.802150
      pz      :     0.016536  p :     0.065634
      px      :     0.029436
      py      :     0.019662
 59 H s       :     0.800085  s :     0.800085
      pz      :     0.032034  p :     0.064445
      px      :     0.017769
      py      :     0.014642
 60 C s       :     2.751264  s :     2.751264
      pz      :     1.006069  p :     3.032523
      px      :     1.025802
      py      :     1.000652
      dz2     :     0.115898  d :     0.434726
      dxz     :     0.069448
      dyz     :     0.101780
      dx2y2   :     0.033921
      dxy     :     0.113679
      f0      :     0.007919  f :     0.051236
      f+1     :     0.009386
      f-1     :     0.008933
      f+2     :     0.009908
      f-2     :     0.006810
      f+3     :     0.002022
      f-3     :     0.006258
 61 C s       :     2.776903  s :     2.776903
      pz      :     1.007630  p :     3.022482
      px      :     1.031842
      py      :     0.983009
      dz2     :     0.072273  d :     0.411977
      dxz     :     0.107390
      dyz     :     0.091206
      dx2y2   :     0.082975
      dxy     :     0.058132
      f0      :     0.009920  f :     0.045774
      f+1     :     0.003053
      f-1     :     0.008508
      f+2     :     0.007001
      f-2     :     0.006941
      f+3     :     0.006447
      f-3     :     0.003903
 62 C s       :     2.798153  s :     2.798153
      pz      :     1.003450  p :     3.013795
      px      :     1.027285
      py      :     0.983060
      dz2     :     0.092550  d :     0.396333
      dxz     :     0.056835
      dyz     :     0.120002
      dx2y2   :     0.076730
      dxy     :     0.050215
      f0      :     0.007542  f :     0.042244
      f+1     :     0.006834
      f-1     :     0.009855
      f+2     :     0.003838
      f-2     :     0.005218
      f+3     :     0.005118
      f-3     :     0.003839
 63 C s       :     2.764098  s :     2.764098
      pz      :     1.000606  p :     3.034058
      px      :     1.014682
      py      :     1.018771
      dz2     :     0.097044  d :     0.430335
      dxz     :     0.078822
      dyz     :     0.099796
      dx2y2   :     0.068795
      dxy     :     0.085878
      f0      :     0.008720  f :     0.051386
      f+1     :     0.006325
      f-1     :     0.010591
      f+2     :     0.007295
      f-2     :     0.005509
      f+3     :     0.006724
      f-3     :     0.006221
 64 C s       :     2.771992  s :     2.771992
      pz      :     0.993387  p :     3.007896
      px      :     1.014848
      py      :     0.999661
      dz2     :     0.077833  d :     0.439653
      dxz     :     0.083960
      dyz     :     0.106100
      dx2y2   :     0.092695
      dxy     :     0.079065
      f0      :     0.008198  f :     0.050479
      f+1     :     0.004111
      f-1     :     0.009791
      f+2     :     0.007458
      f-2     :     0.005782
      f+3     :     0.010262
      f-3     :     0.004877
 65 H s       :     0.803166  s :     0.803166
      pz      :     0.019366  p :     0.078840
      px      :     0.033792
      py      :     0.025682
 66 H s       :     0.798459  s :     0.798459
      pz      :     0.014243  p :     0.063753
      px      :     0.028370
      py      :     0.021140
 67 H s       :     0.801773  s :     0.801773
      pz      :     0.020569  p :     0.067610
      px      :     0.031661
      py      :     0.015381
 68 H s       :     0.804691  s :     0.804691
      pz      :     0.023336  p :     0.065363
      px      :     0.026682
      py      :     0.015345
 69 H s       :     0.808013  s :     0.808013
      pz      :     0.024011  p :     0.066952
      px      :     0.018036
      py      :     0.024906
 70 H s       :     0.800627  s :     0.800627
      pz      :     0.012137  p :     0.057939
      px      :     0.032905
      py      :     0.012896
 71 H s       :     0.796284  s :     0.796284
      pz      :     0.014095  p :     0.064397
      px      :     0.033481
      py      :     0.016822
 72 H s       :     0.798677  s :     0.798677
      pz      :     0.022956  p :     0.069920
      px      :     0.027094
      py      :     0.019871
 73 H s       :     0.797401  s :     0.797401
      pz      :     0.016034  p :     0.063080
      px      :     0.032008
      py      :     0.015037
