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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  16.83  18.55  25  #1
| 14>   C  17.22  17.32  24.16  #2
| 15>   C  18.37  17.77  23.22  #3
| 16>   C  18.75  19.23  23.51  #4
| 17>   C  17.84  19.67  24.69  #5
| 18>   H  16.74  18.29  26.04  #6
| 19>   H  15.79  18.81  24.79  #7
| 20>   H  16.37  16.94  23.6  #8
| 21>   H  17.54  16.53  24.84  #9
| 22>   H  18.16  17.63  22.18  #10
| 23>   H  19.16  17.08  23.34  #11
| 24>   H  18.73  19.89  22.67  #12
| 25>   H  19.85  19.25  23.65  #13
| 26>   H  17.39  20.65  24.5  #14
| 27>   H  18.55  19.77  25.57  #15
| 28>   C  19.57  13.48  22.02  #16
| 29>   C  18.21  13.02  22.53  #17
| 30>   C  17.15  13.79  21.77  #18
| 31>   C  17.9  14.48  20.6  #19
| 32>   C  19.31  14.62  21.06  #20
| 33>   H  20.18  12.72  21.43  #21
| 34>   H  20.14  13.88  22.81  #22
| 35>   H  18.1  13.25  23.57  #23
| 36>   H  18.17  11.93  22.33  #24
| 37>   H  16.74  14.53  22.44  #25
| 38>   H  16.33  13.13  21.45  #26
| 39>   H  17.39  15.41  20.5  #27
| 40>   H  17.8  13.84  19.69  #28
| 41>   H  19.53  15.6  21.38  #29
| 42>   H  20.05  14.56  20.22  #30
| 43>   C  16.77  17.17  17.22  #31
| 44>   C  15.39  16.77  17.85  #32
| 45>   C  14.27  17.84  17.34  #33
| 46>   C  15.12  18.86  16.5  #34
| 47>   C  16.58  18.42  16.46  #35
| 48>   H  17.07  16.31  16.6  #36
| 49>   H  17.55  17.17  18.02  #37
| 50>   H  15.33  16.84  18.96  #38
| 51>   H  15.2  15.75  17.59  #39
| 52>   H  13.89  18.38  18.17  #40
| 53>   H  13.42  17.38  16.84  #41
| 54>   H  14.97  19.92  16.88  #42
| 55>   H  14.73  18.95  15.46  #43
| 56>   H  17.21  19.11  16.91  #44
| 57>   H  16.88  18.19  15.35  #45
| 58>   C  18.28  9.7  27.96  #46
| 59>   C  17.92  9.7  26.52  #47
| 60>   C  17.7  11.15  26.1  #48
| 61>   C  17.28  11.95  27.28  #49
| 62>   C  17.59  11.04  28.52  #50
| 63>   H  19.43  9.73  28.08  #51
| 64>   H  17.92  8.78  28.46  #52
| 65>   H  17.04  9.12  26.45  #53
| 66>   H  18.65  9.25  25.85  #54
| 67>   H  16.94  11.36  25.31  #55
| 68>   H  18.63  11.62  25.75  #56
| 69>   H  16.17  12.22  27.16  #57
| 70>   H  17.88  12.89  27.3  #58
| 71>   H  16.69  10.8  29.14  #59
| 72>   H  18.31  11.56  29.12  #60
| 73>   C  24.32  16.3  23.58  #61
| 74>   C  25.03  16  22.21  #62
| 75>   C  24.35  14.71  21.67  #63
| 76>   C  23.64  14.03  23  #64
| 77>   C  23.4  15.2  23.97  #65
| 78>   H  23.72  17.2  23.53  #66
| 79>   H  24.99  16.49  24.44  #67
| 80>   H  26.05  15.78  22.36  #68
| 81>   H  24.92  16.86  21.59  #69
| 82>   H  25.01  13.91  21.27  #70
| 83>   H  23.62  15.02  20.86  #71
| 84>   H  24.27  13.21  23.42  #72
| 85>   H  22.66  13.6  22.64  #73
| 86>   H  23.52  14.92  25  #74
| 87>   H  22.35  15.54  23.8  #75
| 88>   C  12.95  10.72  23.64  #76
| 89>   C  11.93  11.85  24.05  #77
| 90>   C  12.69  13.1  24.7  #78
| 91>   C  14.1  12.89  24.21  #79
| 92>   C  14.31  11.47  23.64  #80
| 93>   H  12.64  10.4  22.65  #81
| 94>   H  13.02  9.8  24.21  #82
| 95>   H  11.11  11.41  24.62  #83
| 96>   H  11.44  12.2  23.17  #84
| 97>   H  12.59  13.06  25.77  #85
| 98>   H  12.42  14.05  24.26  #86
| 99>   H  14.86  13.08  24.95  #87
|100>   H  14.29  13.6  23.35  #88
|101>   H  15.01  10.8  24.14  #89
|102>   H  14.71  11.61  22.65  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.830000   18.550000   25.000000
  C     17.220000   17.320000   24.160000
  C     18.370000   17.770000   23.220000
  C     18.750000   19.230000   23.510000
  C     17.840000   19.670000   24.690000
  H     16.740000   18.290000   26.040000
  H     15.790000   18.810000   24.790000
  H     16.370000   16.940000   23.600000
  H     17.540000   16.530000   24.840000
  H     18.160000   17.630000   22.180000
  H     19.160000   17.080000   23.340000
  H     18.730000   19.890000   22.670000
  H     19.850000   19.250000   23.650000
  H     17.390000   20.650000   24.500000
  H     18.550000   19.770000   25.570000
  C     19.570000   13.480000   22.020000
  C     18.210000   13.020000   22.530000
  C     17.150000   13.790000   21.770000
  C     17.900000   14.480000   20.600000
  C     19.310000   14.620000   21.060000
  H     20.180000   12.720000   21.430000
  H     20.140000   13.880000   22.810000
  H     18.100000   13.250000   23.570000
  H     18.170000   11.930000   22.330000
  H     16.740000   14.530000   22.440000
  H     16.330000   13.130000   21.450000
  H     17.390000   15.410000   20.500000
  H     17.800000   13.840000   19.690000
  H     19.530000   15.600000   21.380000
  H     20.050000   14.560000   20.220000
  C     16.770000   17.170000   17.220000
  C     15.390000   16.770000   17.850000
  C     14.270000   17.840000   17.340000
  C     15.120000   18.860000   16.500000
  C     16.580000   18.420000   16.460000
  H     17.070000   16.310000   16.600000
  H     17.550000   17.170000   18.020000
  H     15.330000   16.840000   18.960000
  H     15.200000   15.750000   17.590000
  H     13.890000   18.380000   18.170000
  H     13.420000   17.380000   16.840000
  H     14.970000   19.920000   16.880000
  H     14.730000   18.950000   15.460000
  H     17.210000   19.110000   16.910000
  H     16.880000   18.190000   15.350000
  C     18.280000    9.700000   27.960000
  C     17.920000    9.700000   26.520000
  C     17.700000   11.150000   26.100000
  C     17.280000   11.950000   27.280000
  C     17.590000   11.040000   28.520000
  H     19.430000    9.730000   28.080000
  H     17.920000    8.780000   28.460000
  H     17.040000    9.120000   26.450000
  H     18.650000    9.250000   25.850000
  H     16.940000   11.360000   25.310000
  H     18.630000   11.620000   25.750000
  H     16.170000   12.220000   27.160000
  H     17.880000   12.890000   27.300000
  H     16.690000   10.800000   29.140000
  H     18.310000   11.560000   29.120000
  C     24.320000   16.300000   23.580000
  C     25.030000   16.000000   22.210000
  C     24.350000   14.710000   21.670000
  C     23.640000   14.030000   23.000000
  C     23.400000   15.200000   23.970000
  H     23.720000   17.200000   23.530000
  H     24.990000   16.490000   24.440000
  H     26.050000   15.780000   22.360000
  H     24.920000   16.860000   21.590000
  H     25.010000   13.910000   21.270000
  H     23.620000   15.020000   20.860000
  H     24.270000   13.210000   23.420000
  H     22.660000   13.600000   22.640000
  H     23.520000   14.920000   25.000000
  H     22.350000   15.540000   23.800000
  C     12.950000   10.720000   23.640000
  C     11.930000   11.850000   24.050000
  C     12.690000   13.100000   24.700000
  C     14.100000   12.890000   24.210000
  C     14.310000   11.470000   23.640000
  H     12.640000   10.400000   22.650000
  H     13.020000    9.800000   24.210000
  H     11.110000   11.410000   24.620000
  H     11.440000   12.200000   23.170000
  H     12.590000   13.060000   25.770000
  H     12.420000   14.050000   24.260000
  H     14.860000   13.080000   24.950000
  H     14.290000   13.600000   23.350000
  H     15.010000   10.800000   24.140000
  H     14.710000   11.610000   22.650000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   31.804091   35.054420   47.243153
   1 C     6.0000    0    12.011   32.541084   32.730057   45.655783
   2 C     6.0000    0    12.011   34.714269   33.580433   43.879441
   3 C     6.0000    0    12.011   35.432365   36.339434   44.427461
   4 C     6.0000    0    12.011   33.712714   37.170913   46.657338
   5 H     1.0000    0     1.008   31.634015   34.563091   49.208469
   6 H     1.0000    0     1.008   29.838776   35.545749   46.846311
   7 H     1.0000    0     1.008   30.934817   32.011961   44.597537
   8 H     1.0000    0     1.008   33.145796   31.237173   46.940797
   9 H     1.0000    0     1.008   34.317427   33.315872   41.914126
  10 H     1.0000    0     1.008   36.207153   32.276522   44.106208
  11 H     1.0000    0     1.008   35.394570   37.586653   42.840091
  12 H     1.0000    0     1.008   37.511064   36.377228   44.692023
  13 H     1.0000    0     1.008   32.862337   39.022845   46.298290
  14 H     1.0000    0     1.008   35.054420   37.359886   48.320297
  15 C     6.0000    0    12.011   36.981940   25.473508   41.611769
  16 C     6.0000    0    12.011   34.411913   24.604234   42.575530
  17 C     6.0000    0    12.011   32.408803   26.059323   41.139338
  18 C     6.0000    0    12.011   33.826098   27.363234   38.928358
  19 C     6.0000    0    12.011   36.490612   27.627796   39.797632
  20 H     1.0000    0     1.008   38.134673   24.037316   40.496831
  21 H     1.0000    0     1.008   38.059084   26.229399   43.104653
  22 H     1.0000    0     1.008   34.204043   25.038871   44.540845
  23 H     1.0000    0     1.008   34.336324   22.544433   42.197585
  24 H     1.0000    0     1.008   31.634015   27.457721   42.405454
  25 H     1.0000    0     1.008   30.859228   24.812104   40.534626
  26 H     1.0000    0     1.008   32.862337   29.120680   38.739386
  27 H     1.0000    0     1.008   33.637125   26.153810   37.208708
  28 H     1.0000    0     1.008   36.906351   29.479728   40.402345
  29 H     1.0000    0     1.008   37.889009   27.514413   38.210262
  30 C     6.0000    0    12.011   31.690707   32.446598   32.541084
  31 C     6.0000    0    12.011   29.082885   31.690707   33.731611
  32 C     6.0000    0    12.011   26.966392   33.712714   32.767851
  33 C     6.0000    0    12.011   28.572659   35.640235   31.180481
  34 C     6.0000    0    12.011   31.331659   34.808755   31.104892
  35 H     1.0000    0     1.008   32.257625   30.821433   31.369454
  36 H     1.0000    0     1.008   33.164694   32.446598   34.052865
  37 H     1.0000    0     1.008   28.969502   31.822988   35.829207
  38 H     1.0000    0     1.008   28.723837   29.763187   33.240283
  39 H     1.0000    0     1.008   26.248296   34.733166   34.336324
  40 H     1.0000    0     1.008   25.360125   32.843440   31.822988
  41 H     1.0000    0     1.008   28.289200   37.643345   31.898577
  42 H     1.0000    0     1.008   27.835666   35.810310   29.215166
  43 H     1.0000    0     1.008   32.522187   36.112666   31.955269
  44 H     1.0000    0     1.008   31.898577   34.374118   29.007296
  45 C     6.0000    0    12.011   34.544194   18.330343   52.836743
  46 C     6.0000    0    12.011   33.863892   18.330343   50.115537
  47 C     6.0000    0    12.011   33.448153   21.070446   49.321852
  48 C     6.0000    0    12.011   32.654468   22.582227   51.551729
  49 C     6.0000    0    12.011   33.240283   20.862577   53.894989
  50 H     1.0000    0     1.008   36.717379   18.387035   53.063510
  51 H     1.0000    0     1.008   33.863892   16.591795   53.781606
  52 H     1.0000    0     1.008   32.200933   17.234302   49.983256
  53 H     1.0000    0     1.008   35.243392   17.479967   48.849421
  54 H     1.0000    0     1.008   32.011961   21.467289   47.828968
  55 H     1.0000    0     1.008   35.205598   21.958618   48.660448
  56 H     1.0000    0     1.008   30.556872   23.092453   51.324962
  57 H     1.0000    0     1.008   33.788303   24.358570   51.589523
  58 H     1.0000    0     1.008   31.539529   20.409042   55.066620
  59 H     1.0000    0     1.008   34.600886   21.845234   55.028825
  60 C     6.0000    0    12.011   45.958140   30.802536   44.559742
  61 C     6.0000    0    12.011   47.299845   30.235618   41.970817
  62 C     6.0000    0    12.011   46.014831   27.797871   40.950365
  63 C     6.0000    0    12.011   44.673126   26.512858   43.463701
  64 C     6.0000    0    12.011   44.219592   28.723837   45.296735
  65 H     1.0000    0     1.008   44.824304   32.503290   44.465256
  66 H     1.0000    0     1.008   47.224256   31.161584   46.184907
  67 H     1.0000    0     1.008   49.227366   29.819878   42.254276
  68 H     1.0000    0     1.008   47.091975   31.860783   40.799187
  69 H     1.0000    0     1.008   47.262051   26.286091   40.194475
  70 H     1.0000    0     1.008   44.635331   28.383687   39.419687
  71 H     1.0000    0     1.008   45.863653   24.963282   44.257386
  72 H     1.0000    0     1.008   42.821194   25.700275   42.783400
  73 H     1.0000    0     1.008   44.446359   28.194714   47.243153
  74 H     1.0000    0     1.008   42.235379   29.366344   44.975482
  75 C     6.0000    0    12.011   24.471953   20.257864   44.673126
  76 C     6.0000    0    12.011   22.544433   22.393255   45.447914
  77 C     6.0000    0    12.011   23.980625   24.755412   46.676236
  78 C     6.0000    0    12.011   26.645138   24.358570   45.750270
  79 C     6.0000    0    12.011   27.041981   21.675159   44.673126
  80 H     1.0000    0     1.008   23.886138   19.653152   42.802297
  81 H     1.0000    0     1.008   24.604234   18.519316   45.750270
  82 H     1.0000    0     1.008   20.994857   21.561775   46.525057
  83 H     1.0000    0     1.008   21.618467   23.054659   43.784955
  84 H     1.0000    0     1.008   23.791652   24.679823   48.698242
  85 H     1.0000    0     1.008   23.470399   26.550652   45.844756
  86 H     1.0000    0     1.008   28.081330   24.717618   47.148667
  87 H     1.0000    0     1.008   27.004186   25.700275   44.125105
  88 H     1.0000    0     1.008   28.364789   20.409042   45.617989
  89 H     1.0000    0     1.008   27.797871   21.939720   42.802297

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.539675290443     0.00000000     0.00000000
 C      2   1   0     1.551966494484   106.64856274     0.00000000
 C      3   2   1     1.536261696457   110.15214491     2.93348788
 C      1   2   3     1.539675290443   107.76494011   353.40868404
 H      1   2   3     1.075778787670   110.82659202   226.55832043
 H      1   2   3     1.092382716817   109.05124585   118.09610649
 H      2   1   3     1.086508168400   111.24957220   238.03170205
 H      2   1   3     1.090366910723   108.23408665   120.36448257
 H      3   2   1     1.070186899565   113.90764797   237.63435296
 H      3   2   1     1.055746181618   107.22516736   128.11178897
 H      4   3   2     1.068456831135   115.72244197   234.43678511
 H      4   3   2     1.109053650641   106.63667754   128.91966783
 H      5   1   2     1.094988584415   114.60676652   133.62446181
 H      5   1   2     1.135121138910   108.56019459   254.72925532
 C     11   3   2     3.856228727656   130.60127557    75.84913420
 C     16  11   3     1.523581307315    94.15018355   309.30328240
 C     17  16  11     1.514628667364   107.65296609    65.16412883
 C     18  17  16     1.551612064918   105.43571694    11.88228879
 C     19  18  17     1.489731519436   105.45325112   334.77213085
 H     16  11   3     1.139210252763   148.98269965   124.23110911
 H     16  11   3     1.053090689352    56.36950685   197.63419200
 H     17  16  11     1.070794097854   110.60715883   307.58195813
 H     17  16  11     1.108918391948   105.58072776   185.63124624
 H     18  17  16     1.079166344916   107.63550729   254.14855053
 H     18  17  16     1.100181803158   111.25904806   136.02718256
 H     19  18  17     1.065363787633   103.15474958   215.37665787
 H     19  18  17     1.117004923892   108.43589727    96.02524125
 H     20  19  18     1.054134716248   112.24915839   258.06333813
 H     20  19  18     1.121070916579   112.85256781   148.43520855
 C     27  19  18     3.773645452344   124.56702089   215.31793323
 C     31  27  19     1.568853084263    71.12952725   116.22496958
 C     32  31  27     1.630766690854   108.13428568   151.64298671
 C     33  32  31     1.571146078504   102.80354279   356.60630403
 C     31  27  19     1.475194902377   149.78570052   209.85387871
 H     31  27  19     1.101816681667    94.60751592    11.45360568
 H     31  27  19     1.117318217877    42.52068823   268.27264962
 H     32  31  27     1.113822247937   115.56594558    36.24075833
 H     32  31  27     1.069626102898   107.56408502   276.79185119
 H     33  32  31     1.060613030280   109.59644163   243.80481230
 H     33  32  31     1.088163590643   113.75386307   123.88859282
 H     34  33  32     1.136001760562   110.82391326   235.24910951
 H     34  33  32     1.114360803331   111.22664953   123.74882336
 H     35  31  27     1.037063161047   105.18775864    35.97196083
 H     35  31  27     1.172603939956   106.76980442   155.92967512
 C     23  17  16     5.648628152038   128.06567237   253.89285438
 C     46  23  17     1.484318025222    40.38536056   331.35699256
 C     47  46  23     1.525549081479   107.58178065   341.52437910
 C     48  47  46     1.486203216253   109.49913504   333.26541544
 C     49  48  47     1.569012428249   105.03732750    13.84068367
 H     46  23  17     1.156633044660    95.50971180    85.97547183
 H     46  23  17     1.107248842853   149.63011197   306.80121407
 H     47  46  23     1.056267011697   105.44744469   221.19603780
 H     47  46  23     1.088255484709   115.75917962   103.25517954
 H     48  47  46     1.116154111223   118.15668054   212.44801988
 H     48  47  46     1.099227001124   111.84210728    89.43780079
 H     49  48  47     1.148651383145   108.46177780   251.35657117
 H     49  48  47     1.115347479488   108.41346896   133.27482363
 H     50  49  48     1.118928058456   113.79040619   239.60370989
 H     50  49  48     1.071820880558   107.08261635   118.43452357
 C     22  16  11     4.890981496591   140.23029499   269.91889429
 C     61  22  16     1.571941474738    98.88064837   341.81742835
 C     62  61  22     1.555024115569   105.27538217   337.33916747
 C     63  62  61     1.653904471244   104.45070114   340.76937785
 C     61  22  16     1.486102284501    31.35053494   224.58386065
 H     61  22  16     1.082820391385    86.01013010    93.11040120
 H     61  22  16     1.106616464725   136.44703516   198.13937557
 H     62  61  22     1.054182147449   110.66128263   221.57380533
 H     62  61  22     1.065879918190   107.83977212   100.54679660
 H     63  62  61     1.111575458527   117.53944011   225.70559848
 H     63  62  61     1.133622512127   107.62998301   102.55795599
 H     64  63  62     1.116109313643   111.24539709   260.97734467
 H     64  63  62     1.129114697451   105.82968295   142.39855809
 H     65  61  22     1.074104277992   112.05196910   204.69843114
 H     65  61  22     1.116691542011   108.46822909   325.43734764
 C     55  48  47     4.372482132611   149.78423694    45.65324420
 C     76  55  48     1.576515144234   112.71567727    97.13226602
 C     77  76  55     1.600812293806   110.98504689    12.48102682
 C     78  77  76     1.507415005896   101.73046424    19.37795118
 C     79  78  77     1.544474020500   112.03861602   345.71516772
 H     76  55  48     1.085633455638   130.69276730   234.60874807
 H     76  55  48     1.084527546907    82.21431379   336.85447888
 H     77  76  55     1.091283647820   109.45090860   241.38103884
 H     77  76  55     1.066302021005   108.53945938   130.13301156
 H     78  77  76     1.075406899736   109.31803303   258.62429653
 H     78  77  76     1.081203033662   113.72196595   129.30404835
 H     79  78  77     1.077636302284   114.32389940   221.56182755
 H     79  78  77     1.131282458098   108.46799311   102.22981609
 H     80  79  78     1.090366910723   118.88179484   243.99965764
 H     80  79  78     1.076893680917   105.67953481   126.17350364

