
                                 *****************
                                 * 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  17.02  21.02  22.16  #1
| 14>   C  15.62  20.91  22.78  #2
| 15>   C  15.73  21.6  24.12  #3
| 16>   C  16.96  22.55  24.09  #4
| 17>   C  17.7  22.3  22.69  #5
| 18>   H  16.96  21.14  21.1  #6
| 19>   H  17.65  20.12  22.36  #7
| 20>   H  15.2  19.96  22.87  #8
| 21>   H  14.95  21.5  22.2  #9
| 22>   H  15.79  20.91  24.99  #10
| 23>   H  14.86  22.2  24.18  #11
| 24>   H  17.66  22.33  24.94  #12
| 25>   H  16.81  23.61  24.28  #13
| 26>   H  18.77  22.22  23  #14
| 27>   H  17.61  23.14  21.95  #15
| 28>   C  16.99  17.77  19.98  #16
| 29>   C  16.11  16.63  19.4  #17
| 30>   C  15.94  17  17.91  #18
| 31>   C  17.16  17.82  17.47  #19
| 32>   C  17.59  18.53  18.75  #20
| 33>   H  17.72  17.3  20.61  #21
| 34>   H  16.52  18.47  20.65  #22
| 35>   H  15.11  16.62  19.83  #23
| 36>   H  16.57  15.66  19.46  #24
| 37>   H  15.03  17.49  17.73  #25
| 38>   H  15.88  16.1  17.37  #26
| 39>   H  16.79  18.54  16.75  #27
| 40>   H  17.94  17.22  16.99  #28
| 41>   H  17.25  19.58  18.7  #29
| 42>   H  18.72  18.5  18.85  #30
| 43>   C  22.79  16.68  19.46  #31
| 44>   C  23.82  15.62  19.79  #32
| 45>   C  23.13  14.29  20.14  #33
| 46>   C  21.6  14.53  20.01  #34
| 47>   C  21.38  16.03  19.62  #35
| 48>   H  22.91  16.96  18.39  #36
| 49>   H  22.89  17.59  20.06  #37
| 50>   H  24.51  16.05  20.54  #38
| 51>   H  24.48  15.4  18.98  #39
| 52>   H  23.4  13.96  21.12  #40
| 53>   H  23.41  13.42  19.5  #41
| 54>   H  21.14  14.34  20.98  #42
| 55>   H  21.18  13.8  19.27  #43
| 56>   H  20.83  16.59  20.38  #44
| 57>   H  20.81  16.19  18.71  #45
| 58>   C  19.97  20.11  16.22  #46
| 59>   C  19.51  20.4  14.78  #47
| 60>   C  20.56  19.9  13.87  #48
| 61>   C  21.62  19.05  14.71  #49
| 62>   C  21.32  19.39  16.2  #50
| 63>   H  19.19  19.57  16.82  #51
| 64>   H  20.03  21.05  16.68  #52
| 65>   H  19.49  21.47  14.72  #53
| 66>   H  18.54  20.06  14.58  #54
| 67>   H  21.11  20.75  13.39  #55
| 68>   H  20.2  19.32  13.04  #56
| 69>   H  22.63  19.21  14.29  #57
| 70>   H  21.42  18.05  14.54  #58
| 71>   H  22.12  19.93  16.73  #59
| 72>   H  21.13  18.38  16.67  #60
| 73>   C  21.17  19.95  20.14  #61
| 74>   C  20.37  20.53  21.27  #62
| 75>   C  21.37  21.2  22.14  #63
| 76>   C  22.71  21.33  21.39  #64
| 77>   C  22.58  20.51  20.13  #65
| 78>   H  20.61  20.25  19.29  #66
| 79>   H  21.1  18.87  20.3  #67
| 80>   H  19.8  19.76  21.85  #68
| 81>   H  19.71  21.38  21.02  #69
| 82>   H  21.43  20.66  23.1  #70
| 83>   H  21  22.16  22.38  #71
| 84>   H  23.53  20.98  22.1  #72
| 85>   H  22.95  22.3  21.1  #73
| 86>   H  23.44  19.79  20.09  #74
| 87>   H  22.71  21.21  19.26  #75
| 88>   C  22.37  16.9  23.35  #76
| 89>   C  23.14  18.19  23.55  #77
| 90>   C  23.78  18.22  24.95  #78
| 91>   C  22.97  17.23  25.74  #79
| 92>   C  22.32  16.25  24.7  #80
| 93>   H  22.87  16.23  22.56  #81
| 94>   H  21.36  17.23  23  #82
| 95>   H  22.49  19.01  23.3  #83
| 96>   H  23.9  18.24  22.76  #84
| 97>   H  23.77  19.25  25.33  #85
| 98>   H  24.81  17.97  24.89  #86
| 99>   H  22.28  17.82  26.32  #87
|100>   H  23.67  16.77  26.45  #88
|101>   H  21.24  16.03  25.07  #89
|102>   H  22.89  15.28  24.72  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.020000   21.020000   22.160000
  C     15.620000   20.910000   22.780000
  C     15.730000   21.600000   24.120000
  C     16.960000   22.550000   24.090000
  C     17.700000   22.300000   22.690000
  H     16.960000   21.140000   21.100000
  H     17.650000   20.120000   22.360000
  H     15.200000   19.960000   22.870000
  H     14.950000   21.500000   22.200000
  H     15.790000   20.910000   24.990000
  H     14.860000   22.200000   24.180000
  H     17.660000   22.330000   24.940000
  H     16.810000   23.610000   24.280000
  H     18.770000   22.220000   23.000000
  H     17.610000   23.140000   21.950000
  C     16.990000   17.770000   19.980000
  C     16.110000   16.630000   19.400000
  C     15.940000   17.000000   17.910000
  C     17.160000   17.820000   17.470000
  C     17.590000   18.530000   18.750000
  H     17.720000   17.300000   20.610000
  H     16.520000   18.470000   20.650000
  H     15.110000   16.620000   19.830000
  H     16.570000   15.660000   19.460000
  H     15.030000   17.490000   17.730000
  H     15.880000   16.100000   17.370000
  H     16.790000   18.540000   16.750000
  H     17.940000   17.220000   16.990000
  H     17.250000   19.580000   18.700000
  H     18.720000   18.500000   18.850000
  C     22.790000   16.680000   19.460000
  C     23.820000   15.620000   19.790000
  C     23.130000   14.290000   20.140000
  C     21.600000   14.530000   20.010000
  C     21.380000   16.030000   19.620000
  H     22.910000   16.960000   18.390000
  H     22.890000   17.590000   20.060000
  H     24.510000   16.050000   20.540000
  H     24.480000   15.400000   18.980000
  H     23.400000   13.960000   21.120000
  H     23.410000   13.420000   19.500000
  H     21.140000   14.340000   20.980000
  H     21.180000   13.800000   19.270000
  H     20.830000   16.590000   20.380000
  H     20.810000   16.190000   18.710000
  C     19.970000   20.110000   16.220000
  C     19.510000   20.400000   14.780000
  C     20.560000   19.900000   13.870000
  C     21.620000   19.050000   14.710000
  C     21.320000   19.390000   16.200000
  H     19.190000   19.570000   16.820000
  H     20.030000   21.050000   16.680000
  H     19.490000   21.470000   14.720000
  H     18.540000   20.060000   14.580000
  H     21.110000   20.750000   13.390000
  H     20.200000   19.320000   13.040000
  H     22.630000   19.210000   14.290000
  H     21.420000   18.050000   14.540000
  H     22.120000   19.930000   16.730000
  H     21.130000   18.380000   16.670000
  C     21.170000   19.950000   20.140000
  C     20.370000   20.530000   21.270000
  C     21.370000   21.200000   22.140000
  C     22.710000   21.330000   21.390000
  C     22.580000   20.510000   20.130000
  H     20.610000   20.250000   19.290000
  H     21.100000   18.870000   20.300000
  H     19.800000   19.760000   21.850000
  H     19.710000   21.380000   21.020000
  H     21.430000   20.660000   23.100000
  H     21.000000   22.160000   22.380000
  H     23.530000   20.980000   22.100000
  H     22.950000   22.300000   21.100000
  H     23.440000   19.790000   20.090000
  H     22.710000   21.210000   19.260000
  C     22.370000   16.900000   23.350000
  C     23.140000   18.190000   23.550000
  C     23.780000   18.220000   24.950000
  C     22.970000   17.230000   25.740000
  C     22.320000   16.250000   24.700000
  H     22.870000   16.230000   22.560000
  H     21.360000   17.230000   23.000000
  H     22.490000   19.010000   23.300000
  H     23.900000   18.240000   22.760000
  H     23.770000   19.250000   25.330000
  H     24.810000   17.970000   24.890000
  H     22.280000   17.820000   26.320000
  H     23.670000   16.770000   26.450000
  H     21.240000   16.030000   25.070000
  H     22.890000   15.280000   24.720000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   32.163139   39.722043   41.876331
   1 C     6.0000    0    12.011   29.517522   39.514173   43.047961
   2 C     6.0000    0    12.011   29.725392   40.818084   45.580194
   3 C     6.0000    0    12.011   32.049755   42.613324   45.523503
   4 C     6.0000    0    12.011   33.448153   42.140893   42.877886
   5 H     1.0000    0     1.008   32.049755   39.948810   39.873221
   6 H     1.0000    0     1.008   33.353666   38.021290   42.254276
   7 H     1.0000    0     1.008   28.723837   37.718934   43.218037
   8 H     1.0000    0     1.008   28.251406   40.629112   41.951920
   9 H     1.0000    0     1.008   29.838776   39.514173   47.224256
  10 H     1.0000    0     1.008   28.081330   41.951920   45.693578
  11 H     1.0000    0     1.008   33.372564   42.197585   47.129770
  12 H     1.0000    0     1.008   31.766296   44.616434   45.882551
  13 H     1.0000    0     1.008   35.470160   41.989715   43.463701
  14 H     1.0000    0     1.008   33.278077   43.728263   41.479489
  15 C     6.0000    0    12.011   32.106447   33.580433   37.756728
  16 C     6.0000    0    12.011   30.443488   31.426146   36.660687
  17 C     6.0000    0    12.011   30.122235   32.125344   33.844995
  18 C     6.0000    0    12.011   32.427700   33.674920   33.013516
  19 C     6.0000    0    12.011   33.240283   35.016625   35.432365
  20 H     1.0000    0     1.008   33.485947   32.692262   38.947256
  21 H     1.0000    0     1.008   31.218276   34.903242   39.022845
  22 H     1.0000    0     1.008   28.553762   31.407248   37.473269
  23 H     1.0000    0     1.008   31.312762   29.593111   36.774071
  24 H     1.0000    0     1.008   28.402584   33.051310   33.504844
  25 H     1.0000    0     1.008   30.008851   30.424591   32.824543
  26 H     1.0000    0     1.008   31.728502   35.035523   31.652913
  27 H     1.0000    0     1.008   33.901687   32.541084   32.106447
  28 H     1.0000    0     1.008   32.597776   37.000838   35.337879
  29 H     1.0000    0     1.008   35.375673   34.959933   35.621338
  30 C     6.0000    0    12.011   43.066859   31.520632   36.774071
  31 C     6.0000    0    12.011   45.013277   29.517522   37.397680
  32 C     6.0000    0    12.011   43.709365   27.004186   38.059084
  33 C     6.0000    0    12.011   40.818084   27.457721   37.813420
  34 C     6.0000    0    12.011   40.402345   30.292310   37.076427
  35 H     1.0000    0     1.008   43.293626   32.049755   34.752064
  36 H     1.0000    0     1.008   43.255831   33.240283   37.907906
  37 H     1.0000    0     1.008   46.317188   30.330104   38.814975
  38 H     1.0000    0     1.008   46.260496   29.101782   35.867002
  39 H     1.0000    0     1.008   44.219592   26.380577   39.911016
  40 H     1.0000    0     1.008   44.238489   25.360125   36.849660
  41 H     1.0000    0     1.008   39.948810   27.098673   39.646454
  42 H     1.0000    0     1.008   40.024400   26.078221   36.415023
  43 H     1.0000    0     1.008   39.362995   31.350557   38.512619
  44 H     1.0000    0     1.008   39.325201   30.594666   35.356776
  45 C     6.0000    0    12.011   37.737831   38.002393   30.651358
  46 C     6.0000    0    12.011   36.868557   38.550413   27.930152
  47 C     6.0000    0    12.011   38.852769   37.605550   26.210501
  48 C     6.0000    0    12.011   40.855879   35.999283   27.797871
  49 C     6.0000    0    12.011   40.288961   36.641790   30.613563
  50 H     1.0000    0     1.008   36.263845   36.981940   31.785194
  51 H     1.0000    0     1.008   37.851214   39.778735   31.520632
  52 H     1.0000    0     1.008   36.830762   40.572420   27.816769
  53 H     1.0000    0     1.008   35.035523   37.907906   27.552207
  54 H     1.0000    0     1.008   39.892119   39.211817   25.303433
  55 H     1.0000    0     1.008   38.172468   36.509509   24.642029
  56 H     1.0000    0     1.008   42.764502   36.301639   27.004186
  57 H     1.0000    0     1.008   40.477934   34.109557   27.476618
  58 H     1.0000    0     1.008   41.800742   37.662242   31.615118
  59 H     1.0000    0     1.008   39.929913   34.733166   31.501735
  60 C     6.0000    0    12.011   40.005502   37.700036   38.059084
  61 C     6.0000    0    12.011   38.493721   38.796078   40.194475
  62 C     6.0000    0    12.011   40.383447   40.062194   41.838537
  63 C     6.0000    0    12.011   42.915681   40.307858   40.421242
  64 C     6.0000    0    12.011   42.670016   38.758283   38.040187
  65 H     1.0000    0     1.008   38.947256   38.266954   36.452817
  66 H     1.0000    0     1.008   39.873221   35.659132   38.361441
  67 H     1.0000    0     1.008   37.416577   37.340988   41.290516
  68 H     1.0000    0     1.008   37.246502   40.402345   39.722043
  69 H     1.0000    0     1.008   40.496831   39.041742   43.652674
  70 H     1.0000    0     1.008   39.684249   41.876331   42.292071
  71 H     1.0000    0     1.008   44.465256   39.646454   41.762948
  72 H     1.0000    0     1.008   43.369215   42.140893   39.873221
  73 H     1.0000    0     1.008   44.295181   37.397680   37.964598
  74 H     1.0000    0     1.008   42.915681   40.081091   36.396125
  75 C     6.0000    0    12.011   42.273174   31.936372   44.125105
  76 C     6.0000    0    12.011   43.728263   34.374118   44.503050
  77 C     6.0000    0    12.011   44.937687   34.430810   47.148667
  78 C     6.0000    0    12.011   43.407009   32.559981   48.641551
  79 C     6.0000    0    12.011   42.178687   30.708050   46.676236
  80 H     1.0000    0     1.008   43.218037   30.670255   42.632222
  81 H     1.0000    0     1.008   40.364550   32.559981   43.463701
  82 H     1.0000    0     1.008   42.499941   35.923694   44.030619
  83 H     1.0000    0     1.008   45.164455   34.468605   43.010167
  84 H     1.0000    0     1.008   44.918790   36.377228   47.866763
  85 H     1.0000    0     1.008   46.884105   33.958379   47.035283
  86 H     1.0000    0     1.008   42.103098   33.674920   49.737592
  87 H     1.0000    0     1.008   44.729818   31.690707   49.983256
  88 H     1.0000    0     1.008   40.137783   30.292310   47.375434
  89 H     1.0000    0     1.008   43.255831   28.875015   46.714030