 74 H s       :     0.804506  s :     0.804506
      pz      :     0.025417  p :     0.062537
      px      :     0.023389
      py      :     0.013730
 75 C s       :     2.778836  s :     2.778836
      pz      :     1.012185  p :     3.015161
      px      :     1.001034
      py      :     1.001942
      dz2     :     0.101796  d :     0.430882
      dxz     :     0.090018
      dyz     :     0.056092
      dx2y2   :     0.111340
      dxy     :     0.071635
      f0      :     0.003910  f :     0.047684
      f+1     :     0.008750
      f-1     :     0.005870
      f+2     :     0.007107
      f-2     :     0.008344
      f+3     :     0.005222
      f-3     :     0.008482
 76 C s       :     2.766551  s :     2.766551
      pz      :     1.014852  p :     3.023917
      px      :     0.989624
      py      :     1.019441
      dz2     :     0.064396  d :     0.431058
      dxz     :     0.105705
      dyz     :     0.088559
      dx2y2   :     0.099288
      dxy     :     0.073110
      f0      :     0.007185  f :     0.048454
      f+1     :     0.006565
      f-1     :     0.006383
      f+2     :     0.007026
      f-2     :     0.006587
      f+3     :     0.008298
      f-3     :     0.006410
 77 C s       :     2.777059  s :     2.777059
      pz      :     1.025582  p :     3.029532
      px      :     0.984303
      py      :     1.019646
      dz2     :     0.086237  d :     0.409779
      dxz     :     0.079050
      dyz     :     0.060945
      dx2y2   :     0.080764
      dxy     :     0.102783
      f0      :     0.004312  f :     0.046745
      f+1     :     0.006014
      f-1     :     0.007818
      f+2     :     0.007801
      f-2     :     0.006106
      f+3     :     0.008186
      f-3     :     0.006508
 78 C s       :     2.784037  s :     2.784037
      pz      :     1.019298  p :     3.029314
      px      :     0.992398
      py      :     1.017617
      dz2     :     0.095615  d :     0.403354
      dxz     :     0.079251
      dyz     :     0.042645
      dx2y2   :     0.107894
      dxy     :     0.077949
      f0      :     0.005449  f :     0.043606
      f+1     :     0.005637
      f-1     :     0.004982
      f+2     :     0.007480
      f-2     :     0.005002
      f+3     :     0.006261
      f-3     :     0.008795
 79 C s       :     2.781200  s :     2.781200
      pz      :     1.005613  p :     3.021432
      px      :     1.006831
      py      :     1.008988
      dz2     :     0.060455  d :     0.414973
      dxz     :     0.104617
      dyz     :     0.096977
      dx2y2   :     0.073345
      dxy     :     0.079579
      f0      :     0.006105  f :     0.047418
      f+1     :     0.007376
      f-1     :     0.006886
      f+2     :     0.007048
      f-2     :     0.006685
      f+3     :     0.006712
      f-3     :     0.006606
 80 H s       :     0.801040  s :     0.801040
      pz      :     0.011987  p :     0.057960
      px      :     0.012333
      py      :     0.033640
 81 H s       :     0.804159  s :     0.804159
      pz      :     0.033772  p :     0.066755
      px      :     0.014652
      py      :     0.018332
 82 H s       :     0.802738  s :     0.802738
      pz      :     0.022366  p :     0.062099
      px      :     0.025941
      py      :     0.013792
 83 H s       :     0.802421  s :     0.802421
      pz      :     0.023786  p :     0.074739
      px      :     0.019170
      py      :     0.031784
 84 H s       :     0.800063  s :     0.800063
      pz      :     0.015492  p :     0.064071
      px      :     0.021476
      py      :     0.027103
 85 H s       :     0.798539  s :     0.798539
      pz      :     0.031835  p :     0.067773
      px      :     0.017012
      py      :     0.018926
 86 H s       :     0.806872  s :     0.806872
      pz      :     0.016200  p :     0.067636
      px      :     0.015329
      py      :     0.036107
 87 H s       :     0.804921  s :     0.804921
      pz      :     0.034866  p :     0.065418
      px      :     0.015713
      py      :     0.014840
 88 H s       :     0.797883  s :     0.797883
      pz      :     0.021876  p :     0.061108
      px      :     0.024367
      py      :     0.014865
 89 H s       :     0.794561  s :     0.794561
      pz      :     0.023266  p :     0.063047
      px      :     0.015415
      py      :     0.024366