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.909564634102     0.00000000     0.00000000
 C      2   1   0     2.932791643596   106.64856274     0.00000000
 C      3   2   1     2.903113876336   110.15214491     2.93348788
 C      1   2   3     2.909564634102   107.76494011   353.40868404
 H      1   2   3     2.032927289377   110.82659202   226.55832043
 H      1   2   3     2.064304168213   109.05124585   118.09610649
 H      2   1   3     2.053202880544   111.24957220   238.03170205
 H      2   1   3     2.060494846757   108.23408665   120.36448257
 H      3   2   1     2.022360152288   113.90764797   237.63435296
 H      3   2   1     1.995071150190   107.22516736   128.11178897
 H      4   3   2     2.019090796763   115.72244197   234.43678511
 H      4   3   2     2.095807667537   106.63667754   128.91966783
 H      5   1   2     2.069228544315   114.60676652   133.62446181
 H      5   1   2     2.145068081364   108.56019459   254.72925532
 C     11   3   2     7.287216205030   130.60127557    75.84913420
 C     16  11   3     2.879151413587    94.15018355   309.30328240
 C     17  16  11     2.862233375904   107.65296609    65.16412883
 C     18  17  16     2.932121868784   105.43571694    11.88228879
 C     19  18  17     2.815184584804   105.45325112   334.77213085
 H     16  11   3     2.152795386677   148.98269965   124.23110911
 H     16  11   3     1.990052997058    56.36950685   197.63419200
 H     17  16  11     2.023507590764   110.60715883   307.58195813
 H     17  16  11     2.095552065650   105.58072776   185.63124624
 H     18  17  16     2.039328844837   107.63550729   254.14855053
 H     18  17  16     2.079042305492   111.25904806   136.02718256
 H     19  18  17     2.013245791624   103.15474958   215.37665787
 H     19  18  17     2.110833396398   108.43589727    96.02524125
 H     20  19  18     1.992025921968   112.24915839   258.06333813
 H     20  19  18     2.118517009039   112.85256781   148.43520855
 C     27  19  18     7.131156431448   124.56702089   215.31793323
 C     31  27  19     2.964702673614    71.12952725   116.22496958
 C     32  31  27     3.081702434036   108.13428568   151.64298671
 C     33  32  31     2.969035804758   102.80354279   356.60630403
 C     31  27  19     2.787714359650   149.78570052   209.85387871
 H     31  27  19     2.082131778137    94.60751592    11.45360568
 H     31  27  19     2.111425436229    42.52068823   268.27264962
 H     32  31  27     2.104819010470   115.56594558    36.24075833
 H     32  31  27     2.021300400170   107.56408502   276.79185119
 H     33  32  31     2.004268161298   109.59644163   243.80481230
 H     33  32  31     2.056331175219   113.75386307   123.88859282
 H     34  33  32     2.146732215115   110.82391326   235.24910951
 H     34  33  32     2.105836732672   111.22664953   123.74882336
 H     35  31  27     1.959765357957   105.18775864    35.97196083
 H     35  31  27     2.215900310074   106.76980442   155.92967512
 C     23  17  16    10.674360239710   128.06567237   253.89285438
 C     46  23  17     2.804954563313    40.38536056   331.35699256
 C     47  46  23     2.882869967850   107.58178065   341.52437910
 C     48  47  46     2.808517058071   109.49913504   333.26541544
 C     49  48  47     2.965003790109   105.03732750    13.84068367
 H     46  23  17     2.185719691851    95.50971180    85.97547183
 H     46  23  17     2.092397075094   149.63011197   306.80121407
 H     47  46  23     1.996055376403   105.44744469   221.19603780
 H     47  46  23     2.056504829838   115.75917962   103.25517954
 H     48  47  46     2.109225593462   118.15668054   212.44801988
 H     48  47  46     2.077237991136   111.84210728    89.43780079
 H     49  48  47     2.170636537493   108.46177780   251.35657117
 H     49  48  47     2.107701280391   108.41346896   133.27482363
 H     50  49  48     2.114467594042   113.79040619   239.60370989
 H     50  49  48     2.025447928873   107.08261635   118.43452357
 C     22  16  11     9.242615554634   140.23029499   269.91889429
 C     61  22  16     2.970538885806    98.88064837   341.81742835
 C     62  61  22     2.938569710068   105.27538217   337.33916747
 C     63  62  61     3.125426502318   104.45070114   340.76937785
 C     61  22  16     2.808326324702    31.35053494   224.58386065
 H     61  22  16     2.046233991944    86.01013010    93.11040120
 H     61  22  16     2.091202053618   136.44703516   198.13937557
 H     62  61  22     1.992115553947   110.66128263   221.57380533
 H     62  61  22     2.014221137025   107.83977212   100.54679660
 H     63  62  61     2.100573193804   117.53944011   225.70559848
 H     63  62  61     2.142236087167   107.62998301   102.55795599
 H     64  63  62     2.109140938304   111.24539709   260.97734467
 H     64  63  62     2.133717551968   105.82968295   142.39855809
 H     65  61  22     2.029762924677   112.05196910   204.69843114
 H     65  61  22     2.110241190468   108.46822909   325.43734764
 C     55  48  47     8.262793756098   149.78423694    45.65324420
 C     76  55  48     2.979181868582   112.71567727    97.13226602
 C     77  76  55     3.025096827107   110.98504689    12.48102682
 C     78  77  76     2.848601531306   101.73046424    19.37795118
 C     79  78  77     2.918632919702   112.03861602   345.71516772
 H     76  55  48     2.051549912978   130.69276730   234.60874807
 H     76  55  48     2.049460048348    82.21431379   336.85447888
 H     77  76  55     2.062227228807   109.45090860   241.38103884
 H     77  76  55     2.015018795747   108.53945938   130.13301156
 H     78  77  76     2.032224523031   109.31803303   258.62429653
 H     78  77  76     2.043177628786   113.72196595   129.30404835
 H     79  78  77     2.036437483288   114.32389940   221.56182755
 H     79  78  77     2.137814025914   108.46799311   102.22981609
 H     80  79  78     2.060494846757   118.88179484   243.99965764
 H     80  79  78     2.035034132284   105.67953481   126.17350364

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     74942
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    136277
          la=0 lb=0:  26545 shell pairs
          la=1 lb=0:  23850 shell pairs
          la=1 lb=1:   5404 shell pairs
          la=2 lb=0:   8534 shell pairs
          la=2 lb=1:   3734 shell pairs
          la=2 lb=2:    658 shell pairs
          la=3 lb=0:   3882 shell pairs
          la=3 lb=1:   1676 shell pairs
          la=3 lb=2:    538 shell pairs
          la=3 lb=3:    121 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2807.206895478195 Eh

SHARK setup successfully completed in   3.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 110.6 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            ....   2807.2068954782 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.062e-05
Time for diagonalization                   ...    0.274 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.239 sec
Total time needed                          ...    0.525 sec

Time for model grid setup =    1.056 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.2 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                  ...    47060
Total number of batches                      ...      791
Average number of points per batch           ...       59
Average number of grid points per atom       ...      523
UseSFitting                                  ... on

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

Total number of grid points                  ...    95855
Total number of batches                      ...     1538
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1065
UseSFitting                                  ... on

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

Total number of grid points                  ...   206904
Total number of batches                      ...     3278
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2299
UseSFitting                                  ... on

Time for X-Grid setup             =    4.264 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4218358855   0.000000000000 0.03325486  0.00041250  0.2271198 0.7000
  1  -1170.0657637021  -0.643927816579 0.02469094  0.00033036  0.1632501 0.7000
                               ***Turning on DIIS***
  2  -1170.4452709260  -0.379507223899 0.01716862  0.00021941  0.1209720 0.7000
  3  -1174.7792857035  -4.334014777535 0.04196526  0.00047033  0.0891106 0.0000
  4  -1171.0031135495   3.776172154021 0.00531179  0.00008739  0.0080139 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  -1171.25049412  -0.2473805675  0.001025  0.001025  0.002193  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22117764   0.0293164779  0.000365  0.000448  0.002255  0.000033
  7  -1171.22130892  -0.0001312779  0.000146  0.000284  0.000923  0.000014
  8  -1171.22132901  -0.0000200937  0.000064  0.000043  0.000222  0.000003
  9  -1171.22133026  -0.0000012513  0.000014  0.000012  0.000040  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.454868013 Eh
New exchange energy                            =   -177.455063024 Eh
Exchange energy change after final integration =     -0.000195011 Eh
Total energy after final integration           =  -1171.221525274 Eh
Final COS-X integration done in                =    37.875 sec

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

Total Energy       :        -1171.22152527 Eh          -31870.55797 eV

Components:
Nuclear Repulsion  :         2807.20689548 Eh           76387.98312 eV
Electronic Energy  :        -3978.42842075 Eh         -108258.54109 eV
One Electron Energy:        -7167.32882766 Eh         -195032.93268 eV
Two Electron Energy:         3188.90040691 Eh           86774.39160 eV
Max COSX asymmetry :            0.00000491 Eh               0.00013 eV

Virial components:
Potential Energy   :        -2341.51462182 Eh          -63715.85211 eV
Kinetic Energy     :         1170.29309654 Eh           31845.29414 eV
Virial Ratio       :            2.00079333


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

  Last Energy change         ...   -1.2597e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.6653e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.9953e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6269e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5017e-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     -11.226376      -305.4852 
   1   2.0000     -11.223325      -305.4022 
   2   2.0000     -11.221249      -305.3457 
   3   2.0000     -11.220904      -305.3363 
   4   2.0000     -11.218807      -305.2792 
   5   2.0000     -11.218214      -305.2631 
   6   2.0000     -11.215361      -305.1855 
   7   2.0000     -11.215222      -305.1817 
   8   2.0000     -11.214793      -305.1700 
   9   2.0000     -11.212640      -305.1114 
  10   2.0000     -11.211808      -305.0888 
  11   2.0000     -11.211683      -305.0854 
  12   2.0000     -11.210915      -305.0645 
  13   2.0000     -11.210264      -305.0468 
  14   2.0000     -11.210154      -305.0438 
  15   2.0000     -11.209545      -305.0272 
  16   2.0000     -11.209128      -305.0159 
  17   2.0000     -11.208996      -305.0123 
  18   2.0000     -11.208870      -305.0088 
  19   2.0000     -11.206422      -304.9422 
  20   2.0000     -11.205529      -304.9179 
  21   2.0000     -11.204067      -304.8782 
  22   2.0000     -11.203825      -304.8716 
  23   2.0000     -11.203781      -304.8704 
  24   2.0000     -11.203311      -304.8576 
  25   2.0000     -11.203101      -304.8519 
  26   2.0000     -11.202721      -304.8415 
  27   2.0000     -11.201065      -304.7965 
  28   2.0000     -11.200767      -304.7884 
  29   2.0000     -11.198155      -304.7173 
  30   2.0000      -1.119447       -30.4617 
  31   2.0000      -1.112697       -30.2780 
  32   2.0000      -1.104227       -30.0476 
  33   2.0000      -1.100287       -29.9403 
  34   2.0000      -1.099883       -29.9293 
  35   2.0000      -1.099283       -29.9130 
  36   2.0000      -0.969908       -26.3925 
  37   2.0000      -0.967497       -26.3269 
  38   2.0000      -0.966112       -26.2892 
  39   2.0000      -0.965912       -26.2838 
  40   2.0000      -0.964646       -26.2494 
  41   2.0000      -0.962253       -26.1842 
  42   2.0000      -0.959404       -26.1067 
  43   2.0000      -0.957680       -26.0598 
  44   2.0000      -0.949049       -25.8249 
  45   2.0000      -0.948870       -25.8201 
  46   2.0000      -0.945120       -25.7180 
  47   2.0000      -0.942034       -25.6340 
  48   2.0000      -0.781359       -21.2619 
  49   2.0000      -0.780916       -21.2498 
  50   2.0000      -0.778296       -21.1785 
  51   2.0000      -0.775179       -21.0937 
  52   2.0000      -0.774658       -21.0795 
  53   2.0000      -0.769778       -20.9467 
  54   2.0000      -0.769690       -20.9443 
  55   2.0000      -0.763489       -20.7756 
  56   2.0000      -0.761676       -20.7263 
  57   2.0000      -0.757524       -20.6133 
  58   2.0000      -0.756523       -20.5860 
  59   2.0000      -0.753062       -20.4919 
  60   2.0000      -0.663650       -18.0588 
  61   2.0000      -0.654819       -17.8185 
  62   2.0000      -0.651983       -17.7414 
  63   2.0000      -0.649589       -17.6762 
  64   2.0000      -0.648460       -17.6455 
  65   2.0000      -0.648033       -17.6339 
  66   2.0000      -0.643752       -17.5174 
  67   2.0000      -0.640905       -17.4399 
  68   2.0000      -0.636951       -17.3323 
  69   2.0000      -0.632090       -17.2000 
  70   2.0000      -0.631818       -17.1926 
  71   2.0000      -0.629726       -17.1357 
  72   2.0000      -0.581638       -15.8272 
  73   2.0000      -0.580017       -15.7831 
  74   2.0000      -0.578350       -15.7377 
  75   2.0000      -0.575381       -15.6569 
  76   2.0000      -0.573094       -15.5947 
  77   2.0000      -0.571585       -15.5536 
  78   2.0000      -0.564911       -15.3720 
  79   2.0000      -0.563886       -15.3441 
  80   2.0000      -0.560347       -15.2478 
  81   2.0000      -0.559129       -15.2147 
  82   2.0000      -0.558717       -15.2035 
  83   2.0000      -0.558389       -15.1945 
  84   2.0000      -0.495873       -13.4934 
  85   2.0000      -0.494723       -13.4621 
  86   2.0000      -0.486968       -13.2511 
  87   2.0000      -0.485571       -13.2130 
  88   2.0000      -0.485012       -13.1978 
  89   2.0000      -0.481761       -13.1094 
  90   2.0000      -0.479946       -13.0600 
  91   2.0000      -0.477751       -13.0003 
  92   2.0000      -0.476899       -12.9771 
  93   2.0000      -0.474658       -12.9161 
  94   2.0000      -0.473508       -12.8848 
  95   2.0000      -0.472787       -12.8652 
  96   2.0000      -0.471695       -12.8355 
  97   2.0000      -0.468042       -12.7361 
  98   2.0000      -0.466694       -12.6994 
  99   2.0000      -0.462095       -12.5742 
 100   2.0000      -0.461521       -12.5586 
 101   2.0000      -0.459351       -12.4996 
 102   2.0000      -0.459020       -12.4906 
 103   2.0000      -0.453344       -12.3361 
 104   2.0000      -0.453328       -12.3357 
 105   2.0000      -0.451896       -12.2967 
 106   2.0000      -0.449750       -12.2383 
 107   2.0000      -0.448048       -12.1920 
 108   2.0000      -0.447229       -12.1697 
 109   2.0000      -0.444834       -12.1045 
 110   2.0000      -0.442437       -12.0393 
 111   2.0000      -0.441254       -12.0071 
 112   2.0000      -0.439127       -11.9493 
 113   2.0000      -0.438534       -11.9331 
 114   2.0000      -0.437159       -11.8957 
 115   2.0000      -0.435510       -11.8508 
 116   2.0000      -0.434268       -11.8170 
 117   2.0000      -0.430963       -11.7271 
 118   2.0000      -0.429527       -11.6880 
 119   2.0000      -0.427941       -11.6449 
 120   0.0000       0.101727         2.7681 
 121   0.0000       0.117860         3.2071 
 122   0.0000       0.120283         3.2731 
 123   0.0000       0.128075         3.4851 
 124   0.0000       0.134204         3.6519 
 125   0.0000       0.137226         3.7341 
 126   0.0000       0.145529         3.9600 
 127   0.0000       0.149064         4.0562 
 128   0.0000       0.154021         4.1911 
 129   0.0000       0.154682         4.2091 
 130   0.0000       0.160706         4.3730 
 131   0.0000       0.161818         4.4033 
 132   0.0000       0.163763         4.4562 
 133   0.0000       0.170987         4.6528 
 134   0.0000       0.171992         4.6801 
 135   0.0000       0.173722         4.7272 
 136   0.0000       0.177291         4.8243 
 137   0.0000       0.180750         4.9185 
 138   0.0000       0.181768         4.9462 
 139   0.0000       0.184554         5.0220 
 140   0.0000       0.186593         5.0775 
 141   0.0000       0.186978         5.0879 
 142   0.0000       0.189928         5.1682 
 143   0.0000       0.193647         5.2694 
 144   0.0000       0.195357         5.3159 
 145   0.0000       0.196102         5.3362 
 146   0.0000       0.198946         5.4136 
 147   0.0000       0.201164         5.4740 
 148   0.0000       0.203368         5.5339 
 149   0.0000       0.209753         5.7077 
 150   0.0000       0.210751         5.7348 
 151   0.0000       0.213606         5.8125 
 152   0.0000       0.216204         5.8832 
 153   0.0000       0.217155         5.9091 
 154   0.0000       0.218726         5.9518 
 155   0.0000       0.224962         6.1215 
 156   0.0000       0.226026         6.1505 
 157   0.0000       0.230983         6.2854 
 158   0.0000       0.232944         6.3387 
 159   0.0000       0.237901         6.4736 
 160   0.0000       0.241326         6.5668 
 161   0.0000       0.246673         6.7123 
 162   0.0000       0.249156         6.7799 
 163   0.0000       0.254250         6.9185 
 164   0.0000       0.255393         6.9496 
 165   0.0000       0.259019         7.0483 
 166   0.0000       0.260840         7.0978 
 167   0.0000       0.265045         7.2122 
 168   0.0000       0.265675         7.2294 
 169   0.0000       0.268570         7.3082 
 170   0.0000       0.271060         7.3759 
 171   0.0000       0.272951         7.4274 
 172   0.0000       0.275439         7.4951 
 173   0.0000       0.278674         7.5831 
 174   0.0000       0.280578         7.6349 
 175   0.0000       0.281614         7.6631 
 176   0.0000       0.283153         7.7050 
 177   0.0000       0.285669         7.7735 
 178   0.0000       0.286292         7.7904 
 179   0.0000       0.288280         7.8445 
 180   0.0000       0.290758         7.9119 
 181   0.0000       0.293142         7.9768 
 182   0.0000       0.296326         8.0634 
 183   0.0000       0.298480         8.1221 
 184   0.0000       0.301443         8.2027 
 185   0.0000       0.302958         8.2439 
 186   0.0000       0.304380         8.2826 
 187   0.0000       0.306783         8.3480 
 188   0.0000       0.308703         8.4002 
 189   0.0000       0.310912         8.4603 
 190   0.0000       0.312972         8.5164 
 191   0.0000       0.317460         8.6385 
 192   0.0000       0.320293         8.7156 
 193   0.0000       0.321765         8.7557 
 194   0.0000       0.325397         8.8545 
 195   0.0000       0.326554         8.8860 
 196   0.0000       0.328358         8.9351 
 197   0.0000       0.330554         8.9948 
 198   0.0000       0.333986         9.0882 
 199   0.0000       0.335778         9.1370 
 200   0.0000       0.336518         9.1571 
 201   0.0000       0.341748         9.2994 
 202   0.0000       0.344269         9.3680 
 203   0.0000       0.346029         9.4159 
 204   0.0000       0.350483         9.5371 
 205   0.0000       0.355888         9.6842 
 206   0.0000       0.356333         9.6963 
 207   0.0000       0.360265         9.8033 
 208   0.0000       0.362591         9.8666 
 209   0.0000       0.363393         9.8884 
 210   0.0000       0.369518        10.0551 
 211   0.0000       0.373201        10.1553 
 212   0.0000       0.374240        10.1836 
 213   0.0000       0.378076        10.2880 
 214   0.0000       0.382793        10.4163 
 215   0.0000       0.385002        10.4764 
 216   0.0000       0.386291        10.5115 
 217   0.0000       0.389293        10.5932 
 218   0.0000       0.393922        10.7192 
 219   0.0000       0.395844        10.7715 
 220   0.0000       0.397879        10.8268 
 221   0.0000       0.401387        10.9223 
 222   0.0000       0.404149        10.9975 
 223   0.0000       0.407774        11.0961 
 224   0.0000       0.412278        11.2187 
 225   0.0000       0.417715        11.3666 
 226   0.0000       0.419332        11.4106 
 227   0.0000       0.421195        11.4613 
 228   0.0000       0.422588        11.4992 
 229   0.0000       0.427894        11.6436 
 230   0.0000       0.429694        11.6926 
 231   0.0000       0.433402        11.7935 
 232   0.0000       0.442746        12.0477 
 233   0.0000       0.448079        12.1929 
 234   0.0000       0.451611        12.2890 
 235   0.0000       0.453318        12.3354 
 236   0.0000       0.457580        12.4514 
 237   0.0000       0.462357        12.5814 
 238   0.0000       0.463185        12.6039 
 239   0.0000       0.473840        12.8939 
 240   0.0000       0.475553        12.9404 
 241   0.0000       0.477805        13.0017 
 242   0.0000       0.482640        13.1333 
 243   0.0000       0.490867        13.3572 
 244   0.0000       0.492909        13.4127 
 245   0.0000       0.493528        13.4296 
 246   0.0000       0.496408        13.5079 
 247   0.0000       0.501237        13.6394 
 248   0.0000       0.504262        13.7217 
 249   0.0000       0.508779        13.8446 
 250   0.0000       0.510418        13.8892 
 251   0.0000       0.512509        13.9461 
 252   0.0000       0.517321        14.0770 
 253   0.0000       0.518386        14.1060 
 254   0.0000       0.521886        14.2012 
 255   0.0000       0.523046        14.2328 
 256   0.0000       0.525954        14.3119 
 257   0.0000       0.529236        14.4013 
 258   0.0000       0.534850        14.5540 
 259   0.0000       0.537120        14.6158 
 260   0.0000       0.539496        14.6804 
 261   0.0000       0.541828        14.7439 
 262   0.0000       0.543666        14.7939 
 263   0.0000       0.545729        14.8500 
 264   0.0000       0.549133        14.9427 
 265   0.0000       0.550117        14.9694 
 266   0.0000       0.551189        14.9986 
 267   0.0000       0.554154        15.0793 
 268   0.0000       0.555847        15.1254 
 269   0.0000       0.558273        15.1914 
 270   0.0000       0.559343        15.2205 
 271   0.0000       0.559809        15.2332 
 272   0.0000       0.562767        15.3137 
 273   0.0000       0.567099        15.4316 
 274   0.0000       0.568530        15.4705 
 275   0.0000       0.571645        15.5552 
 276   0.0000       0.573346        15.6015 
 277   0.0000       0.574665        15.6374 
 278   0.0000       0.578474        15.7411 
 279   0.0000       0.579760        15.7761 
 280   0.0000       0.581669        15.8280 
 281   0.0000       0.582923        15.8621 
 282   0.0000       0.584078        15.8936 
 283   0.0000       0.588310        16.0087 
 284   0.0000       0.589800        16.0493 
 285   0.0000       0.590927        16.0799 
 286   0.0000       0.592853        16.1323 
 287   0.0000       0.594125        16.1670 
 288   0.0000       0.594950        16.1894 
 289   0.0000       0.596309        16.2264 
 290   0.0000       0.597808        16.2672 
 291   0.0000       0.600821        16.3492 
 292   0.0000       0.602896        16.4056 
 293   0.0000       0.604167        16.4402 
 294   0.0000       0.606009        16.4903 
 295   0.0000       0.610004        16.5991 
 296   0.0000       0.610623        16.6159 
 297   0.0000       0.613575        16.6962 
 298   0.0000       0.616064        16.7640 
 299   0.0000       0.618118        16.8199 
 300   0.0000       0.621254        16.9052 
 301   0.0000       0.623884        16.9767 
 302   0.0000       0.625896        17.0315 
 303   0.0000       0.627993        17.0885 
 304   0.0000       0.628998        17.1159 
 305   0.0000       0.631751        17.1908 
 306   0.0000       0.634627        17.2691 
 307   0.0000       0.636557        17.3216 
 308   0.0000       0.639846        17.4111 
 309   0.0000       0.640591        17.4314 
 310   0.0000       0.642142        17.4736 
 311   0.0000       0.645907        17.5760 
 312   0.0000       0.647935        17.6312 
 313   0.0000       0.649934        17.6856 
 314   0.0000       0.654162        17.8007 
 315   0.0000       0.654485        17.8094 
 316   0.0000       0.655290        17.8313 
 317   0.0000       0.656290        17.8586 
 318   0.0000       0.660279        17.9671 
 319   0.0000       0.660946        17.9853 
 320   0.0000       0.664949        18.0942 
 321   0.0000       0.668994        18.2043 
 322   0.0000       0.673993        18.3403 
 323   0.0000       0.676621        18.4118 
 324   0.0000       0.677035        18.4231 
 325   0.0000       0.679677        18.4950 
 326   0.0000       0.685121        18.6431 
 327   0.0000       0.688134        18.7251 
 328   0.0000       0.693404        18.8685 
 329   0.0000       0.693804        18.8794 
 330   0.0000       0.696861        18.9626 
 331   0.0000       0.701416        19.0865 
 332   0.0000       0.702167        19.1069 
 333   0.0000       0.703977        19.1562 
 334   0.0000       0.708165        19.2701 
 335   0.0000       0.710485        19.3333 
 336   0.0000       0.711466        19.3600 
 337   0.0000       0.713916        19.4266 
 338   0.0000       0.715307        19.4645 
 339   0.0000       0.716716        19.5028 
 340   0.0000       0.720941        19.6178 
 341   0.0000       0.726149        19.7595 
 342   0.0000       0.728739        19.8300 
 343   0.0000       0.732601        19.9351 
 344   0.0000       0.733655        19.9638 
 345   0.0000       0.737179        20.0597 
 346   0.0000       0.740432        20.1482 
 347   0.0000       0.741750        20.1841 
 348   0.0000       0.744788        20.2667 
 349   0.0000       0.750721        20.4282 
 350   0.0000       0.752707        20.4822 
 351   0.0000       0.757572        20.6146 
 352   0.0000       0.758412        20.6374 
 353   0.0000       0.760625        20.6977 
 354   0.0000       0.767322        20.8799 
 355   0.0000       0.771980        21.0066 
 356   0.0000       0.773707        21.0536 
 357   0.0000       0.779638        21.2150 
 358   0.0000       0.783650        21.3242 
 359   0.0000       0.785661        21.3789 
 360   0.0000       0.799443        21.7539 
 361   0.0000       0.805397        21.9160 
 362   0.0000       0.813149        22.1269 
 363   0.0000       0.814689        22.1688 
 364   0.0000       0.821562        22.3558 
 365   0.0000       0.825055        22.4509 
 366   0.0000       0.827012        22.5041 
 367   0.0000       0.835510        22.7354 
 368   0.0000       0.837264        22.7831 
 369   0.0000       0.841533        22.8993 
 370   0.0000       0.844130        22.9700 
 371   0.0000       0.849660        23.1204 
 372   0.0000       0.851814        23.1790 
 373   0.0000       0.855919        23.2907 
 374   0.0000       0.856433        23.3047 
 375   0.0000       0.860870        23.4255 
 376   0.0000       0.867793        23.6139 
 377   0.0000       0.870721        23.6935 
 378   0.0000       0.876885        23.8613 
 379   0.0000       0.879728        23.9386 
 380   0.0000       0.886295        24.1173 
 381   0.0000       0.890971        24.2446 
 382   0.0000       0.895470        24.3670 
 383   0.0000       0.904273        24.6065 
 384   0.0000       0.915027        24.8991 
 385   0.0000       0.919255        25.0142 
 386   0.0000       0.925925        25.1957 
 387   0.0000       0.931283        25.3415 
 388   0.0000       0.937499        25.5106 
 389   0.0000       0.939868        25.5751 
 390   0.0000       0.944498        25.7011 
 391   0.0000       0.950624        25.8678 
 392   0.0000       0.959064        26.0975 
 393   0.0000       0.966976        26.3128 
 394   0.0000       0.978850        26.6359 
 395   0.0000       0.999056        27.1857 
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 847   0.0000       3.098810        84.3229 
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 1056   0.0000       4.005298       108.9897 
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 1066   0.0000       4.058990       110.4507 
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 1069   0.0000       4.100054       111.5681 
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 1074   0.0000       4.131893       112.4345 
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 1077   0.0000       4.141536       112.6969 
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 1079   0.0000       4.147894       112.8699 
 1080   0.0000       4.164985       113.3350 
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 1086   0.0000       4.190711       114.0351 
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 1091   0.0000       4.208661       114.5235 
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 1123   0.0000       4.343087       118.1814 
 1124   0.0000       4.349542       118.3570 
 1125   0.0000       4.360297       118.6497 
 1126   0.0000       4.370559       118.9290 
 1127   0.0000       4.378635       119.1487 
 1128   0.0000       4.380524       119.2001 
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 1130   0.0000       4.396944       119.6469 
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 1133   0.0000       4.403626       119.8288 
 1134   0.0000       4.405549       119.8811 
 1135   0.0000       4.410844       120.0252 
 1136   0.0000       4.427513       120.4787 
 1137   0.0000       4.432623       120.6178 
 1138   0.0000       4.433908       120.6528 
 1139   0.0000       4.436036       120.7107 
 1140   0.0000       4.469461       121.6202 
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 1147   0.0000       4.506200       122.6199 
 1148   0.0000       4.509272       122.7035 
 1149   0.0000       4.514307       122.8405 
 1150   0.0000       4.525030       123.1323 
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 1153   0.0000       4.540326       123.5486 
 1154   0.0000       4.557808       124.0243 
 1155   0.0000       4.560202       124.0894 
 1156   0.0000       4.564412       124.2040 
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 1158   0.0000       4.580144       124.6321 
 1159   0.0000       4.584439       124.7489 
 1160   0.0000       4.590517       124.9143 
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 1164   0.0000       4.601364       125.2095 
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 1167   0.0000       4.624852       125.8486 
 1168   0.0000       4.631509       126.0298 
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 1178   0.0000       4.705457       128.0420 
 1179   0.0000       4.707571       128.0995 
 1180   0.0000       4.717081       128.3583 
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 1185   0.0000       4.752469       129.3213 
 1186   0.0000       4.756253       129.4242 
 1187   0.0000       4.758601       129.4881 
 1188   0.0000       4.760965       129.5524 
 1189   0.0000       4.772653       129.8705 
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 1195   0.0000       4.821047       131.1874 
 1196   0.0000       4.843906       131.8094 
 1197   0.0000       4.852851       132.0528 
 1198   0.0000       4.856282       132.1462 
 1199   0.0000       4.858816       132.2151 
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 1203   0.0000       4.902275       133.3977 
 1204   0.0000       4.910448       133.6201 
 1205   0.0000       4.932544       134.2213 
 1206   0.0000       4.954946       134.8309 
 1207   0.0000       4.966715       135.1512 
 1208   0.0000       4.982479       135.5802 
 1209   0.0000       4.987201       135.7087 
 1210   0.0000       4.991153       135.8162 
 1211   0.0000       5.005162       136.1974 
 1212   0.0000       5.035023       137.0099 
 1213   0.0000       5.039218       137.1241 
 1214   0.0000       5.049343       137.3996 
 1215   0.0000       5.065121       137.8290 
 1216   0.0000       5.075401       138.1087 
 1217   0.0000       5.083637       138.3328 
 1218   0.0000       5.103211       138.8654 
 1219   0.0000       5.117008       139.2409 
 1220   0.0000       5.135473       139.7433 
 1221   0.0000       5.163310       140.5008 
 1222   0.0000       5.174090       140.7942 
 1223   0.0000       5.179797       140.9494 
 1224   0.0000       5.195497       141.3766 
 1225   0.0000       5.197537       141.4322 
 1226   0.0000       5.208526       141.7312 
 1227   0.0000       5.209281       141.7517 
 1228   0.0000       5.218077       141.9911 
 1229   0.0000       5.219701       142.0353 
 1230   0.0000       5.224381       142.1626 
 1231   0.0000       5.226370       142.2168 
 1232   0.0000       5.238827       142.5557 
 1233   0.0000       5.239669       142.5786 
 1234   0.0000       5.249716       142.8520 
 1235   0.0000       5.254210       142.9743 
 1236   0.0000       5.266303       143.3034 
 1237   0.0000       5.271540       143.4459 
 1238   0.0000       5.288003       143.8939 
 1239   0.0000       5.299411       144.2043 
 1240   0.0000       5.302413       144.2860 
 1241   0.0000       5.306770       144.4046 
 1242   0.0000       5.318611       144.7268 
 1243   0.0000       5.324250       144.8802 
 1244   0.0000       5.330411       145.0479 
 1245   0.0000       5.353877       145.6864 
 1246   0.0000       5.356798       145.7659 
 1247   0.0000       5.361650       145.8979 
 1248   0.0000       5.378075       146.3449 
 1249   0.0000       5.379340       146.3793 
 1250   0.0000       5.390658       146.6873 
 1251   0.0000       5.393951       146.7769 
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 1253   0.0000       5.411354       147.2504 
 1254   0.0000       5.421929       147.5382 
 1255   0.0000       5.426198       147.6544 
 1256   0.0000       5.430413       147.7691 
 1257   0.0000       5.435166       147.8984 
 1258   0.0000       5.445357       148.1757 
 1259   0.0000       5.476521       149.0237 
 1260   0.0000      23.214519       631.6992 
 1261   0.0000      23.263405       633.0294 
 1262   0.0000      23.276759       633.3928 
 1263   0.0000      23.299028       633.9988 
 1264   0.0000      23.321880       634.6206 
 1265   0.0000      23.408869       636.9877 
 1266   0.0000      23.459458       638.3643 
 1267   0.0000      23.506004       639.6309 
 1268   0.0000      23.536464       640.4597 
 1269   0.0000      23.556550       641.0063 
 1270   0.0000      23.567054       641.2921 
 1271   0.0000      23.568965       641.3441 
 1272   0.0000      23.570256       641.3793 
 1273   0.0000      23.589049       641.8907 
 1274   0.0000      23.593315       642.0067 
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 1276   0.0000      23.613811       642.5645 
 1277   0.0000      23.644498       643.3995 
 1278   0.0000      23.658837       643.7897 
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 1280   0.0000      23.681692       644.4116 
 1281   0.0000      23.692961       644.7182 
 1282   0.0000      23.696720       644.8205 
 1283   0.0000      23.704913       645.0435 
 1284   0.0000      23.717632       645.3896 
 1285   0.0000      23.720897       645.4784 
 1286   0.0000      23.732688       645.7993 
 1287   0.0000      23.741562       646.0408 
 1288   0.0000      23.765886       646.7026 
 1289   0.0000      23.805976       647.7935 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.166586
   1 C :   -0.173723
   2 C :   -0.167005
   3 C :   -0.183510
   4 C :   -0.134081
   5 H :    0.087500
   6 H :    0.080097
   7 H :    0.082856
   8 H :    0.079574
   9 H :    0.078440
  10 H :    0.076381
  11 H :    0.086807
  12 H :    0.081512
  13 H :    0.092942
  14 H :    0.080147
  15 C :   -0.144785
  16 C :   -0.162875
  17 C :   -0.181380
  18 C :   -0.100017
  19 C :   -0.195407
  20 H :    0.087797
  21 H :    0.069007
  22 H :    0.078617
  23 H :    0.081214
  24 H :    0.071691
  25 H :    0.082089
  26 H :    0.072462
  27 H :    0.083006
  28 H :    0.082244
  29 H :    0.076203
  30 C :   -0.188960
  31 C :   -0.195774
  32 C :   -0.145848
  33 C :   -0.201779
  34 C :   -0.100911
  35 H :    0.077243
  36 H :    0.086071
  37 H :    0.080081
  38 H :    0.087124
  39 H :    0.079228
  40 H :    0.094935
  41 H :    0.086232
  42 H :    0.083411
  43 H :    0.079799
  44 H :    0.079184
  45 C :   -0.196648
  46 C :   -0.093901
  47 C :   -0.167338
  48 C :   -0.189637
  49 C :   -0.157940
  50 H :    0.079356
  51 H :    0.090710
  52 H :    0.071049
  53 H :    0.081183
  54 H :    0.069173
  55 H :    0.073946
  56 H :    0.076572
  57 H :    0.084092
  58 H :    0.095813
  59 H :    0.080822
  60 C :   -0.195696
  61 C :   -0.123850
  62 C :   -0.204435
  63 C :   -0.178300
  64 C :   -0.126284
  65 H :    0.079392
  66 H :    0.080639
  67 H :    0.080809
  68 H :    0.088899
  69 H :    0.090165
  70 H :    0.088573
  71 H :    0.092100
  72 H :    0.079503
  73 H :    0.085962
  74 H :    0.061683
  75 C :   -0.162959
  76 C :   -0.193798
  77 C :   -0.116864
  78 C :   -0.175110
  79 C :   -0.173673
  80 H :    0.077910
  81 H :    0.092778
  82 H :    0.086928
  83 H :    0.084521
  84 H :    0.085248
  85 H :    0.083510
  86 H :    0.082499
  87 H :    0.076879
  88 H :    0.082595
  89 H :    0.071872
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.243728
   1 C :   -0.233759
   2 C :   -0.242989
   3 C :   -0.240721
   4 C :   -0.231754
   5 H :    0.117263
   6 H :    0.119954
   7 H :    0.117773
   8 H :    0.119944
   9 H :    0.115839
  10 H :    0.113479
  11 H :    0.112598
  12 H :    0.123039
  13 H :    0.120382
  14 H :    0.132202
  15 C :   -0.241199
  16 C :   -0.244288
  17 C :   -0.238852
  18 C :   -0.239260
  19 C :   -0.261915
  20 H :    0.131942
  21 H :    0.117119
  22 H :    0.121652
  23 H :    0.128943
  24 H :    0.119101
  25 H :    0.119602
  26 H :    0.119857
  27 H :    0.128466
  28 H :    0.113033
  29 H :    0.126915
  30 C :   -0.260261
  31 C :   -0.220996
  32 C :   -0.218452
  33 C :   -0.244295
  34 C :   -0.259363
  35 H :    0.123650
  36 H :    0.123358
  37 H :    0.117391
  38 H :    0.110080
  39 H :    0.111134
  40 H :    0.112391
  41 H :    0.123183
  42 H :    0.122086
  43 H :    0.119291
  44 H :    0.139735
  45 C :   -0.238971
  46 C :   -0.259785
  47 C :   -0.264497
  48 C :   -0.254542
  49 C :   -0.217084
  50 H :    0.126081
  51 H :    0.121308
  52 H :    0.122127
  53 H :    0.124306
  54 H :    0.127561
  55 H :    0.126714
  56 H :    0.124785
  57 H :    0.124817
  58 H :    0.120960
  59 H :    0.115747
  60 C :   -0.249545
  61 C :   -0.230446
  62 C :   -0.225554
  63 C :   -0.226622
  64 C :   -0.266789
  65 H :    0.120840
  66 H :    0.123022
  67 H :    0.115418
  68 H :    0.115428
  69 H :    0.117654
  70 H :    0.120570
  71 H :    0.117028
  72 H :    0.123248
  73 H :    0.118833
  74 H :    0.127602
  75 C :   -0.232842
  76 C :   -0.223501
  77 C :   -0.229459
  78 C :   -0.255616
  79 C :   -0.243930
  80 H :    0.118543
  81 H :    0.113329
  82 H :    0.113893
  83 H :    0.115814
  84 H :    0.116925
  85 H :    0.124607
  86 H :    0.117148
  87 H :    0.130586
  88 H :    0.117621
  89 H :    0.117096