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.535089573934     0.00000000     0.00000000
 C      2   1   0     1.511224668936   105.01213790     0.00000000
 C      3   2   1     1.554445238662   108.63416821    20.72760400
 C      1   2   3     1.543275736866   108.81868016   330.89953888
 H      1   2   3     1.068456831135   110.94811600   214.89129930
 H      1   2   3     1.116646765992   112.60938088    94.40847681
 H      2   1   3     1.042592921518   117.87532237   234.98349031
 H      2   1   3     1.064612605599   108.31291569   112.92876890
 H      3   2   1     1.112025179571   114.47751245   256.58703575
 H      3   2   1     1.058536725863   104.43232414   135.50983748
 H      4   3   2     1.122898036333   111.03427330   234.59195375
 H      4   3   2     1.087290209650   118.89955285   121.67505532
 H      5   1   2     1.116870628139   117.26086283   136.34185844
 H      5   1   2     1.123076132771   111.02375745   261.47949819
 C      7   1   2     3.409178786746   108.74250865    85.57005157
 C     16   7   1     1.552546295606   151.24473481   279.67678619
 C     17  16   7     1.544635879423   104.29179085   132.20826788
 C     18  17  16     1.534405422305   108.48870685    27.62968101
 C     19  18  17     1.525581856211   103.42793965   330.45725276
 H     16   7   1     1.072706856508    76.12946679   180.65400614
 H     16   7   1     1.076940109755    37.07190892   314.80919991
 H     17  16   7     1.088577052854   112.32542977    17.41470481
 H     17  16   7     1.075220907535   113.52081552   250.09042324
 H     18  17  16     1.049094847952   111.89179411   262.28205235
 H     18  17  16     1.051284928076   107.25961522   147.39899361
 H     19  18  17     1.083374358198   105.91390096   214.57989894
 H     19  18  17     1.094897255454   113.53329074    95.71593132
 H     20  19  18     1.104807675571   108.51760424   257.32101816
 H     20  19  18     1.134812759886   110.01682537   137.41065517
 C     30  20  19     4.499933332839   157.40734517   292.06334193
 C     31  30  20     1.514397569993   158.09290769   351.15012512
 C     32  31  30     1.538668255343   110.46226468     1.01743329
 C     33  32  31     1.554155719354   106.79573460     0.49591831
 C     31  30  20     1.560833110874    50.60022970   351.32619968
 H     31  30  20     1.112519662748    82.26385322   111.62321412
 H     31  30  20     1.094577544078    79.67038160   221.55035589
 H     32  31  30     1.106119342567   107.45289412   231.69412401
 H     32  31  30     1.067754653467   113.53558029   119.62270290
 H     33  32  31     1.068737573027   111.23486331   238.12550488
 H     33  32  31     1.115750868250   115.53000157   121.42603972
 H     34  33  32     1.090229333673   108.30269013   240.21552766
 H     34  33  32     1.121115515904   108.87254904   122.53696165
 H     35  31  30     1.092565787493   108.21666778   300.26058090
 H     35  31  30     1.085633455638   109.08682090    52.89419038
 C     30  20  19     3.327386361696   106.95583093    61.27643238
 C     46  30  20     1.539253065613   135.91736334   333.29858808
 C     47  46  30     1.476685477683   107.47087405   235.62095623
 C     48  47  46     1.597404144229   109.14467147     9.41985674
 C     46  30  20     1.530130713371    96.55147424   205.66235350
 H     46  30  20     1.122497216032    23.60759465   342.27863173
 H     46  30  20     1.048236614510    96.23156653    92.42925909
 H     47  46  30     1.071867529128   104.24203669   120.62743431
 H     47  46  30     1.047138959260   113.22474495     4.43396926
 H     48  47  46     1.120446339634   110.86516997   251.00719512
 H     48  47  46     1.074662737793   114.86584861   133.40794617
 H     49  48  47     1.105486318323   109.23613390   215.43848602
 H     49  48  47     1.033876201486   107.44831358   102.36219793
 H     50  46  30     1.101135777277   113.82504987   264.71621598
 H     50  46  30     1.130088492110   105.47235320    26.77970498
 C     37  31  30     2.921369541842   129.25971869   346.94827412
 C     61  37  31     1.501099596962   130.28037645   117.85943721
 C     62  61  37     1.485193590075   104.85857339    75.73136211
 C     63  62  61     1.541103500742   109.78095421    13.62314667
 C     64  63  62     1.508940025316   106.59616696   350.32364039
 H     61  37  31     1.061178590059   121.14096956   330.98238772
 H     61  37  31     1.094029250066    40.90426723    58.07745483
 H     62  61  37     1.119910710727   113.29441295   315.20745943
 H     62  61  37     1.104807675571   116.44264013   186.14755843
 H     63  62  61     1.103086578651   109.00083709   247.24364096
 H     63  62  61     1.056456340792   107.89019576   133.22829126
 H     64  63  62     1.139736811725   107.24791106   227.21211792
 H     64  63  62     1.040480658158   114.50958959   108.53746129
 H     65  64  63     1.122319027728   108.20203129   233.59647008
 H     65  64  63     1.124188596277   107.33018364   119.07857728
 C     44  35  31     3.359851187181   115.55975649   305.42845883
 C     76  44  35     1.515585695367   115.34397692    96.16933144
 C     77  76  44     1.539642815721   110.35077977   179.18860625
 C     78  77  76     1.503429413042   103.94675782   338.85622299
 C     76  44  35     1.499166435056   137.79297167   260.37150707
 H     76  44  35     1.150217370761    62.50760235   354.07453349
 H     76  44  35     1.118704608018    48.45882046   183.20592601
 H     77  76  44     1.075825264622   108.12737455    50.59715837
 H     77  76  44     1.097360469490   107.19621273   300.73874473
 H     78  77  76     1.097907099895   109.22113523   215.01589241
 H     78  77  76     1.061602562167   110.32383175   100.76646695
 H     79  78  77     1.077311468425   105.50602882   259.55471158
 H     79  78  77     1.098043714977   105.79319255   146.54913636
 H     80  76  44     1.162626337221   113.55349895   318.03578307
 H     80  76  44     1.125255526536   111.89231324    80.03858785

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.900898885773     0.00000000     0.00000000
 C      2   1   0     2.855800751114   105.01213790     0.00000000
 C      3   2   1     2.937475791250   108.63416821    20.72760400
 C      1   2   3     2.916368491803   108.81868016   330.89953888
 H      1   2   3     2.019090796763   110.94811600   214.89129930
 H      1   2   3     2.110156576053   112.60938088    94.40847681
 H      2   1   3     1.970215090834   117.87532237   234.98349031
 H      2   1   3     2.011826263302   108.31291569   112.92876890
 H      3   2   1     2.101423043414   114.47751245   256.58703575
 H      3   2   1     2.000344514578   104.43232414   135.50983748
 H      4   3   2     2.121969764987   111.03427330   234.59195375
 H      4   3   2     2.054680724332   118.89955285   121.67505532
 H      5   1   2     2.110579614204   117.26086283   136.34185844
 H      5   1   2     2.122306318481   111.02375745   261.47949819
 C      7   1   2     6.442414248524   108.74250865    85.57005157
 C     16   7   1     2.933887308929   151.24473481   279.67678619
 C     17  16   7     2.918938788738   104.29179085   132.20826788
 C     18  17  16     2.899606026561   108.48870685    27.62968101
 C     19  18  17     2.882931903118   103.42793965   330.45725276
 H     16   7   1     2.027122180780    76.12946679   180.65400614
 H     16   7   1     2.035121870073    37.07190892   314.80919991
 H     17  16   7     2.057112505565   112.32542977    17.41470481
 H     17  16   7     2.031873048707   113.52081552   250.09042324
 H     18  17  16     1.982501951138   111.89179411   262.28205235
 H     18  17  16     1.986640602783   107.25961522   147.39899361
 H     19  18  17     2.047280837506   105.91390096   214.57989894
 H     19  18  17     2.069055957589   113.53329074    95.71593132
 H     20  19  18     2.087783937483   108.51760424   257.32101816
 H     20  19  18     2.144485329464   110.01682537   137.41065517
 C     30  20  19     8.503641619970   157.40734517   292.06334193
 C     31  30  20     2.861796665162   158.09290769   351.15012512
 C     32  31  30     2.907661613557   110.46226468     1.01743329
 C     33  32  31     2.936928679046   106.79573460     0.49591831
 C     31  30  20     2.949547120308    50.60022970   351.32619968
 H     31  30  20     2.102357481195    82.26385322   111.62321412
 H     31  30  20     2.068451790648    79.67038160   221.55035589
 H     32  31  30     2.090262628884   107.45289412   231.69412401
 H     32  31  30     2.017763873272   113.53558029   119.62270290
 H     33  32  31     2.019621322053   111.23486331   238.12550488
 H     33  32  31     2.108463574677   115.53000157   121.42603972
 H     34  33  32     2.060234863808   108.30269013   240.21552766
 H     34  33  32     2.118601289548   108.87254904   122.53696165
 H     35  31  30     2.064650121654   108.21666778   300.26058090
 H     35  31  30     2.051549912978   109.08682090    52.89419038
 C     30  20  19     6.287848965350   106.95583093    61.27643238
 C     46  30  20     2.908766744808   135.91736334   333.29858808
 C     47  46  30     2.790531138760   107.47087405   235.62095623
 C     48  47  46     3.018656357784   109.14467147     9.41985674
 C     46  30  20     2.891527997372    96.55147424   205.66235350
 H     46  30  20     2.121212324390    23.60759465   342.27863173
 H     46  30  20     1.980880124973    96.23156653    92.42925909
 H     47  46  30     2.025536081896   104.24203669   120.62743431
 H     47  46  30     1.978805857161   113.22474495     4.43396926
 H     48  47  46     2.117336729663   110.86516997   251.00719512
 H     48  47  46     2.030818260758   114.86584861   133.40794617
 H     49  48  47     2.089066386428   109.23613390   215.43848602
 H     49  48  47     1.953742877188   107.44831358   102.36219793
 H     50  46  30     2.080845055317   113.82504987   264.71621598
 H     50  46  30     2.135557757184   105.47235320    26.77970498
 C     37  31  30     5.520588370060   129.25971869   346.94827412
 C     61  37  31     2.836667137998   130.28037645   117.85943721
 C     62  61  37     2.806609141097   104.85857339    75.73136211
 C     63  62  61     2.912263560430   109.78095421    13.62314667
 C     64  63  62     2.851483400359   106.59616696   350.32364039
 H     61  37  31     2.005336914393   121.14096956   330.98238772
 H     61  37  31     2.067415665124    40.90426723    58.07745483
 H     62  61  37     2.116324537718   113.29441295   315.20745943
 H     62  61  37     2.087783937483   116.44264013   186.14755843
 H     63  62  61     2.084531535655   109.00083709   247.24364096
 H     63  62  61     1.996413156542   107.89019576   133.22829126
 H     64  63  62     2.153790438908   107.24791106   227.21211792
 H     64  63  62     1.966223491560   114.50958959   108.53746129
 H     65  64  63     2.120875597294   108.20203129   233.59647008
 H     65  64  63     2.124408569842   107.33018364   119.07857728
 C     44  35  31     6.349198594502   115.55975649   305.42845883
 C     76  44  35     2.864041896732   115.34397692    96.16933144
 C     77  76  44     2.909503265771   110.35077977   179.18860625
 C     78  77  76     2.841069852331   103.94675782   338.85622299
 C     76  44  35     2.833013991424   137.79297167   260.37150707
 H     76  44  35     2.173595825217    62.50760235   354.07453349
 H     76  44  35     2.114045333909    48.45882046   183.20592601
 H     77  76  44     2.033015118090   108.12737455    50.59715837
 H     77  76  44     2.073710757528   107.19621273   300.73874473
 H     78  77  76     2.074743739289   109.22113523   215.01589241
 H     78  77  76     2.006138105565   110.32383175   100.76646695
 H     79  78  77     2.035823636256   105.50602882   259.55471158
 H     79  78  77     2.075001904380   105.79319255   146.54913636
 H     80  76  44     2.197045373432   113.55349895   318.03578307
 H     80  76  44     2.126424775835   111.89231324    80.03858785

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     90004
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    162937
          la=0 lb=0:  31522 shell pairs
          la=1 lb=0:  28368 shell pairs
          la=1 lb=1:   6471 shell pairs
          la=2 lb=0:  10432 shell pairs
          la=2 lb=1:   4661 shell pairs
          la=2 lb=2:    861 shell pairs
          la=3 lb=0:   4737 shell pairs
          la=3 lb=1:   2083 shell pairs
          la=3 lb=2:    714 shell pairs
          la=3 lb=3:    155 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3074.028431283743 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 126.0 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            ....   3074.0284312837 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.007e-05
Time for diagonalization                   ...    0.270 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.251 sec
Total time needed                          ...    0.532 sec

Time for model grid setup =    0.996 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 (   3.1 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                  ...    46607
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
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                  ...    94789
Total number of batches                      ...     1526
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1053
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                  ...   204127
Total number of batches                      ...     3235
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2268
UseSFitting                                  ... on

Time for X-Grid setup             =    4.627 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4196388223   0.000000000000 0.03804585  0.00043457  0.2270317 0.7000
  1  -1170.0633791701  -0.643740347785 0.03074988  0.00034902  0.1628330 0.7000
                               ***Turning on DIIS***
  2  -1170.4433645648  -0.379985394748 0.02276046  0.00023488  0.1208721 0.7000
  3  -1174.8280352723  -4.384670707484 0.05793314  0.00052193  0.0891243 0.0000
  4  -1170.9976529112   3.830382361157 0.00601013  0.00009399  0.0077345 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  -1171.24839069  -0.2507377802  0.000783  0.000783  0.002771  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22104552   0.0273451736  0.000346  0.000417  0.002257  0.000036
  7  -1171.22117617  -0.0001306503  0.000108  0.000237  0.000900  0.000014
  8  -1171.22119629  -0.0000201173  0.000038  0.000035  0.000265  0.000004
  9  -1171.22119752  -0.0000012388  0.000012  0.000012  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.649856292 Eh
New exchange energy                            =   -177.649919481 Eh
Exchange energy change after final integration =     -0.000063190 Eh
Total energy after final integration           =  -1171.221260663 Eh
Final COS-X integration done in                =    45.628 sec

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

Total Energy       :        -1171.22126066 Eh          -31870.55077 eV

Components:
Nuclear Repulsion  :         3074.02843128 Eh           83648.56623 eV
Electronic Energy  :        -4245.24969195 Eh         -115519.11700 eV
One Electron Energy:        -7701.11282896 Eh         -209557.93380 eV
Two Electron Energy:         3455.86313701 Eh           94038.81680 eV
Max COSX asymmetry :            0.00000647 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2342.23160753 Eh          -63735.36228 eV
Kinetic Energy     :         1171.01034686 Eh           31864.81151 eV
Virial Ratio       :            2.00018011