                      *****************************
                      * 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      6.2320     6.0000    -0.2320     3.9912     3.6678     0.3234
  1 C      6.2298     6.0000    -0.2298     3.9870     3.6683     0.3187
  2 C      6.1831     6.0000    -0.1831     3.9700     3.6628     0.3072
  3 C      6.2224     6.0000    -0.2224     3.9950     3.6876     0.3074
  4 C      6.1980     6.0000    -0.1980     3.9849     3.6734     0.3115
  5 H      0.8794     1.0000     0.1206     0.9771     0.9260     0.0511
  6 H      0.8973     1.0000     0.1027     0.9800     0.9261     0.0540
  7 H      0.8875     1.0000     0.1125     0.9769     0.9250     0.0519
  8 H      0.8935     1.0000     0.1065     0.9811     0.9295     0.0515
  9 H      0.8941     1.0000     0.1059     0.9779     0.9246     0.0533
 10 H      0.8988     1.0000     0.1012     0.9821     0.9338     0.0483
 11 H      0.8965     1.0000     0.1035     0.9813     0.9306     0.0508
 12 H      0.8986     1.0000     0.1014     0.9805     0.9303     0.0502
 13 H      0.8996     1.0000     0.1004     0.9886     0.9348     0.0538
 14 H      0.8904     1.0000     0.1096     0.9818     0.9331     0.0487
 15 C      6.2480     6.0000    -0.2480     4.0049     3.6811     0.3238
 16 C      6.1165     6.0000    -0.1165     3.9622     3.6444     0.3178
 17 C      6.2978     6.0000    -0.2978     3.9910     3.6612     0.3298
 18 C      6.2470     6.0000    -0.2470     3.9954     3.6650     0.3304
 19 C      6.2047     6.0000    -0.2047     4.0015     3.6832     0.3183
 20 H      0.9073     1.0000     0.0927     0.9960     0.9424     0.0536
 21 H      0.8925     1.0000     0.1075     0.9777     0.9285     0.0492
 22 H      0.9104     1.0000     0.0896     1.0078     0.9573     0.0505
 23 H      0.8831     1.0000     0.1169     0.9909     0.9422     0.0487
 24 H      0.8763     1.0000     0.1237     0.9653     0.9149     0.0505
 25 H      0.8853     1.0000     0.1147     0.9716     0.9195     0.0522
 26 H      0.8822     1.0000     0.1178     0.9755     0.9243     0.0512
 27 H      0.8830     1.0000     0.1170     0.9735     0.9204     0.0531
 28 H      0.8863     1.0000     0.1137     0.9786     0.9297     0.0489
 29 H      0.8846     1.0000     0.1154     0.9879     0.9384     0.0496
 30 C      6.2291     6.0000    -0.2291     3.9700     3.6525     0.3175
 31 C      6.2195     6.0000    -0.2195     3.9764     3.6597     0.3167
 32 C      6.2212     6.0000    -0.2212     4.0076     3.6961     0.3114
 33 C      6.1748     6.0000    -0.1748     3.9827     3.6701     0.3125
 34 C      6.2536     6.0000    -0.2536     3.9989     3.6779     0.3210
 35 H      0.8893     1.0000     0.1107     0.9787     0.9275     0.0511
 36 H      0.8894     1.0000     0.1106     0.9777     0.9260     0.0517
 37 H      0.8916     1.0000     0.1084     0.9770     0.9257     0.0513
 38 H      0.8872     1.0000     0.1128     0.9760     0.9243     0.0516
 39 H      0.8903     1.0000     0.1097     0.9807     0.9320     0.0487
 40 H      0.8930     1.0000     0.1070     0.9781     0.9268     0.0513
 41 H      0.8964     1.0000     0.1036     0.9787     0.9250     0.0537
 42 H      0.8871     1.0000     0.1129     0.9834     0.9357     0.0477
 43 H      0.8810     1.0000     0.1190     0.9764     0.9262     0.0502