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771177  s :     2.771177
      pz      :     1.016760  p :     3.032720
      px      :     1.006490
      py      :     1.009469
      dz2     :     0.100983  d :     0.399549
      dxz     :     0.037408
      dyz     :     0.074676
      dx2y2   :     0.100279
      dxy     :     0.086203
      f0      :     0.004536  f :     0.040283
      f+1     :     0.002964
      f-1     :     0.006242
      f+2     :     0.005135
      f-2     :     0.008165
      f+3     :     0.006026
      f-3     :     0.007214
  1 C s       :     2.775516  s :     2.775516
      pz      :     1.010794  p :     3.027251
      px      :     1.010290
      py      :     1.006167
      dz2     :     0.055760  d :     0.390875
      dxz     :     0.082127
      dyz     :     0.102887
      dx2y2   :     0.073937
      dxy     :     0.076165
      f0      :     0.006367  f :     0.040116
      f+1     :     0.004547
      f-1     :     0.005985
      f+2     :     0.005530
      f-2     :     0.005876
      f+3     :     0.005326
      f-3     :     0.006485
  2 C s       :     2.763833  s :     2.763833
      pz      :     1.013480  p :     3.038836
      px      :     1.018587
      py      :     1.006769
      dz2     :     0.103959  d :     0.399957
      dxz     :     0.047708
      dyz     :     0.064236
      dx2y2   :     0.072644
      dxy     :     0.111411
      f0      :     0.005133  f :     0.040363
      f+1     :     0.005078
      f-1     :     0.004573
      f+2     :     0.007502
      f-2     :     0.005069
      f+3     :     0.005225
      f-3     :     0.007783
  3 C s       :     2.773141  s :     2.773141
      pz      :     1.019555  p :     3.033850
      px      :     1.006695
      py      :     1.007601
      dz2     :     0.079577  d :     0.394155
      dxz     :     0.043496
      dyz     :     0.103993
      dx2y2   :     0.110658
      dxy     :     0.056432
      f0      :     0.004675  f :     0.039574
      f+1     :     0.004962
      f-1     :     0.007118
      f+2     :     0.005550
      f-2     :     0.004197
      f+3     :     0.008545
      f-3     :     0.004527
  4 C s       :     2.784874  s :     2.784874
      pz      :     1.006824  p :     3.019941
      px      :     1.007517
      py      :     1.005600
      dz2     :     0.074561  d :     0.388176
      dxz     :     0.099130
      dyz     :     0.051894
      dx2y2   :     0.080259
      dxy     :     0.082332
      f0      :     0.004297  f :     0.038763
      f+1     :     0.006218
      f-1     :     0.005501
      f+2     :     0.005883
      f-2     :     0.005605
      f+3     :     0.006955
      f-3     :     0.004304
  5 H s       :     0.821049  s :     0.821049
      pz      :     0.033369  p :     0.061688
      px      :     0.014030
      py      :     0.014289
  6 H s       :     0.821198  s :     0.821198
      pz      :     0.014497  p :     0.058848
      px      :     0.031140
      py      :     0.013211
  7 H s       :     0.822736  s :     0.822736
      pz      :     0.018516  p :     0.059492
      px      :     0.026084
      py      :     0.014891
  8 H s       :     0.821346  s :     0.821346
      pz      :     0.021156  p :     0.058710
      px      :     0.014315
      py      :     0.023239
  9 H s       :     0.821475  s :     0.821475
      pz      :     0.033257  p :     0.062685
      px      :     0.015323
      py      :     0.014105
 10 H s       :     0.821302  s :     0.821302
      pz      :     0.016188  p :     0.065219
      px      :     0.026071
      py      :     0.022960
 11 H s       :     0.823492  s :     0.823492
      pz      :     0.027462  p :     0.063910
      px      :     0.015321
      py      :     0.021127
 12 H s       :     0.819992  s :     0.819992
      pz      :     0.012540  p :     0.056970
      px      :     0.032215
      py      :     0.012214
 13 H s       :     0.821216  s :     0.821216
      pz      :     0.012943  p :     0.058402
      px      :     0.015377
      py      :     0.030082
 14 H s       :     0.815700  s :     0.815700
      pz      :     0.022864  p :     0.052098
      px      :     0.019004
      py      :     0.010229
 15 C s       :     2.764046  s :     2.764046
      pz      :     1.008823  p :     3.020045
      px      :     1.004616
      py      :     1.006606
      dz2     :     0.056929  d :     0.412970
      dxz     :     0.105776
      dyz     :     0.082779
      dx2y2   :     0.072436
      dxy     :     0.095049
      f0      :     0.004471  f :     0.044138
      f+1     :     0.006715
      f-1     :     0.006847
      f+2     :     0.005296
      f-2     :     0.007278
      f+3     :     0.007959
      f-3     :     0.005572
 16 C s       :     2.763413  s :     2.763413
      pz      :     1.009363  p :     3.024721
      px      :     1.010941
      py      :     1.004417
      dz2     :     0.108223  d :     0.412005
      dxz     :     0.079197
      dyz     :     0.031540
      dx2y2   :     0.118194
      dxy     :     0.074851
      f0      :     0.004274  f :     0.044148
      f+1     :     0.005864
      f-1     :     0.004784
      f+2     :     0.007466
      f-2     :     0.007947
      f+3     :     0.006116
      f-3     :     0.007697
 17 C s       :     2.768872  s :     2.768872
      pz      :     1.009768  p :     3.021869
      px      :     1.000487
      py      :     1.011614
      dz2     :     0.072669  d :     0.405836
      dxz     :     0.087505
      dyz     :     0.092488
      dx2y2   :     0.053462
      dxy     :     0.099711
      f0      :     0.006942  f :     0.042276
      f+1     :     0.007191
      f-1     :     0.003886
      f+2     :     0.007754
      f-2     :     0.005448
      f+3     :     0.005275
      f-3     :     0.005780
 18 C s       :     2.763077  s :     2.763077
      pz      :     0.999579  p :     3.018894
      px      :     1.013338
      py      :     1.005977
      dz2     :     0.077735  d :     0.413830
      dxz     :     0.090758
      dyz     :     0.076519
      dx2y2   :     0.075626
      dxy     :     0.093191
      f0      :     0.004376  f :     0.043461
      f+1     :     0.007702
      f-1     :     0.005724
      f+2     :     0.008571
      f-2     :     0.005070
      f+3     :     0.006723
      f-3     :     0.005295
 19 C s       :     2.752140  s :     2.752140
      pz      :     1.008752  p :     3.025611
      px      :     1.002404
      py      :     1.014454
      dz2     :     0.064683  d :     0.438388
      dxz     :     0.116821
      dyz     :     0.065040
      dx2y2   :     0.117856
      dxy     :     0.073988
      f0      :     0.004511  f :     0.045776
      f+1     :     0.008356
      f-1     :     0.004765
      f+2     :     0.006942
      f-2     :     0.005539
      f+3     :     0.006596
      f-3     :     0.009066
 20 H s       :     0.817387  s :     0.817387
      pz      :     0.016338  p :     0.050671
      px      :     0.015593
      py      :     0.018740
 21 H s       :     0.818050  s :     0.818050
      pz      :     0.026317  p :     0.064831
      px      :     0.019835
      py      :     0.018679
 22 H s       :     0.816964  s :     0.816964
      pz      :     0.033457  p :     0.061384
      px      :     0.013663
      py      :     0.014264
 23 H s       :     0.815880  s :     0.815880
      pz      :     0.011968  p :     0.055177
      px      :     0.011647
      py      :     0.031561
 24 H s       :     0.820434  s :     0.820434
      pz      :     0.021696  p :     0.060465
      px      :     0.015737
      py      :     0.023032
 25 H s       :     0.823461  s :     0.823461
      pz      :     0.013609  p :     0.056937
      px      :     0.023118
      py      :     0.020210
 26 H s       :     0.817453  s :     0.817453
      pz      :     0.013933  p :     0.062690
      px      :     0.018774
      py      :     0.029983
 27 H s       :     0.817679  s :     0.817679
      pz      :     0.024900  p :     0.053855
      px      :     0.010620
      py      :     0.018335
 28 H s       :     0.821286  s :     0.821286
      pz      :     0.017320  p :     0.065681
      px      :     0.015572
      py      :     0.032789
 29 H s       :     0.820111  s :     0.820111
      pz      :     0.022564  p :     0.052975
      px      :     0.018771
      py      :     0.011640
 30 C s       :     2.773639  s :     2.773639
      pz      :     1.017395  p :     3.024751
      px      :     0.988144
      py      :     1.019212
      dz2     :     0.053185  d :     0.418688
      dxz     :     0.101202
      dyz     :     0.086422
      dx2y2   :     0.096444
      dxy     :     0.081434
      f0      :     0.004309  f :     0.043183
      f+1     :     0.005613
      f-1     :     0.007106
      f+2     :     0.005578
      f-2     :     0.004872
      f+3     :     0.009477
      f-3     :     0.006228
 31 C s       :     2.801073  s :     2.801073
      pz      :     1.020279  p :     3.027692
      px      :     0.994560
      py      :     1.012852
      dz2     :     0.095747  d :     0.358062
      dxz     :     0.061240
      dyz     :     0.028181
      dx2y2   :     0.094618
      dxy     :     0.078276
      f0      :     0.004895  f :     0.034169
      f+1     :     0.003587
      f-1     :     0.002051
      f+2     :     0.005717
      f-2     :     0.006379
      f+3     :     0.005453
      f-3     :     0.006087
 32 C s       :     2.796379  s :     2.796379
      pz      :     1.032336  p :     3.038653
      px      :     0.999577
      py      :     1.006741
      dz2     :     0.048579  d :     0.349144
      dxz     :     0.077165
      dyz     :     0.073189
      dx2y2   :     0.057350
      dxy     :     0.092860
      f0      :     0.003490  f :     0.034276
      f+1     :     0.003646
      f-1     :     0.006271
      f+2     :     0.003632
      f-2     :     0.005050
      f+3     :     0.004874
      f-3     :     0.007314
 33 C s       :     2.789969  s :     2.789969
      pz      :     1.015691  p :     3.020813
      px      :     1.008781
      py      :     0.996341
      dz2     :     0.077113  d :     0.394778
      dxz     :     0.083478
      dyz     :     0.046898
      dx2y2   :     0.107959
      dxy     :     0.079329
      f0      :     0.004461  f :     0.038734
      f+1     :     0.006299
      f-1     :     0.002636
      f+2     :     0.006574
      f-2     :     0.004630
      f+3     :     0.006023
      f-3     :     0.008110
 34 C s       :     2.762876  s :     2.762876
      pz      :     0.991122  p :     3.025547
      px      :     1.004418
      py      :     1.030006
      dz2     :     0.086921  d :     0.425283
      dxz     :     0.074899
      dyz     :     0.064877
      dx2y2   :     0.085350
      dxy     :     0.113236
      f0      :     0.004868  f :     0.045657
      f+1     :     0.003335
      f-1     :     0.006580
      f+2     :     0.007004
      f-2     :     0.008201
      f+3     :     0.009043
      f-3     :     0.006626
 35 H s       :     0.819776  s :     0.819776
      pz      :     0.018568  p :     0.056574
      px      :     0.013565
      py      :     0.024441
 36 H s       :     0.821813  s :     0.821813
      pz      :     0.022921  p :     0.054829
      px      :     0.021209
      py      :     0.010699
 37 H s       :     0.826134  s :     0.826134
      pz      :     0.033185  p :     0.056475
      px      :     0.011453
      py      :     0.011837
 38 H s       :     0.826169  s :     0.826169
      pz      :     0.015367  p :     0.063750
      px      :     0.014143
      py      :     0.034241
 39 H s       :     0.823941  s :     0.823941
      pz      :     0.028006  p :     0.064925
      px      :     0.016427
      py      :     0.020492
 40 H s       :     0.826898  s :     0.826898
      pz      :     0.017718  p :     0.060711
      px      :     0.026384
      py      :     0.016609
 41 H s       :     0.824423  s :     0.824423
      pz      :     0.013519  p :     0.052393
      px      :     0.010054
      py      :     0.028821
 42 H s       :     0.822428  s :     0.822428
      pz      :     0.030317  p :     0.055486
      px      :     0.013349
      py      :     0.011820
 43 H s       :     0.813404  s :     0.813404
      pz      :     0.019793  p :     0.067305
      px      :     0.022732
      py      :     0.024780
 44 H s       :     0.814996  s :     0.814996
      pz      :     0.026280  p :     0.045269
      px      :     0.009424
      py      :     0.009565
 45 C s       :     2.790477  s :     2.790477
      pz      :     1.025490  p :     3.013392
      px      :     1.000806
      py      :     0.987097
      dz2     :     0.091481  d :     0.395031
      dxz     :     0.065222
      dyz     :     0.105186
      dx2y2   :     0.092563
      dxy     :     0.040579
      f0      :     0.007019  f :     0.040071
      f+1     :     0.008579
      f-1     :     0.008548
      f+2     :     0.003387
      f-2     :     0.005399
      f+3     :     0.004647
      f-3     :     0.002492
 46 C s       :     2.754195  s :     2.754195
      pz      :     1.015371  p :     3.028067
      px      :     1.015854
      py      :     0.996842
      dz2     :     0.101110  d :     0.432836
      dxz     :     0.080776
      dyz     :     0.108164
      dx2y2   :     0.049754
      dxy     :     0.093032
      f0      :     0.007910  f :     0.044687
      f+1     :     0.005965
      f-1     :     0.011662
      f+2     :     0.005565
      f-2     :     0.004090
      f+3     :     0.003708
      f-3     :     0.005787
 47 C s       :     2.764440  s :     2.764440
      pz      :     1.008639  p :     3.022336
      px      :     1.006012
      py      :     1.007685
      dz2     :     0.078956  d :     0.432794
      dxz     :     0.093306
      dyz     :     0.098201
      dx2y2   :     0.079229
      dxy     :     0.083103
      f0      :     0.008631  f :     0.044927
      f+1     :     0.003499
      f-1     :     0.008354
      f+2     :     0.007314
      f-2     :     0.006046
      f+3     :     0.005331
      f-3     :     0.005752
 48 C s       :     2.782920  s :     2.782920
      pz      :     1.018117  p :     3.017218
      px      :     1.000278
      py      :     0.998822
      dz2     :     0.114780  d :     0.411304
      dxz     :     0.064347
      dyz     :     0.091540
      dx2y2   :     0.072661
      dxy     :     0.067976
      f0      :     0.007145  f :     0.043100
      f+1     :     0.008058
      f-1     :     0.007476
      f+2     :     0.007796
      f-2     :     0.006704
      f+3     :     0.004192
      f-3     :     0.001727
 49 C s       :     2.797156  s :     2.797156
      pz      :     1.004093  p :     3.024645
      px      :     1.026308
      py      :     0.994243
      dz2     :     0.056395  d :     0.360209
      dxz     :     0.087066
      dyz     :     0.090771
      dx2y2   :     0.061394
      dxy     :     0.064581
      f0      :     0.007579  f :     0.035075
      f+1     :     0.002194
      f-1     :     0.006815
      f+2     :     0.004416
      f-2     :     0.005297
      f+3     :     0.002904
      f-3     :     0.005871
 50 H s       :     0.825035  s :     0.825035
      pz      :     0.009477  p :     0.048884
      px      :     0.030316
      py      :     0.009091
 51 H s       :     0.822334  s :     0.822334
      pz      :     0.015621  p :     0.056357
      px      :     0.013778
      py      :     0.026958
 52 H s       :     0.814360  s :     0.814360
      pz      :     0.014745  p :     0.063513
      px      :     0.028873
      py      :     0.019895
 53 H s       :     0.817890  s :     0.817890
      pz      :     0.019997  p :     0.057803
      px      :     0.022251
      py      :     0.015555
 54 H s       :     0.817429  s :     0.817429
      pz      :     0.021677  p :     0.055010
      px      :     0.021856
      py      :     0.011476
 55 H s       :     0.816602  s :     0.816602
      pz      :     0.014333  p :     0.056683
      px      :     0.026747
      py      :     0.015603
 56 H s       :     0.825562  s :     0.825562
      pz      :     0.009936  p :     0.049654
      px      :     0.029489
      py      :     0.010228
 57 H s       :     0.820659  s :     0.820659
      pz      :     0.011237  p :     0.054525
      px      :     0.017620
      py      :     0.025667
 58 H s       :     0.823645  s :     0.823645
      pz      :     0.017985  p :     0.055395
      px      :     0.025667
      py      :     0.011743
 59 H s       :     0.821315  s :     0.821315
      pz      :     0.020159  p :     0.062939
      px      :     0.023904
      py      :     0.018876
 60 C s       :     2.771267  s :     2.771267
      pz      :     0.991550  p :     3.023317
      px      :     1.018430
      py      :     1.013337
      dz2     :     0.089069  d :     0.412651
      dxz     :     0.098841
      dyz     :     0.065275
      dx2y2   :     0.071411
      dxy     :     0.088055
      f0      :     0.005315  f :     0.042310
      f+1     :     0.005749
      f-1     :     0.008450
      f+2     :     0.005374
      f-2     :     0.004827
      f+3     :     0.007357
      f-3     :     0.005238
 61 C s       :     2.776166  s :     2.776166
      pz      :     1.004504  p :     3.040175
      px      :     1.024855
      py      :     1.010815
      dz2     :     0.075886  d :     0.376060
      dxz     :     0.053550
      dyz     :     0.102293
      dx2y2   :     0.095559
      dxy     :     0.048772
      f0      :     0.006218  f :     0.038045
      f+1     :     0.006496
      f-1     :     0.004648
      f+2     :     0.004984
      f-2     :     0.005704
      f+3     :     0.004900
      f-3     :     0.005094
 62 C s       :     2.814753  s :     2.814753
      pz      :     0.994182  p :     3.024000
      px      :     1.020978
      py      :     1.008840
      dz2     :     0.052545  d :     0.353524
      dxz     :     0.084410
      dyz     :     0.085224
      dx2y2   :     0.052398
      dxy     :     0.078947
      f0      :     0.004957  f :     0.033277
      f+1     :     0.003828
      f-1     :     0.006440
      f+2     :     0.004839
      f-2     :     0.004123
      f+3     :     0.003500
      f-3     :     0.005588
 63 C s       :     2.810923  s :     2.810923
      pz      :     0.992077  p :     3.019619
      px      :     1.016204
      py      :     1.011338
      dz2     :     0.078046  d :     0.361911
      dxz     :     0.064371
      dyz     :     0.088553
      dx2y2   :     0.041862
      dxy     :     0.089080
      f0      :     0.006553  f :     0.034168
      f+1     :     0.002740
      f-1     :     0.006054
      f+2     :     0.005508
      f-2     :     0.005756
      f+3     :     0.003619
      f-3     :     0.003939
 64 C s       :     2.766471  s :     2.766471
      pz      :     1.003692  p :     3.030187
      px      :     1.006810
      py      :     1.019685
      dz2     :     0.108902  d :     0.425379
      dxz     :     0.032630
      dyz     :     0.089237
      dx2y2   :     0.106911
      dxy     :     0.087700
      f0      :     0.004946  f :     0.044752
      f+1     :     0.003828
      f-1     :     0.007202
      f+2     :     0.005629
      f-2     :     0.009322
      f+3     :     0.005276
      f-3     :     0.008550
 65 H s       :     0.819474  s :     0.819474
      pz      :     0.012816  p :     0.059686
      px      :     0.020105
      py      :     0.026765
 66 H s       :     0.820837  s :     0.820837
      pz      :     0.024368  p :     0.056141
      px      :     0.018972
      py      :     0.012801
 67 H s       :     0.819427  s :     0.819427
      pz      :     0.014989  p :     0.065155
      px      :     0.034465
      py      :     0.015700
 68 H s       :     0.821656  s :     0.821656
      pz      :     0.020877  p :     0.062916
      px      :     0.013951
      py      :     0.028088
 69 H s       :     0.824869  s :     0.824869
      pz      :     0.014275  p :     0.057477
      px      :     0.019653
      py      :     0.023550
 70 H s       :     0.825691  s :     0.825691
      pz      :     0.021685  p :     0.053739
      px      :     0.019932
      py      :     0.012122
 71 H s       :     0.826727  s :     0.826727
      pz      :     0.014063  p :     0.056245
      px      :     0.018713
      py      :     0.023469
 72 H s       :     0.822107  s :     0.822107
      pz      :     0.013384  p :     0.054646
      px      :     0.028241
      py      :     0.013020
 73 H s       :     0.820523  s :     0.820523
      pz      :     0.032826  p :     0.060643
      px      :     0.013204
      py      :     0.014613
 74 H s       :     0.819049  s :     0.819049
      pz      :     0.011574  p :     0.053349
      px      :     0.028715
      py      :     0.013060
 75 C s       :     2.783303  s :     2.783303
      pz      :     1.029836  p :     3.034531
      px      :     1.004371
      py      :     1.000325
      dz2     :     0.052356  d :     0.377033
      dxz     :     0.061669
      dyz     :     0.079607
      dx2y2   :     0.092642
      dxy     :     0.090760
      f0      :     0.004580  f :     0.037975
      f+1     :     0.004498
      f-1     :     0.002414
      f+2     :     0.004687
      f-2     :     0.005113
      f+3     :     0.009448
      f-3     :     0.007236
 76 C s       :     2.789844  s :     2.789844
      pz      :     1.036453  p :     3.025942
      px      :     0.995895
      py      :     0.993595
      dz2     :     0.044946  d :     0.372764
      dxz     :     0.079723
      dyz     :     0.070650
      dx2y2   :     0.080343
      dxy     :     0.097101
      f0      :     0.002986  f :     0.034950
      f+1     :     0.003785
      f-1     :     0.006067
      f+2     :     0.003172
      f-2     :     0.005051
      f+3     :     0.005554
      f-3     :     0.008335
 77 C s       :     2.778649  s :     2.778649
      pz      :     1.020358  p :     3.032858
      px      :     1.018134
      py      :     0.994365
      dz2     :     0.096684  d :     0.378342
      dxz     :     0.065447
      dyz     :     0.040748
      dx2y2   :     0.090720
      dxy     :     0.084744
      f0      :     0.005063  f :     0.039610
      f+1     :     0.004081
      f-1     :     0.002007
      f+2     :     0.008274
      f-2     :     0.006313
      f+3     :     0.006194
      f-3     :     0.007677
 78 C s       :     2.771445  s :     2.771445
      pz      :     1.011162  p :     3.021791
      px      :     1.013681
      py      :     0.996948
      dz2     :     0.045758  d :     0.419731
      dxz     :     0.091008
      dyz     :     0.091249
      dx2y2   :     0.101638
      dxy     :     0.090078
      f0      :     0.002713  f :     0.042649
      f+1     :     0.006500
      f-1     :     0.006998
      f+2     :     0.005790
      f-2     :     0.003658
      f+3     :     0.007929
      f-3     :     0.009061
 79 C s       :     2.774592  s :     2.774592
      pz      :     1.026231  p :     3.034125
      px      :     1.003702
      py      :     1.004192
      dz2     :     0.063565  d :     0.395350
      dxz     :     0.070471
      dyz     :     0.065070
      dx2y2   :     0.086159
      dxy     :     0.110085
      f0      :     0.004493  f :     0.039863
      f+1     :     0.003605
      f-1     :     0.004576
      f+2     :     0.004094
      f-2     :     0.006642
      f+3     :     0.009611
      f-3     :     0.006841
 80 H s       :     0.821140  s :     0.821140
      pz      :     0.031314  p :     0.060318
      px      :     0.015012
      py      :     0.013992
 81 H s       :     0.826021  s :     0.826021
      pz      :     0.019679  p :     0.060650
      px      :     0.012477
      py      :     0.028494
 82 H s       :     0.826110  s :     0.826110
      pz      :     0.018933  p :     0.059997
      px      :     0.025095
      py      :     0.015969
 83 H s       :     0.820073  s :     0.820073
      pz      :     0.029104  p :     0.064113
      px      :     0.018981
      py      :     0.016028
 84 H s       :     0.821713  s :     0.821713
      pz      :     0.035324  p :     0.061361
      px      :     0.013305
      py      :     0.012732
 85 H s       :     0.814794  s :     0.814794
      pz      :     0.016366  p :     0.060599
      px      :     0.014825
      py      :     0.029408
 86 H s       :     0.821849  s :     0.821849
      pz      :     0.023355  p :     0.061002
      px      :     0.023716
      py      :     0.013932
 87 H s       :     0.817834  s :     0.817834
      pz      :     0.022731  p :     0.051580
      px      :     0.010805
      py      :     0.018045
 88 H s       :     0.822790  s :     0.822790
      pz      :     0.017435  p :     0.059589
      px      :     0.021489
      py      :     0.020665
 89 H s       :     0.821511  s :     0.821511
      pz      :     0.031578  p :     0.061393
      px      :     0.016205
      py      :     0.013610