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

  Last Energy change         ...    5.0663e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.8487e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    9.8301e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.7084e-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     -11.224503      -305.4343 
   1   2.0000     -11.220367      -305.3217 
   2   2.0000     -11.215680      -305.1942 
   3   2.0000     -11.215175      -305.1804 
   4   2.0000     -11.214890      -305.1727 
   5   2.0000     -11.214467      -305.1612 
   6   2.0000     -11.213884      -305.1453 
   7   2.0000     -11.212087      -305.0964 
   8   2.0000     -11.210119      -305.0429 
   9   2.0000     -11.209737      -305.0325 
  10   2.0000     -11.209574      -305.0280 
  11   2.0000     -11.208589      -305.0012 
  12   2.0000     -11.206838      -304.9536 
  13   2.0000     -11.206110      -304.9338 
  14   2.0000     -11.206077      -304.9329 
  15   2.0000     -11.205858      -304.9269 
  16   2.0000     -11.205708      -304.9228 
  17   2.0000     -11.204619      -304.8932 
  18   2.0000     -11.204392      -304.8870 
  19   2.0000     -11.203725      -304.8689 
  20   2.0000     -11.203338      -304.8583 
  21   2.0000     -11.202343      -304.8312 
  22   2.0000     -11.200616      -304.7842 
  23   2.0000     -11.200509      -304.7813 
  24   2.0000     -11.200022      -304.7681 
  25   2.0000     -11.199508      -304.7541 
  26   2.0000     -11.197404      -304.6969 
  27   2.0000     -11.194249      -304.6110 
  28   2.0000     -11.194196      -304.6096 
  29   2.0000     -11.192918      -304.5748 
  30   2.0000      -1.122127       -30.5346 
  31   2.0000      -1.115627       -30.3578 
  32   2.0000      -1.106153       -30.1000 
  33   2.0000      -1.105451       -30.0808 
  34   2.0000      -1.104896       -30.0658 
  35   2.0000      -1.099564       -29.9207 
  36   2.0000      -0.973317       -26.4853 
  37   2.0000      -0.971459       -26.4347 
  38   2.0000      -0.965274       -26.2664 
  39   2.0000      -0.961930       -26.1754 
  40   2.0000      -0.961040       -26.1512 
  41   2.0000      -0.960622       -26.1399 
  42   2.0000      -0.957425       -26.0529 
  43   2.0000      -0.956203       -26.0196 
  44   2.0000      -0.954749       -25.9800 
  45   2.0000      -0.952921       -25.9303 
  46   2.0000      -0.951969       -25.9044 
  47   2.0000      -0.950419       -25.8622 
  48   2.0000      -0.776390       -21.1267 
  49   2.0000      -0.775361       -21.0986 
  50   2.0000      -0.774178       -21.0664 
  51   2.0000      -0.773273       -21.0418 
  52   2.0000      -0.772123       -21.0105 
  53   2.0000      -0.769613       -20.9422 
  54   2.0000      -0.767762       -20.8919 
  55   2.0000      -0.765910       -20.8415 
  56   2.0000      -0.764385       -20.8000 
  57   2.0000      -0.763809       -20.7843 
  58   2.0000      -0.757297       -20.6071 
  59   2.0000      -0.754008       -20.5176 
  60   2.0000      -0.667208       -18.1557 
  61   2.0000      -0.655042       -17.8246 
  62   2.0000      -0.654235       -17.8027 
  63   2.0000      -0.653493       -17.7825 
  64   2.0000      -0.652482       -17.7549 
  65   2.0000      -0.648725       -17.6527 
  66   2.0000      -0.642920       -17.4948 
  67   2.0000      -0.638372       -17.3710 
  68   2.0000      -0.637730       -17.3535 
  69   2.0000      -0.636521       -17.3206 
  70   2.0000      -0.632892       -17.2219 
  71   2.0000      -0.632523       -17.2118 
  72   2.0000      -0.580573       -15.7982 
  73   2.0000      -0.578239       -15.7347 
  74   2.0000      -0.577519       -15.7151 
  75   2.0000      -0.575992       -15.6735 
  76   2.0000      -0.575115       -15.6497 
  77   2.0000      -0.574540       -15.6340 
  78   2.0000      -0.571115       -15.5408 
  79   2.0000      -0.565209       -15.3801 
  80   2.0000      -0.560908       -15.2631 
  81   2.0000      -0.560273       -15.2458 
  82   2.0000      -0.558813       -15.2061 
  83   2.0000      -0.555916       -15.1272 
  84   2.0000      -0.491331       -13.3698 
  85   2.0000      -0.489310       -13.3148 
  86   2.0000      -0.488660       -13.2971 
  87   2.0000      -0.485197       -13.2029 
  88   2.0000      -0.484199       -13.1757 
  89   2.0000      -0.480238       -13.0679 
  90   2.0000      -0.477535       -12.9944 
  91   2.0000      -0.476271       -12.9600 
  92   2.0000      -0.475828       -12.9480 
  93   2.0000      -0.475058       -12.9270 
  94   2.0000      -0.473443       -12.8830 
  95   2.0000      -0.469837       -12.7849 
  96   2.0000      -0.469005       -12.7623 
  97   2.0000      -0.463348       -12.6083 
  98   2.0000      -0.463089       -12.6013 
  99   2.0000      -0.461910       -12.5692 
 100   2.0000      -0.461756       -12.5650 
 101   2.0000      -0.460423       -12.5287 
 102   2.0000      -0.458759       -12.4835 
 103   2.0000      -0.456423       -12.4199 
 104   2.0000      -0.455474       -12.3941 
 105   2.0000      -0.454377       -12.3642 
 106   2.0000      -0.453007       -12.3269 
 107   2.0000      -0.450822       -12.2675 
 108   2.0000      -0.449072       -12.2199 
 109   2.0000      -0.446847       -12.1593 
 110   2.0000      -0.444554       -12.0969 
 111   2.0000      -0.442776       -12.0485 
 112   2.0000      -0.439973       -11.9723 
 113   2.0000      -0.439443       -11.9579 
 114   2.0000      -0.437341       -11.9007 
 115   2.0000      -0.434604       -11.8262 
 116   2.0000      -0.431342       -11.7374 
 117   2.0000      -0.429918       -11.6987 
 118   2.0000      -0.429299       -11.6818 
 119   2.0000      -0.423525       -11.5247 
 120   0.0000       0.105989         2.8841 
 121   0.0000       0.119546         3.2530 
 122   0.0000       0.125895         3.4258 
 123   0.0000       0.130002         3.5375 
 124   0.0000       0.139595         3.7986 
 125   0.0000       0.142471         3.8768 
 126   0.0000       0.145139         3.9494 
 127   0.0000       0.150093         4.0842 
 128   0.0000       0.155693         4.2366 
 129   0.0000       0.161230         4.3873 
 130   0.0000       0.165498         4.5034 
 131   0.0000       0.167066         4.5461 
 132   0.0000       0.170956         4.6520 
 133   0.0000       0.174965         4.7610 
 134   0.0000       0.176015         4.7896 
 135   0.0000       0.177874         4.8402 
 136   0.0000       0.182425         4.9640 
 137   0.0000       0.184498         5.0204 
 138   0.0000       0.187001         5.0885 
 139   0.0000       0.190944         5.1959 
 140   0.0000       0.192599         5.2409 
 141   0.0000       0.193942         5.2774 
 142   0.0000       0.197519         5.3748 
 143   0.0000       0.200208         5.4479 
 144   0.0000       0.201477         5.4825 
 145   0.0000       0.201618         5.4863 
 146   0.0000       0.206117         5.6087 
 147   0.0000       0.208622         5.6769 
 148   0.0000       0.210708         5.7337 
 149   0.0000       0.216458         5.8901 
 150   0.0000       0.220425         5.9981 
 151   0.0000       0.223016         6.0686 
 152   0.0000       0.228148         6.2082 
 153   0.0000       0.232834         6.3357 
 154   0.0000       0.235054         6.3961 
 155   0.0000       0.238580         6.4921 
 156   0.0000       0.242635         6.6024 
 157   0.0000       0.243498         6.6259 
 158   0.0000       0.246296         6.7021 
 159   0.0000       0.251383         6.8405 
 160   0.0000       0.253739         6.9046 
 161   0.0000       0.254350         6.9212 
 162   0.0000       0.256657         6.9840 
 163   0.0000       0.263522         7.1708 
 164   0.0000       0.267306         7.2738 
 165   0.0000       0.269541         7.3346 
 166   0.0000       0.270638         7.3644 
 167   0.0000       0.272392         7.4122 
 168   0.0000       0.273576         7.4444 
 169   0.0000       0.277986         7.5644 
 170   0.0000       0.279686         7.6106 
 171   0.0000       0.280635         7.6365 
 172   0.0000       0.283122         7.7041 
 173   0.0000       0.284695         7.7469 
 174   0.0000       0.287078         7.8118 
 175   0.0000       0.290308         7.8997 
 176   0.0000       0.292735         7.9657 
 177   0.0000       0.295100         8.0301 
 178   0.0000       0.300084         8.1657 
 179   0.0000       0.301931         8.2160 
 180   0.0000       0.303456         8.2575 
 181   0.0000       0.305988         8.3263 
 182   0.0000       0.308597         8.3973 
 183   0.0000       0.311102         8.4655 
 184   0.0000       0.311693         8.4816 
 185   0.0000       0.312532         8.5044 
 186   0.0000       0.313215         8.5230 
 187   0.0000       0.319050         8.6818 
 188   0.0000       0.320882         8.7316 
 189   0.0000       0.326338         8.8801 
 190   0.0000       0.328520         8.9395 
 191   0.0000       0.331769         9.0279 
 192   0.0000       0.334996         9.1157 
 193   0.0000       0.338051         9.1988 
 194   0.0000       0.339962         9.2508 
 195   0.0000       0.343342         9.3428 
 196   0.0000       0.344609         9.3773 
 197   0.0000       0.345487         9.4012 
 198   0.0000       0.349480         9.5098 
 199   0.0000       0.353840         9.6285 
 200   0.0000       0.355817         9.6823 
 201   0.0000       0.356204         9.6928 
 202   0.0000       0.361638         9.8407 
 203   0.0000       0.364606         9.9214 
 204   0.0000       0.366673         9.9777 
 205   0.0000       0.368347        10.0232 
 206   0.0000       0.371759        10.1161 
 207   0.0000       0.375593        10.2204 
 208   0.0000       0.381383        10.3780 
 209   0.0000       0.383374        10.4321 
 210   0.0000       0.386658        10.5215 
 211   0.0000       0.391622        10.6566 
 212   0.0000       0.393260        10.7011 
 213   0.0000       0.396129        10.7792 
 214   0.0000       0.399908        10.8821 
 215   0.0000       0.403232        10.9725 
 216   0.0000       0.407647        11.0926 
 217   0.0000       0.408350        11.1118 
 218   0.0000       0.413631        11.2555 
 219   0.0000       0.417208        11.3528 
 220   0.0000       0.421741        11.4762 
 221   0.0000       0.425905        11.5895 
 222   0.0000       0.426775        11.6131 
 223   0.0000       0.430673        11.7192 
 224   0.0000       0.436533        11.8787 
 225   0.0000       0.442583        12.0433 
 226   0.0000       0.444554        12.0969 
 227   0.0000       0.451322        12.2811 
 228   0.0000       0.455087        12.3836 
 229   0.0000       0.461380        12.5548 
 230   0.0000       0.463927        12.6241 
 231   0.0000       0.467401        12.7186 
 232   0.0000       0.472366        12.8537 
 233   0.0000       0.475735        12.9454 
 234   0.0000       0.478690        13.0258 
 235   0.0000       0.483256        13.1501 
 236   0.0000       0.487125        13.2553 
 237   0.0000       0.490965        13.3598 
 238   0.0000       0.495747        13.4900 
 239   0.0000       0.496987        13.5237 
 240   0.0000       0.498987        13.5781 
 241   0.0000       0.508780        13.8446 
 242   0.0000       0.511568        13.9205 
 243   0.0000       0.516911        14.0659 
 244   0.0000       0.517770        14.0892 
 245   0.0000       0.519815        14.1449 
 246   0.0000       0.523692        14.2504 
 247   0.0000       0.525925        14.3112 
 248   0.0000       0.528255        14.3746 
 249   0.0000       0.530855        14.4453 
 250   0.0000       0.532206        14.4821 
 251   0.0000       0.535882        14.5821 
 252   0.0000       0.537829        14.6351 
 253   0.0000       0.540883        14.7182 
 254   0.0000       0.542945        14.7743 
 255   0.0000       0.545310        14.8386 
 256   0.0000       0.550082        14.9685 
 257   0.0000       0.551530        15.0079 
 258   0.0000       0.552471        15.0335 
 259   0.0000       0.555432        15.1141 
 260   0.0000       0.558231        15.1902 
 261   0.0000       0.559689        15.2299 
 262   0.0000       0.562194        15.2981 
 263   0.0000       0.569143        15.4872 
 264   0.0000       0.572251        15.5717 
 265   0.0000       0.573298        15.6002 
 266   0.0000       0.574289        15.6272 
 267   0.0000       0.576152        15.6779 
 268   0.0000       0.577305        15.7093 
 269   0.0000       0.579580        15.7712 
 270   0.0000       0.580777        15.8037 
 271   0.0000       0.583612        15.8809 
 272   0.0000       0.587327        15.9820 
 273   0.0000       0.587673        15.9914 
 274   0.0000       0.591955        16.1079 
 275   0.0000       0.592393        16.1198 
 276   0.0000       0.594825        16.1860 
 277   0.0000       0.595954        16.2167 
 278   0.0000       0.599676        16.3180 
 279   0.0000       0.601196        16.3594 
 280   0.0000       0.602324        16.3901 
 281   0.0000       0.603875        16.4323 
 282   0.0000       0.605501        16.4765 
 283   0.0000       0.609098        16.5744 
 284   0.0000       0.611620        16.6430 
 285   0.0000       0.613454        16.6929 
 286   0.0000       0.616851        16.7854 
 287   0.0000       0.617215        16.7953 
 288   0.0000       0.620181        16.8760 
 289   0.0000       0.620857        16.8944 
 290   0.0000       0.622515        16.9395 
 291   0.0000       0.626227        17.0405 
 292   0.0000       0.626683        17.0529 
 293   0.0000       0.631738        17.1905 
 294   0.0000       0.633238        17.2313 
 295   0.0000       0.634842        17.2749 
 296   0.0000       0.637666        17.3518 
 297   0.0000       0.639179        17.3929 
 298   0.0000       0.642396        17.4805 
 299   0.0000       0.646294        17.5866 
 300   0.0000       0.646983        17.6053 
 301   0.0000       0.650018        17.6879 
 302   0.0000       0.652742        17.7620 
 303   0.0000       0.654726        17.8160 
 304   0.0000       0.657873        17.9016 
 305   0.0000       0.660675        17.9779 
 306   0.0000       0.663007        18.0413 
 307   0.0000       0.663518        18.0552 
 308   0.0000       0.666569        18.1383 
 309   0.0000       0.669329        18.2134 
 310   0.0000       0.672766        18.3069 
 311   0.0000       0.675279        18.3753 
 312   0.0000       0.677294        18.4301 
 313   0.0000       0.680169        18.5083 
 314   0.0000       0.681515        18.5450 
 315   0.0000       0.686135        18.6707 
 316   0.0000       0.687227        18.7004 
 317   0.0000       0.688124        18.7248 
 318   0.0000       0.694010        18.8850 
 319   0.0000       0.694417        18.8960 
 320   0.0000       0.696271        18.9465 
 321   0.0000       0.699935        19.0462 
 322   0.0000       0.702639        19.1198 
 323   0.0000       0.706879        19.2352 
 324   0.0000       0.707557        19.2536 
 325   0.0000       0.713876        19.4255 
 326   0.0000       0.715561        19.4714 
 327   0.0000       0.717008        19.5108 
 328   0.0000       0.720082        19.5944 
 329   0.0000       0.721810        19.6414 
 330   0.0000       0.724762        19.7218 
 331   0.0000       0.727269        19.7900 
 332   0.0000       0.728156        19.8141 
 333   0.0000       0.734285        19.9809 
 334   0.0000       0.735931        20.0257 
 335   0.0000       0.737512        20.0687 
 336   0.0000       0.744184        20.2503 
 337   0.0000       0.746621        20.3166 
 338   0.0000       0.748796        20.3758 
 339   0.0000       0.752467        20.4757 
 340   0.0000       0.754179        20.5223 
 341   0.0000       0.758776        20.6473 
 342   0.0000       0.760943        20.7063 
 343   0.0000       0.767898        20.8956 
 344   0.0000       0.769179        20.9304 
 345   0.0000       0.772989        21.0341 
 346   0.0000       0.774599        21.0779 
 347   0.0000       0.777719        21.1628 
 348   0.0000       0.781301        21.2603 
 349   0.0000       0.783631        21.3237 
 350   0.0000       0.787020        21.4159 
 351   0.0000       0.794731        21.6257 
 352   0.0000       0.800195        21.7744 
 353   0.0000       0.805174        21.9099 
 354   0.0000       0.811519        22.0825 
 355   0.0000       0.812496        22.1092 
 356   0.0000       0.819747        22.3065 
 357   0.0000       0.824918        22.4472 
 358   0.0000       0.833802        22.6889 
 359   0.0000       0.834818        22.7166 
 360   0.0000       0.839113        22.8334 
 361   0.0000       0.839971        22.8568 
 362   0.0000       0.842776        22.9331 
 363   0.0000       0.848612        23.0919 
 364   0.0000       0.850467        23.1424 
 365   0.0000       0.852242        23.1907 
 366   0.0000       0.855113        23.2688 
 367   0.0000       0.864679        23.5291 
 368   0.0000       0.868292        23.6274 
 369   0.0000       0.873617        23.7723 
 370   0.0000       0.882039        24.0015 
 371   0.0000       0.883278        24.0352 
 372   0.0000       0.883695        24.0466 
 373   0.0000       0.887838        24.1593 
 374   0.0000       0.892955        24.2985 
 375   0.0000       0.895644        24.3717 
 376   0.0000       0.903092        24.5744 
 377   0.0000       0.910535        24.7769 
 378   0.0000       0.911923        24.8147 
 379   0.0000       0.914768        24.8921 
 380   0.0000       0.918022        24.9807 
 381   0.0000       0.926493        25.2111 
 382   0.0000       0.930612        25.3232 
 383   0.0000       0.934095        25.4180 
 384   0.0000       0.942490        25.6465 
 385   0.0000       0.950091        25.8533 
 386   0.0000       0.962487        26.1906 
 387   0.0000       0.966868        26.3098 
 388   0.0000       0.971307        26.4306 
 389   0.0000       0.974584        26.5198 
 390   0.0000       0.983908        26.7735 
 391   0.0000       0.988615        26.9016 
 392   0.0000       0.992011        26.9940 
 393   0.0000       1.006024        27.3753 
 394   0.0000       1.014873        27.6161 
 395   0.0000       1.043218        28.3874 
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 1052   0.0000       4.002902       108.9245 
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 1056   0.0000       4.033410       109.7547 
 1057   0.0000       4.040309       109.9424 
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 1077   0.0000       4.169065       113.4460 
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 1079   0.0000       4.185032       113.8805 
 1080   0.0000       4.194307       114.1329 
 1081   0.0000       4.196555       114.1941 
 1082   0.0000       4.199257       114.2676 
 1083   0.0000       4.203764       114.3902 
 1084   0.0000       4.212327       114.6232 
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 1087   0.0000       4.224961       114.9670 
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 1091   0.0000       4.237323       115.3034 
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 1098   0.0000       4.259789       115.9148 
 1099   0.0000       4.263553       116.0172 
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 1125   0.0000       4.381650       119.2307 
 1126   0.0000       4.387053       119.3778 
 1127   0.0000       4.394078       119.5689 
 1128   0.0000       4.400215       119.7359 
 1129   0.0000       4.403662       119.8297 
 1130   0.0000       4.407824       119.9430 
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 1133   0.0000       4.439021       120.7919 
 1134   0.0000       4.444257       120.9344 
 1135   0.0000       4.445864       120.9781 
 1136   0.0000       4.453351       121.1818 
 1137   0.0000       4.456496       121.2674 
 1138   0.0000       4.479762       121.9005 
 1139   0.0000       4.484960       122.0420 
 1140   0.0000       4.490808       122.2011 
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 1148   0.0000       4.542955       123.6201 
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 1160   0.0000       4.611380       125.4820 
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 1167   0.0000       4.653422       126.6261 
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 1186   0.0000       4.770509       129.8122 
 1187   0.0000       4.797498       130.5466 
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 1197   0.0000       4.857921       132.1908 
 1198   0.0000       4.872760       132.5946 
 1199   0.0000       4.898891       133.3056 
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 1206   0.0000       5.000261       136.0640 
 1207   0.0000       5.012840       136.4063 
 1208   0.0000       5.023992       136.7098 
 1209   0.0000       5.035905       137.0339 
 1210   0.0000       5.062168       137.7486 
 1211   0.0000       5.070367       137.9717 
 1212   0.0000       5.077487       138.1654 
 1213   0.0000       5.083046       138.3167 
 1214   0.0000       5.087607       138.4408 
 1215   0.0000       5.110951       139.0761 
 1216   0.0000       5.129776       139.5883 
 1217   0.0000       5.136264       139.7648 
 1218   0.0000       5.160891       140.4350 
 1219   0.0000       5.169205       140.6612 
 1220   0.0000       5.170699       140.7019 
 1221   0.0000       5.183411       141.0478 
 1222   0.0000       5.193639       141.3261 
 1223   0.0000       5.198603       141.4612 
 1224   0.0000       5.205190       141.6404 
 1225   0.0000       5.221555       142.0857 
 1226   0.0000       5.223381       142.1354 
 1227   0.0000       5.225752       142.1999 
 1228   0.0000       5.241504       142.6286 
 1229   0.0000       5.247324       142.7870 
 1230   0.0000       5.249225       142.8387 
 1231   0.0000       5.261239       143.1656 
 1232   0.0000       5.265378       143.2782 
 1233   0.0000       5.270796       143.4256 
 1234   0.0000       5.273260       143.4927 
 1235   0.0000       5.284788       143.8064 
 1236   0.0000       5.286719       143.8589 
 1237   0.0000       5.293923       144.0550 
 1238   0.0000       5.295358       144.0940 
 1239   0.0000       5.306279       144.3912 
 1240   0.0000       5.322750       144.8394 
 1241   0.0000       5.325314       144.9092 
 1242   0.0000       5.341343       145.3453 
 1243   0.0000       5.344927       145.4428 
 1244   0.0000       5.350762       145.6016 
 1245   0.0000       5.361449       145.8924 
 1246   0.0000       5.371800       146.1741 
 1247   0.0000       5.375377       146.2715 
 1248   0.0000       5.405014       147.0779 
 1249   0.0000       5.419572       147.4740 
 1250   0.0000       5.423027       147.5681 
 1251   0.0000       5.427979       147.7028 
 1252   0.0000       5.432157       147.8165 
 1253   0.0000       5.438623       147.9925 
 1254   0.0000       5.444236       148.1452 
 1255   0.0000       5.457796       148.5142 
 1256   0.0000       5.466769       148.7583 
 1257   0.0000       5.474968       148.9815 
 1258   0.0000       5.493713       149.4915 
 1259   0.0000       5.530681       150.4975 
 1260   0.0000      23.309560       634.2854 
 1261   0.0000      23.327693       634.7788 
 1262   0.0000      23.338631       635.0764 
 1263   0.0000      23.362396       635.7231 
 1264   0.0000      23.391961       636.5276 
 1265   0.0000      23.439826       637.8301 
 1266   0.0000      23.546624       640.7362 
 1267   0.0000      23.564565       641.2244 
 1268   0.0000      23.595370       642.0627 
 1269   0.0000      23.601421       642.2273 
 1270   0.0000      23.610330       642.4697 
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 1273   0.0000      23.635540       643.1557 
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 1275   0.0000      23.646702       643.4595 
 1276   0.0000      23.665737       643.9774 
 1277   0.0000      23.677858       644.3073 
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 1279   0.0000      23.707799       645.1220 
 1280   0.0000      23.710587       645.1979 
 1281   0.0000      23.726804       645.6391 
 1282   0.0000      23.730044       645.7273 
 1283   0.0000      23.747094       646.1913 
 1284   0.0000      23.770740       646.8347 
 1285   0.0000      23.779339       647.0687 
 1286   0.0000      23.787574       647.2928 
 1287   0.0000      23.806036       647.7952 
 1288   0.0000      23.807309       647.8298 
 1289   0.0000      23.881614       649.8517 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.175523
   1 C :   -0.124932
   2 C :   -0.133693
   3 C :   -0.209111
   4 C :   -0.172515
   5 H :    0.072077
   6 H :    0.079941
   7 H :    0.090440
   8 H :    0.071781
   9 H :    0.088071
  10 H :    0.070626
  11 H :    0.080780
  12 H :    0.095543
  13 H :    0.075850
  14 H :    0.089407
  15 C :   -0.173500
  16 C :   -0.134827
  17 C :   -0.136509
  18 C :   -0.179978
  19 C :   -0.176421
  20 H :    0.080523
  21 H :    0.082310
  22 H :    0.077961
  23 H :    0.084475
  24 H :    0.080997
  25 H :    0.070111
  26 H :    0.075648
  27 H :    0.091175
  28 H :    0.087229
  29 H :    0.073295
  30 C :   -0.131869
  31 C :   -0.175860
  32 C :   -0.176320
  33 C :   -0.157182
  34 C :   -0.185245
  35 H :    0.083613
  36 H :    0.058690
  37 H :    0.086637
  38 H :    0.089142
  39 H :    0.084962
  40 H :    0.088813
  41 H :    0.086170
  42 H :    0.089914
  43 H :    0.074420
  44 H :    0.089467
  45 C :   -0.128389
  46 C :   -0.119724
  47 C :   -0.179018
  48 C :   -0.163168
  49 C :   -0.154581
  50 H :    0.029874
  51 H :    0.070547
  52 H :    0.067035
  53 H :    0.088383
  54 H :    0.073568
  55 H :    0.081164
  56 H :    0.087684
  57 H :    0.078684
  58 H :    0.100084
  59 H :    0.062876
  60 C :   -0.057666
  61 C :   -0.219159
  62 C :   -0.153359
  63 C :   -0.153699
  64 C :   -0.182310
  65 H :    0.074326
  66 H :    0.035818
  67 H :    0.071603
  68 H :    0.082587
  69 H :    0.086496
  70 H :    0.080115
  71 H :    0.085076
  72 H :    0.089045
  73 H :    0.096159
  74 H :    0.080204
  75 C :   -0.141700
  76 C :   -0.118272
  77 C :   -0.143948
  78 C :   -0.154058
  79 C :   -0.172925
  80 H :    0.054158
  81 H :    0.076114
  82 H :    0.004948
  83 H :    0.073722
  84 H :    0.084275
  85 H :    0.079112
  86 H :    0.081331
  87 H :    0.081402
  88 H :    0.086674
  89 H :    0.092330
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.253831
   1 C :   -0.239537
   2 C :   -0.243749
   3 C :   -0.231910
   4 C :   -0.235744
   5 H :    0.118404
   6 H :    0.124552
   7 H :    0.112775
   8 H :    0.123984
   9 H :    0.123384
  10 H :    0.120284
  11 H :    0.119704
  12 H :    0.112054
  13 H :    0.127681
  14 H :    0.119636
  15 C :   -0.234233
  16 C :   -0.227645
  17 C :   -0.238912
  18 C :   -0.250374
  19 C :   -0.248020
  20 H :    0.115644
  21 H :    0.117483
  22 H :    0.120985
  23 H :    0.118149
  24 H :    0.112934
  25 H :    0.113957
  26 H :    0.122994
  27 H :    0.119670
  28 H :    0.123150
  29 H :    0.129568
  30 C :   -0.245912
  31 C :   -0.255139
  32 C :   -0.240674
  33 C :   -0.232177
  34 C :   -0.238329
  35 H :    0.126966
  36 H :    0.119393
  37 H :    0.122208
  38 H :    0.119769
  39 H :    0.113490
  40 H :    0.121976
  41 H :    0.120883
  42 H :    0.122473
  43 H :    0.113619
  44 H :    0.115143
  45 C :   -0.241928
  46 C :   -0.250068
  47 C :   -0.241506
  48 C :   -0.221177
  49 C :   -0.239809
  50 H :    0.131777
  51 H :    0.113313
  52 H :    0.126359
  53 H :    0.113104
  54 H :    0.124078
  55 H :    0.114820
  56 H :    0.117472
  57 H :    0.106765
  58 H :    0.121299
  59 H :    0.132859
  60 C :   -0.250164
  61 C :   -0.261391
  62 C :   -0.260297
  63 C :   -0.236627
  64 C :   -0.244677
  65 H :    0.127901
  66 H :    0.131660
  67 H :    0.127481
  68 H :    0.134717
  69 H :    0.118993
  70 H :    0.114038
  71 H :    0.128687
  72 H :    0.112246
  73 H :    0.127003
  74 H :    0.128365
  75 C :   -0.259375
  76 C :   -0.249169
  77 C :   -0.245011
  78 C :   -0.241245
  79 C :   -0.240249
  80 H :    0.137390
  81 H :    0.129981
  82 H :    0.120013
  83 H :    0.122323
  84 H :    0.123282
  85 H :    0.116033
  86 H :    0.121213
  87 H :    0.123540
  88 H :    0.131135
  89 H :    0.128121