 44 H      0.8965     1.0000     0.1035     0.9794     0.9284     0.0510
 45 C      6.2151     6.0000    -0.2151     3.9870     3.6754     0.3115
 46 C      6.2118     6.0000    -0.2118     3.9880     3.6657     0.3223
 47 C      6.2397     6.0000    -0.2397     4.0011     3.6850     0.3161
 48 C      6.1546     6.0000    -0.1546     3.9491     3.6399     0.3092
 49 C      6.2704     6.0000    -0.2704     3.9784     3.6614     0.3170
 50 H      0.8910     1.0000     0.1090     0.9825     0.9317     0.0508
 51 H      0.8854     1.0000     0.1146     0.9842     0.9336     0.0506
 52 H      0.8881     1.0000     0.1119     0.9791     0.9274     0.0517
 53 H      0.8903     1.0000     0.1097     0.9778     0.9229     0.0549
 54 H      0.8855     1.0000     0.1145     0.9783     0.9285     0.0498
 55 H      0.8955     1.0000     0.1045     0.9765     0.9254     0.0511
 56 H      0.8928     1.0000     0.1072     0.9801     0.9281     0.0519
 57 H      0.8952     1.0000     0.1048     0.9802     0.9295     0.0507
 58 H      0.8892     1.0000     0.1108     0.9744     0.9229     0.0514
 59 H      0.8951     1.0000     0.1049     0.9760     0.9233     0.0527
 60 C      6.1817     6.0000    -0.1817     3.9600     3.6543     0.3057
 61 C      6.2299     6.0000    -0.2299     3.9817     3.6635     0.3182
 62 C      6.2571     6.0000    -0.2571     3.9981     3.6705     0.3277
 63 C      6.1738     6.0000    -0.1738     3.9831     3.6753     0.3077
 64 C      6.2442     6.0000    -0.2442     3.9707     3.6486     0.3220
 65 H      0.8979     1.0000     0.1021     0.9981     0.9501     0.0480
 66 H      0.8935     1.0000     0.1065     0.9777     0.9274     0.0503
 67 H      0.8881     1.0000     0.1119     0.9746     0.9244     0.0502
 68 H      0.8896     1.0000     0.1104     0.9811     0.9301     0.0510
 69 H      0.8729     1.0000     0.1271     0.9755     0.9261     0.0495
 70 H      0.8884     1.0000     0.1116     0.9724     0.9169     0.0554
 71 H      0.8907     1.0000     0.1093     0.9774     0.9271     0.0503
 72 H      0.8994     1.0000     0.1006     0.9903     0.9412     0.0491
 73 H      0.8943     1.0000     0.1057     0.9749     0.9230     0.0519
 74 H      0.8939     1.0000     0.1061     0.9815     0.9286     0.0529
 75 C      6.2174     6.0000    -0.2174     3.9889     3.6735     0.3154
 76 C      6.2236     6.0000    -0.2236     3.9912     3.6798     0.3114
 77 C      6.2155     6.0000    -0.2155     3.9610     3.6426     0.3184
 78 C      6.2637     6.0000    -0.2637     3.9943     3.6684     0.3259
 79 C      6.1800     6.0000    -0.1800     4.0094     3.6986     0.3108
 80 H      0.8958     1.0000     0.1042     0.9768     0.9230     0.0538
 81 H      0.8922     1.0000     0.1078     0.9777     0.9275     0.0502
 82 H      0.8883     1.0000     0.1117     0.9770     0.9254     0.0516
 83 H      0.8924     1.0000     0.1076     0.9757     0.9275     0.0482
 84 H      0.8821     1.0000     0.1179     0.9824     0.9305     0.0519
 85 H      0.8927     1.0000     0.1073     0.9784     0.9277     0.0507
 86 H      0.8879     1.0000     0.1121     0.9810     0.9296     0.0514
 87 H      0.8908     1.0000     0.1092     0.9738     0.9221     0.0517
 88 H      0.8823     1.0000     0.1177     0.9802     0.9293     0.0509
 89 H      0.8943     1.0000     0.1057     0.9788     0.9272     0.0517