                      *****************************
                      * 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      6.1666     6.0000    -0.1666     3.9161     3.9161    -0.0000
  1 C      6.1737     6.0000    -0.1737     3.8969     3.8969    -0.0000
  2 C      6.1670     6.0000    -0.1670     3.8581     3.8581     0.0000
  3 C      6.1835     6.0000    -0.1835     3.8907     3.8907    -0.0000
  4 C      6.1341     6.0000    -0.1341     3.8950     3.8950    -0.0000
  5 H      0.9125     1.0000     0.0875     0.9748     0.9748    -0.0000
  6 H      0.9199     1.0000     0.0801     0.9749     0.9749    -0.0000
  7 H      0.9171     1.0000     0.0829     0.9749     0.9749    -0.0000
  8 H      0.9204     1.0000     0.0796     0.9763     0.9763    -0.0000
  9 H      0.9216     1.0000     0.0784     0.9756     0.9756     0.0000
 10 H      0.9236     1.0000     0.0764     0.9760     0.9760     0.0000
 11 H      0.9132     1.0000     0.0868     0.9751     0.9751    -0.0000
 12 H      0.9185     1.0000     0.0815     0.9722     0.9722    -0.0000
 13 H      0.9071     1.0000     0.0929     0.9771     0.9771    -0.0000
 14 H      0.9199     1.0000     0.0801     0.9747     0.9747     0.0000
 15 C      6.1448     6.0000    -0.1448     3.8995     3.8995    -0.0000
 16 C      6.1629     6.0000    -0.1629     3.9129     3.9129    -0.0000
 17 C      6.1814     6.0000    -0.1814     3.9196     3.9196    -0.0000
 18 C      6.1000     6.0000    -0.1000     3.8882     3.8882    -0.0000
 19 C      6.1954     6.0000    -0.1954     3.9080     3.9080    -0.0000
 20 H      0.9122     1.0000     0.0878     0.9723     0.9723     0.0000
 21 H      0.9310     1.0000     0.0690     0.9865     0.9865    -0.0000
 22 H      0.9214     1.0000     0.0786     0.9793     0.9793    -0.0000
 23 H      0.9188     1.0000     0.0812     0.9768     0.9768    -0.0000
 24 H      0.9283     1.0000     0.0717     0.9819     0.9819     0.0000
 25 H      0.9179     1.0000     0.0821     0.9774     0.9774     0.0000
 26 H      0.9275     1.0000     0.0725     0.9838     0.9838     0.0000
 27 H      0.9170     1.0000     0.0830     0.9758     0.9758    -0.0000
 28 H      0.9178     1.0000     0.0822     0.9754     0.9754    -0.0000
 29 H      0.9238     1.0000     0.0762     0.9758     0.9758    -0.0000
 30 C      6.1890     6.0000    -0.1890     3.8829     3.8829    -0.0000
 31 C      6.1958     6.0000    -0.1958     3.8732     3.8732    -0.0000
 32 C      6.1458     6.0000    -0.1458     3.8737     3.8737    -0.0000
 33 C      6.2018     6.0000    -0.2018     3.8956     3.8956    -0.0000
 34 C      6.1009     6.0000    -0.1009     3.8769     3.8769    -0.0000
 35 H      0.9228     1.0000     0.0772     0.9740     0.9740    -0.0000
 36 H      0.9139     1.0000     0.0861     0.9733     0.9733     0.0000
 37 H      0.9199     1.0000     0.0801     0.9736     0.9736    -0.0000
 38 H      0.9129     1.0000     0.0871     0.9783     0.9783    -0.0000
 39 H      0.9208     1.0000     0.0792     0.9804     0.9804    -0.0000
 40 H      0.9051     1.0000     0.0949     0.9755     0.9755    -0.0000
 41 H      0.9138     1.0000     0.0862     0.9714     0.9714    -0.0000
 42 H      0.9166     1.0000     0.0834     0.9737     0.9737    -0.0000
 43 H      0.9202     1.0000     0.0798     0.9835     0.9835     0.0000
 44 H      0.9208     1.0000     0.0792     0.9726     0.9726     0.0000
 45 C      6.1966     6.0000    -0.1966     3.9098     3.9098     0.0000
 46 C      6.0939     6.0000    -0.0939     3.8830     3.8830     0.0000
 47 C      6.1673     6.0000    -0.1673     3.8816     3.8816     0.0000
 48 C      6.1896     6.0000    -0.1896     3.8861     3.8861     0.0000
 49 C      6.1579     6.0000    -0.1579     3.9038     3.9038     0.0000
 50 H      0.9206     1.0000     0.0794     0.9727     0.9727    -0.0000
 51 H      0.9093     1.0000     0.0907     0.9771     0.9771     0.0000
 52 H      0.9290     1.0000     0.0710     0.9805     0.9805     0.0000
 53 H      0.9188     1.0000     0.0812     0.9783     0.9783    -0.0000
 54 H      0.9308     1.0000     0.0692     0.9816     0.9816     0.0000
 55 H      0.9261     1.0000     0.0739     0.9772     0.9772     0.0000
 56 H      0.9234     1.0000     0.0766     0.9730     0.9730     0.0000
 57 H      0.9159     1.0000     0.0841     0.9722     0.9722     0.0000
 58 H      0.9042     1.0000     0.0958     0.9739     0.9739     0.0000
 59 H      0.9192     1.0000     0.0808     0.9821     0.9821    -0.0000
 60 C      6.1957     6.0000    -0.1957     3.9056     3.9056    -0.0000
 61 C      6.1238     6.0000    -0.1238     3.8706     3.8706     0.0000
 62 C      6.2044     6.0000    -0.2044     3.8916     3.8916    -0.0000
 63 C      6.1783     6.0000    -0.1783     3.8910     3.8910    -0.0000
 64 C      6.1263     6.0000    -0.1263     3.8613     3.8613     0.0000
 65 H      0.9206     1.0000     0.0794     0.9733     0.9733     0.0000
 66 H      0.9194     1.0000     0.0806     0.9747     0.9747     0.0000
 67 H      0.9192     1.0000     0.0808     0.9817     0.9817     0.0000
 68 H      0.9111     1.0000     0.0889     0.9799     0.9799    -0.0000
 69 H      0.9098     1.0000     0.0902     0.9764     0.9764    -0.0000
 70 H      0.9114     1.0000     0.0886     0.9729     0.9729    -0.0000
 71 H      0.9079     1.0000     0.0921     0.9750     0.9750     0.0000
 72 H      0.9205     1.0000     0.0795     0.9809     0.9809     0.0000
 73 H      0.9140     1.0000     0.0860     0.9775     0.9775     0.0000
 74 H      0.9383     1.0000     0.0617     0.9785     0.9785    -0.0000
 75 C      6.1630     6.0000    -0.1630     3.8868     3.8868    -0.0000
 76 C      6.1938     6.0000    -0.1938     3.9046     3.9046     0.0000
 77 C      6.1169     6.0000    -0.1169     3.8880     3.8880    -0.0000
 78 C      6.1751     6.0000    -0.1751     3.8656     3.8656    -0.0000
 79 C      6.1737     6.0000    -0.1737     3.8709     3.8709    -0.0000
 80 H      0.9221     1.0000     0.0779     0.9766     0.9766    -0.0000
 81 H      0.9072     1.0000     0.0928     0.9734     0.9734     0.0000
 82 H      0.9131     1.0000     0.0869     0.9779     0.9779     0.0000
 83 H      0.9155     1.0000     0.0845     0.9738     0.9738     0.0000
 84 H      0.9148     1.0000     0.0852     0.9783     0.9783    -0.0000
 85 H      0.9165     1.0000     0.0835     0.9804     0.9804    -0.0000
 86 H      0.9175     1.0000     0.0825     0.9760     0.9760    -0.0000
 87 H      0.9231     1.0000     0.0769     0.9758     0.9758    -0.0000
 88 H      0.9174     1.0000     0.0826     0.9761     0.9761     0.0000
 89 H      0.9281     1.0000     0.0719     0.9805     0.9805     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9748 B(  0-C ,  4-C ) :   0.9752 B(  0-C ,  5-H ) :   0.9974 
B(  0-C ,  6-H ) :   0.9941 B(  1-C ,  2-C ) :   0.9645 B(  1-C ,  7-H ) :   0.9897 
B(  1-C ,  8-H ) :   0.9959 B(  2-C ,  3-C ) :   0.9451 B(  2-C ,  9-H ) :   0.9958 
B(  2-C , 10-H ) :   1.0014 B(  3-C ,  4-C ) :   0.9746 B(  3-C , 11-H ) :   0.9963 
B(  3-C , 12-H ) :   0.9957 B(  4-C , 13-H ) :   0.9896 B(  4-C , 14-H ) :   0.9930 
B( 15-C , 16-C ) :   0.9816 B( 15-C , 19-C ) :   0.9706 B( 15-C , 20-H ) :   0.9884 
B( 15-C , 21-H ) :   0.9964 B( 16-C , 17-C ) :   0.9830 B( 16-C , 22-H ) :   0.9921 
B( 16-C , 23-H ) :   0.9863 B( 17-C , 18-C ) :   0.9752 B( 17-C , 24-H ) :   0.9954 
B( 17-C , 25-H ) :   0.9886 B( 18-C , 19-C ) :   0.9752 B( 18-C , 26-H ) :   0.9940 
B( 18-C , 27-H ) :   0.9847 B( 19-C , 28-H ) :   0.9942 B( 19-C , 29-H ) :   0.9931 
B( 30-C , 31-C ) :   0.9564 B( 30-C , 34-C ) :   0.9675 B( 30-C , 35-H ) :   0.9957 
B( 30-C , 36-H ) :   0.9904 B( 31-C , 32-C ) :   0.9634 B( 31-C , 37-H ) :   0.9934 
B( 31-C , 38-H ) :   0.9933 B( 32-C , 33-C ) :   0.9626 B( 32-C , 39-H ) :   0.9977 
B( 32-C , 40-H ) :   0.9844 B( 33-C , 34-C ) :   0.9693 B( 33-C , 41-H ) :   0.9924 
B( 33-C , 42-H ) :   0.9925 B( 34-C , 43-H ) :   0.9939 B( 34-C , 44-H ) :   0.9873 
B( 45-C , 46-C ) :   0.9714 B( 45-C , 49-C ) :   0.9799 B( 45-C , 50-H ) :   0.9872 
B( 45-C , 51-H ) :   0.9903 B( 46-C , 47-C ) :   0.9695 B( 46-C , 52-H ) :   0.9955 
B( 46-C , 53-H ) :   0.9861 B( 47-C , 48-C ) :   0.9593 B( 47-C , 54-H ) :   0.9908 
B( 47-C , 55-H ) :   0.9970 B( 48-C , 49-C ) :   0.9776 B( 48-C , 56-H ) :   0.9883 
B( 48-C , 57-H ) :   0.9937 B( 49-C , 58-H ) :   0.9833 B( 49-C , 59-H ) :   0.9934 
B( 60-C , 61-C ) :   0.9643 B( 60-C , 64-C ) :   0.9629 B( 60-C , 65-H ) :   1.0002 
B( 60-C , 66-H ) :   0.9931 B( 61-C , 62-C ) :   0.9646 B( 61-C , 67-H ) :   0.9922 
B( 61-C , 68-H ) :   0.9899 B( 62-C , 63-C ) :   0.9765 B( 62-C , 69-H ) :   0.9871 
B( 62-C , 70-H ) :   0.9867 B( 63-C , 64-C ) :   0.9657 B( 63-C , 71-H ) :   0.9827 
B( 63-C , 72-H ) :   0.9923 B( 64-C , 73-H ) :   0.9870 B( 64-C , 74-H ) :   0.9957 
B( 75-C , 76-C ) :   0.9681 B( 75-C , 79-C ) :   0.9649 B( 75-C , 80-H ) :   0.9968 
B( 75-C , 81-H ) :   0.9898 B( 76-C , 77-C ) :   0.9768 B( 76-C , 82-H ) :   0.9888 
B( 76-C , 83-H ) :   0.9986 B( 77-C , 78-C ) :   0.9576 B( 77-C , 84-H ) :   0.9877 
B( 77-C , 85-H ) :   0.9943 B( 78-C , 79-C ) :   0.9551 B( 78-C , 86-H ) :   0.9914 
B( 78-C , 87-H ) :   1.0019 B( 79-C , 88-H ) :   0.9917 B( 79-C , 89-H ) :   1.0005 