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.773469  s :     2.773469
      pz      :     1.011268  p :     3.033640
      px      :     1.010446
      py      :     1.011926
      dz2     :     0.113557  d :     0.406418
      dxz     :     0.057283
      dyz     :     0.040339
      dx2y2   :     0.082167
      dxy     :     0.113072
      f0      :     0.005002  f :     0.040303
      f+1     :     0.005135
      f-1     :     0.004106
      f+2     :     0.007081
      f-2     :     0.005690
      f+3     :     0.006689
      f-3     :     0.006600
  1 C s       :     2.755277  s :     2.755277
      pz      :     1.012848  p :     3.031286
      px      :     1.000472
      py      :     1.017966
      dz2     :     0.090186  d :     0.409657
      dxz     :     0.105383
      dyz     :     0.066594
      dx2y2   :     0.060433
      dxy     :     0.087062
      f0      :     0.007229  f :     0.043317
      f+1     :     0.008196
      f-1     :     0.005398
      f+2     :     0.004724
      f-2     :     0.008437
      f+3     :     0.004873
      f-3     :     0.004461
  2 C s       :     2.769123  s :     2.769123
      pz      :     1.008089  p :     3.026123
      px      :     1.007535
      py      :     1.010499
      dz2     :     0.091325  d :     0.406432
      dxz     :     0.062300
      dyz     :     0.102287
      dx2y2   :     0.059535
      dxy     :     0.090985
      f0      :     0.006964  f :     0.042072
      f+1     :     0.008276
      f-1     :     0.005377
      f+2     :     0.005526
      f-2     :     0.005107
      f+3     :     0.004507
      f-3     :     0.006313
  3 C s       :     2.794286  s :     2.794286
      pz      :     0.992344  p :     3.026427
      px      :     1.009449
      py      :     1.024635
      dz2     :     0.076910  d :     0.375272
      dxz     :     0.103450
      dyz     :     0.049636
      dx2y2   :     0.091187
      dxy     :     0.054090
      f0      :     0.005258  f :     0.035924
      f+1     :     0.005188
      f-1     :     0.005598
      f+2     :     0.004213
      f-2     :     0.006086
      f+3     :     0.005362
      f-3     :     0.004219
  4 C s       :     2.798302  s :     2.798302
      pz      :     1.001361  p :     3.028808
      px      :     1.010752
      py      :     1.016695
      dz2     :     0.077729  d :     0.371979
      dxz     :     0.056936
      dyz     :     0.102734
      dx2y2   :     0.092936
      dxy     :     0.041643
      f0      :     0.006270  f :     0.036656
      f+1     :     0.005997
      f-1     :     0.005648
      f+2     :     0.004681
      f-2     :     0.004908
      f+3     :     0.004704
      f-3     :     0.004448
  5 H s       :     0.819290  s :     0.819290
      pz      :     0.034521  p :     0.062307
      px      :     0.013570
      py      :     0.014216
  6 H s       :     0.820271  s :     0.820271
      pz      :     0.012034  p :     0.055177
      px      :     0.018253
      py      :     0.024890
  7 H s       :     0.820869  s :     0.820869
      pz      :     0.015369  p :     0.066356
      px      :     0.017893
      py      :     0.033094
  8 H s       :     0.814034  s :     0.814034
      pz      :     0.019792  p :     0.061982
      px      :     0.021293
      py      :     0.020897
  9 H s       :     0.821775  s :     0.821775
      pz      :     0.024355  p :     0.054841
      px      :     0.011194
      py      :     0.019292
 10 H s       :     0.815637  s :     0.815637
      pz      :     0.014498  p :     0.064079
      px      :     0.028096
      py      :     0.021485
 11 H s       :     0.825532  s :     0.825532
      pz      :     0.022822  p :     0.054764
      px      :     0.019175
      py      :     0.012767
 12 H s       :     0.826417  s :     0.826417
      pz      :     0.014122  p :     0.061529
      px      :     0.013208
      py      :     0.034199
 13 H s       :     0.815457  s :     0.815457
      pz      :     0.014074  p :     0.056862
      px      :     0.032064
      py      :     0.010724
 14 H s       :     0.825582  s :     0.825582
      pz      :     0.020274  p :     0.054782
      px      :     0.011275
      py      :     0.023232
 15 C s       :     2.774254  s :     2.774254
      pz      :     0.996356  p :     3.038317
      px      :     1.026327
      py      :     1.015634
      dz2     :     0.055258  d :     0.383154
      dxz     :     0.094189
      dyz     :     0.106065
      dx2y2   :     0.051470
      dxy     :     0.076173
      f0      :     0.006891  f :     0.038507
      f+1     :     0.004895
      f-1     :     0.006431
      f+2     :     0.004742
      f-2     :     0.006166
      f+3     :     0.003754
      f-3     :     0.005628
 16 C s       :     2.774812  s :     2.774812
      pz      :     1.005548  p :     3.024787
      px      :     1.010184
      py      :     1.009055
      dz2     :     0.094450  d :     0.387887
      dxz     :     0.081581
      dyz     :     0.069791
      dx2y2   :     0.079071
      dxy     :     0.062993
      f0      :     0.006580  f :     0.040159
      f+1     :     0.005781
      f-1     :     0.009922
      f+2     :     0.005229
      f-2     :     0.004116
      f+3     :     0.005815
      f-3     :     0.002715
 17 C s       :     2.759119  s :     2.759119
      pz      :     1.000453  p :     3.027204
      px      :     1.010732
      py      :     1.016019
      dz2     :     0.090640  d :     0.411017
      dxz     :     0.075917
      dyz     :     0.099032
      dx2y2   :     0.069959
      dxy     :     0.075470
      f0      :     0.006905  f :     0.041571
      f+1     :     0.009330
      f-1     :     0.005057
      f+2     :     0.006607
      f-2     :     0.004451
      f+3     :     0.003495
      f-3     :     0.005727
 18 C s       :     2.769960  s :     2.769960
      pz      :     1.003216  p :     3.035518
      px      :     1.015828
      py      :     1.016474
      dz2     :     0.066544  d :     0.402732
      dxz     :     0.087018
      dyz     :     0.106151
      dx2y2   :     0.057942
      dxy     :     0.085076
      f0      :     0.008723  f :     0.042164
      f+1     :     0.005634
      f-1     :     0.005557
      f+2     :     0.005517
      f-2     :     0.006407
      f+3     :     0.005986
      f-3     :     0.004339
 19 C s       :     2.784471  s :     2.784471
      pz      :     1.011891  p :     3.028086
      px      :     1.005850
      py      :     1.010345
      dz2     :     0.118249  d :     0.395593
      dxz     :     0.068065
      dyz     :     0.082341
      dx2y2   :     0.091370
      dxy     :     0.035568
      f0      :     0.006717  f :     0.039870
      f+1     :     0.007537
      f-1     :     0.007400
      f+2     :     0.004821
      f-2     :     0.007572
      f+3     :     0.004385
      f-3     :     0.001438
 20 H s       :     0.822079  s :     0.822079
      pz      :     0.020346  p :     0.062278
      px      :     0.023630
      py      :     0.018302
 21 H s       :     0.820278  s :     0.820278
      pz      :     0.021662  p :     0.062239
      px      :     0.017934
      py      :     0.022643
 22 H s       :     0.819854  s :     0.819854
      pz      :     0.016351  p :     0.059161
      px      :     0.030931
      py      :     0.011879
 23 H s       :     0.820629  s :     0.820629
      pz      :     0.013608  p :     0.061222
      px      :     0.016941
      py      :     0.030673
 24 H s       :     0.821539  s :     0.821539
      pz      :     0.015518  p :     0.065527
      px      :     0.030212
      py      :     0.019797
 25 H s       :     0.821032  s :     0.821032
      pz      :     0.020270  p :     0.065011
      px      :     0.014797
      py      :     0.029944
 26 H s       :     0.817427  s :     0.817427
      pz      :     0.020964  p :     0.059580
      px      :     0.016123
      py      :     0.022493
 27 H s       :     0.822532  s :     0.822532
      pz      :     0.015811  p :     0.057799
      px      :     0.022941
      py      :     0.019047
 28 H s       :     0.820050  s :     0.820050
      pz      :     0.011449  p :     0.056800
      px      :     0.013998
      py      :     0.031352
 29 H s       :     0.817691  s :     0.817691
      pz      :     0.010596  p :     0.052740
      px      :     0.032068
      py      :     0.010076
 30 C s       :     2.775224  s :     2.775224
      pz      :     1.018866  p :     3.031727
      px      :     1.006732
      py      :     1.006129
      dz2     :     0.068086  d :     0.397722
      dxz     :     0.060880
      dyz     :     0.073519
      dx2y2   :     0.104162
      dxy     :     0.091074
      f0      :     0.006430  f :     0.041240
      f+1     :     0.003414
      f-1     :     0.002294
      f+2     :     0.006177
      f-2     :     0.005640
      f+3     :     0.008986
      f-3     :     0.008299
 31 C s       :     2.765281  s :     2.765281
      pz      :     1.029419  p :     3.035728
      px      :     0.999568
      py      :     1.006741
      dz2     :     0.037631  d :     0.411954
      dxz     :     0.101578
      dyz     :     0.070229
      dx2y2   :     0.097195
      dxy     :     0.105322
      f0      :     0.002932  f :     0.042175
      f+1     :     0.004549
      f-1     :     0.006358
      f+2     :     0.004259
      f-2     :     0.005859
      f+3     :     0.007862
      f-3     :     0.010356
 32 C s       :     2.776774  s :     2.776774
      pz      :     1.030500  p :     3.031215
      px      :     1.001645
      py      :     0.999070
      dz2     :     0.055940  d :     0.392907
      dxz     :     0.064738
      dyz     :     0.080616
      dx2y2   :     0.101586
      dxy     :     0.090027
      f0      :     0.004778  f :     0.039779
      f+1     :     0.003658
      f-1     :     0.003098
      f+2     :     0.006547
      f-2     :     0.005024
      f+3     :     0.006725
      f-3     :     0.009949
 33 C s       :     2.787308  s :     2.787308
      pz      :     1.023801  p :     3.027298
      px      :     1.005058
      py      :     0.998439
      dz2     :     0.047923  d :     0.379498
      dxz     :     0.076962
      dyz     :     0.071166
      dx2y2   :     0.093454
      dxy     :     0.089993
      f0      :     0.004036  f :     0.038073
      f+1     :     0.004675
      f-1     :     0.003737
      f+2     :     0.004942
      f-2     :     0.004318
      f+3     :     0.008256
      f-3     :     0.008110
 34 C s       :     2.781999  s :     2.781999
      pz      :     1.031404  p :     3.037819
      px      :     1.002929
      py      :     1.003486
      dz2     :     0.041968  d :     0.380571
      dxz     :     0.090100
      dyz     :     0.067267
      dx2y2   :     0.087834
      dxy     :     0.093403
      f0      :     0.003110  f :     0.037940
      f+1     :     0.004541
      f-1     :     0.004474
      f+2     :     0.003956
      f-2     :     0.005830
      f+3     :     0.009661
      f-3     :     0.006368
 35 H s       :     0.817701  s :     0.817701
      pz      :     0.031147  p :     0.055333
      px      :     0.011845
      py      :     0.012341
 36 H s       :     0.821377  s :     0.821377
      pz      :     0.019304  p :     0.059229
      px      :     0.011999
      py      :     0.027926
 37 H s       :     0.821501  s :     0.821501
      pz      :     0.022012  p :     0.056291
      px      :     0.019738
      py      :     0.014541
 38 H s       :     0.817650  s :     0.817650
      pz      :     0.026519  p :     0.062581
      px      :     0.021326
      py      :     0.014735
 39 H s       :     0.823660  s :     0.823660
      pz      :     0.032483  p :     0.062850
      px      :     0.014868
      py      :     0.015500
 40 H s       :     0.823148  s :     0.823148
      pz      :     0.019067  p :     0.054875
      px      :     0.012209
      py      :     0.023599
 41 H s       :     0.819705  s :     0.819705
      pz      :     0.030330  p :     0.059412
      px      :     0.016320
      py      :     0.012762
 42 H s       :     0.823278  s :     0.823278
      pz      :     0.020656  p :     0.054249
      px      :     0.013755
      py      :     0.019838
 43 H s       :     0.827155  s :     0.827155
      pz      :     0.023582  p :     0.059226
      px      :     0.017808
      py      :     0.017836
 44 H s       :     0.824697  s :     0.824697
      pz      :     0.028819  p :     0.060160
      px      :     0.018581
      py      :     0.012761
 45 C s       :     2.767130  s :     2.767130
      pz      :     1.000635  p :     3.027727
      px      :     1.005221
      py      :     1.021871
      dz2     :     0.070899  d :     0.405292
      dxz     :     0.101502
      dyz     :     0.090153
      dx2y2   :     0.076888
      dxy     :     0.065851
      f0      :     0.009483  f :     0.041778
      f+1     :     0.005687
      f-1     :     0.004484
      f+2     :     0.006238
      f-2     :     0.005792
      f+3     :     0.005453
      f-3     :     0.004642
 46 C s       :     2.749817  s :     2.749817
      pz      :     1.005777  p :     3.032382
      px      :     1.016231
      py      :     1.010374
      dz2     :     0.118038  d :     0.422043
      dxz     :     0.091728
      dyz     :     0.067199
      dx2y2   :     0.098993
      dxy     :     0.046085
      f0      :     0.006156  f :     0.045826
      f+1     :     0.009775
      f-1     :     0.009179
      f+2     :     0.005559
      f-2     :     0.006962
      f+3     :     0.002126
      f-3     :     0.006069
 47 C s       :     2.773419  s :     2.773419
      pz      :     0.998313  p :     3.018271
      px      :     1.011345
      py      :     1.008613
      dz2     :     0.070607  d :     0.408305
      dxz     :     0.094308
      dyz     :     0.093286
      dx2y2   :     0.062927
      dxy     :     0.087176
      f0      :     0.005700  f :     0.041511
      f+1     :     0.008980
      f-1     :     0.004570
      f+2     :     0.005132
      f-2     :     0.005901
      f+3     :     0.008194
      f-3     :     0.003034
 48 C s       :     2.783376  s :     2.783376
      pz      :     0.995033  p :     3.029896
      px      :     1.004333
      py      :     1.030530
      dz2     :     0.091804  d :     0.371180
      dxz     :     0.087597
      dyz     :     0.070795
      dx2y2   :     0.090961
      dxy     :     0.030024
      f0      :     0.005389  f :     0.036725
      f+1     :     0.006803
      f-1     :     0.007404
      f+2     :     0.005060
      f-2     :     0.005656
      f+3     :     0.003116
      f-3     :     0.003298
 49 C s       :     2.783676  s :     2.783676
      pz      :     1.001188  p :     3.026944
      px      :     1.015936
      py      :     1.009820
      dz2     :     0.074736  d :     0.389048
      dxz     :     0.089880
      dyz     :     0.083769
      dx2y2   :     0.074893
      dxy     :     0.065771
      f0      :     0.009207  f :     0.040142
      f+1     :     0.005645
      f-1     :     0.004841
      f+2     :     0.005353
      f-2     :     0.004741
      f+3     :     0.006015
      f-3     :     0.004340
 50 H s       :     0.812978  s :     0.812978
      pz      :     0.017478  p :     0.055245
      px      :     0.021255
      py      :     0.016512
 51 H s       :     0.820609  s :     0.820609
      pz      :     0.019123  p :     0.066077
      px      :     0.015035
      py      :     0.031919
 52 H s       :     0.813094  s :     0.813094
      pz      :     0.014107  p :     0.060547
      px      :     0.013325
      py      :     0.033115
 53 H s       :     0.821781  s :     0.821781
      pz      :     0.015094  p :     0.065115
      px      :     0.032370
      py      :     0.017650
 54 H s       :     0.822354  s :     0.822354
      pz      :     0.014544  p :     0.053569
      px      :     0.015950
      py      :     0.023074
 55 H s       :     0.823712  s :     0.823712
      pz      :     0.025769  p :     0.061468
      px      :     0.015559
      py      :     0.020140
 56 H s       :     0.825382  s :     0.825382
      pz      :     0.014493  p :     0.057146
      px      :     0.029905
      py      :     0.012748
 57 H s       :     0.823763  s :     0.823763
      pz      :     0.016204  p :     0.069471
      px      :     0.017681
      py      :     0.035586
 58 H s       :     0.821028  s :     0.821028
      pz      :     0.016847  p :     0.057673
      px      :     0.023560
      py      :     0.017265
 59 H s       :     0.814528  s :     0.814528
      pz      :     0.013954  p :     0.052613
      px      :     0.011316
      py      :     0.027343
 60 C s       :     2.751650  s :     2.751650
      pz      :     1.018069  p :     3.032847
      px      :     1.008849
      py      :     1.005929
      dz2     :     0.086472  d :     0.420365
      dxz     :     0.115784
      dyz     :     0.040266
      dx2y2   :     0.108945
      dxy     :     0.068898
      f0      :     0.005212  f :     0.045303
      f+1     :     0.007400
      f-1     :     0.006047
      f+2     :     0.005993
      f-2     :     0.008649
      f+3     :     0.004922
      f-3     :     0.007079
 61 C s       :     2.757691  s :     2.757691
      pz      :     1.015716  p :     3.017281
      px      :     1.004793
      py      :     0.996772
      dz2     :     0.089300  d :     0.437675
      dxz     :     0.097794
      dyz     :     0.085994
      dx2y2   :     0.044988
      dxy     :     0.119600
      f0      :     0.009696  f :     0.048743
      f+1     :     0.007976
      f-1     :     0.003445
      f+2     :     0.009998
      f-2     :     0.006270
      f+3     :     0.006922
      f-3     :     0.004437
 62 C s       :     2.755472  s :     2.755472
      pz      :     0.997175  p :     3.025756
      px      :     1.011442
      py      :     1.017140
      dz2     :     0.090515  d :     0.433213
      dxz     :     0.090853
      dyz     :     0.078780
      dx2y2   :     0.092981
      dxy     :     0.080085
      f0      :     0.003883  f :     0.045856
      f+1     :     0.009006
      f-1     :     0.006470
      f+2     :     0.007559
      f-2     :     0.005936
      f+3     :     0.007762
      f-3     :     0.005240
 63 C s       :     2.763475  s :     2.763475
      pz      :     1.005437  p :     3.022380
      px      :     0.991583
      py      :     1.025360
      dz2     :     0.082538  d :     0.407587
      dxz     :     0.115136
      dyz     :     0.070741
      dx2y2   :     0.081823
      dxy     :     0.057348
      f0      :     0.008817  f :     0.043186
      f+1     :     0.007243
      f-1     :     0.004434
      f+2     :     0.005013
      f-2     :     0.008342
      f+3     :     0.004115
      f-3     :     0.005221
 64 C s       :     2.769304  s :     2.769304
      pz      :     1.006623  p :     3.019407
      px      :     0.999883
      py      :     1.012902
      dz2     :     0.089698  d :     0.411923
      dxz     :     0.070562
      dyz     :     0.090079
      dx2y2   :     0.063886
      dxy     :     0.097698
      f0      :     0.006418  f :     0.044044
      f+1     :     0.007306
      f-1     :     0.006048
      f+2     :     0.008816
      f-2     :     0.004267
      f+3     :     0.006345
      f-3     :     0.004844
 65 H s       :     0.808292  s :     0.808292
      pz      :     0.027754  p :     0.063807
      px      :     0.020009
      py      :     0.016044
 66 H s       :     0.809819  s :     0.809819
      pz      :     0.013753  p :     0.058521
      px      :     0.011611
      py      :     0.033157
 67 H s       :     0.819349  s :     0.819349
      pz      :     0.017097  p :     0.053171
      px      :     0.015653
      py      :     0.020420
 68 H s       :     0.808445  s :     0.808445
      pz      :     0.012784  p :     0.056838
      px      :     0.018733
      py      :     0.025320
 69 H s       :     0.824117  s :     0.824117
      pz      :     0.027317  p :     0.056891
      px      :     0.011628
      py      :     0.017945
 70 H s       :     0.822162  s :     0.822162
      pz      :     0.015476  p :     0.063800
      px      :     0.017183
      py      :     0.031142
 71 H s       :     0.820513  s :     0.820513
      pz      :     0.018166  p :     0.050801
      px      :     0.020375
      py      :     0.012259
 72 H s       :     0.820628  s :     0.820628
      pz      :     0.017275  p :     0.067126
      px      :     0.016200
      py      :     0.033652
 73 H s       :     0.818867  s :     0.818867
      pz      :     0.011078  p :     0.054131
      px      :     0.023228
      py      :     0.019824
 74 H s       :     0.818995  s :     0.818995
      pz      :     0.022729  p :     0.052640
      px      :     0.010528
      py      :     0.019383
 75 C s       :     2.773655  s :     2.773655
      pz      :     1.004605  p :     3.020906
      px      :     1.003726
      py      :     1.012575
      dz2     :     0.079038  d :     0.419808
      dxz     :     0.076225
      dyz     :     0.112505
      dx2y2   :     0.080044
      dxy     :     0.071997
      f0      :     0.009945  f :     0.045006
      f+1     :     0.005496
      f-1     :     0.006310
      f+2     :     0.003684
      f-2     :     0.007596
      f+3     :     0.003675
      f-3     :     0.008300
 76 C s       :     2.764181  s :     2.764181
      pz      :     0.995550  p :     3.024162
      px      :     1.016983
      py      :     1.011629
      dz2     :     0.085345  d :     0.418093
      dxz     :     0.101067
      dyz     :     0.077514
      dx2y2   :     0.063813
      dxy     :     0.090355
      f0      :     0.007144  f :     0.042734
      f+1     :     0.004960
      f-1     :     0.007376
      f+2     :     0.007443
      f-2     :     0.004953
      f+3     :     0.005142
      f-3     :     0.005716
 77 C s       :     2.761564  s :     2.761564
      pz      :     1.004148  p :     3.024641
      px      :     1.014986
      py      :     1.005506
      dz2     :     0.101421  d :     0.415482
      dxz     :     0.073543
      dyz     :     0.085458
      dx2y2   :     0.111426
      dxy     :     0.043633
      f0      :     0.006766  f :     0.043325
      f+1     :     0.008814
      f-1     :     0.006647
      f+2     :     0.006214
      f-2     :     0.006112
      f+3     :     0.003710
      f-3     :     0.005061
 78 C s       :     2.771867  s :     2.771867
      pz      :     0.996833  p :     3.025437
      px      :     1.017941
      py      :     1.010663
      dz2     :     0.055377  d :     0.402571
      dxz     :     0.100350
      dyz     :     0.103091
      dx2y2   :     0.055988
      dxy     :     0.087765
      f0      :     0.005973  f :     0.041369
      f+1     :     0.005086
      f-1     :     0.008190
      f+2     :     0.005133
      f-2     :     0.006128
      f+3     :     0.003851
      f-3     :     0.007009
 79 C s       :     2.788540  s :     2.788540
      pz      :     1.013930  p :     3.009877
      px      :     0.997675
      py      :     0.998273
      dz2     :     0.107157  d :     0.401444
      dxz     :     0.078805
      dyz     :     0.090207
      dx2y2   :     0.059835
      dxy     :     0.065440
      f0      :     0.007121  f :     0.040387
      f+1     :     0.006617
      f-1     :     0.007775
      f+2     :     0.006760
      f-2     :     0.006104
      f+3     :     0.004461
      f-3     :     0.001549
 80 H s       :     0.812965  s :     0.812965
      pz      :     0.019077  p :     0.049645
      px      :     0.013926
      py      :     0.016643
 81 H s       :     0.816254  s :     0.816254
      pz      :     0.012056  p :     0.053765
      px      :     0.028234
      py      :     0.013475
 82 H s       :     0.816470  s :     0.816470
      pz      :     0.014710  p :     0.063517
      px      :     0.022319
      py      :     0.026488
 83 H s       :     0.820215  s :     0.820215
      pz      :     0.022477  p :     0.057462
      px      :     0.022178
      py      :     0.012807
 84 H s       :     0.819630  s :     0.819630
      pz      :     0.014411  p :     0.057088
      px      :     0.011967
      py      :     0.030710
 85 H s       :     0.820903  s :     0.820903
      pz      :     0.014146  p :     0.063065
      px      :     0.033445
      py      :     0.015474
 86 H s       :     0.817668  s :     0.817668
      pz      :     0.019125  p :     0.061119
      px      :     0.021361
      py      :     0.020634
 87 H s       :     0.819009  s :     0.819009
      pz      :     0.020381  p :     0.057451
      px      :     0.021823
      py      :     0.015247
 88 H s       :     0.820853  s :     0.820853
      pz      :     0.010967  p :     0.048012
      px      :     0.027426
      py      :     0.009619
 89 H s       :     0.818424  s :     0.818424
      pz      :     0.010101  p :     0.053455
      px      :     0.016712
      py      :     0.026642