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9147 B(  0-C ,  4-C ) :   0.9155 B(  0-C ,  5-H ) :   0.9308 
B(  0-C ,  6-H ) :   0.9385 B(  1-C ,  2-C ) :   0.9096 B(  1-C ,  7-H ) :   0.9334 
B(  1-C ,  8-H ) :   0.9412 B(  2-C ,  3-C ) :   0.9222 B(  2-C ,  9-H ) :   0.9242 
B(  2-C , 10-H ) :   0.9565 B(  3-C ,  4-C ) :   0.9182 B(  3-C , 11-H ) :   0.9357 
B(  3-C , 12-H ) :   0.9453 B(  4-C , 13-H ) :   0.9335 B(  4-C , 14-H ) :   0.9441 
B( 15-C , 16-C ) :   0.8940 B( 15-C , 19-C ) :   0.9110 B( 15-C , 20-H ) :   0.9349 
B( 15-C , 21-H ) :   0.9520 B( 16-C , 17-C ) :   0.9055 B( 16-C , 22-H ) :   0.9509 
B( 16-C , 23-H ) :   0.9419 B( 17-C , 18-C ) :   0.9098 B( 17-C , 24-H ) :   0.9323 
B( 17-C , 25-H ) :   0.9375 B( 18-C , 19-C ) :   0.9175 B( 18-C , 26-H ) :   0.9423 
B( 18-C , 27-H ) :   0.9307 B( 19-C , 28-H ) :   0.9433 B( 19-C , 29-H ) :   0.9437 
B( 30-C , 31-C ) :   0.9126 B( 30-C , 34-C ) :   0.9120 B( 30-C , 35-H ) :   0.9415 
B( 30-C , 36-H ) :   0.9307 B( 31-C , 32-C ) :   0.9163 B( 31-C , 37-H ) :   0.9415 
B( 31-C , 38-H ) :   0.9360 B( 32-C , 33-C ) :   0.9310 B( 32-C , 39-H ) :   0.9425 
B( 32-C , 40-H ) :   0.9351 B( 33-C , 34-C ) :   0.9103 B( 33-C , 41-H ) :   0.9258 
B( 33-C , 42-H ) :   0.9433 B( 34-C , 43-H ) :   0.9308 B( 34-C , 44-H ) :   0.9493 
B( 45-C , 46-C ) :   0.9295 B( 45-C , 49-C ) :   0.9117 B( 45-C , 50-H ) :   0.9345 
B( 45-C , 51-H ) :   0.9373 B( 46-C , 47-C ) :   0.9125 B( 46-C , 52-H ) :   0.9344 
B( 46-C , 53-H ) :   0.9332 B( 47-C , 48-C ) :   0.9201 B( 47-C , 54-H ) :   0.9370 
B( 47-C , 55-H ) :   0.9440 B( 48-C , 49-C ) :   0.9059 B( 48-C , 56-H ) :   0.9317 
B( 48-C , 57-H ) :   0.9432 B( 49-C , 58-H ) :   0.9368 B( 49-C , 59-H ) :   0.9398 
B( 60-C , 61-C ) :   0.9109 B( 60-C , 64-C ) :   0.8872 B( 60-C , 65-H ) :   0.9539 
B( 60-C , 66-H ) :   0.9413 B( 61-C , 62-C ) :   0.9093 B( 61-C , 67-H ) :   0.9373 
B( 61-C , 68-H ) :   0.9348 B( 62-C , 63-C ) :   0.9249 B( 62-C , 69-H ) :   0.9306 
B( 62-C , 70-H ) :   0.9367 B( 63-C , 64-C ) :   0.9123 B( 63-C , 71-H ) :   0.9290 
B( 63-C , 72-H ) :   0.9474 B( 64-C , 73-H ) :   0.9407 B( 64-C , 74-H ) :   0.9407 
B( 75-C , 76-C ) :   0.9126 B( 75-C , 79-C ) :   0.9360 B( 75-C , 80-H ) :   0.9343 
B( 75-C , 81-H ) :   0.9345 B( 76-C , 77-C ) :   0.9149 B( 76-C , 82-H ) :   0.9308 
B( 76-C , 83-H ) :   0.9571 B( 77-C , 78-C ) :   0.9023 B( 77-C , 84-H ) :   0.9263 
B( 77-C , 85-H ) :   0.9478 B( 78-C , 79-C ) :   0.9176 B( 78-C , 86-H ) :   0.9336 
B( 78-C , 87-H ) :   0.9426 B( 79-C , 88-H ) :   0.9293 B( 79-C , 89-H ) :   0.9397 