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

Total SCF time: 0 days 0 hours 3 min 34 sec 

Total time                  ....     214.813 sec
Sum of individual times     ....     210.957 sec  ( 98.2%)

Fock matrix formation       ....     196.949 sec  ( 91.7%)
  Split-RI-J                ....      18.264 sec  (  9.3% of F)
  Chain of spheres X        ....     177.723 sec  ( 90.2% of F)
Diagonalization             ....       2.100 sec  (  1.0%)
Density matrix formation    ....       0.324 sec  (  0.2%)
Population analysis         ....       0.566 sec  (  0.3%)
Initial guess               ....       2.136 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.665 sec  (  0.8%)
SOSCF solution              ....       1.897 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 277.4 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.298 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.865 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 (    1.721 sec)
  Aux angular momentum 1               ... done (    2.591 sec)
  Aux angular momentum 2               ... done (    2.589 sec)
  Aux angular momentum 3               ... done (    1.708 sec)
  Aux angular momentum 4               ... done (    0.703 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.600 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.769 sec

IA-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.659 sec

  Phase 2 completed in     8.090 sec
RI-Integral transformation completed in    17.699 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 =  1243.680 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.052536127 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                  ...    24248
Total number of batches                      ...      425
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4115.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6432e-01 (   8.1 sec)
     CP-SCF ITERATION   1:   3.4990e-02 (   8.2 sec)
     CP-SCF ITERATION   2:   7.7658e-03 (   8.3 sec)
     CP-SCF ITERATION   3:   1.4344e-03 (   8.3 sec)
     CP-SCF ITERATION   4:   4.0030e-04 (   8.4 sec)
     CP-SCF ITERATION   5:   8.6393e-05 (   8.3 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   407599
Total number of batches                      ...     6420
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4529
UseSFitting                                  ... on
Two electron COSX terms .... 
                          .... COSX two electron terms done

                *********************************************
                * UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
                *********************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2ur
BaseName (.gbw .S,...)              ... MyMol

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.174608
   1 C :   -0.181002
   2 C :   -0.173574
   3 C :   -0.191484
   4 C :   -0.141266
   5 H :    0.091291
   6 H :    0.083806
   7 H :    0.086623
   8 H :    0.083407
   9 H :    0.082157
  10 H :    0.080049
  11 H :    0.090454
  12 H :    0.085208
  13 H :    0.096683
  14 H :    0.083836
  15 C :   -0.152867
  16 C :   -0.170636
  17 C :   -0.189069
  18 C :   -0.108222
  19 C :   -0.203349
  20 H :    0.091699
  21 H :    0.072892
  22 H :    0.082906
  23 H :    0.085156
  24 H :    0.075164
  25 H :    0.086242
  26 H :    0.076317
  27 H :    0.086987
  28 H :    0.086123
  29 H :    0.080297
  30 C :   -0.196507
  31 C :   -0.202886
  32 C :   -0.153140
  33 C :   -0.209655
  34 C :   -0.108184
  35 H :    0.081003
  36 H :    0.089704
  37 H :    0.083699
  38 H :    0.090835
  39 H :    0.082954
  40 H :    0.098550
  41 H :    0.089981
  42 H :    0.087074
  43 H :    0.083612
  44 H :    0.083022
  45 C :   -0.204303
  46 C :   -0.101871
  47 C :   -0.175142
  48 C :   -0.197207
  49 C :   -0.165560
  50 H :    0.083207
  51 H :    0.094573
  52 H :    0.074906
  53 H :    0.085160
  54 H :    0.072626
  55 H :    0.077990
  56 H :    0.080418
  57 H :    0.088032
  58 H :    0.099509
  59 H :    0.084649
  60 C :   -0.203580
  61 C :   -0.131175
  62 C :   -0.211590
  63 C :   -0.186471
  64 C :   -0.133756
  65 H :    0.083222
  66 H :    0.084436
  67 H :    0.084535
  68 H :    0.092743
  69 H :    0.093944
  70 H :    0.092235
  71 H :    0.095908
  72 H :    0.083321
  73 H :    0.089872
  74 H :    0.065565
  75 C :   -0.170915
  76 C :   -0.200894
  77 C :   -0.124589
  78 C :   -0.182873
  79 C :   -0.180885
  80 H :    0.081809
  81 H :    0.096404
  82 H :    0.090623
  83 H :    0.088293
  84 H :    0.088948
  85 H :    0.087440
  86 H :    0.086247
  87 H :    0.080868
  88 H :    0.086410
  89 H :    0.075638
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246939
   1 C :   -0.237323
   2 C :   -0.246063
   3 C :   -0.244171
   4 C :   -0.235383
   5 H :    0.118994
   6 H :    0.121624
   7 H :    0.119509
   8 H :    0.121647
   9 H :    0.117516
  10 H :    0.115087
  11 H :    0.114338
  12 H :    0.124689
  13 H :    0.122231
  14 H :    0.133865
  15 C :   -0.244696
  16 C :   -0.247492
  17 C :   -0.242433
  18 C :   -0.242597
  19 C :   -0.264934
  20 H :    0.133604
  21 H :    0.118730
  22 H :    0.123316
  23 H :    0.130618
  24 H :    0.120692
  25 H :    0.121378
  26 H :    0.121462
  27 H :    0.130178
  28 H :    0.114629
  29 H :    0.128513
  30 C :   -0.263394
  31 C :   -0.225168
  32 C :   -0.222231
  33 C :   -0.248074
  34 C :   -0.262018
  35 H :    0.125280
  36 H :    0.125067
  37 H :    0.119186
  38 H :    0.111956
  39 H :    0.112927
  40 H :    0.114330
  41 H :    0.124973
  42 H :    0.123816
  43 H :    0.120929
  44 H :    0.141339
  45 C :   -0.242953
  46 C :   -0.262310
  47 C :   -0.267594
  48 C :   -0.258107
  49 C :   -0.221180
  50 H :    0.127853
  51 H :    0.123167
  52 H :    0.123679
  53 H :    0.126009
  54 H :    0.129140
  55 H :    0.128299
  56 H :    0.126519
  57 H :    0.126563
  58 H :    0.122863
  59 H :    0.117560
  60 C :   -0.252908
  61 C :   -0.233493
  62 C :   -0.229949
  63 C :   -0.230963
  64 C :   -0.269401
  65 H :    0.122453
  66 H :    0.124690
  67 H :    0.117156
  68 H :    0.117241
  69 H :    0.119622
  70 H :    0.122479
  71 H :    0.118981
  72 H :    0.125097
  73 H :    0.120600
  74 H :    0.129123
  75 C :   -0.236431
  76 C :   -0.227407
  77 C :   -0.232766
  78 C :   -0.258770
  79 C :   -0.247293
  80 H :    0.120285
  81 H :    0.115162
  82 H :    0.115761
  83 H :    0.117554
  84 H :    0.118720
  85 H :    0.126342
  86 H :    0.118844
  87 H :    0.132182
  88 H :    0.119334
  89 H :    0.118743

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.769416  s :     2.769416
      pz      :     1.008733  p :     3.006508
      px      :     0.998284
      py      :     0.999491
      dz2     :     0.105755  d :     0.424907
      dxz     :     0.043066
      dyz     :     0.079940
      dx2y2   :     0.104767
      dxy     :     0.091378
      f0      :     0.005455  f :     0.046108
      f+1     :     0.003712
      f-1     :     0.007093
      f+2     :     0.005898
      f-2     :     0.008888
      f+3     :     0.006991
      f-3     :     0.008071
  1 C s       :     2.773783  s :     2.773783
      pz      :     1.002089  p :     3.001215
      px      :     1.001719
      py      :     0.997407
      dz2     :     0.060696  d :     0.416446
      dxz     :     0.087411
      dyz     :     0.107965
      dx2y2   :     0.079183
      dxy     :     0.081192
      f0      :     0.007083  f :     0.045879
      f+1     :     0.005284
      f-1     :     0.006739
      f+2     :     0.006615
      f-2     :     0.006885
      f+3     :     0.006055
      f-3     :     0.007219
  2 C s       :     2.762057  s :     2.762057
      pz      :     1.005203  p :     3.012180
      px      :     1.009751
      py      :     0.997226
      dz2     :     0.108855  d :     0.425622
      dxz     :     0.053663
      dyz     :     0.069305
      dx2y2   :     0.077982
      dxy     :     0.115818
      f0      :     0.006051  f :     0.046204
      f+1     :     0.005891
      f-1     :     0.005395
      f+2     :     0.008221
      f-2     :     0.005829
      f+3     :     0.006121
      f-3     :     0.008695
  3 C s       :     2.771422  s :     2.771422
      pz      :     1.010844  p :     3.007635
      px      :     0.998684
      py      :     0.998106
      dz2     :     0.084582  d :     0.419743
      dxz     :     0.049506
      dyz     :     0.108413
      dx2y2   :     0.115562
      dxy     :     0.061680
      f0      :     0.005401  f :     0.045372
      f+1     :     0.005823
      f-1     :     0.008009
      f+2     :     0.006453
      f-2     :     0.004935
      f+3     :     0.009385
      f-3     :     0.005365
  4 C s       :     2.783139  s :     2.783139
      pz      :     0.998366  p :     2.994190
      px      :     0.998653
      py      :     0.997171
      dz2     :     0.079627  d :     0.413540
      dxz     :     0.104107
      dyz     :     0.057190
      dx2y2   :     0.084929
      dxy     :     0.087686
      f0      :     0.005030  f :     0.044515
      f+1     :     0.007196
      f-1     :     0.006211
      f+2     :     0.006634
      f-2     :     0.006478
      f+3     :     0.007843
      f-3     :     0.005121
  5 H s       :     0.813745  s :     0.813745
      pz      :     0.036147  p :     0.067261
      px      :     0.015377
      py      :     0.015738
  6 H s       :     0.813894  s :     0.813894
      pz      :     0.015862  p :     0.064482
      px      :     0.033947
      py      :     0.014673
  7 H s       :     0.815384  s :     0.815384
      pz      :     0.020252  p :     0.065108
      px      :     0.028368
      py      :     0.016487
  8 H s       :     0.813989  s :     0.813989
      pz      :     0.023094  p :     0.064365
      px      :     0.015786
      py      :     0.025485
  9 H s       :     0.814086  s :     0.814086
      pz      :     0.036136  p :     0.068398
      px      :     0.016722
      py      :     0.015540
 10 H s       :     0.813938  s :     0.813938
      pz      :     0.017547  p :     0.070975
      px      :     0.028352
      py      :     0.025075
 11 H s       :     0.816187  s :     0.816187
      pz      :     0.029762  p :     0.069476
      px      :     0.016624
      py      :     0.023090
 12 H s       :     0.812719  s :     0.812719
      pz      :     0.013895  p :     0.062592
      px      :     0.035113
      py      :     0.013583
 13 H s       :     0.813918  s :     0.813918
      pz      :     0.014290  p :     0.063851
      px      :     0.016933
      py      :     0.032628
 14 H s       :     0.808419  s :     0.808419
      pz      :     0.025161  p :     0.057715
      px      :     0.020943
      py      :     0.011611
 15 C s       :     2.762326  s :     2.762326
      pz      :     1.000406  p :     2.994022
      px      :     0.995582
      py      :     0.998035
      dz2     :     0.062102  d :     0.438327
      dxz     :     0.110496
      dyz     :     0.088265
      dx2y2   :     0.077787
      dxy     :     0.099677
      f0      :     0.005237  f :     0.050021
      f+1     :     0.007472
      f-1     :     0.007638
      f+2     :     0.006277
      f-2     :     0.008271
      f+3     :     0.008712
      f-3     :     0.006415
 16 C s       :     2.761670  s :     2.761670
      pz      :     1.001169  p :     2.998400
      px      :     1.000724
      py      :     0.996508
      dz2     :     0.112766  d :     0.437391
      dxz     :     0.084358
      dyz     :     0.037620
      dx2y2   :     0.122548
      dxy     :     0.080099
      f0      :     0.005254  f :     0.050031
      f+1     :     0.006668
      f-1     :     0.005527
      f+2     :     0.008235
      f-2     :     0.008726
      f+3     :     0.006940
      f-3     :     0.008681
 17 C s       :     2.767139  s :     2.767139
      pz      :     1.000632  p :     2.995759
      px      :     0.991821
      py      :     1.003306
      dz2     :     0.077422  d :     0.431403
      dxz     :     0.092895
      dyz     :     0.097511
      dx2y2   :     0.058697
      dxy     :     0.104878
      f0      :     0.007671  f :     0.048132
      f+1     :     0.007999
      f-1     :     0.004726
      f+2     :     0.008477
      f-2     :     0.006662
      f+3     :     0.006013
      f-3     :     0.006584
 18 C s       :     2.761359  s :     2.761359
      pz      :     0.991141  p :     2.992741
      px      :     1.003402
      py      :     0.998198
      dz2     :     0.082867  d :     0.439132
      dxz     :     0.095652
      dyz     :     0.081907
      dx2y2   :     0.080959
      dxy     :     0.097748
      f0      :     0.005147  f :     0.049366
      f+1     :     0.008551
      f-1     :     0.006623
      f+2     :     0.009403
      f-2     :     0.005899
      f+3     :     0.007683
      f-3     :     0.006059
 19 C s       :     2.750342  s :     2.750342
      pz      :     1.000325  p :     2.999271
      px      :     0.993175
      py      :     1.005771
      dz2     :     0.069817  d :     0.463519
      dxz     :     0.121191
      dyz     :     0.070845
      dx2y2   :     0.122903
      dxy     :     0.078763
      f0      :     0.005288  f :     0.051802
      f+1     :     0.009138
      f-1     :     0.005564
      f+2     :     0.008109
      f-2     :     0.006294
      f+3     :     0.007532
      f-3     :     0.009876
 20 H s       :     0.810153  s :     0.810153
      pz      :     0.018047  p :     0.056243
      px      :     0.017431
      py      :     0.020765
 21 H s       :     0.810715  s :     0.810715
      pz      :     0.028553  p :     0.070555
      px      :     0.021757
      py      :     0.020245
 22 H s       :     0.809616  s :     0.809616
      pz      :     0.036305  p :     0.067068
      px      :     0.015075
      py      :     0.015688
 23 H s       :     0.808578  s :     0.808578
      pz      :     0.013364  p :     0.060804
      px      :     0.013034
      py      :     0.034406
 24 H s       :     0.813050  s :     0.813050
      pz      :     0.023689  p :     0.066258
      px      :     0.017408
      py      :     0.025161
 25 H s       :     0.816041  s :     0.816041
      pz      :     0.015100  p :     0.062581
      px      :     0.025404
      py      :     0.022076
 26 H s       :     0.810161  s :     0.810161
      pz      :     0.015330  p :     0.068377
      px      :     0.020527
      py      :     0.032520
 27 H s       :     0.810381  s :     0.810381
      pz      :     0.027284  p :     0.059440
      px      :     0.012013
      py      :     0.020143
 28 H s       :     0.813980  s :     0.813980
      pz      :     0.018812  p :     0.071391
      px      :     0.017044
      py      :     0.035535
 29 H s       :     0.812745  s :     0.812745
      pz      :     0.024821  p :     0.058742
      px      :     0.020897
      py      :     0.013024
 30 C s       :     2.771835  s :     2.771835
      pz      :     1.009205  p :     2.998838
      px      :     0.979411
      py      :     1.010222
      dz2     :     0.058319  d :     0.443662
      dxz     :     0.105945
      dyz     :     0.091714
      dx2y2   :     0.101642
      dxy     :     0.086042
      f0      :     0.005075  f :     0.049058
      f+1     :     0.006363
      f-1     :     0.007814
      f+2     :     0.006806
      f-2     :     0.005723
      f+3     :     0.010216
      f-3     :     0.007061
 31 C s       :     2.799332  s :     2.799332
      pz      :     1.012560  p :     3.001982
      px      :     0.984732
      py      :     1.004689
      dz2     :     0.100669  d :     0.384108
      dxz     :     0.066581
      dyz     :     0.034121
      dx2y2   :     0.099336
      dxy     :     0.083402
      f0      :     0.005863  f :     0.039746
      f+1     :     0.004332
      f-1     :     0.002757
      f+2     :     0.006424
      f-2     :     0.007065
      f+3     :     0.006298
      f-3     :     0.007008
 32 C s       :     2.794676  s :     2.794676
      pz      :     1.024063  p :     3.012478
      px      :     0.990856
      py      :     0.997559
      dz2     :     0.053879  d :     0.375245
      dxz     :     0.082412
      dyz     :     0.078391
      dx2y2   :     0.062324
      dxy     :     0.098238
      f0      :     0.004224  f :     0.039832
      f+1     :     0.004367
      f-1     :     0.006980
      f+2     :     0.004337
      f-2     :     0.006172
      f+3     :     0.005662
      f-3     :     0.008089
 33 C s       :     2.788196  s :     2.788196
      pz      :     1.008000  p :     2.995272
      px      :     0.998890
      py      :     0.988382
      dz2     :     0.082405  d :     0.420114
      dxz     :     0.088167
      dyz     :     0.052698
      dx2y2   :     0.112476
      dxy     :     0.084369
      f0      :     0.005297  f :     0.044492
      f+1     :     0.007155
      f-1     :     0.003357
      f+2     :     0.007304
      f-2     :     0.005436
      f+3     :     0.006925
      f-3     :     0.009017
 34 C s       :     2.761075  s :     2.761075
      pz      :     0.983722  p :     2.999351
      px      :     0.995027
      py      :     1.020602
      dz2     :     0.091810  d :     0.449985
      dxz     :     0.079626
      dyz     :     0.070572
      dx2y2   :     0.090593
      dxy     :     0.117384
      f0      :     0.005756  f :     0.051607
      f+1     :     0.004169
      f-1     :     0.007367
      f+2     :     0.007848
      f-2     :     0.008952
      f+3     :     0.009911
      f-3     :     0.007604
 35 H s       :     0.812448  s :     0.812448
      pz      :     0.020397  p :     0.062272
      px      :     0.015078
      py      :     0.026797
 36 H s       :     0.814531  s :     0.814531
      pz      :     0.025001  p :     0.060402
      px      :     0.023344
      py      :     0.012058
 37 H s       :     0.818693  s :     0.818693
      pz      :     0.036103  p :     0.062122
      px      :     0.012834
      py      :     0.013184
 38 H s       :     0.818716  s :     0.818716
      pz      :     0.016753  p :     0.069329
      px      :     0.015555
      py      :     0.037020
 39 H s       :     0.816530  s :     0.816530
      pz      :     0.030292  p :     0.070543
      px      :     0.018022
      py      :     0.022229
 40 H s       :     0.819547  s :     0.819547
      pz      :     0.019298  p :     0.066122
      px      :     0.028651
      py      :     0.018174
 41 H s       :     0.817075  s :     0.817075
      pz      :     0.014985  p :     0.057953
      px      :     0.011449
      py      :     0.031518
 42 H s       :     0.815052  s :     0.815052
      pz      :     0.033012  p :     0.061132
      px      :     0.014934
      py      :     0.013185
 43 H s       :     0.806200  s :     0.806200
      pz      :     0.021372  p :     0.072871
      px      :     0.024687
      py      :     0.026812
 44 H s       :     0.807881  s :     0.807881
      pz      :     0.028913  p :     0.050780
      px      :     0.010908
      py      :     0.010959
 45 C s       :     2.788747  s :     2.788747
      pz      :     1.015701  p :     2.988094
      px      :     0.993661
      py      :     0.978732
      dz2     :     0.096814  d :     0.420292
      dxz     :     0.070187
      dyz     :     0.109345
      dx2y2   :     0.097464
      dxy     :     0.046483
      f0      :     0.008097  f :     0.045819
      f+1     :     0.009386
      f-1     :     0.009284
      f+2     :     0.004166
      f-2     :     0.006092
      f+3     :     0.005581
      f-3     :     0.003214
 46 C s       :     2.752384  s :     2.752384
      pz      :     1.005646  p :     3.001650
      px      :     1.008307
      py      :     0.987696
      dz2     :     0.106396  d :     0.457558
      dxz     :     0.085597
      dyz     :     0.112146
      dx2y2   :     0.055610
      dxy     :     0.097809
      f0      :     0.008991  f :     0.050718
      f+1     :     0.006899
      f-1     :     0.012439
      f+2     :     0.006322
      f-2     :     0.004871
      f+3     :     0.004474
      f-3     :     0.006722
 47 C s       :     2.762651  s :     2.762651
      pz      :     0.999716  p :     2.996187
      px      :     0.998627
      py      :     0.997844
      dz2     :     0.083955  d :     0.457829
      dxz     :     0.098221
      dyz     :     0.103215
      dx2y2   :     0.084516
      dxy     :     0.087921
      f0      :     0.009348  f :     0.050927
      f+1     :     0.004336
      f-1     :     0.009300
      f+2     :     0.008267
      f-2     :     0.006913
      f+3     :     0.006098
      f-3     :     0.006666
 48 C s       :     2.781183  s :     2.781183
      pz      :     1.007793  p :     2.991555
      px      :     0.993276
      py      :     0.990486
      dz2     :     0.118865  d :     0.436456
      dxz     :     0.069370
      dyz     :     0.097105
      dx2y2   :     0.077810
      dxy     :     0.073306
      f0      :     0.007896  f :     0.048914
      f+1     :     0.008794
      f-1     :     0.008633
      f+2     :     0.008565
      f-2     :     0.007504
      f+3     :     0.005039
      f-3     :     0.002482
 49 C s       :     2.795442  s :     2.795442
      pz      :     0.995399  p :     2.998899
      px      :     1.018545
      py      :     0.984955
      dz2     :     0.061612  d :     0.386147
      dxz     :     0.092113
      dyz     :     0.095993
      dx2y2   :     0.066543
      dxy     :     0.069885
      f0      :     0.008261  f :     0.040692
      f+1     :     0.002927
      f-1     :     0.007661
      f+2     :     0.005332
      f-2     :     0.006259
      f+3     :     0.003704
      f-3     :     0.006548
 50 H s       :     0.817703  s :     0.817703
      pz      :     0.010860  p :     0.054445
      px      :     0.033137
      py      :     0.010448
 51 H s       :     0.814977  s :     0.814977
      pz      :     0.017282  p :     0.061856
      px      :     0.015227
      py      :     0.029346
 52 H s       :     0.807114  s :     0.807114
      pz      :     0.016128  p :     0.069207
      px      :     0.031298
      py      :     0.021781
 53 H s       :     0.810632  s :     0.810632
      pz      :     0.021950  p :     0.063359
      px      :     0.024201
      py      :     0.017209
 54 H s       :     0.810162  s :     0.810162
      pz      :     0.023878  p :     0.060697
      px      :     0.023871
      py      :     0.012949
 55 H s       :     0.809235  s :     0.809235
      pz      :     0.015917  p :     0.062466
      px      :     0.029238
      py      :     0.017311
 56 H s       :     0.818201  s :     0.818201
      pz      :     0.011342  p :     0.055279
      px      :     0.032232
      py      :     0.011705
 57 H s       :     0.813293  s :     0.813293
      pz      :     0.012616  p :     0.060145
      px      :     0.019357
      py      :     0.028171
 58 H s       :     0.816284  s :     0.816284
      pz      :     0.019809  p :     0.060853
      px      :     0.027901
      py      :     0.013142
 59 H s       :     0.813895  s :     0.813895
      pz      :     0.022055  p :     0.068545
      px      :     0.025894
      py      :     0.020595
 60 C s       :     2.769448  s :     2.769448
      pz      :     0.982801  p :     2.997487
      px      :     1.009922
      py      :     1.004764
      dz2     :     0.094220  d :     0.437799
      dxz     :     0.103692
      dyz     :     0.070300
      dx2y2   :     0.076111
      dxy     :     0.093476
      f0      :     0.006138  f :     0.048175
      f+1     :     0.006830
      f-1     :     0.009182
      f+2     :     0.006072
      f-2     :     0.005710
      f+3     :     0.008240
      f-3     :     0.006002
 61 C s       :     2.774431  s :     2.774431
      pz      :     0.995304  p :     3.013698
      px      :     1.016534
      py      :     1.001860
      dz2     :     0.080934  d :     0.401597
      dxz     :     0.059095
      dyz     :     0.106753
      dx2y2   :     0.100430
      dxy     :     0.054384
      f0      :     0.007023  f :     0.043766
      f+1     :     0.007336
      f-1     :     0.005451
      f+2     :     0.005872
      f-2     :     0.006458
      f+3     :     0.005766
      f-3     :     0.005861
 62 C s       :     2.813054  s :     2.813054
      pz      :     0.985624  p :     2.998468
      px      :     1.013002
      py      :     0.999842
      dz2     :     0.058075  d :     0.379608
      dxz     :     0.089559
      dyz     :     0.090244
      dx2y2   :     0.057616
      dxy     :     0.084114
      f0      :     0.005668  f :     0.038818
      f+1     :     0.004647
      f-1     :     0.007187
      f+2     :     0.005573
      f-2     :     0.005138
      f+3     :     0.004354
      f-3     :     0.006251
 63 C s       :     2.809214  s :     2.809214
      pz      :     0.982814  p :     2.994147
      px      :     1.008595
      py      :     1.002739
      dz2     :     0.082614  d :     0.387845
      dxz     :     0.069609
      dyz     :     0.093969
      dx2y2   :     0.047673
      dxy     :     0.093979
      f0      :     0.007266  f :     0.039757
      f+1     :     0.003488
      f-1     :     0.006928
      f+2     :     0.006355
      f-2     :     0.006681
      f+3     :     0.004356
      f-3     :     0.004684
 64 C s       :     2.764670  s :     2.764670
      pz      :     0.995465  p :     3.003845
      px      :     0.998734
      py      :     1.009646
      dz2     :     0.113462  d :     0.450204
      dxz     :     0.038348
      dyz     :     0.094450
      dx2y2   :     0.111097
      dxy     :     0.092847
      f0      :     0.005875  f :     0.050682
      f+1     :     0.004564
      f-1     :     0.008132
      f+2     :     0.006438
      f-2     :     0.010069
      f+3     :     0.006209
      f-3     :     0.009395
 65 H s       :     0.812144  s :     0.812144
      pz      :     0.014197  p :     0.065403
      px      :     0.021914
      py      :     0.029292
 66 H s       :     0.813542  s :     0.813542
      pz      :     0.026673  p :     0.061769
      px      :     0.020881
      py      :     0.014215
 67 H s       :     0.812131  s :     0.812131
      pz      :     0.016357  p :     0.070713
      px      :     0.037270
      py      :     0.017086
 68 H s       :     0.814356  s :     0.814356
      pz      :     0.022733  p :     0.068403
      px      :     0.015271
      py      :     0.030399
 69 H s       :     0.817424  s :     0.817424
      pz      :     0.015832  p :     0.062955
      px      :     0.021476
      py      :     0.025647
 70 H s       :     0.818256  s :     0.818256
      pz      :     0.023828  p :     0.059265
      px      :     0.021881
      py      :     0.013556
 71 H s       :     0.819282  s :     0.819282
      pz      :     0.015605  p :     0.061736
      px      :     0.020483
      py      :     0.025648
 72 H s       :     0.814660  s :     0.814660
      pz      :     0.014891  p :     0.060243
      px      :     0.030704
      py      :     0.014648
 73 H s       :     0.813212  s :     0.813212
      pz      :     0.035573  p :     0.066188
      px      :     0.014546
      py      :     0.016068
 74 H s       :     0.811768  s :     0.811768
      pz      :     0.012983  p :     0.059109
      px      :     0.031522
      py      :     0.014603
 75 C s       :     2.781605  s :     2.781605
      pz      :     1.022365  p :     3.008306
      px      :     0.994278
      py      :     0.991664
      dz2     :     0.058171  d :     0.402847
      dxz     :     0.066597
      dyz     :     0.084647
      dx2y2   :     0.097170
      dxy     :     0.096262
      f0      :     0.005358  f :     0.043673
      f+1     :     0.005273
      f-1     :     0.003234
      f+2     :     0.005403
      f-2     :     0.005904
      f+3     :     0.010247
      f-3     :     0.008254
 76 C s       :     2.788081  s :     2.788081
      pz      :     1.028552  p :     3.000225
      px      :     0.987502
      py      :     0.984171
      dz2     :     0.050584  d :     0.398489
      dxz     :     0.084964
      dyz     :     0.075747
      dx2y2   :     0.084806
      dxy     :     0.102388
      f0      :     0.003743  f :     0.040612
      f+1     :     0.004548
      f-1     :     0.006754
      f+2     :     0.003893
      f-2     :     0.006091
      f+3     :     0.006472
      f-3     :     0.009110
 77 C s       :     2.776958  s :     2.776958
      pz      :     1.012600  p :     3.006529
      px      :     1.008066
      py      :     0.985863
      dz2     :     0.101485  d :     0.403936
      dxz     :     0.070548
      dyz     :     0.046592
      dx2y2   :     0.095873
      dxy     :     0.089437
      f0      :     0.006079  f :     0.045343
      f+1     :     0.004847
      f-1     :     0.002733
      f+2     :     0.009073
      f-2     :     0.007023
      f+3     :     0.007135
      f-3     :     0.008454
 78 C s       :     2.769663  s :     2.769663
      pz      :     1.003436  p :     2.995778
      px      :     1.004362
      py      :     0.987980
      dz2     :     0.051355  d :     0.444794
      dxz     :     0.096017
      dyz     :     0.096170
      dx2y2   :     0.106940
      dxy     :     0.094312
      f0      :     0.003492  f :     0.048535
      f+1     :     0.007256
      f-1     :     0.007735
      f+2     :     0.006940
      f-2     :     0.004429
      f+3     :     0.008804
      f-3     :     0.009880
 79 C s       :     2.772845  s :     2.772845
      pz      :     1.018410  p :     3.007709
      px      :     0.994730
      py      :     0.994570
      dz2     :     0.069190  d :     0.421069
      dxz     :     0.075546
      dyz     :     0.070361
      dx2y2   :     0.091231
      dxy     :     0.114741
      f0      :     0.005316  f :     0.045669
      f+1     :     0.004439
      f-1     :     0.005321
      f+2     :     0.004885
      f-2     :     0.007416
      f+3     :     0.010383
      f-3     :     0.007908
 80 H s       :     0.813759  s :     0.813759
      pz      :     0.033919  p :     0.065955
      px      :     0.016509
      py      :     0.015528
 81 H s       :     0.818707  s :     0.818707
      pz      :     0.021356  p :     0.066132
      px      :     0.013826
      py      :     0.030950
 82 H s       :     0.818698  s :     0.818698
      pz      :     0.020626  p :     0.065541
      px      :     0.027364
      py      :     0.017551
 83 H s       :     0.812643  s :     0.812643
      pz      :     0.031519  p :     0.069804
      px      :     0.020713
      py      :     0.017571
 84 H s       :     0.814446  s :     0.814446
      pz      :     0.038116  p :     0.066835
      px      :     0.014657
      py      :     0.014061
 85 H s       :     0.807557  s :     0.807557
      pz      :     0.017901  p :     0.066101
      px      :     0.016276
      py      :     0.031925
 86 H s       :     0.814467  s :     0.814467
      pz      :     0.025411  p :     0.066689
      px      :     0.025910
      py      :     0.015367
 87 H s       :     0.810453  s :     0.810453
      pz      :     0.024974  p :     0.057365
      px      :     0.012286
      py      :     0.020105
 88 H s       :     0.815388  s :     0.815388
      pz      :     0.019082  p :     0.065278
      px      :     0.023568
      py      :     0.022628
 89 H s       :     0.814104  s :     0.814104
      pz      :     0.034273  p :     0.067153
      px      :     0.017851
      py      :     0.015029