                      *****************************
                      * 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      6.1755     6.0000    -0.1755     3.8863     3.8863     0.0000
  1 C      6.1249     6.0000    -0.1249     3.9208     3.9208    -0.0000
  2 C      6.1337     6.0000    -0.1337     3.9080     3.9080    -0.0000
  3 C      6.2091     6.0000    -0.2091     3.9067     3.9067    -0.0000
  4 C      6.1725     6.0000    -0.1725     3.8967     3.8967     0.0000
  5 H      0.9279     1.0000     0.0721     0.9820     0.9820     0.0000
  6 H      0.9201     1.0000     0.0799     0.9736     0.9736     0.0000
  7 H      0.9096     1.0000     0.0904     0.9843     0.9843    -0.0000
  8 H      0.9282     1.0000     0.0718     0.9781     0.9781    -0.0000
  9 H      0.9119     1.0000     0.0881     0.9734     0.9734    -0.0000
 10 H      0.9294     1.0000     0.0706     0.9819     0.9819    -0.0000
 11 H      0.9192     1.0000     0.0808     0.9709     0.9709    -0.0000
 12 H      0.9045     1.0000     0.0955     0.9727     0.9727    -0.0000
 13 H      0.9242     1.0000     0.0758     0.9816     0.9816    -0.0000
 14 H      0.9106     1.0000     0.0894     0.9724     0.9724    -0.0000
 15 C      6.1735     6.0000    -0.1735     3.9146     3.9146    -0.0000
 16 C      6.1348     6.0000    -0.1348     3.9202     3.9202    -0.0000
 17 C      6.1365     6.0000    -0.1365     3.9067     3.9067    -0.0000
 18 C      6.1800     6.0000    -0.1800     3.9107     3.9107     0.0000
 19 C      6.1764     6.0000    -0.1764     3.8445     3.8445    -0.0000
 20 H      0.9195     1.0000     0.0805     0.9748     0.9748    -0.0000
 21 H      0.9177     1.0000     0.0823     0.9858     0.9858     0.0000
 22 H      0.9220     1.0000     0.0780     0.9806     0.9806     0.0000
 23 H      0.9155     1.0000     0.0845     0.9773     0.9773     0.0000
 24 H      0.9190     1.0000     0.0810     0.9760     0.9760    -0.0000
 25 H      0.9299     1.0000     0.0701     0.9826     0.9826     0.0000
 26 H      0.9244     1.0000     0.0756     0.9798     0.9798     0.0000
 27 H      0.9088     1.0000     0.0912     0.9710     0.9710     0.0000
 28 H      0.9128     1.0000     0.0872     0.9751     0.9751    -0.0000
 29 H      0.9267     1.0000     0.0733     0.9867     0.9867    -0.0000
 30 C      6.1319     6.0000    -0.1319     3.8608     3.8608    -0.0000
 31 C      6.1759     6.0000    -0.1759     3.8804     3.8804    -0.0000
 32 C      6.1763     6.0000    -0.1763     3.8856     3.8856    -0.0000
 33 C      6.1572     6.0000    -0.1572     3.8993     3.8993     0.0000
 34 C      6.1852     6.0000    -0.1852     3.8896     3.8896     0.0000
 35 H      0.9164     1.0000     0.0836     0.9747     0.9747    -0.0000
 36 H      0.9413     1.0000     0.0587     0.9890     0.9890     0.0000
 37 H      0.9134     1.0000     0.0866     0.9708     0.9708     0.0000
 38 H      0.9109     1.0000     0.0891     0.9711     0.9711     0.0000
 39 H      0.9150     1.0000     0.0850     0.9744     0.9744    -0.0000
 40 H      0.9112     1.0000     0.0888     0.9715     0.9715    -0.0000
 41 H      0.9138     1.0000     0.0862     0.9750     0.9750    -0.0000
 42 H      0.9101     1.0000     0.0899     0.9738     0.9738    -0.0000
 43 H      0.9256     1.0000     0.0744     0.9741     0.9741    -0.0000
 44 H      0.9105     1.0000     0.0895     0.9710     0.9710     0.0000
 45 C      6.1284     6.0000    -0.1284     3.8957     3.8957    -0.0000
 46 C      6.1197     6.0000    -0.1197     3.9046     3.9046    -0.0000
 47 C      6.1790     6.0000    -0.1790     3.9066     3.9066    -0.0000
 48 C      6.1632     6.0000    -0.1632     3.9098     3.9098    -0.0000
 49 C      6.1546     6.0000    -0.1546     3.8913     3.8913    -0.0000
 50 H      0.9701     1.0000     0.0299     1.0047     1.0047     0.0000
 51 H      0.9295     1.0000     0.0705     0.9805     0.9805    -0.0000
 52 H      0.9330     1.0000     0.0670     0.9773     0.9773    -0.0000
 53 H      0.9116     1.0000     0.0884     0.9741     0.9741     0.0000
 54 H      0.9264     1.0000     0.0736     0.9718     0.9718    -0.0000
 55 H      0.9188     1.0000     0.0812     0.9772     0.9772     0.0000
 56 H      0.9123     1.0000     0.0877     0.9786     0.9786    -0.0000
 57 H      0.9213     1.0000     0.0787     0.9749     0.9749    -0.0000
 58 H      0.8999     1.0000     0.1001     0.9747     0.9747    -0.0000
 59 H      0.9371     1.0000     0.0629     0.9801     0.9801     0.0000
 60 C      6.0577     6.0000    -0.0577     3.8749     3.8749    -0.0000
 61 C      6.2192     6.0000    -0.2192     3.8957     3.8957    -0.0000
 62 C      6.1534     6.0000    -0.1534     3.8436     3.8436    -0.0000
 63 C      6.1537     6.0000    -0.1537     3.9200     3.9200    -0.0000
 64 C      6.1823     6.0000    -0.1823     3.9142     3.9142    -0.0000
 65 H      0.9257     1.0000     0.0743     0.9906     0.9906    -0.0000
 66 H      0.9642     1.0000     0.0358     1.0058     1.0058    -0.0000
 67 H      0.9284     1.0000     0.0716     0.9728     0.9728    -0.0000
 68 H      0.9174     1.0000     0.0826     0.9667     0.9667    -0.0000
 69 H      0.9135     1.0000     0.0865     0.9604     0.9604    -0.0000
 70 H      0.9199     1.0000     0.0801     0.9730     0.9730    -0.0000
 71 H      0.9149     1.0000     0.0851     0.9750     0.9750     0.0000
 72 H      0.9110     1.0000     0.0890     0.9744     0.9744    -0.0000
 73 H      0.9038     1.0000     0.0962     0.9773     0.9773    -0.0000
 74 H      0.9198     1.0000     0.0802     0.9768     0.9768    -0.0000
 75 C      6.1417     6.0000    -0.1417     3.8886     3.8886     0.0000
 76 C      6.1183     6.0000    -0.1183     3.8508     3.8508     0.0000
 77 C      6.1439     6.0000    -0.1439     3.8912     3.8912    -0.0000
 78 C      6.1541     6.0000    -0.1541     3.9170     3.9170     0.0000
 79 C      6.1729     6.0000    -0.1729     3.9402     3.9402     0.0000
 80 H      0.9458     1.0000     0.0542     0.9985     0.9985     0.0000
 81 H      0.9239     1.0000     0.0761     0.9730     0.9730     0.0000
 82 H      0.9951     1.0000     0.0049     1.0294     1.0294    -0.0000
 83 H      0.9263     1.0000     0.0737     0.9736     0.9736    -0.0000
 84 H      0.9157     1.0000     0.0843     0.9767     0.9767    -0.0000
 85 H      0.9209     1.0000     0.0791     0.9773     0.9773     0.0000
 86 H      0.9187     1.0000     0.0813     0.9768     0.9768    -0.0000
 87 H      0.9186     1.0000     0.0814     0.9786     0.9786     0.0000
 88 H      0.9133     1.0000     0.0867     0.9736     0.9736    -0.0000
 89 H      0.9077     1.0000     0.0923     0.9722     0.9722     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9658 B(  0-C ,  4-C ) :   0.9774 B(  0-C ,  5-H ) :   0.9959 
B(  0-C ,  6-H ) :   0.9842 B(  1-C ,  2-C ) :   0.9894 B(  1-C ,  7-H ) :   0.9886 
B(  1-C ,  8-H ) :   1.0016 B(  2-C ,  3-C ) :   0.9779 B(  2-C ,  9-H ) :   0.9833 
B(  2-C , 10-H ) :   0.9981 B(  3-C ,  4-C ) :   0.9699 B(  3-C , 11-H ) :   0.9960 
B(  3-C , 12-H ) :   0.9926 B(  4-C , 13-H ) :   0.9979 B(  4-C , 14-H ) :   0.9861 
B( 15-C , 16-C ) :   0.9880 B( 15-C , 19-C ) :   0.9500 B( 15-C , 20-H ) :   0.9960 
B( 15-C , 21-H ) :   0.9999 B( 16-C , 17-C ) :   0.9848 B( 16-C , 22-H ) :   0.9918 
B( 16-C , 23-H ) :   0.9908 B( 17-C , 18-C ) :   0.9738 B( 17-C , 24-H ) :   0.9926 
B( 17-C , 25-H ) :   1.0008 B( 18-C , 19-C ) :   0.9768 B( 18-C , 26-H ) :   0.9951 
B( 18-C , 27-H ) :   0.9867 B( 19-C , 28-H ) :   0.9917 B( 19-C , 29-H ) :   0.9924 
B( 30-C , 31-C ) :   0.9611 B( 30-C , 34-C ) :   0.9679 B( 30-C , 35-H ) :   0.9941 
B( 30-C , 36-H ) :   0.9893 B( 31-C , 32-C ) :   0.9587 B( 31-C , 37-H ) :   0.9979 
B( 31-C , 38-H ) :   0.9968 B( 32-C , 33-C ) :   0.9768 B( 32-C , 39-H ) :   0.9940 
B( 32-C , 40-H ) :   0.9915 B( 33-C , 34-C ) :   0.9678 B( 33-C , 41-H ) :   0.9933 
B( 33-C , 42-H ) :   0.9905 B( 34-C , 43-H ) :   0.9923 B( 34-C , 44-H ) :   0.9885 
B( 45-C , 46-C ) :   0.9555 B( 45-C , 49-C ) :   0.9699 B( 45-C , 50-H ) :   1.0083 
B( 45-C , 51-H ) :   1.0040 B( 46-C , 47-C ) :   0.9823 B( 46-C , 52-H ) :   1.0004 
B( 46-C , 53-H ) :   0.9911 B( 47-C , 48-C ) :   0.9732 B( 47-C , 54-H ) :   0.9941 
B( 47-C , 55-H ) :   0.9934 B( 48-C , 49-C ) :   0.9724 B( 48-C , 56-H ) :   0.9888 
B( 48-C , 57-H ) :   0.9989 B( 49-C , 58-H ) :   0.9784 B( 49-C , 59-H ) :   0.9970 
B( 60-C , 61-C ) :   0.9626 B( 60-C , 64-C ) :   0.9683 B( 60-C , 65-H ) :   0.9997 
B( 60-C , 66-H ) :   0.9963 B( 61-C , 62-C ) :   0.9558 B( 61-C , 67-H ) :   0.9893 
B( 61-C , 68-H ) :   0.9998 B( 62-C , 63-C ) :   0.9705 B( 62-C , 69-H ) :   0.9892 
B( 62-C , 70-H ) :   0.9979 B( 63-C , 64-C ) :   0.9795 B( 63-C , 71-H ) :   0.9964 
B( 63-C , 72-H ) :   0.9952 B( 64-C , 73-H ) :   0.9926 B( 64-C , 74-H ) :   0.9969 
B( 75-C , 76-C ) :   0.9600 B( 75-C , 79-C ) :   0.9819 B( 75-C , 80-H ) :   0.9861 
B( 75-C , 81-H ) :   0.9911 B( 76-C , 77-C ) :   0.9464 B( 76-C , 82-H ) :   1.0067 
B( 76-C , 83-H ) :   0.9987 B( 77-C , 78-C ) :   0.9755 B( 77-C , 84-H ) :   0.9934 
B( 77-C , 85-H ) :   0.9975 B( 78-C , 79-C ) :   0.9900 B( 78-C , 86-H ) :   0.9909 
B( 78-C , 87-H ) :   0.9914 B( 79-C , 88-H ) :   0.9872 B( 79-C , 89-H ) :   0.9911 