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

Total time                : 1770.656 sec
Integral trafo            :   17.562 sec (  1.0%)
FC preparation            :   38.862 sec (  2.2%)
I/O of integrals          :    0.567 sec (  0.0%)
K(i,j) Operators          :   99.641 sec (  5.6%)
T(i,j) pair energies      :    8.204 sec (  0.5%)
V-calculation             :    0.158 sec (  0.0%)
V**(-1/2)                 :    1.004 sec (  0.1%)
Gamma(ia|P)               :   91.750 sec (  5.2%)
Gamma-Trafo               :    6.739 sec (  0.4%)
D(virtual)                :    2.751 sec (  0.2%)
D(internal)               :  254.846 sec ( 14.4%)
W(virtual)                :    5.496 sec (  0.3%)
W(internal)               :  592.125 sec ( 33.4%)
L(virtual)                :   85.080 sec (  4.8%)
L(internal)               :    3.366 sec (  0.2%)
G(D)                      :   21.528 sec (  1.2%)
G(Z)                      :   22.553 sec (  1.3%)
Z-Vector Solution         :   55.626 sec (  3.1%)
3-Index Derivative        :  116.223 sec (  6.6%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   23.046 sec (  1.3%)
Separable Gradient (COSX) :  174.943 sec (  9.9%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.289400927 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.02432606  -0.00648825  -0.00537619
  1:  -0.00010341  -0.01021998   0.00070319
  2:  -0.05827788   0.01474906  -0.01378656
  3:   0.01204456   0.00447963  -0.02470488
  4:  -0.02585502  -0.02026292  -0.02273822
  5:  -0.00672559   0.01230046   0.00137021
  6:   0.01811410   0.00771686   0.00406714
  7:   0.02141497  -0.00012596   0.00495240
  8:  -0.01031742  -0.02200011   0.00763785
  9:   0.02403534  -0.00760526   0.00673668
 10:   0.01564945   0.02164991   0.02570374
 11:  -0.00470107  -0.00199504  -0.00432674
 12:   0.01002824   0.00862211  -0.00446431
 13:   0.00297864   0.00545922   0.01509916
 14:   0.02585213  -0.00675527   0.00789781
 15:   0.00153081   0.02526955   0.01247523
 16:  -0.02609502   0.02593259  -0.03412939
 17:   0.03004712  -0.01103148  -0.00792530
 18:   0.01390241  -0.00454369  -0.01246741
 19:  -0.00101421   0.02839182   0.05587570
 20:   0.00560948   0.00505352   0.00393104
 21:  -0.02336074  -0.02573537   0.00278800
 22:  -0.00036745  -0.00719735   0.00650644
 23:   0.01621165  -0.00923091   0.01754065
 24:  -0.01053612  -0.00919643   0.00504385
 25:  -0.00085541  -0.00361234  -0.00490597
 26:  -0.00425569  -0.00541107  -0.00491269
 27:  -0.01052000  -0.01447590   0.00759677
 28:  -0.00501037   0.00118166  -0.01941703
 29:   0.01393676   0.00350192  -0.02668039
 30:   0.00111460  -0.00390261  -0.01446056
 31:   0.00284245  -0.00066884   0.01008171
 32:   0.02286820   0.01004362   0.01258217
 33:   0.01492348  -0.05674633  -0.01451596
 34:  -0.00447514  -0.00681552   0.00264788
 35:   0.00460651  -0.01052111  -0.00752350
 36:   0.00182150   0.01545714   0.00584168
 37:  -0.00216207   0.00600599   0.00025378
 38:  -0.00909622  -0.00348504  -0.00776009
 39:  -0.03073456  -0.00773663   0.00874931
 40:   0.00039735  -0.00612259  -0.00093896
 41:   0.01595764   0.02326829   0.01087055
 42:  -0.01456745   0.02262809  -0.00898750
 43:  -0.00492064  -0.00388967   0.00400301
 44:   0.00217833   0.02320198  -0.00109391
 45:   0.00128427   0.01142129  -0.01384347
 46:   0.01701820  -0.02259000  -0.02384176
 47:   0.00888499   0.00697857   0.00663297
 48:  -0.02050744  -0.01799697  -0.00632555
 49:  -0.00365631   0.00295210   0.03969964
 50:  -0.00282774   0.00336753   0.00443316
 51:   0.01242427   0.00062851  -0.00395491
 52:   0.01458265  -0.00196000   0.00816443
 53:  -0.03102505   0.02558060   0.00571285
 54:  -0.00386122  -0.00098854  -0.00131662
 55:  -0.00010802  -0.00162482  -0.00426721
 56:   0.01445554  -0.00318925   0.00475917
 57:  -0.00887951  -0.00337442   0.00210331
 58:  -0.00436388   0.00442711  -0.01450658
 59:   0.00712561  -0.00348921  -0.00306914
 60:   0.04036008  -0.02233756  -0.01667841
 61:  -0.00389358  -0.03179834   0.01226788
 62:  -0.04670303   0.01985756   0.01651751
 63:   0.02354511   0.00714479   0.02759607
 64:   0.01112812   0.02995312  -0.02523001
 65:  -0.05006658   0.03444188  -0.00619343
 66:  -0.00477477   0.00248864   0.00809164
 67:   0.00877648  -0.01005759   0.00673126
 68:  -0.00174287  -0.00097520  -0.00286650
 69:   0.00943583  -0.00242280  -0.00769234
 70:   0.02414693   0.01072817   0.00774648
 71:  -0.00819898  -0.01364560  -0.00499110
 72:  -0.00339924  -0.02548819  -0.01039552
 73:  -0.01127011  -0.00400868  -0.01266045
 74:   0.01212002   0.00684942   0.00668267
 75:   0.01911920   0.03370770  -0.00789234
 76:  -0.00094866  -0.01751501  -0.03766349
 77:   0.00041469   0.00159232   0.00313942
 78:   0.01598886  -0.01634093   0.00987826
 79:  -0.00359550  -0.00292607   0.01084098
 80:  -0.00591609  -0.02550020  -0.00214535
 81:   0.00170702  -0.00362298  -0.00674308
 82:  -0.01118632  -0.00210413   0.00365256
 83:   0.00966335   0.03369720   0.02299342
 84:  -0.01670606   0.00175949   0.00185514
 85:   0.00197281  -0.00724766   0.01156375
 86:  -0.00605575  -0.00121893  -0.01412909
 87:  -0.00187404   0.00654900  -0.00299252
 88:   0.00536708   0.00349198   0.02009859
 89:  -0.00813480  -0.00415854  -0.01163415