                      *****************************
                      * 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      6.1746     6.0000    -0.1746     4.0248     3.7066     0.3182
  1 C      6.1810     6.0000    -0.1810     4.0055     3.6857     0.3197
  2 C      6.1736     6.0000    -0.1736     3.9672     3.6503     0.3170
  3 C      6.1915     6.0000    -0.1915     4.0019     3.6798     0.3220
  4 C      6.1413     6.0000    -0.1413     4.0008     3.6821     0.3186
  5 H      0.9087     1.0000     0.0913     0.9839     0.9332     0.0507
  6 H      0.9162     1.0000     0.0838     0.9846     0.9322     0.0524
  7 H      0.9134     1.0000     0.0866     0.9843     0.9326     0.0518
  8 H      0.9166     1.0000     0.0834     0.9858     0.9339     0.0519
  9 H      0.9178     1.0000     0.0822     0.9854     0.9335     0.0519
 10 H      0.9200     1.0000     0.0800     0.9860     0.9347     0.0514
 11 H      0.9095     1.0000     0.0905     0.9844     0.9337     0.0507
 12 H      0.9148     1.0000     0.0852     0.9817     0.9279     0.0538
 13 H      0.9033     1.0000     0.0967     0.9861     0.9350     0.0511
 14 H      0.9162     1.0000     0.0838     0.9844     0.9294     0.0551
 15 C      6.1529     6.0000    -0.1529     4.0071     3.6886     0.3185
 16 C      6.1706     6.0000    -0.1706     4.0207     3.7035     0.3172
 17 C      6.1891     6.0000    -0.1891     4.0293     3.7065     0.3227
 18 C      6.1082     6.0000    -0.1082     3.9944     3.6789     0.3155
 19 C      6.2033     6.0000    -0.2033     4.0192     3.7000     0.3192
 20 H      0.9083     1.0000     0.0917     0.9814     0.9275     0.0539
 21 H      0.9271     1.0000     0.0729     0.9962     0.9451     0.0510
 22 H      0.9171     1.0000     0.0829     0.9882     0.9379     0.0504
 23 H      0.9148     1.0000     0.0852     0.9862     0.9334     0.0528
 24 H      0.9248     1.0000     0.0752     0.9923     0.9393     0.0530
 25 H      0.9138     1.0000     0.0862     0.9867     0.9346     0.0521
 26 H      0.9237     1.0000     0.0763     0.9936     0.9420     0.0515
 27 H      0.9130     1.0000     0.0870     0.9852     0.9325     0.0527
 28 H      0.9139     1.0000     0.0861     0.9846     0.9342     0.0504
 29 H      0.9197     1.0000     0.0803     0.9854     0.9310     0.0544
 30 C      6.1965     6.0000    -0.1965     3.9927     3.6717     0.3210
 31 C      6.2029     6.0000    -0.2029     3.9857     3.6547     0.3310
 32 C      6.1531     6.0000    -0.1531     3.9826     3.6582     0.3244
 33 C      6.2097     6.0000    -0.2097     4.0076     3.6803     0.3273
 34 C      6.1082     6.0000    -0.1082     3.9801     3.6706     0.3096
 35 H      0.9190     1.0000     0.0810     0.9836     0.9305     0.0531
 36 H      0.9103     1.0000     0.0897     0.9828     0.9292     0.0536
 37 H      0.9163     1.0000     0.0837     0.9836     0.9293     0.0543
 38 H      0.9092     1.0000     0.0908     0.9877     0.9369     0.0508
 39 H      0.9170     1.0000     0.0830     0.9899     0.9395     0.0504
 40 H      0.9014     1.0000     0.0986     0.9846     0.9339     0.0507
 41 H      0.9100     1.0000     0.0900     0.9808     0.9263     0.0545
 42 H      0.9129     1.0000     0.0871     0.9833     0.9294     0.0539
 43 H      0.9164     1.0000     0.0836     0.9928     0.9440     0.0488
 44 H      0.9170     1.0000     0.0830     0.9821     0.9256     0.0564
 45 C      6.2043     6.0000    -0.2043     4.0206     3.6936     0.3270
 46 C      6.1019     6.0000    -0.1019     3.9875     3.6795     0.3081
 47 C      6.1751     6.0000    -0.1751     3.9913     3.6712     0.3202
 48 C      6.1972     6.0000    -0.1972     3.9960     3.6710     0.3250
 49 C      6.1656     6.0000    -0.1656     4.0131     3.6862     0.3269
 50 H      0.9168     1.0000     0.0832     0.9823     0.9267     0.0556
 51 H      0.9054     1.0000     0.0946     0.9861     0.9341     0.0519
 52 H      0.9251     1.0000     0.0749     0.9904     0.9398     0.0505
 53 H      0.9148     1.0000     0.0852     0.9877     0.9364     0.0513
 54 H      0.9274     1.0000     0.0726     0.9925     0.9367     0.0558
 55 H      0.9220     1.0000     0.0780     0.9869     0.9339     0.0530
 56 H      0.9196     1.0000     0.0804     0.9827     0.9271     0.0556
 57 H      0.9120     1.0000     0.0880     0.9814     0.9283     0.0531
 58 H      0.9005     1.0000     0.0995     0.9830     0.9304     0.0526
 59 H      0.9154     1.0000     0.0846     0.9915     0.9404     0.0511
 60 C      6.2036     6.0000    -0.2036     4.0159     3.6954     0.3205
 61 C      6.1312     6.0000    -0.1312     3.9773     3.6628     0.3144
 62 C      6.2116     6.0000    -0.2116     4.0047     3.6685     0.3362
 63 C      6.1865     6.0000    -0.1865     4.0042     3.6679     0.3364
 64 C      6.1338     6.0000    -0.1338     3.9676     3.6539     0.3137
 65 H      0.9168     1.0000     0.0832     0.9828     0.9308     0.0520
 66 H      0.9156     1.0000     0.0844     0.9843     0.9313     0.0531
 67 H      0.9155     1.0000     0.0845     0.9912     0.9416     0.0496
 68 H      0.9073     1.0000     0.0927     0.9890     0.9397     0.0493
 69 H      0.9061     1.0000     0.0939     0.9857     0.9328     0.0529
 70 H      0.9078     1.0000     0.0922     0.9825     0.9280     0.0544
 71 H      0.9041     1.0000     0.0959     0.9842     0.9316     0.0525
 72 H      0.9167     1.0000     0.0833     0.9904     0.9355     0.0549
 73 H      0.9101     1.0000     0.0899     0.9866     0.9364     0.0502
 74 H      0.9344     1.0000     0.0656     0.9887     0.9340     0.0547
 75 C      6.1709     6.0000    -0.1709     3.9971     3.6739     0.3233
 76 C      6.2009     6.0000    -0.2009     4.0156     3.6891     0.3265
 77 C      6.1246     6.0000    -0.1246     3.9942     3.6783     0.3159
 78 C      6.1829     6.0000    -0.1829     3.9768     3.6544     0.3224
 79 C      6.1809     6.0000    -0.1809     3.9811     3.6585     0.3226
 80 H      0.9182     1.0000     0.0818     0.9860     0.9341     0.0520
 81 H      0.9036     1.0000     0.0964     0.9826     0.9320     0.0506
 82 H      0.9094     1.0000     0.0906     0.9875     0.9354     0.0521
 83 H      0.9117     1.0000     0.0883     0.9834     0.9323     0.0511
 84 H      0.9111     1.0000     0.0889     0.9877     0.9377     0.0500
 85 H      0.9126     1.0000     0.0874     0.9895     0.9389     0.0506
 86 H      0.9138     1.0000     0.0862     0.9858     0.9337     0.0521
 87 H      0.9191     1.0000     0.0809     0.9854     0.9306     0.0548
 88 H      0.9136     1.0000     0.0864     0.9855     0.9331     0.0524
 89 H      0.9244     1.0000     0.0756     0.9903     0.9377     0.0526

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9121 B(  0-C ,  4-C ) :   0.9136 B(  0-C ,  5-H ) :   0.9569 
B(  0-C ,  6-H ) :   0.9525 B(  1-C ,  2-C ) :   0.9017 B(  1-C ,  7-H ) :   0.9486 
B(  1-C ,  8-H ) :   0.9545 B(  2-C ,  3-C ) :   0.8841 B(  2-C ,  9-H ) :   0.9547 
B(  2-C , 10-H ) :   0.9609 B(  3-C ,  4-C ) :   0.9115 B(  3-C , 11-H ) :   0.9562 
B(  3-C , 12-H ) :   0.9526 B(  4-C , 13-H ) :   0.9490 B(  4-C , 14-H ) :   0.9488 
B( 15-C , 16-C ) :   0.9193 B( 15-C , 19-C ) :   0.9089 B( 15-C , 20-H ) :   0.9450 
B( 15-C , 21-H ) :   0.9562 B( 16-C , 17-C ) :   0.9208 B( 16-C , 22-H ) :   0.9517 
B( 16-C , 23-H ) :   0.9443 B( 17-C , 18-C ) :   0.9108 B( 17-C , 24-H ) :   0.9538 
B( 17-C , 25-H ) :   0.9472 B( 18-C , 19-C ) :   0.9159 B( 18-C , 26-H ) :   0.9535 
B( 18-C , 27-H ) :   0.9428 B( 19-C , 28-H ) :   0.9544 B( 19-C , 29-H ) :   0.9496 
B( 30-C , 31-C ) :   0.8923 B( 30-C , 34-C ) :   0.9090 B( 30-C , 35-H ) :   0.9534 
B( 30-C , 36-H ) :   0.9477 B( 31-C , 32-C ) :   0.8953 B( 31-C , 37-H ) :   0.9502 
B( 31-C , 38-H ) :   0.9532 B( 32-C , 33-C ) :   0.8986 B( 32-C , 39-H ) :   0.9578 
B( 32-C , 40-H ) :   0.9445 B( 33-C , 34-C ) :   0.9084 B( 33-C , 41-H ) :   0.9486 
B( 33-C , 42-H ) :   0.9495 B( 34-C , 43-H ) :   0.9557 B( 34-C , 44-H ) :   0.9419 
B( 45-C , 46-C ) :   0.9122 B( 45-C , 49-C ) :   0.9129 B( 45-C , 50-H ) :   0.9428 
B( 45-C , 51-H ) :   0.9488 B( 46-C , 47-C ) :   0.9085 B( 46-C , 52-H ) :   0.9562 
B( 46-C , 53-H ) :   0.9459 B( 47-C , 48-C ) :   0.8990 B( 47-C , 54-H ) :   0.9474 
B( 47-C , 55-H ) :   0.9548 B( 48-C , 49-C ) :   0.9131 B( 48-C , 56-H ) :   0.9439 
B( 48-C , 57-H ) :   0.9509 B( 49-C , 58-H ) :   0.9413 B( 49-C , 59-H ) :   0.9529 
B( 60-C , 61-C ) :   0.9008 B( 60-C , 64-C ) :   0.9036 B( 60-C , 65-H ) :   0.9588 
B( 60-C , 66-H ) :   0.9511 B( 61-C , 62-C ) :   0.9016 B( 61-C , 67-H ) :   0.9534 
B( 61-C , 68-H ) :   0.9511 B( 62-C , 63-C ) :   0.9054 B( 62-C , 69-H ) :   0.9450 
B( 62-C , 70-H ) :   0.9433 B( 63-C , 64-C ) :   0.9033 B( 63-C , 71-H ) :   0.9410 
B( 63-C , 72-H ) :   0.9481 B( 64-C , 73-H ) :   0.9475 B( 64-C , 74-H ) :   0.9525 
B( 75-C , 76-C ) :   0.9034 B( 75-C , 79-C ) :   0.9014 B( 75-C , 80-H ) :   0.9555 
B( 75-C , 81-H ) :   0.9498 B( 76-C , 77-C ) :   0.9109 B( 76-C , 82-H ) :   0.9478 
B( 76-C , 83-H ) :   0.9580 B( 77-C , 78-C ) :   0.8972 B( 77-C , 84-H ) :   0.9486 
B( 77-C , 85-H ) :   0.9541 B( 78-C , 79-C ) :   0.8925 B( 78-C , 86-H ) :   0.9504 
B( 78-C , 87-H ) :   0.9576 B( 79-C , 88-H ) :   0.9499 B( 79-C , 89-H ) :   0.9588 