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

Total SCF time: 0 days 0 hours 4 min 40 sec 

Total time                  ....     280.346 sec
Sum of individual times     ....     276.261 sec  ( 98.5%)

Fock matrix formation       ....     261.873 sec  ( 93.4%)
  Split-RI-J                ....      21.919 sec  (  8.4% of F)
  Chain of spheres X        ....     239.016 sec  ( 91.3% of F)
Diagonalization             ....       2.164 sec  (  0.8%)
Density matrix formation    ....       0.301 sec  (  0.1%)
Population analysis         ....       0.523 sec  (  0.2%)
Initial guess               ....       2.136 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.723 sec  (  0.6%)
SOSCF solution              ....       1.918 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 306.0 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 (    0.125 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.850 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 (    1.756 sec)
  Aux angular momentum 1               ... done (    2.738 sec)
  Aux angular momentum 2               ... done (    2.864 sec)
  Aux angular momentum 3               ... done (    1.891 sec)
  Aux angular momentum 4               ... done (    0.789 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.351 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.771 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.685 sec

  Phase 2 completed in     8.078 sec
RI-Integral transformation completed in    18.438 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 =  1273.642 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.071962821 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                  ...    24021
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4098.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6375e-01 (  10.7 sec)
     CP-SCF ITERATION   1:   3.4569e-02 (  10.8 sec)
     CP-SCF ITERATION   2:   7.5732e-03 (  11.0 sec)
     CP-SCF ITERATION   3:   1.4311e-03 (  11.0 sec)
     CP-SCF ITERATION   4:   3.8700e-04 (  11.2 sec)
     CP-SCF ITERATION   5:   8.3515e-05 (  11.0 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                  ...   401193
Total number of batches                      ...     6315
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4458
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 :   -0.183778
   1 C :   -0.132344
   2 C :   -0.141540
   3 C :   -0.216944
   4 C :   -0.180321
   5 H :    0.076465
   6 H :    0.083828
   7 H :    0.094202
   8 H :    0.075701
   9 H :    0.091870
  10 H :    0.074555
  11 H :    0.084534
  12 H :    0.099264
  13 H :    0.079613
  14 H :    0.093351
  15 C :   -0.180976
  16 C :   -0.142832
  17 C :   -0.144271
  18 C :   -0.188072
  19 C :   -0.184424
  20 H :    0.084365
  21 H :    0.086227
  22 H :    0.081870
  23 H :    0.088349
  24 H :    0.084848
  25 H :    0.074019
  26 H :    0.079685
  27 H :    0.095122
  28 H :    0.091474
  29 H :    0.077016
  30 C :   -0.139344
  31 C :   -0.184259
  32 C :   -0.184286
  33 C :   -0.164930
  34 C :   -0.192633
  35 H :    0.087782
  36 H :    0.061913
  37 H :    0.090558
  38 H :    0.093267
  39 H :    0.088751
  40 H :    0.092723
  41 H :    0.090048
  42 H :    0.093717
  43 H :    0.077922
  44 H :    0.093501
  45 C :   -0.136728
  46 C :   -0.127692
  47 C :   -0.186723
  48 C :   -0.170785
  49 C :   -0.161730
  50 H :    0.033955
  51 H :    0.074702
  52 H :    0.071095
  53 H :    0.092123
  54 H :    0.077377
  55 H :    0.084968
  56 H :    0.091320
  57 H :    0.082487
  58 H :    0.103907
  59 H :    0.066875
  60 C :   -0.066330
  61 C :   -0.226980
  62 C :   -0.162079
  63 C :   -0.162546
  64 C :   -0.190384
  65 H :    0.079191
  66 H :    0.039407
  67 H :    0.075887
  68 H :    0.087139
  69 H :    0.090754
  70 H :    0.084731
  71 H :    0.089003
  72 H :    0.093214
  73 H :    0.100019
  74 H :    0.084265
  75 C :   -0.149342
  76 C :   -0.124895
  77 C :   -0.151714
  78 C :   -0.161565
  79 C :   -0.181225
  80 H :    0.058535
  81 H :    0.080297
  82 H :    0.008074
  83 H :    0.077747
  84 H :    0.088084
  85 H :    0.082955
  86 H :    0.085182
  87 H :    0.085251
  88 H :    0.090508
  89 H :    0.096075
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257196
   1 C :   -0.242410
   2 C :   -0.246891
   3 C :   -0.235996
   4 C :   -0.239838
   5 H :    0.120122
   6 H :    0.126283
   7 H :    0.114551
   8 H :    0.125523
   9 H :    0.125134
  10 H :    0.121904
  11 H :    0.121461
  12 H :    0.113924
  13 H :    0.129515
  14 H :    0.121541
  15 C :   -0.237652
  16 C :   -0.231214
  17 C :   -0.241986
  18 C :   -0.253795
  19 C :   -0.251830
  20 H :    0.117325
  21 H :    0.119274
  22 H :    0.122736
  23 H :    0.119903
  24 H :    0.114623
  25 H :    0.115599
  26 H :    0.124688
  27 H :    0.121440
  28 H :    0.124944
  29 H :    0.131272
  30 C :   -0.249403
  31 C :   -0.258269
  32 C :   -0.244259
  33 C :   -0.235893
  34 C :   -0.241977
  35 H :    0.128658
  36 H :    0.121064
  37 H :    0.123867
  38 H :    0.121418
  39 H :    0.115202
  40 H :    0.123713
  41 H :    0.122648
  42 H :    0.124292
  43 H :    0.115268
  44 H :    0.116918
  45 C :   -0.245327
  46 C :   -0.252660
  47 C :   -0.245049
  48 C :   -0.224925
  49 C :   -0.243356
  50 H :    0.133482
  51 H :    0.114943
  52 H :    0.127841
  53 H :    0.114768
  54 H :    0.125706
  55 H :    0.116568
  56 H :    0.119317
  57 H :    0.108485
  58 H :    0.123179
  59 H :    0.134472
  60 C :   -0.253019
  61 C :   -0.264690
  62 C :   -0.263471
  63 C :   -0.240087
  64 C :   -0.248358
  65 H :    0.129516
  66 H :    0.133179
  67 H :    0.129156
  68 H :    0.136313
  69 H :    0.120576
  70 H :    0.115626
  71 H :    0.130353
  72 H :    0.113950
  73 H :    0.128722
  74 H :    0.130019
  75 C :   -0.262411
  76 C :   -0.252356
  77 C :   -0.248115
  78 C :   -0.244590
  79 C :   -0.244061
  80 H :    0.139225
  81 H :    0.131644
  82 H :    0.121593
  83 H :    0.123959
  84 H :    0.124999
  85 H :    0.117692
  86 H :    0.122897
  87 H :    0.125268
  88 H :    0.132936
  89 H :    0.129889