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.254910
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.289400926797
-------------------------   --------------------


                            ***************************************
                            *     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  = (34.457975, 34.353354 45.433044)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.27490       0.57723       0.49351
Nuclear contribution   :     -0.32134      -0.66677      -0.62660
                        -----------------------------------------
Total Dipole Moment    :     -0.04644      -0.08954      -0.13309
                        -----------------------------------------
Magnitude (a.u.)       :      0.16700
Magnitude (Debye)      :      0.42448



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003573     0.001910     0.001670 
Rotational constants in MHz :   107.128102    57.253420    50.064784 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.126590    -0.008635    -0.108579 
x,y,z [Debye]:    -0.321765    -0.021949    -0.275985 

 

                         *** 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  = (34.457975, 34.353354 45.433044)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.27429       0.57547       0.49365
Nuclear contribution   :     -0.32134      -0.66677      -0.62660
                        -----------------------------------------
Total Dipole Moment    :     -0.04705      -0.09130      -0.13296
                        -----------------------------------------
Magnitude (a.u.)       :      0.16801
Magnitude (Debye)      :      0.42705



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003573     0.001910     0.001670 
Rotational constants in MHz :   107.128102    57.253420    50.064784 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.127698    -0.007179    -0.108944 
x,y,z [Debye]:    -0.324582    -0.018248    -0.276914 

 

                           *** 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  = (34.457975, 34.353354 45.433044)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.27643       0.56286       0.50567
Nuclear contribution   :     -0.32134      -0.66677      -0.62660
                        -----------------------------------------
Total Dipole Moment    :     -0.04490      -0.10391      -0.12093
                        -----------------------------------------
Magnitude (a.u.)       :      0.16564
Magnitude (Debye)      :      0.42103



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003573     0.001910     0.001670 
Rotational constants in MHz :   107.128102    57.253420    50.064784 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.131802     0.007393    -0.100057 
x,y,z [Debye]:    -0.335013     0.018792    -0.254326 

 

Timings for individual modules:

Sum of individual times         ...     2012.668 sec (=  33.544 min)
GTO integral calculation        ...        5.564 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      232.897 sec (=   3.882 min)  11.6 %
MP2 module                      ...     1774.206 sec (=  29.570 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 38 seconds 920 msec