                *******************************************
                * 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 :   -0.230301
   1 C :   -0.228744
   2 C :   -0.229876
   3 C :   -0.243958
   4 C :   -0.189868
   5 H :    0.117436
   6 H :    0.110331
   7 H :    0.111640
   8 H :    0.109406
   9 H :    0.110088
  10 H :    0.109987
  11 H :    0.117301
  12 H :    0.111534
  13 H :    0.118470
  14 H :    0.107719
  15 C :   -0.209667
  16 C :   -0.213617
  17 C :   -0.237244
  18 C :   -0.166678
  19 C :   -0.247424
  20 H :    0.114453
  21 H :    0.100312
  22 H :    0.108680
  23 H :    0.108166
  24 H :    0.103591
  25 H :    0.109564
  26 H :    0.103039
  27 H :    0.108667
  28 H :    0.111072
  29 H :    0.105974
  30 C :   -0.244971
  31 C :   -0.244873
  32 C :   -0.209415
  33 C :   -0.254091
  34 C :   -0.162569
  35 H :    0.107381
  36 H :    0.115289
  37 H :    0.108418
  38 H :    0.114969
  39 H :    0.109414
  40 H :    0.120066
  41 H :    0.114298
  42 H :    0.112323
  43 H :    0.107578
  44 H :    0.106305
  45 C :   -0.243419
  46 C :   -0.163494
  47 C :   -0.227718
  48 C :   -0.233502
  49 C :   -0.218512
  50 H :    0.105034
  51 H :    0.116960
  52 H :    0.100333
  53 H :    0.111149
  54 H :    0.102694
  55 H :    0.102815
  56 H :    0.104150
  57 H :    0.111514
  58 H :    0.120236
  59 H :    0.109145
  60 C :   -0.243260
  61 C :   -0.190515
  62 C :   -0.250452
  63 C :   -0.235840
  64 C :   -0.191909
  65 H :    0.108742
  66 H :    0.108522
  67 H :    0.108754
  68 H :    0.116042
  69 H :    0.117028
  70 H :    0.114030
  71 H :    0.116525
  72 H :    0.114279
  73 H :    0.114379
  74 H :    0.093989
  75 C :   -0.220449
  76 C :   -0.245205
  77 C :   -0.180213
  78 C :   -0.230718
  79 C :   -0.231556
  80 H :    0.107756
  81 H :    0.118968
  82 H :    0.114983
  83 H :    0.112985
  84 H :    0.111040
  85 H :    0.110782
  86 H :    0.112124
  87 H :    0.106147
  88 H :    0.111942
  89 H :    0.103541
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.266459
   1 C :   -0.256627
   2 C :   -0.265214
   3 C :   -0.263829
   4 C :   -0.255194
   5 H :    0.128483
   6 H :    0.131856
   7 H :    0.129074
   8 H :    0.131399
   9 H :    0.127104
  10 H :    0.124021
  11 H :    0.123549
  12 H :    0.135365
  13 H :    0.131713
  14 H :    0.145124
  15 C :   -0.264823
  16 C :   -0.267036
  17 C :   -0.261886
  18 C :   -0.262125
  19 C :   -0.285082
  20 H :    0.144432
  21 H :    0.127707
  22 H :    0.132518
  23 H :    0.141195
  24 H :    0.129844
  25 H :    0.131373
  26 H :    0.130681
  27 H :    0.140469
  28 H :    0.122778
  29 H :    0.140671
  30 C :   -0.283983
  31 C :   -0.244401
  32 C :   -0.241356
  33 C :   -0.268470
  34 C :   -0.282675
  35 H :    0.135210
  36 H :    0.135607
  37 H :    0.129478
  38 H :    0.120764
  39 H :    0.121658
  40 H :    0.123603
  41 H :    0.136175
  42 H :    0.134264
  43 H :    0.128907
  44 H :    0.153939
  45 C :   -0.263019
  46 C :   -0.282262
  47 C :   -0.288016
  48 C :   -0.278744
  49 C :   -0.241127
  50 H :    0.139269
  51 H :    0.133111
  52 H :    0.132539
  53 H :    0.136271
  54 H :    0.139205
  55 H :    0.138119
  56 H :    0.137742
  57 H :    0.136795
  58 H :    0.133013
  59 H :    0.126587
  60 C :   -0.272762
  61 C :   -0.252822
  62 C :   -0.249281
  63 C :   -0.250872
  64 C :   -0.289701
  65 H :    0.132194
  66 H :    0.135290
  67 H :    0.125875
  68 H :    0.126224
  69 H :    0.129714
  70 H :    0.132821
  71 H :    0.128643
  72 H :    0.135460
  73 H :    0.130095
  74 H :    0.139610
  75 C :   -0.255229
  76 C :   -0.246190
  77 C :   -0.251588
  78 C :   -0.278978
  79 C :   -0.267188
  80 H :    0.130511
  81 H :    0.124435
  82 H :    0.126077
  83 H :    0.126637
  84 H :    0.127707
  85 H :    0.135606
  86 H :    0.128323
  87 H :    0.143064
  88 H :    0.129026
  89 H :    0.128018

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774931  s :     2.774931
      pz      :     1.019573  p :     3.030974
      px      :     1.008725
      py      :     1.002676
      dz2     :     0.101582  d :     0.414703
      dxz     :     0.042613
      dyz     :     0.078479
      dx2y2   :     0.103124
      dxy     :     0.088905
      f0      :     0.005287  f :     0.045851
      f+1     :     0.003663
      f-1     :     0.007092
      f+2     :     0.005872
      f-2     :     0.008940
      f+3     :     0.006925
      f-3     :     0.008072
  1 C s       :     2.779533  s :     2.779533
      pz      :     1.009829  p :     3.024935
      px      :     1.010007
      py      :     1.005099
      dz2     :     0.062259  d :     0.406522
      dxz     :     0.083043
      dyz     :     0.103643
      dx2y2   :     0.077791
      dxy     :     0.079786
      f0      :     0.007013  f :     0.045637
      f+1     :     0.005319
      f-1     :     0.006786
      f+2     :     0.006470
      f-2     :     0.006779
      f+3     :     0.006043
      f-3     :     0.007226
  2 C s       :     2.767679  s :     2.767679
      pz      :     1.015703  p :     3.035739
      px      :     1.018986
      py      :     1.001050
      dz2     :     0.104620  d :     0.415899
      dxz     :     0.051392
      dyz     :     0.070038
      dx2y2   :     0.076862
      dxy     :     0.112988
      f0      :     0.005914  f :     0.045897
      f+1     :     0.005835
      f-1     :     0.005356
      f+2     :     0.008263
      f-2     :     0.005823
      f+3     :     0.006147
      f-3     :     0.008559
  3 C s       :     2.776968  s :     2.776968
      pz      :     1.020093  p :     3.032151
      px      :     1.009719
      py      :     1.002340
      dz2     :     0.083007  d :     0.409586
      dxz     :     0.047640
      dyz     :     0.106186
      dx2y2   :     0.110666
      dxy     :     0.062088
      f0      :     0.005437  f :     0.045123
      f+1     :     0.005790
      f-1     :     0.007861
      f+2     :     0.006425
      f-2     :     0.004925
      f+3     :     0.009295
      f-3     :     0.005389
  4 C s       :     2.788870  s :     2.788870
      pz      :     1.008273  p :     3.018599
      px      :     1.005403
      py      :     1.004923
      dz2     :     0.078367  d :     0.403438
      dxz     :     0.099001
      dyz     :     0.057401
      dx2y2   :     0.084516
      dxy     :     0.084153
      f0      :     0.005108  f :     0.044287
      f+1     :     0.006996
      f-1     :     0.006212
      f+2     :     0.006590
      f-2     :     0.006495
      f+3     :     0.007733
      f-3     :     0.005153
  5 H s       :     0.802987  s :     0.802987
      pz      :     0.036171  p :     0.068530
      px      :     0.015987
      py      :     0.016372
  6 H s       :     0.802392  s :     0.802392
      pz      :     0.016419  p :     0.065752
      px      :     0.034011
      py      :     0.015322
  7 H s       :     0.804564  s :     0.804564
      pz      :     0.020681  p :     0.066362
      px      :     0.028569
      py      :     0.017112
  8 H s       :     0.802996  s :     0.802996
      pz      :     0.023398  p :     0.065605
      px      :     0.016368
      py      :     0.025840
  9 H s       :     0.803091  s :     0.803091
      pz      :     0.036226  p :     0.069805
      px      :     0.017392
      py      :     0.016187
 10 H s       :     0.803595  s :     0.803595
      pz      :     0.018182  p :     0.072384
      px      :     0.028727
      py      :     0.025475
 11 H s       :     0.805771  s :     0.805771
      pz      :     0.030020  p :     0.070680
      px      :     0.017163
      py      :     0.023497
 12 H s       :     0.800816  s :     0.800816
      pz      :     0.014541  p :     0.063819
      px      :     0.035106
      py      :     0.014171
 13 H s       :     0.803363  s :     0.803363
      pz      :     0.014870  p :     0.064925
      px      :     0.017423
      py      :     0.032633
 14 H s       :     0.796061  s :     0.796061
      pz      :     0.025422  p :     0.058815
      px      :     0.021199
      py      :     0.012194
 15 C s       :     2.768256  s :     2.768256
      pz      :     1.009248  p :     3.017697
      px      :     1.000925
      py      :     1.007523
      dz2     :     0.062978  d :     0.429082
      dxz     :     0.107646
      dyz     :     0.083566
      dx2y2   :     0.076620
      dxy     :     0.098272
      f0      :     0.005263  f :     0.049789
      f+1     :     0.007405
      f-1     :     0.007654
      f+2     :     0.006204
      f-2     :     0.008117
      f+3     :     0.008743
      f-3     :     0.006402
 16 C s       :     2.767427  s :     2.767427
      pz      :     1.011432  p :     3.022473
      px      :     1.002812
      py      :     1.008229
      dz2     :     0.108731  d :     0.427371
      dxz     :     0.083746
      dyz     :     0.036323
      dx2y2   :     0.118541
      dxy     :     0.080030
      f0      :     0.005016  f :     0.049765
      f+1     :     0.006788
      f-1     :     0.005404
      f+2     :     0.008249
      f-2     :     0.008746
      f+3     :     0.007015
      f-3     :     0.008547
 17 C s       :     2.773324  s :     2.773324
      pz      :     1.006436  p :     3.018813
      px      :     0.998996
      py      :     1.013380
      dz2     :     0.077846  d :     0.421860
      dxz     :     0.090301
      dyz     :     0.093710
      dx2y2   :     0.059328
      dxy     :     0.100676
      f0      :     0.007619  f :     0.047889
      f+1     :     0.008026
      f-1     :     0.004696
      f+2     :     0.008575
      f-2     :     0.006437
      f+3     :     0.006012
      f-3     :     0.006524
 18 C s       :     2.767315  s :     2.767315
      pz      :     1.000672  p :     3.015907
      px      :     1.005458
      py      :     1.009777
      dz2     :     0.081421  d :     0.429787
      dxz     :     0.094729
      dyz     :     0.078583
      dx2y2   :     0.078660
      dxy     :     0.096395
      f0      :     0.005231  f :     0.049116
      f+1     :     0.008629
      f-1     :     0.006412
      f+2     :     0.009401
      f-2     :     0.005831
      f+3     :     0.007516
      f-3     :     0.006096
 19 C s       :     2.755775  s :     2.755775
      pz      :     1.011207  p :     3.023483
      px      :     0.999006
      py      :     1.013270
      dz2     :     0.070186  d :     0.454303
      dxz     :     0.117273
      dyz     :     0.068106
      dx2y2   :     0.118712
      dxy     :     0.080026
      f0      :     0.005295  f :     0.051522
      f+1     :     0.009042
      f-1     :     0.005588
      f+2     :     0.007894
      f-2     :     0.006290
      f+3     :     0.007459
      f-3     :     0.009954
 20 H s       :     0.798156  s :     0.798156
      pz      :     0.018357  p :     0.057412
      px      :     0.017860
      py      :     0.021195
 21 H s       :     0.800317  s :     0.800317
      pz      :     0.028847  p :     0.071977
      px      :     0.022392
      py      :     0.020738
 22 H s       :     0.799066  s :     0.799066
      pz      :     0.036355  p :     0.068416
      px      :     0.015747
      py      :     0.016314
 23 H s       :     0.796702  s :     0.796702
      pz      :     0.013958  p :     0.062103
      px      :     0.013629
      py      :     0.034516
 24 H s       :     0.802549  s :     0.802549
      pz      :     0.024067  p :     0.067607
      px      :     0.018016
      py      :     0.025525
 25 H s       :     0.804698  s :     0.804698
      pz      :     0.015691  p :     0.063929
      px      :     0.025818
      py      :     0.022419
 26 H s       :     0.799583  s :     0.799583
      pz      :     0.016048  p :     0.069736
      px      :     0.021036
      py      :     0.032652
 27 H s       :     0.798862  s :     0.798862
      pz      :     0.027548  p :     0.060670
      px      :     0.012614
      py      :     0.020507
 28 H s       :     0.804441  s :     0.804441
      pz      :     0.019516  p :     0.072781
      px      :     0.017669
      py      :     0.035596
 29 H s       :     0.799024  s :     0.799024
      pz      :     0.025287  p :     0.060305
      px      :     0.021389
      py      :     0.013629
 30 C s       :     2.777461  s :     2.777461
      pz      :     1.020342  p :     3.024163
      px      :     0.987600
      py      :     1.016221
      dz2     :     0.059116  d :     0.433565
      dxz     :     0.101536
      dyz     :     0.087973
      dx2y2   :     0.098539
      dxy     :     0.086400
      f0      :     0.005017  f :     0.048795
      f+1     :     0.006319
      f-1     :     0.007874
      f+2     :     0.006561
      f-2     :     0.005732
      f+3     :     0.010246
      f-3     :     0.007046
 31 C s       :     2.805513  s :     2.805513
      pz      :     1.025573  p :     3.025450
      px      :     0.986174
      py      :     1.013703
      dz2     :     0.095846  d :     0.373975
      dxz     :     0.066303
      dyz     :     0.033367
      dx2y2   :     0.096683
      dxy     :     0.081777
      f0      :     0.005585  f :     0.039464
      f+1     :     0.004414
      f-1     :     0.002755
      f+2     :     0.006394
      f-2     :     0.007083
      f+3     :     0.006303
      f-3     :     0.006930
 32 C s       :     2.800714  s :     2.800714
      pz      :     1.035285  p :     3.036561
      px      :     0.997608
      py      :     1.003667
      dz2     :     0.053580  d :     0.364506
      dxz     :     0.079612
      dyz     :     0.074708
      dx2y2   :     0.062774
      dxy     :     0.093832
      f0      :     0.004187  f :     0.039575
      f+1     :     0.004367
      f-1     :     0.006907
      f+2     :     0.004381
      f-2     :     0.005973
      f+3     :     0.005642
      f-3     :     0.008117
 33 C s       :     2.794050  s :     2.794050
      pz      :     1.020838  p :     3.020113
      px      :     1.000567
      py      :     0.998708
      dz2     :     0.079113  d :     0.410071
      dxz     :     0.087552
      dyz     :     0.050513
      dx2y2   :     0.109198
      dxy     :     0.083697
      f0      :     0.005212  f :     0.044236
      f+1     :     0.007004
      f-1     :     0.003405
      f+2     :     0.007293
      f-2     :     0.005442
      f+3     :     0.006937
      f-3     :     0.008944
 34 C s       :     2.766478  s :     2.766478
      pz      :     0.997530  p :     3.024842
      px      :     1.000305
      py      :     1.027007
      dz2     :     0.088380  d :     0.439964
      dxz     :     0.079234
      dyz     :     0.067683
      dx2y2   :     0.088927
      dxy     :     0.115740
      f0      :     0.005623  f :     0.051392
      f+1     :     0.004064
      f-1     :     0.007464
      f+2     :     0.007853
      f-2     :     0.008870
      f+3     :     0.009943
      f-3     :     0.007574
 35 H s       :     0.801305  s :     0.801305
      pz      :     0.020836  p :     0.063485
      px      :     0.015640
      py      :     0.027010
 36 H s       :     0.802841  s :     0.802841
      pz      :     0.025219  p :     0.061551
      px      :     0.023666
      py      :     0.012666
 37 H s       :     0.807300  s :     0.807300
      pz      :     0.036064  p :     0.063223
      px      :     0.013406
      py      :     0.013753
 38 H s       :     0.808760  s :     0.808760
      pz      :     0.017356  p :     0.070476
      px      :     0.016163
      py      :     0.036957
 39 H s       :     0.806635  s :     0.806635
      pz      :     0.030477  p :     0.071707
      px      :     0.018617
      py      :     0.022612
 40 H s       :     0.809201  s :     0.809201
      pz      :     0.019793  p :     0.067196
      px      :     0.028782
      py      :     0.018622
 41 H s       :     0.804800  s :     0.804800
      pz      :     0.015469  p :     0.059025
      px      :     0.012021
      py      :     0.031536
 42 H s       :     0.803456  s :     0.803456
      pz      :     0.033039  p :     0.062280
      px      :     0.015485
      py      :     0.013756
 43 H s       :     0.796883  s :     0.796883
      pz      :     0.021868  p :     0.074210
      px      :     0.025135
      py      :     0.027207
 44 H s       :     0.794156  s :     0.794156
      pz      :     0.028974  p :     0.051905
      px      :     0.011474
      py      :     0.011457
 45 C s       :     2.794667  s :     2.794667
      pz      :     1.018532  p :     3.012552
      px      :     1.008226
      py      :     0.985793
      dz2     :     0.093676  d :     0.410177
      dxz     :     0.070437
      dyz     :     0.107887
      dx2y2   :     0.093469
      dxy     :     0.044709
      f0      :     0.007993  f :     0.045622
      f+1     :     0.009428
      f-1     :     0.009424
      f+2     :     0.004103
      f-2     :     0.006022
      f+3     :     0.005388
      f-3     :     0.003265
 46 C s       :     2.757932  s :     2.757932
      pz      :     1.009953  p :     3.025905
      px      :     1.021883
      py      :     0.994069
      dz2     :     0.103547  d :     0.447962
      dxz     :     0.083922
      dyz     :     0.111796
      dx2y2   :     0.053129
      dxy     :     0.095568
      f0      :     0.008932  f :     0.050463
      f+1     :     0.006874
      f-1     :     0.012514
      f+2     :     0.006252
      f-2     :     0.004803
      f+3     :     0.004511
      f-3     :     0.006576
 47 C s       :     2.768635  s :     2.768635
      pz      :     1.007605  p :     3.020190
      px      :     1.012795
      py      :     0.999790
      dz2     :     0.083025  d :     0.448536
      dxz     :     0.094276
      dyz     :     0.102057
      dx2y2   :     0.081321
      dxy     :     0.087856
      f0      :     0.009330  f :     0.050655
      f+1     :     0.004275
      f-1     :     0.009292
      f+2     :     0.008231
      f-2     :     0.006881
      f+3     :     0.006105
      f-3     :     0.006539
 48 C s       :     2.787057  s :     2.787057
      pz      :     1.009503  p :     3.016871
      px      :     1.008464
      py      :     0.998903
      dz2     :     0.116442  d :     0.426138
      dxz     :     0.070251
      dyz     :     0.094362
      dx2y2   :     0.074753
      dxy     :     0.070330
      f0      :     0.008028  f :     0.048678
      f+1     :     0.008685
      f-1     :     0.008474
      f+2     :     0.008604
      f-2     :     0.007623
      f+3     :     0.004814
      f-3     :     0.002451
 49 C s       :     2.801745  s :     2.801745
      pz      :     1.002794  p :     3.022965
      px      :     1.030782
      py      :     0.989389
      dz2     :     0.061790  d :     0.375991
      dxz     :     0.088500
      dyz     :     0.093153
      dx2y2   :     0.065368
      dxy     :     0.067179
      f0      :     0.008201  f :     0.040427
      f+1     :     0.002954
      f-1     :     0.007668
      f+2     :     0.005251
      f-2     :     0.006161
      f+3     :     0.003657
      f-3     :     0.006536
 50 H s       :     0.805248  s :     0.805248
      pz      :     0.011404  p :     0.055484
      px      :     0.033095
      py      :     0.010984
 51 H s       :     0.803934  s :     0.803934
      pz      :     0.017809  p :     0.062955
      px      :     0.015721
      py      :     0.029425
 52 H s       :     0.796806  s :     0.796806
      pz      :     0.016802  p :     0.070656
      px      :     0.031590
      py      :     0.022263
 53 H s       :     0.798932  s :     0.798932
      pz      :     0.022438  p :     0.064797
      px      :     0.024539
      py      :     0.017821
 54 H s       :     0.798815  s :     0.798815
      pz      :     0.024350  p :     0.061980
      px      :     0.024071
      py      :     0.013559
 55 H s       :     0.798065  s :     0.798065
      pz      :     0.016544  p :     0.063816
      px      :     0.029502
      py      :     0.017770
 56 H s       :     0.805869  s :     0.805869
      pz      :     0.011908  p :     0.056389
      px      :     0.032217
      py      :     0.012264
 57 H s       :     0.801897  s :     0.801897
      pz      :     0.013261  p :     0.061308
      px      :     0.019663
      py      :     0.028385
 58 H s       :     0.805093  s :     0.805093
      pz      :     0.020205  p :     0.061894
      px      :     0.028018
      py      :     0.013671
 59 H s       :     0.803702  s :     0.803702
      pz      :     0.022584  p :     0.069712
      px      :     0.026104
      py      :     0.021023
 60 C s       :     2.775047  s :     2.775047
      pz      :     0.988532  p :     3.021390
      px      :     1.019359
      py      :     1.013499
      dz2     :     0.092550  d :     0.428409
      dxz     :     0.099583
      dyz     :     0.070785
      dx2y2   :     0.076486
      dxy     :     0.089006
      f0      :     0.006213  f :     0.047915
      f+1     :     0.006626
      f-1     :     0.009150
      f+2     :     0.006063
      f-2     :     0.005733
      f+3     :     0.008068
      f-3     :     0.006062
 61 C s       :     2.780162  s :     2.780162
      pz      :     1.002467  p :     3.038343
      px      :     1.027068
      py      :     1.008808
      dz2     :     0.079645  d :     0.390815
      dxz     :     0.057816
      dyz     :     0.103045
      dx2y2   :     0.097306
      dxy     :     0.053004
      f0      :     0.007010  f :     0.043502
      f+1     :     0.007270
      f-1     :     0.005493
      f+2     :     0.005784
      f-2     :     0.006409
      f+3     :     0.005640
      f-3     :     0.005896
 62 C s       :     2.819425  s :     2.819425
      pz      :     0.993087  p :     3.022259
      px      :     1.025069
      py      :     1.004104
      dz2     :     0.057124  d :     0.369034
      dxz     :     0.086048
      dyz     :     0.087590
      dx2y2   :     0.058124
      dxy     :     0.080148
      f0      :     0.005713  f :     0.038563
      f+1     :     0.004599
      f-1     :     0.007175
      f+2     :     0.005555
      f-2     :     0.004997
      f+3     :     0.004280
      f-3     :     0.006244
 63 C s       :     2.815942  s :     2.815942
      pz      :     0.986574  p :     3.018048
      px      :     1.021623
      py      :     1.009852
      dz2     :     0.081963  d :     0.377398
      dxz     :     0.068049
      dyz     :     0.090152
      dx2y2   :     0.046666
      dxy     :     0.090569
      f0      :     0.007240  f :     0.039483
      f+1     :     0.003449
      f-1     :     0.006928
      f+2     :     0.006365
      f-2     :     0.006595
      f+3     :     0.004306
      f-3     :     0.004601
 64 C s       :     2.770214  s :     2.770214
      pz      :     1.004978  p :     3.029373
      px      :     1.010372
      py      :     1.014023
      dz2     :     0.109579  d :     0.439698
      dxz     :     0.038015
      dyz     :     0.092144
      dx2y2   :     0.109441
      dxy     :     0.090519
      f0      :     0.005722  f :     0.050416
      f+1     :     0.004489
      f-1     :     0.008126
      f+2     :     0.006427
      f-2     :     0.010146
      f+3     :     0.006162
      f-3     :     0.009343
 65 H s       :     0.801053  s :     0.801053
      pz      :     0.014837  p :     0.066753
      px      :     0.022305
      py      :     0.029611
 66 H s       :     0.801643  s :     0.801643
      pz      :     0.026865  p :     0.063067
      px      :     0.021392
      py      :     0.014810
 67 H s       :     0.802160  s :     0.802160
      pz      :     0.017024  p :     0.071965
      px      :     0.037277
      py      :     0.017663
 68 H s       :     0.804124  s :     0.804124
      pz      :     0.023183  p :     0.069653
      px      :     0.015924
      py      :     0.030546
 69 H s       :     0.806408  s :     0.806408
      pz      :     0.016353  p :     0.063877
      px      :     0.021815
      py      :     0.025710
 70 H s       :     0.806986  s :     0.806986
      pz      :     0.024020  p :     0.060193
      px      :     0.022191
      py      :     0.013982
 71 H s       :     0.808641  s :     0.808641
      pz      :     0.016038  p :     0.062716
      px      :     0.020858
      py      :     0.025821
 72 H s       :     0.803289  s :     0.803289
      pz      :     0.015300  p :     0.061251
      px      :     0.030679
      py      :     0.015272
 73 H s       :     0.802357  s :     0.802357
      pz      :     0.035602  p :     0.067548
      px      :     0.015215
      py      :     0.016731
 74 H s       :     0.799992  s :     0.799992
      pz      :     0.013562  p :     0.060397
      px      :     0.031643
      py      :     0.015192
 75 C s       :     2.787382  s :     2.787382
      pz      :     1.037279  p :     3.032079
      px      :     0.996518
      py      :     0.998282
      dz2     :     0.054751  d :     0.392352
      dxz     :     0.067104
      dyz     :     0.081243
      dx2y2   :     0.096356
      dxy     :     0.092898
      f0      :     0.005255  f :     0.043417
      f+1     :     0.005242
      f-1     :     0.003159
      f+2     :     0.005305
      f-2     :     0.005918
      f+3     :     0.010342
      f-3     :     0.008196
 76 C s       :     2.794056  s :     2.794056
      pz      :     1.041360  p :     3.023043
      px      :     0.995334
      py      :     0.986349
      dz2     :     0.049333  d :     0.388805
      dxz     :     0.081840
      dyz     :     0.073681
      dx2y2   :     0.085072
      dxy     :     0.098879
      f0      :     0.003722  f :     0.040287
      f+1     :     0.004452
      f-1     :     0.006715
      f+2     :     0.003873
      f-2     :     0.005972
      f+3     :     0.006422
      f-3     :     0.009131
 77 C s       :     2.782752  s :     2.782752
      pz      :     1.024111  p :     3.030474
      px      :     1.012657
      py      :     0.993707
      dz2     :     0.097342  d :     0.393239
      dxz     :     0.070404
      dyz     :     0.044749
      dx2y2   :     0.092706
      dxy     :     0.088039
      f0      :     0.005798  f :     0.045122
      f+1     :     0.004902
      f-1     :     0.002793
      f+2     :     0.009078
      f-2     :     0.006976
      f+3     :     0.007020
      f-3     :     0.008555
 78 C s       :     2.775545  s :     2.775545
      pz      :     1.016449  p :     3.020426
      px      :     1.008628
      py      :     0.995349
      dz2     :     0.050706  d :     0.434801
      dxz     :     0.092566
      dyz     :     0.092801
      dx2y2   :     0.103662
      dxy     :     0.095067
      f0      :     0.003500  f :     0.048207
      f+1     :     0.007160
      f-1     :     0.007652
      f+2     :     0.006755
      f-2     :     0.004439
      f+3     :     0.008818
      f-3     :     0.009882
 79 C s       :     2.778827  s :     2.778827
      pz      :     1.032161  p :     3.031859
      px      :     1.002074
      py      :     0.997623
      dz2     :     0.065975  d :     0.411135
      dxz     :     0.073916
      dyz     :     0.069138
      dx2y2   :     0.090415
      dxy     :     0.111690
      f0      :     0.005200  f :     0.045368
      f+1     :     0.004302
      f-1     :     0.005387
      f+2     :     0.004880
      f-2     :     0.007346
      f+3     :     0.010483
      f-3     :     0.007770
 80 H s       :     0.802233  s :     0.802233
      pz      :     0.033998  p :     0.067257
      px      :     0.017112
      py      :     0.016146
 81 H s       :     0.808307  s :     0.808307
      pz      :     0.021839  p :     0.067258
      px      :     0.014441
      py      :     0.030978
 82 H s       :     0.807149  s :     0.807149
      pz      :     0.021133  p :     0.066773
      px      :     0.027660
      py      :     0.017980
 83 H s       :     0.802359  s :     0.802359
      pz      :     0.031737  p :     0.071004
      px      :     0.021162
      py      :     0.018106
 84 H s       :     0.804316  s :     0.804316
      pz      :     0.038026  p :     0.067977
      px      :     0.015289
      py      :     0.014662
 85 H s       :     0.797139  s :     0.797139
      pz      :     0.018317  p :     0.067254
      px      :     0.016922
      py      :     0.032016
 86 H s       :     0.803636  s :     0.803636
      pz      :     0.025746  p :     0.068041
      px      :     0.026259
      py      :     0.016035
 87 H s       :     0.798332  s :     0.798332
      pz      :     0.025203  p :     0.058604
      px      :     0.012886
      py      :     0.020515
 88 H s       :     0.804410  s :     0.804410
      pz      :     0.019643  p :     0.066564
      px      :     0.023971
      py      :     0.022950
 89 H s       :     0.803472  s :     0.803472
      pz      :     0.034353  p :     0.068510
      px      :     0.018482
      py      :     0.015675