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771733  s :     2.771733
      pz      :     1.003234  p :     3.007266
      px      :     1.000919
      py      :     1.003112
      dz2     :     0.118177  d :     0.432013
      dxz     :     0.062801
      dyz     :     0.046074
      dx2y2   :     0.087423
      dxy     :     0.117538
      f0      :     0.006008  f :     0.046184
      f+1     :     0.005884
      f-1     :     0.004847
      f+2     :     0.007834
      f-2     :     0.006440
      f+3     :     0.007766
      f-3     :     0.007404
  1 C s       :     2.753502  s :     2.753502
      pz      :     1.003363  p :     3.004862
      px      :     0.991351
      py      :     1.010148
      dz2     :     0.095037  d :     0.434828
      dxz     :     0.109757
      dyz     :     0.071999
      dx2y2   :     0.066103
      dxy     :     0.091932
      f0      :     0.008088  f :     0.049219
      f+1     :     0.008954
      f-1     :     0.006353
      f+2     :     0.005627
      f-2     :     0.009187
      f+3     :     0.005790
      f-3     :     0.005220
  2 C s       :     2.767360  s :     2.767360
      pz      :     0.999238  p :     3.000069
      px      :     0.998840
      py      :     1.001991
      dz2     :     0.096554  d :     0.431560
      dxz     :     0.067068
      dyz     :     0.107075
      dx2y2   :     0.064554
      dxy     :     0.096308
      f0      :     0.007762  f :     0.047901
      f+1     :     0.009000
      f-1     :     0.006554
      f+2     :     0.006223
      f-2     :     0.005850
      f+3     :     0.005266
      f-3     :     0.007247
  3 C s       :     2.792545  s :     2.792545
      pz      :     0.983669  p :     3.000647
      px      :     1.000412
      py      :     1.016566
      dz2     :     0.082305  d :     0.401205
      dxz     :     0.108125
      dyz     :     0.054985
      dx2y2   :     0.095866
      dxy     :     0.059924
      f0      :     0.006020  f :     0.041599
      f+1     :     0.006265
      f-1     :     0.006318
      f+2     :     0.004956
      f-2     :     0.006765
      f+3     :     0.006100
      f-3     :     0.005174
  4 C s       :     2.796638  s :     2.796638
      pz      :     0.992448  p :     3.002591
      px      :     1.002378
      py      :     1.007764
      dz2     :     0.082859  d :     0.398268
      dxz     :     0.062863
      dyz     :     0.107189
      dx2y2   :     0.097820
      dxy     :     0.047537
      f0      :     0.007063  f :     0.042342
      f+1     :     0.006819
      f-1     :     0.006451
      f+2     :     0.005615
      f-2     :     0.005661
      f+3     :     0.005581
      f-3     :     0.005151
  5 H s       :     0.811799  s :     0.811799
      pz      :     0.037481  p :     0.068078
      px      :     0.014983
      py      :     0.015615
  6 H s       :     0.812835  s :     0.812835
      pz      :     0.013442  p :     0.060882
      px      :     0.020150
      py      :     0.027290
  7 H s       :     0.813621  s :     0.813621
      pz      :     0.016708  p :     0.071828
      px      :     0.019505
      py      :     0.035615
  8 H s       :     0.806769  s :     0.806769
      pz      :     0.021657  p :     0.067709
      px      :     0.023345
      py      :     0.022706
  9 H s       :     0.814516  s :     0.814516
      pz      :     0.026628  p :     0.060350
      px      :     0.012532
      py      :     0.021189
 10 H s       :     0.808336  s :     0.808336
      pz      :     0.015869  p :     0.069759
      px      :     0.030570
      py      :     0.023320
 11 H s       :     0.818084  s :     0.818084
      pz      :     0.025131  p :     0.060455
      px      :     0.021165
      py      :     0.014158
 12 H s       :     0.818999  s :     0.818999
      pz      :     0.015515  p :     0.067078
      px      :     0.014563
      py      :     0.036999
 13 H s       :     0.807957  s :     0.807957
      pz      :     0.015556  p :     0.062528
      px      :     0.034859
      py      :     0.012113
 14 H s       :     0.818121  s :     0.818121
      pz      :     0.022278  p :     0.060338
      px      :     0.012624
      py      :     0.025436
 15 C s       :     2.772536  s :     2.772536
      pz      :     0.987451  p :     3.011710
      px      :     1.017750
      py      :     1.006509
      dz2     :     0.060616  d :     0.409135
      dxz     :     0.099216
      dyz     :     0.111114
      dx2y2   :     0.056602
      dxy     :     0.081586
      f0      :     0.007614  f :     0.044272
      f+1     :     0.005665
      f-1     :     0.007292
      f+2     :     0.005516
      f-2     :     0.007336
      f+3     :     0.004540
      f-3     :     0.006310
 16 C s       :     2.773098  s :     2.773098
      pz      :     0.995881  p :     2.998797
      px      :     1.002281
      py      :     1.000636
      dz2     :     0.099647  d :     0.413411
      dxz     :     0.086252
      dyz     :     0.074784
      dx2y2   :     0.084086
      dxy     :     0.068642
      f0      :     0.007585  f :     0.045908
      f+1     :     0.006531
      f-1     :     0.010715
      f+2     :     0.005939
      f-2     :     0.004888
      f+3     :     0.006771
      f-3     :     0.003479
 17 C s       :     2.757304  s :     2.757304
      pz      :     0.991002  p :     3.001090
      px      :     1.002111
      py      :     1.007977
      dz2     :     0.095930  d :     0.436153
      dxz     :     0.080571
      dyz     :     0.103595
      dx2y2   :     0.075142
      dxy     :     0.080914
      f0      :     0.007935  f :     0.047440
      f+1     :     0.010069
      f-1     :     0.005925
      f+2     :     0.007331
      f-2     :     0.005234
      f+3     :     0.004248
      f-3     :     0.006697
 18 C s       :     2.768241  s :     2.768241
      pz      :     0.994162  p :     3.009100
      px      :     1.006961
      py      :     1.007977
      dz2     :     0.071899  d :     0.428427
      dxz     :     0.091989
      dyz     :     0.111111
      dx2y2   :     0.063034
      dxy     :     0.090394
      f0      :     0.009472  f :     0.048028
      f+1     :     0.006428
      f-1     :     0.006489
      f+2     :     0.006272
      f-2     :     0.007464
      f+3     :     0.006696
      f-3     :     0.005206
 19 C s       :     2.782761  s :     2.782761
      pz      :     1.001748  p :     3.001909
      px      :     0.997981
      py      :     1.002180
      dz2     :     0.122422  d :     0.421492
      dxz     :     0.073360
      dyz     :     0.087736
      dx2y2   :     0.096410
      dxy     :     0.041564
      f0      :     0.007502  f :     0.045668
      f+1     :     0.008396
      f-1     :     0.008476
      f+2     :     0.005601
      f-2     :     0.008310
      f+3     :     0.005215
      f-3     :     0.002169
 20 H s       :     0.814683  s :     0.814683
      pz      :     0.022327  p :     0.067993
      px      :     0.025719
      py      :     0.019946
 21 H s       :     0.812869  s :     0.812869
      pz      :     0.023670  p :     0.067858
      px      :     0.019556
      py      :     0.024632
 22 H s       :     0.812537  s :     0.812537
      pz      :     0.017945  p :     0.064728
      px      :     0.033554
      py      :     0.013229
 23 H s       :     0.813326  s :     0.813326
      pz      :     0.014962  p :     0.066771
      px      :     0.018530
      py      :     0.033279
 24 H s       :     0.814228  s :     0.814228
      pz      :     0.016931  p :     0.071149
      px      :     0.032774
      py      :     0.021444
 25 H s       :     0.813687  s :     0.813687
      pz      :     0.022087  p :     0.070714
      px      :     0.016168
      py      :     0.032459
 26 H s       :     0.810036  s :     0.810036
      pz      :     0.023097  p :     0.065276
      px      :     0.017656
      py      :     0.024523
 27 H s       :     0.815193  s :     0.815193
      pz      :     0.017485  p :     0.063368
      px      :     0.025056
      py      :     0.020827
 28 H s       :     0.812587  s :     0.812587
      pz      :     0.012857  p :     0.062469
      px      :     0.015484
      py      :     0.034127
 29 H s       :     0.810244  s :     0.810244
      pz      :     0.012048  p :     0.058484
      px      :     0.034961
      py      :     0.011475
 30 C s       :     2.773526  s :     2.773526
      pz      :     1.011409  p :     3.005198
      px      :     0.996575
      py      :     0.997213
      dz2     :     0.073893  d :     0.423606
      dxz     :     0.065867
      dyz     :     0.078774
      dx2y2   :     0.108466
      dxy     :     0.096605
      f0      :     0.007277  f :     0.047074
      f+1     :     0.004210
      f-1     :     0.003144
      f+2     :     0.006875
      f-2     :     0.006401
      f+3     :     0.009844
      f-3     :     0.009325
 31 C s       :     2.763537  s :     2.763537
      pz      :     1.021779  p :     3.009240
      px      :     0.990820
      py      :     0.996641
      dz2     :     0.043652  d :     0.437421
      dxz     :     0.106485
      dyz     :     0.075189
      dx2y2   :     0.101467
      dxy     :     0.110629
      f0      :     0.003677  f :     0.048071
      f+1     :     0.005396
      f-1     :     0.007078
      f+2     :     0.005005
      f-2     :     0.006846
      f+3     :     0.008874
      f-3     :     0.011194
 32 C s       :     2.775063  s :     2.775063
      pz      :     1.023087  p :     3.005170
      px      :     0.991756
      py      :     0.990326
      dz2     :     0.061766  d :     0.418467
      dxz     :     0.069614
      dyz     :     0.085745
      dx2y2   :     0.106569
      dxy     :     0.094772
      f0      :     0.005567  f :     0.045560
      f+1     :     0.004464
      f-1     :     0.003945
      f+2     :     0.007312
      f-2     :     0.005738
      f+3     :     0.007806
      f-3     :     0.010727
 33 C s       :     2.785620  s :     2.785620
      pz      :     1.016383  p :     3.001263
      px      :     0.995633
      py      :     0.989247
      dz2     :     0.053855  d :     0.405232
      dxz     :     0.081791
      dyz     :     0.076343
      dx2y2   :     0.098991
      dxy     :     0.094252
      f0      :     0.004790  f :     0.043778
      f+1     :     0.005527
      f-1     :     0.004525
      f+2     :     0.005795
      f-2     :     0.005008
      f+3     :     0.009158
      f-3     :     0.008977
 34 C s       :     2.780310  s :     2.780310
      pz      :     1.023777  p :     3.011274
      px      :     0.993731
      py      :     0.993765
      dz2     :     0.048008  d :     0.406712
      dxz     :     0.094973
      dyz     :     0.072464
      dx2y2   :     0.093127
      dxy     :     0.098140
      f0      :     0.003842  f :     0.043682
      f+1     :     0.005430
      f-1     :     0.005238
      f+2     :     0.004775
      f-2     :     0.006592
      f+3     :     0.010403
      f-3     :     0.007403
 35 H s       :     0.810279  s :     0.810279
      pz      :     0.033931  p :     0.061062
      px      :     0.013273
      py      :     0.013858
 36 H s       :     0.813965  s :     0.813965
      pz      :     0.021095  p :     0.064970
      px      :     0.013459
      py      :     0.030416
 37 H s       :     0.814168  s :     0.814168
      pz      :     0.024042  p :     0.061965
      px      :     0.021769
      py      :     0.016154
 38 H s       :     0.810314  s :     0.810314
      pz      :     0.028727  p :     0.068268
      px      :     0.023362
      py      :     0.016180
 39 H s       :     0.816287  s :     0.816287
      pz      :     0.035110  p :     0.068511
      px      :     0.016349
      py      :     0.017051
 40 H s       :     0.815827  s :     0.815827
      pz      :     0.020844  p :     0.060459
      px      :     0.013688
      py      :     0.025927
 41 H s       :     0.812322  s :     0.812322
      pz      :     0.032848  p :     0.065030
      px      :     0.017986
      py      :     0.014195
 42 H s       :     0.815928  s :     0.815928
      pz      :     0.022585  p :     0.059780
      px      :     0.015342
      py      :     0.021854
 43 H s       :     0.819696  s :     0.819696
      pz      :     0.025668  p :     0.065036
      px      :     0.019653
      py      :     0.019716
 44 H s       :     0.817243  s :     0.817243
      pz      :     0.031210  p :     0.065838
      px      :     0.020427
      py      :     0.014201
 45 C s       :     2.765370  s :     2.765370
      pz      :     0.991573  p :     3.001378
      px      :     0.995939
      py      :     1.013867
      dz2     :     0.076712  d :     0.430940
      dxz     :     0.105875
      dyz     :     0.094921
      dx2y2   :     0.082071
      dxy     :     0.071361
      f0      :     0.010352  f :     0.047639
      f+1     :     0.006644
      f-1     :     0.005279
      f+2     :     0.006986
      f-2     :     0.006573
      f+3     :     0.006170
      f-3     :     0.005633
 46 C s       :     2.748015  s :     2.748015
      pz      :     0.995537  p :     3.005793
      px      :     1.007550
      py      :     1.002706
      dz2     :     0.122450  d :     0.447080
      dxz     :     0.096900
      dyz     :     0.072100
      dx2y2   :     0.103974
      dxy     :     0.051656
      f0      :     0.007122  f :     0.051773
      f+1     :     0.010746
      f-1     :     0.009939
      f+2     :     0.006386
      f-2     :     0.007724
      f+3     :     0.002900
      f-3     :     0.006955
 47 C s       :     2.771622  s :     2.771622
      pz      :     0.989833  p :     2.992670
      px      :     1.002074
      py      :     1.000762
      dz2     :     0.075372  d :     0.433430
      dxz     :     0.099668
      dyz     :     0.098362
      dx2y2   :     0.067884
      dxy     :     0.092143
      f0      :     0.006444  f :     0.047328
      f+1     :     0.009749
      f-1     :     0.005337
      f+2     :     0.006005
      f-2     :     0.007091
      f+3     :     0.008874
      f-3     :     0.003827
 48 C s       :     2.781640  s :     2.781640
      pz      :     0.985188  p :     3.003938
      px      :     0.996358
      py      :     1.022393
      dz2     :     0.096817  d :     0.396954
      dxz     :     0.092492
      dyz     :     0.075672
      dx2y2   :     0.095892
      dxy     :     0.036081
      f0      :     0.006406  f :     0.042393
      f+1     :     0.007582
      f-1     :     0.008190
      f+2     :     0.005834
      f-2     :     0.006402
      f+3     :     0.003884
      f-3     :     0.004094
 49 C s       :     2.781973  s :     2.781973
      pz      :     0.991982  p :     3.000692
      px      :     1.006748
      py      :     1.001961
      dz2     :     0.080515  d :     0.414794
      dxz     :     0.094333
      dyz     :     0.088547
      dx2y2   :     0.080035
      dxy     :     0.071365
      f0      :     0.010122  f :     0.045897
      f+1     :     0.006514
      f-1     :     0.005636
      f+2     :     0.006047
      f-2     :     0.005517
      f+3     :     0.006740
      f-3     :     0.005321
 50 H s       :     0.805571  s :     0.805571
      pz      :     0.019354  p :     0.060946
      px      :     0.023392
      py      :     0.018200
 51 H s       :     0.813173  s :     0.813173
      pz      :     0.020876  p :     0.071884
      px      :     0.016426
      py      :     0.034582
 52 H s       :     0.805866  s :     0.805866
      pz      :     0.015515  p :     0.066293
      px      :     0.014709
      py      :     0.036069
 53 H s       :     0.814566  s :     0.814566
      pz      :     0.016522  p :     0.070666
      px      :     0.035051
      py      :     0.019093
 54 H s       :     0.815019  s :     0.815019
      pz      :     0.016252  p :     0.059275
      px      :     0.017707
      py      :     0.025316
 55 H s       :     0.816361  s :     0.816361
      pz      :     0.028110  p :     0.067072
      px      :     0.017074
      py      :     0.021888
 56 H s       :     0.818059  s :     0.818059
      pz      :     0.016064  p :     0.062624
      px      :     0.032491
      py      :     0.014069
 57 H s       :     0.816350  s :     0.816350
      pz      :     0.017635  p :     0.075165
      px      :     0.019064
      py      :     0.038466
 58 H s       :     0.813686  s :     0.813686
      pz      :     0.018560  p :     0.063135
      px      :     0.025672
      py      :     0.018904
 59 H s       :     0.807147  s :     0.807147
      pz      :     0.015672  p :     0.058381
      px      :     0.012749
      py      :     0.029960
 60 C s       :     2.749936  s :     2.749936
      pz      :     1.009029  p :     3.005596
      px      :     0.998974
      py      :     0.997593
      dz2     :     0.091546  d :     0.446174
      dxz     :     0.120316
      dyz     :     0.046304
      dx2y2   :     0.113660
      dxy     :     0.074348
      f0      :     0.005965  f :     0.051312
      f+1     :     0.008455
      f-1     :     0.006809
      f+2     :     0.006797
      f-2     :     0.009435
      f+3     :     0.005766
      f-3     :     0.008086
 61 C s       :     2.755976  s :     2.755976
      pz      :     1.006218  p :     2.990844
      px      :     0.995729
      py      :     0.988897
      dz2     :     0.093757  d :     0.463120
      dxz     :     0.103331
      dyz     :     0.091087
      dx2y2   :     0.050576
      dxy     :     0.124369
      f0      :     0.010400  f :     0.054749
      f+1     :     0.008872
      f-1     :     0.004305
      f+2     :     0.010717
      f-2     :     0.007503
      f+3     :     0.007733
      f-3     :     0.005221
 62 C s       :     2.753706  s :     2.753706
      pz      :     0.988755  p :     2.999360
      px      :     1.001377
      py      :     1.009228
      dz2     :     0.095175  d :     0.458577
      dxz     :     0.096342
      dyz     :     0.084054
      dx2y2   :     0.097857
      dxy     :     0.085149
      f0      :     0.004743  f :     0.051829
      f+1     :     0.009783
      f-1     :     0.007271
      f+2     :     0.008519
      f-2     :     0.006863
      f+3     :     0.008598
      f-3     :     0.006052
 63 C s       :     2.761771  s :     2.761771
      pz      :     0.996091  p :     2.996209
      px      :     0.982843
      py      :     1.017275
      dz2     :     0.087354  d :     0.433056
      dxz     :     0.119617
      dyz     :     0.076300
      dx2y2   :     0.087229
      dxy     :     0.062555
      f0      :     0.009579  f :     0.049052
      f+1     :     0.008031
      f-1     :     0.005386
      f+2     :     0.006125
      f-2     :     0.009076
      f+3     :     0.004894
      f-3     :     0.005960
 64 C s       :     2.767622  s :     2.767622
      pz      :     0.997937  p :     2.993307
      px      :     0.990719
      py      :     1.004652
      dz2     :     0.094791  d :     0.437503
      dxz     :     0.075265
      dyz     :     0.095447
      dx2y2   :     0.069444
      dxy     :     0.102556
      f0      :     0.007178  f :     0.049925
      f+1     :     0.008078
      f-1     :     0.007140
      f+2     :     0.009533
      f-2     :     0.005027
      f+3     :     0.007128
      f-3     :     0.005841
 65 H s       :     0.800934  s :     0.800934
      pz      :     0.030168  p :     0.069549
      px      :     0.021864
      py      :     0.017517
 66 H s       :     0.802458  s :     0.802458
      pz      :     0.015184  p :     0.064363
      px      :     0.013095
      py      :     0.036084
 67 H s       :     0.811884  s :     0.811884
      pz      :     0.018911  p :     0.058961
      px      :     0.017530
      py      :     0.022519
 68 H s       :     0.800990  s :     0.800990
      pz      :     0.014315  p :     0.062697
      px      :     0.020779
      py      :     0.027603
 69 H s       :     0.816617  s :     0.816617
      pz      :     0.029979  p :     0.062807
      px      :     0.013093
      py      :     0.019734
 70 H s       :     0.814694  s :     0.814694
      pz      :     0.016994  p :     0.069679
      px      :     0.018830
      py      :     0.033856
 71 H s       :     0.813194  s :     0.813194
      pz      :     0.020121  p :     0.056453
      px      :     0.022582
      py      :     0.013750
 72 H s       :     0.813274  s :     0.813274
      pz      :     0.018739  p :     0.072776
      px      :     0.017667
      py      :     0.036371
 73 H s       :     0.811538  s :     0.811538
      pz      :     0.012452  p :     0.059739
      px      :     0.025475
      py      :     0.021812
 74 H s       :     0.811624  s :     0.811624
      pz      :     0.025073  p :     0.058357
      px      :     0.011958
      py      :     0.021325
 75 C s       :     2.771906  s :     2.771906
      pz      :     0.995424  p :     2.994334
      px      :     0.995854
      py      :     1.003056
      dz2     :     0.084635  d :     0.445239
      dxz     :     0.081123
      dyz     :     0.117030
      dx2y2   :     0.084901
      dxy     :     0.077551
      f0      :     0.010756  f :     0.050931
      f+1     :     0.006255
      f-1     :     0.007415
      f+2     :     0.004473
      f-2     :     0.008413
      f+3     :     0.004607
      f-3     :     0.009012
 76 C s       :     2.762372  s :     2.762372
      pz      :     0.986448  p :     2.997548
      px      :     1.008606
      py      :     1.002494
      dz2     :     0.090832  d :     0.443758
      dxz     :     0.106117
      dyz     :     0.082154
      dx2y2   :     0.069006
      dxy     :     0.095650
      f0      :     0.008011  f :     0.048677
      f+1     :     0.006060
      f-1     :     0.008132
      f+2     :     0.008148
      f-2     :     0.005753
      f+3     :     0.006119
      f-3     :     0.006454
 77 C s       :     2.759800  s :     2.759800
      pz      :     0.994323  p :     2.998460
      px      :     1.006780
      py      :     0.997357
      dz2     :     0.106036  d :     0.440628
      dxz     :     0.078856
      dyz     :     0.090307
      dx2y2   :     0.115970
      dxy     :     0.049459
      f0      :     0.007670  f :     0.049227
      f+1     :     0.009737
      f-1     :     0.007393
      f+2     :     0.007035
      f-2     :     0.006937
      f+3     :     0.004553
      f-3     :     0.005902
 78 C s       :     2.770115  s :     2.770115
      pz      :     0.988194  p :     2.999380
      px      :     1.009634
      py      :     1.001553
      dz2     :     0.060415  d :     0.427880
      dxz     :     0.105432
      dyz     :     0.108261
      dx2y2   :     0.060919
      dxy     :     0.092851
      f0      :     0.006711  f :     0.047215
      f+1     :     0.005834
      f-1     :     0.008941
      f+2     :     0.005956
      f-2     :     0.007444
      f+3     :     0.004630
      f-3     :     0.007700
 79 C s       :     2.786800  s :     2.786800
      pz      :     1.003796  p :     2.984450
      px      :     0.990509
      py      :     0.990145
      dz2     :     0.111615  d :     0.426632
      dxz     :     0.083533
      dyz     :     0.095344
      dx2y2   :     0.065236
      dxy     :     0.070905
      f0      :     0.008000  f :     0.046178
      f+1     :     0.007356
      f-1     :     0.008856
      f+2     :     0.007520
      f-2     :     0.006912
      f+3     :     0.005281
      f-3     :     0.002253
 80 H s       :     0.805486  s :     0.805486
      pz      :     0.021216  p :     0.055289
      px      :     0.015536
      py      :     0.018537
 81 H s       :     0.808839  s :     0.808839
      pz      :     0.013666  p :     0.059518
      px      :     0.030861
      py      :     0.014990
 82 H s       :     0.809011  s :     0.809011
      pz      :     0.016245  p :     0.069395
      px      :     0.024272
      py      :     0.028879
 83 H s       :     0.812712  s :     0.812712
      pz      :     0.024787  p :     0.063329
      px      :     0.024318
      py      :     0.014225
 84 H s       :     0.812337  s :     0.812337
      pz      :     0.015968  p :     0.062663
      px      :     0.013306
      py      :     0.033389
 85 H s       :     0.813597  s :     0.813597
      pz      :     0.015523  p :     0.068711
      px      :     0.036300
      py      :     0.016887
 86 H s       :     0.810380  s :     0.810380
      pz      :     0.020971  p :     0.066723
      px      :     0.023329
      py      :     0.022424
 87 H s       :     0.811710  s :     0.811710
      pz      :     0.022433  p :     0.063022
      px      :     0.023732
      py      :     0.016858
 88 H s       :     0.813540  s :     0.813540
      pz      :     0.012485  p :     0.053524
      px      :     0.030001
      py      :     0.011038
 89 H s       :     0.811095  s :     0.811095
      pz      :     0.011473  p :     0.059016
      px      :     0.018394
      py      :     0.029149