                      *****************************
                      * 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      6.2303     6.0000    -0.2303     4.0098     3.6954     0.3144
  1 C      6.2287     6.0000    -0.2287     3.9879     3.6722     0.3157
  2 C      6.2299     6.0000    -0.2299     3.9571     3.6441     0.3130
  3 C      6.2440     6.0000    -0.2440     3.9914     3.6733     0.3180
  4 C      6.1899     6.0000    -0.1899     3.9922     3.6776     0.3146
  5 H      0.8826     1.0000     0.1174     0.9744     0.9248     0.0497
  6 H      0.8897     1.0000     0.1103     0.9756     0.9243     0.0513
  7 H      0.8884     1.0000     0.1116     0.9772     0.9266     0.0506
  8 H      0.8906     1.0000     0.1094     0.9773     0.9265     0.0508
  9 H      0.8899     1.0000     0.1101     0.9760     0.9253     0.0507
 10 H      0.8900     1.0000     0.1100     0.9759     0.9258     0.0501
 11 H      0.8827     1.0000     0.1173     0.9752     0.9256     0.0496
 12 H      0.8885     1.0000     0.1115     0.9719     0.9192     0.0527
 13 H      0.8815     1.0000     0.1185     0.9791     0.9290     0.0501
 14 H      0.8923     1.0000     0.1077     0.9756     0.9215     0.0541
 15 C      6.2097     6.0000    -0.2097     3.9958     3.6815     0.3142
 16 C      6.2136     6.0000    -0.2136     4.0006     3.6879     0.3128
 17 C      6.2372     6.0000    -0.2372     4.0071     3.6888     0.3183
 18 C      6.1667     6.0000    -0.1667     3.9832     3.6717     0.3114
 19 C      6.2474     6.0000    -0.2474     3.9965     3.6821     0.3145
 20 H      0.8855     1.0000     0.1145     0.9739     0.9210     0.0529
 21 H      0.8997     1.0000     0.1003     0.9892     0.9395     0.0498
 22 H      0.8913     1.0000     0.1087     0.9819     0.9327     0.0491
 23 H      0.8918     1.0000     0.1082     0.9786     0.9268     0.0517
 24 H      0.8964     1.0000     0.1036     0.9866     0.9348     0.0518
 25 H      0.8904     1.0000     0.1096     0.9793     0.9284     0.0509
 26 H      0.8970     1.0000     0.1030     0.9875     0.9372     0.0503
 27 H      0.8913     1.0000     0.1087     0.9784     0.9267     0.0517
 28 H      0.8889     1.0000     0.1111     0.9824     0.9333     0.0492
 29 H      0.8940     1.0000     0.1060     0.9751     0.9218     0.0533
 30 C      6.2450     6.0000    -0.2450     3.9811     3.6643     0.3167
 31 C      6.2449     6.0000    -0.2449     3.9672     3.6403     0.3269
 32 C      6.2094     6.0000    -0.2094     3.9735     3.6528     0.3207
 33 C      6.2541     6.0000    -0.2541     3.9915     3.6684     0.3230
 34 C      6.1626     6.0000    -0.1626     3.9715     3.6663     0.3052
 35 H      0.8926     1.0000     0.1074     0.9747     0.9227     0.0520
 36 H      0.8847     1.0000     0.1153     0.9750     0.9225     0.0525
 37 H      0.8916     1.0000     0.1084     0.9763     0.9231     0.0532
 38 H      0.8850     1.0000     0.1150     0.9800     0.9303     0.0497
 39 H      0.8906     1.0000     0.1094     0.9805     0.9311     0.0494
 40 H      0.8799     1.0000     0.1201     0.9776     0.9278     0.0498
 41 H      0.8857     1.0000     0.1143     0.9733     0.9199     0.0535
 42 H      0.8877     1.0000     0.1123     0.9740     0.9212     0.0528
 43 H      0.8924     1.0000     0.1076     0.9859     0.9380     0.0478
 44 H      0.8937     1.0000     0.1063     0.9753     0.9199     0.0554
 45 C      6.2434     6.0000    -0.2434     4.0068     3.6843     0.3225
 46 C      6.1635     6.0000    -0.1635     3.9788     3.6746     0.3042
 47 C      6.2277     6.0000    -0.2277     3.9775     3.6617     0.3158
 48 C      6.2335     6.0000    -0.2335     3.9804     3.6603     0.3202
 49 C      6.2185     6.0000    -0.2185     4.0012     3.6782     0.3230
 50 H      0.8950     1.0000     0.1050     0.9751     0.9204     0.0547
 51 H      0.8830     1.0000     0.1170     0.9780     0.9271     0.0509
 52 H      0.8997     1.0000     0.1003     0.9822     0.9328     0.0495
 53 H      0.8889     1.0000     0.1111     0.9786     0.9285     0.0501
 54 H      0.8973     1.0000     0.1027     0.9845     0.9302     0.0543
 55 H      0.8972     1.0000     0.1028     0.9776     0.9257     0.0519
 56 H      0.8958     1.0000     0.1042     0.9757     0.9212     0.0546
 57 H      0.8885     1.0000     0.1115     0.9743     0.9223     0.0521
 58 H      0.8798     1.0000     0.1202     0.9762     0.9246     0.0516
 59 H      0.8909     1.0000     0.1091     0.9817     0.9317     0.0500
 60 C      6.2433     6.0000    -0.2433     3.9879     3.6716     0.3163
 61 C      6.1905     6.0000    -0.1905     3.9742     3.6635     0.3107
 62 C      6.2505     6.0000    -0.2505     3.9898     3.6579     0.3319
 63 C      6.2358     6.0000    -0.2358     3.9846     3.6524     0.3322
 64 C      6.1919     6.0000    -0.1919     3.9597     3.6502     0.3095
 65 H      0.8913     1.0000     0.1087     0.9750     0.9241     0.0509
 66 H      0.8915     1.0000     0.1085     0.9764     0.9244     0.0520
 67 H      0.8912     1.0000     0.1088     0.9821     0.9335     0.0486
 68 H      0.8840     1.0000     0.1160     0.9808     0.9324     0.0484
 69 H      0.8830     1.0000     0.1170     0.9771     0.9252     0.0519
 70 H      0.8860     1.0000     0.1140     0.9759     0.9224     0.0535
 71 H      0.8835     1.0000     0.1165     0.9772     0.9256     0.0516
 72 H      0.8857     1.0000     0.1143     0.9812     0.9276     0.0535
 73 H      0.8856     1.0000     0.1144     0.9789     0.9298     0.0491
 74 H      0.9060     1.0000     0.0940     0.9808     0.9273     0.0535
 75 C      6.2204     6.0000    -0.2204     3.9803     3.6610     0.3193
 76 C      6.2452     6.0000    -0.2452     3.9944     3.6719     0.3226
 77 C      6.1802     6.0000    -0.1802     3.9885     3.6765     0.3120
 78 C      6.2307     6.0000    -0.2307     3.9643     3.6464     0.3179
 79 C      6.2316     6.0000    -0.2316     3.9633     3.6450     0.3184
 80 H      0.8922     1.0000     0.1078     0.9764     0.9255     0.0509
 81 H      0.8810     1.0000     0.1190     0.9759     0.9262     0.0497
 82 H      0.8850     1.0000     0.1150     0.9781     0.9270     0.0510
 83 H      0.8870     1.0000     0.1130     0.9742     0.9241     0.0501
 84 H      0.8890     1.0000     0.1110     0.9812     0.9321     0.0491
 85 H      0.8892     1.0000     0.1108     0.9812     0.9316     0.0496
 86 H      0.8879     1.0000     0.1121     0.9796     0.9288     0.0508
 87 H      0.8939     1.0000     0.1061     0.9768     0.9232     0.0536
 88 H      0.8881     1.0000     0.1119     0.9789     0.9277     0.0512
 89 H      0.8965     1.0000     0.1035     0.9821     0.9308     0.0513

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9177 B(  0-C ,  4-C ) :   0.9251 B(  0-C ,  5-H ) :   0.9435 
B(  0-C ,  6-H ) :   0.9395 B(  1-C ,  2-C ) :   0.9081 B(  1-C ,  7-H ) :   0.9368 
B(  1-C ,  8-H ) :   0.9440 B(  2-C ,  3-C ) :   0.8944 B(  2-C ,  9-H ) :   0.9420 
B(  2-C , 10-H ) :   0.9496 B(  3-C ,  4-C ) :   0.9232 B(  3-C , 11-H ) :   0.9434 
B(  3-C , 12-H ) :   0.9373 B(  4-C , 13-H ) :   0.9374 B(  4-C , 14-H ) :   0.9338 
B( 15-C , 16-C ) :   0.9302 B( 15-C , 19-C ) :   0.9150 B( 15-C , 20-H ) :   0.9284 
B( 15-C , 21-H ) :   0.9457 B( 16-C , 17-C ) :   0.9235 B( 16-C , 22-H ) :   0.9419 
B( 16-C , 23-H ) :   0.9292 B( 17-C , 18-C ) :   0.9194 B( 17-C , 24-H ) :   0.9430 
B( 17-C , 25-H ) :   0.9314 B( 18-C , 19-C ) :   0.9283 B( 18-C , 26-H ) :   0.9413 
B( 18-C , 27-H ) :   0.9280 B( 19-C , 28-H ) :   0.9427 B( 19-C , 29-H ) :   0.9303 
B( 30-C , 31-C ) :   0.9002 B( 30-C , 34-C ) :   0.9226 B( 30-C , 35-H ) :   0.9409 
B( 30-C , 36-H ) :   0.9339 B( 31-C , 32-C ) :   0.9007 B( 31-C , 37-H ) :   0.9379 
B( 31-C , 38-H ) :   0.9430 B( 32-C , 33-C ) :   0.9068 B( 32-C , 39-H ) :   0.9487 
B( 32-C , 40-H ) :   0.9329 B( 33-C , 34-C ) :   0.9211 B( 33-C , 41-H ) :   0.9354 
B( 33-C , 42-H ) :   0.9354 B( 34-C , 43-H ) :   0.9466 B( 34-C , 44-H ) :   0.9253 
B( 45-C , 46-C ) :   0.9243 B( 45-C , 49-C ) :   0.9216 B( 45-C , 50-H ) :   0.9274 
B( 45-C , 51-H ) :   0.9355 B( 46-C , 47-C ) :   0.9205 B( 46-C , 52-H ) :   0.9431 
B( 46-C , 53-H ) :   0.9323 B( 47-C , 48-C ) :   0.9090 B( 47-C , 54-H ) :   0.9323 
B( 47-C , 55-H ) :   0.9389 B( 48-C , 49-C ) :   0.9228 B( 48-C , 56-H ) :   0.9286 
B( 48-C , 57-H ) :   0.9388 B( 49-C , 58-H ) :   0.9291 B( 49-C , 59-H ) :   0.9406 
B( 60-C , 61-C ) :   0.9091 B( 60-C , 64-C ) :   0.9119 B( 60-C , 65-H ) :   0.9463 
B( 60-C , 66-H ) :   0.9365 B( 61-C , 62-C ) :   0.9147 B( 61-C , 67-H ) :   0.9415 
B( 61-C , 68-H ) :   0.9405 B( 62-C , 63-C ) :   0.9097 B( 62-C , 69-H ) :   0.9321 
B( 62-C , 70-H ) :   0.9316 B( 63-C , 64-C ) :   0.9144 B( 63-C , 71-H ) :   0.9287 
B( 63-C , 72-H ) :   0.9334 B( 64-C , 73-H ) :   0.9360 B( 64-C , 74-H ) :   0.9396 
B( 75-C , 76-C ) :   0.9103 B( 75-C , 79-C ) :   0.9074 B( 75-C , 80-H ) :   0.9411 
B( 75-C , 81-H ) :   0.9379 B( 76-C , 77-C ) :   0.9175 B( 76-C , 82-H ) :   0.9348 
B( 76-C , 83-H ) :   0.9457 B( 77-C , 78-C ) :   0.9116 B( 77-C , 84-H ) :   0.9374 
B( 77-C , 85-H ) :   0.9418 B( 78-C , 79-C ) :   0.9011 B( 78-C , 86-H ) :   0.9392 
B( 78-C , 87-H ) :   0.9418 B( 79-C , 88-H ) :   0.9370 B( 79-C , 89-H ) :   0.9457 



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

Total time                : 1726.697 sec
Integral trafo            :   17.720 sec (  1.0%)
FC preparation            :   38.482 sec (  2.2%)
I/O of integrals          :    0.596 sec (  0.0%)
K(i,j) Operators          :   99.358 sec (  5.8%)
T(i,j) pair energies      :    8.206 sec (  0.5%)
V-calculation             :    0.298 sec (  0.0%)
V**(-1/2)                 :    0.865 sec (  0.1%)
Gamma(ia|P)               :   91.597 sec (  5.3%)
Gamma-Trafo               :    6.727 sec (  0.4%)
D(virtual)                :    2.751 sec (  0.2%)
D(internal)               :  239.570 sec ( 13.9%)
W(virtual)                :    5.494 sec (  0.3%)
W(internal)               :  591.309 sec ( 34.2%)
L(virtual)                :   78.699 sec (  4.6%)
L(internal)               :    3.304 sec (  0.2%)
G(D)                      :   19.839 sec (  1.1%)
G(Z)                      :   20.867 sec (  1.2%)
Z-Vector Solution         :   50.924 sec (  2.9%)
3-Index Derivative        :  106.319 sec (  6.2%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   21.934 sec (  1.3%)
Separable Gradient (COSX) :  162.477 sec (  9.4%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.274061401 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01405217  -0.00109233   0.01382060
  1:  -0.00530527  -0.00800324   0.00095404
  2:   0.01597940  -0.00020392   0.00145340
  3:  -0.01349177   0.01619291  -0.00849923
  4:  -0.03460959  -0.00328525  -0.02361102
  5:  -0.01128553   0.00014392  -0.01288966
  6:  -0.00186233  -0.00876611   0.00956279
  7:   0.00216151   0.00116643   0.00143322
  8:  -0.00327425   0.00290617   0.00373436
  9:   0.01505289  -0.00114244   0.01532107
 10:  -0.02701730   0.00990235  -0.01033781
 11:   0.01944157  -0.00621147   0.01761022
 12:   0.00984555  -0.00156229  -0.01977383
 13:   0.00026755   0.00419368  -0.00272723
 14:   0.02024184  -0.00330896   0.01422699
 15:  -0.01262771   0.00549240   0.02477409
 16:  -0.00889858   0.02781630   0.01248843
 17:  -0.00138038   0.00816774   0.01064140
 18:   0.02898595   0.02597725   0.00352471
 19:  -0.02812690   0.00832057   0.04319002
 20:   0.01789160  -0.01024779  -0.02352905
 21:  -0.02244868  -0.00035159  -0.02205474
 22:  -0.00158023   0.00792834  -0.01525054
 23:   0.00804281  -0.00934431  -0.01072226
 24:   0.00589000  -0.00808315  -0.00207820
 25:  -0.00291926  -0.00669663   0.00101504
 26:   0.00367548  -0.01756933   0.01807525
 27:  -0.00176435  -0.01308011  -0.00987893
 28:   0.00162828  -0.02317070  -0.02534107
 29:   0.01390352   0.00364363  -0.00525309
 30:   0.00820231   0.05382032  -0.03610977
 31:   0.01819070  -0.03309484  -0.01146460
 32:  -0.04905299   0.01573892   0.00970546
 33:   0.03107102  -0.02000777   0.01401343
 34:   0.00410068   0.01539416   0.06073138
 35:   0.00144155  -0.00779494   0.00153387
 36:   0.00999550  -0.00965437   0.01068734
 37:  -0.01062245   0.00341006   0.01248439
 38:   0.01220730   0.01170354   0.00375229
 39:   0.00862132  -0.00478252  -0.01970166
 40:  -0.00401569   0.00045373   0.00685331
 41:  -0.00817487   0.02447430   0.00173533
 42:  -0.00333863   0.00579402  -0.01133079
 43:  -0.02440933  -0.03633182  -0.00398084
 44:   0.00549577  -0.01865778  -0.03969320
 45:  -0.02896987  -0.01909227  -0.02821753
 46:  -0.00488406  -0.00832364   0.02707561
 47:  -0.00138175  -0.01166907   0.03522037
 48:   0.02752759  -0.01160165  -0.02593475
 49:   0.00375555   0.01557457   0.00518398
 50:   0.03461162  -0.00292110  -0.00143766
 51:  -0.00446700  -0.01118662   0.00088073
 52:   0.02630014   0.00998970   0.01050680
 53:  -0.00282691   0.00511662  -0.00219571
 54:  -0.01456483   0.01550260  -0.00226006
 55:  -0.00065083   0.01130997   0.00480650
 56:  -0.03000883   0.00544462  -0.01282387
 57:   0.01394401   0.00981972  -0.00605021
 58:  -0.01391579  -0.00484772   0.01067803
 59:  -0.00459426  -0.00360310  -0.01481200
 60:  -0.02224330  -0.02370431  -0.00712347
 61:   0.02810329   0.02332853  -0.02572327
 62:   0.02150313   0.00836809  -0.01688625
 63:   0.00746230  -0.00297389   0.03864521
 64:   0.03173870   0.02067863   0.02265170
 65:  -0.00148087  -0.00937161   0.00642762
 66:  -0.00590804   0.00080597   0.01424692
 67:  -0.02714028  -0.00104845  -0.00523785
 68:  -0.00099161  -0.00848830   0.01526412
 69:   0.00189903  -0.01772662   0.00087902
 70:  -0.00893523   0.01447456  -0.02078252
 71:   0.00647439  -0.01324956   0.00761864
 72:  -0.02035938  -0.00188294  -0.01173447
 73:   0.00224810   0.00463268  -0.01001966
 74:  -0.01153425   0.00628963  -0.00780664
 75:   0.00229603  -0.03564163   0.00978177
 76:  -0.00365611   0.00479508  -0.01566550
 77:   0.00749724   0.04263981   0.01989865
 78:  -0.02765112  -0.00285894   0.02347077
 79:   0.00798567   0.01377494   0.00291715
 80:  -0.00424197   0.00181466   0.00622780
 81:   0.00747851  -0.00426403  -0.01375236
 82:  -0.00120520  -0.00640375  -0.01043549
 83:   0.00406817  -0.00521519   0.01902827
 84:  -0.00008707  -0.00545375  -0.00910014
 85:   0.01859873  -0.00294063  -0.00801940
 86:  -0.00571521  -0.00730624  -0.00824514
 87:   0.00145803   0.01193165  -0.01965223
 88:  -0.00618306  -0.01056853  -0.00797610
 89:  -0.00153185   0.00553589   0.01160257

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.261584
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.274061400920
-------------------------   --------------------


                            ***************************************
                            *     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  = (33.686896, 27.766195 43.143503)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.21166       0.06410       0.71815
Nuclear contribution   :      0.22493      -0.03213      -0.70694
                        -----------------------------------------
Total Dipole Moment    :      0.01328       0.03197       0.01121
                        -----------------------------------------
Magnitude (a.u.)       :      0.03638
Magnitude (Debye)      :      0.09248



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002546     0.002139     0.001471 
Rotational constants in MHz :    76.317795    64.127388    44.085145 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.014622     0.017988     0.028044 
x,y,z [Debye]:     0.037167     0.045722     0.071281 

 

                         *** 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  = (33.686896, 27.766195 43.143503)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.21123       0.06390       0.71661
Nuclear contribution   :      0.22493      -0.03213      -0.70694
                        -----------------------------------------
Total Dipole Moment    :      0.01371       0.03177       0.00967
                        -----------------------------------------
Magnitude (a.u.)       :      0.03593
Magnitude (Debye)      :      0.09132



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002546     0.002139     0.001471 
Rotational constants in MHz :    76.317795    64.127388    44.085145 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.015661     0.018061     0.026819 
x,y,z [Debye]:     0.039808     0.045908     0.068168 

 

                           *** 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  = (33.686896, 27.766195 43.143503)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.20676       0.05418       0.68519
Nuclear contribution   :      0.22493      -0.03213      -0.70694
                        -----------------------------------------
Total Dipole Moment    :      0.01818       0.02205      -0.02174
                        -----------------------------------------
Magnitude (a.u.)       :      0.03591
Magnitude (Debye)      :      0.09128



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002546     0.002139     0.001471 
Rotational constants in MHz :    76.317795    64.127388    44.085145 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.032656     0.014860    -0.001507 
x,y,z [Debye]:     0.083005     0.037771    -0.003831 

 

Timings for individual modules:

Sum of individual times         ...     1957.288 sec (=  32.621 min)
GTO integral calculation        ...        8.447 sec (=   0.141 min)   0.4 %
SCF iterations                  ...      218.463 sec (=   3.641 min)  11.2 %
MP2 module                      ...     1730.378 sec (=  28.840 min)  88.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 43 seconds 539 msec