                      *****************************
                      * 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      6.1838     6.0000    -0.1838     4.0002     3.6747     0.3255
  1 C      6.1323     6.0000    -0.1323     4.0249     3.7164     0.3085
  2 C      6.1415     6.0000    -0.1415     4.0143     3.6990     0.3153
  3 C      6.2169     6.0000    -0.2169     4.0201     3.6879     0.3323
  4 C      6.1803     6.0000    -0.1803     4.0087     3.6757     0.3330
  5 H      0.9235     1.0000     0.0765     0.9912     0.9401     0.0511
  6 H      0.9162     1.0000     0.0838     0.9835     0.9295     0.0540
  7 H      0.9058     1.0000     0.0942     0.9934     0.9451     0.0483
  8 H      0.9243     1.0000     0.0757     0.9877     0.9371     0.0507
  9 H      0.9081     1.0000     0.0919     0.9828     0.9308     0.0520
 10 H      0.9254     1.0000     0.0746     0.9916     0.9408     0.0508
 11 H      0.9155     1.0000     0.0845     0.9806     0.9259     0.0547
 12 H      0.9007     1.0000     0.0993     0.9818     0.9303     0.0515
 13 H      0.9204     1.0000     0.0796     0.9914     0.9365     0.0550
 14 H      0.9066     1.0000     0.0934     0.9814     0.9283     0.0531
 15 C      6.1810     6.0000    -0.1810     4.0250     3.7022     0.3228
 16 C      6.1428     6.0000    -0.1428     4.0267     3.7092     0.3175
 17 C      6.1443     6.0000    -0.1443     4.0135     3.7004     0.3131
 18 C      6.1881     6.0000    -0.1881     4.0219     3.7010     0.3210
 19 C      6.1844     6.0000    -0.1844     3.9597     3.6295     0.3303
 20 H      0.9156     1.0000     0.0844     0.9842     0.9325     0.0517
 21 H      0.9138     1.0000     0.0862     0.9951     0.9440     0.0511
 22 H      0.9181     1.0000     0.0819     0.9899     0.9383     0.0516
 23 H      0.9117     1.0000     0.0883     0.9866     0.9365     0.0501
 24 H      0.9152     1.0000     0.0848     0.9854     0.9361     0.0493
 25 H      0.9260     1.0000     0.0740     0.9925     0.9419     0.0505
 26 H      0.9203     1.0000     0.0797     0.9892     0.9373     0.0519
 27 H      0.9049     1.0000     0.0951     0.9799     0.9289     0.0510
 28 H      0.9085     1.0000     0.0915     0.9840     0.9319     0.0522
 29 H      0.9230     1.0000     0.0770     0.9970     0.9406     0.0565
 30 C      6.1393     6.0000    -0.1393     3.9692     3.6463     0.3229
 31 C      6.1843     6.0000    -0.1843     3.9925     3.6724     0.3201
 32 C      6.1843     6.0000    -0.1843     3.9960     3.6738     0.3222
 33 C      6.1649     6.0000    -0.1649     4.0083     3.6850     0.3232
 34 C      6.1926     6.0000    -0.1926     4.0013     3.6742     0.3271
 35 H      0.9122     1.0000     0.0878     0.9839     0.9307     0.0532
 36 H      0.9381     1.0000     0.0619     1.0004     0.9451     0.0553
 37 H      0.9094     1.0000     0.0906     0.9800     0.9271     0.0530
 38 H      0.9067     1.0000     0.0933     0.9801     0.9299     0.0503
 39 H      0.9112     1.0000     0.0888     0.9837     0.9329     0.0509
 40 H      0.9073     1.0000     0.0927     0.9807     0.9280     0.0527
 41 H      0.9100     1.0000     0.0900     0.9842     0.9324     0.0519
 42 H      0.9063     1.0000     0.0937     0.9831     0.9301     0.0530
 43 H      0.9221     1.0000     0.0779     0.9847     0.9303     0.0544
 44 H      0.9065     1.0000     0.0935     0.9803     0.9287     0.0516
 45 C      6.1367     6.0000    -0.1367     4.0047     3.6831     0.3215
 46 C      6.1277     6.0000    -0.1277     4.0091     3.7012     0.3079
 47 C      6.1867     6.0000    -0.1867     4.0156     3.6949     0.3207
 48 C      6.1708     6.0000    -0.1708     4.0181     3.6961     0.3221
 49 C      6.1617     6.0000    -0.1617     4.0000     3.6762     0.3237
 50 H      0.9660     1.0000     0.0340     1.0159     0.9596     0.0564
 51 H      0.9253     1.0000     0.0747     0.9899     0.9396     0.0503
 52 H      0.9289     1.0000     0.0711     0.9869     0.9355     0.0513
 53 H      0.9079     1.0000     0.0921     0.9833     0.9346     0.0487
 54 H      0.9226     1.0000     0.0774     0.9818     0.9275     0.0543
 55 H      0.9150     1.0000     0.0850     0.9867     0.9357     0.0511
 56 H      0.9087     1.0000     0.0913     0.9880     0.9357     0.0523
 57 H      0.9175     1.0000     0.0825     0.9846     0.9354     0.0492
 58 H      0.8961     1.0000     0.1039     0.9836     0.9325     0.0511
 59 H      0.9331     1.0000     0.0669     0.9901     0.9340     0.0561
 60 C      6.0663     6.0000    -0.0663     3.9816     3.6648     0.3168
 61 C      6.2270     6.0000    -0.2270     4.0089     3.6840     0.3249
 62 C      6.1621     6.0000    -0.1621     3.9564     3.6353     0.3210
 63 C      6.1625     6.0000    -0.1625     4.0292     3.7095     0.3198
 64 C      6.1904     6.0000    -0.1904     4.0245     3.7011     0.3235
 65 H      0.9208     1.0000     0.0792     0.9987     0.9491     0.0496
 66 H      0.9606     1.0000     0.0394     1.0173     0.9610     0.0563
 67 H      0.9241     1.0000     0.0759     0.9824     0.9281     0.0543
 68 H      0.9129     1.0000     0.0871     0.9756     0.9232     0.0524
 69 H      0.9092     1.0000     0.0908     0.9695     0.9167     0.0528
 70 H      0.9153     1.0000     0.0847     0.9822     0.9323     0.0499
 71 H      0.9110     1.0000     0.0890     0.9841     0.9296     0.0546
 72 H      0.9068     1.0000     0.0932     0.9832     0.9350     0.0483
 73 H      0.9000     1.0000     0.1000     0.9861     0.9328     0.0533
 74 H      0.9157     1.0000     0.0843     0.9861     0.9322     0.0540
 75 C      6.1493     6.0000    -0.1493     3.9970     3.6737     0.3233
 76 C      6.1249     6.0000    -0.1249     3.9565     3.6369     0.3196
 77 C      6.1517     6.0000    -0.1517     3.9980     3.6841     0.3139
 78 C      6.1616     6.0000    -0.1616     4.0238     3.7061     0.3177
 79 C      6.1812     6.0000    -0.1812     4.0494     3.7231     0.3263
 80 H      0.9415     1.0000     0.0585     1.0084     0.9520     0.0564
 81 H      0.9197     1.0000     0.0803     0.9824     0.9282     0.0542
 82 H      0.9919     1.0000     0.0081     1.0425     0.9851     0.0574
 83 H      0.9223     1.0000     0.0777     0.9834     0.9293     0.0541
 84 H      0.9119     1.0000     0.0881     0.9859     0.9338     0.0521
 85 H      0.9170     1.0000     0.0830     0.9867     0.9367     0.0500
 86 H      0.9148     1.0000     0.0852     0.9862     0.9352     0.0510
 87 H      0.9147     1.0000     0.0853     0.9879     0.9356     0.0523
 88 H      0.9095     1.0000     0.0905     0.9828     0.9268     0.0560
 89 H      0.9039     1.0000     0.0961     0.9813     0.9278     0.0535

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9045 B(  0-C ,  4-C ) :   0.9143 B(  0-C ,  5-H ) :   0.9552 
B(  0-C ,  6-H ) :   0.9412 B(  1-C ,  2-C ) :   0.9277 B(  1-C ,  7-H ) :   0.9510 
B(  1-C ,  8-H ) :   0.9616 B(  2-C ,  3-C ) :   0.9146 B(  2-C ,  9-H ) :   0.9421 
B(  2-C , 10-H ) :   0.9582 B(  3-C ,  4-C ) :   0.9022 B(  3-C , 11-H ) :   0.9520 
B(  3-C , 12-H ) :   0.9516 B(  4-C , 13-H ) :   0.9536 B(  4-C , 14-H ) :   0.9435 
B( 15-C , 16-C ) :   0.9244 B( 15-C , 19-C ) :   0.8868 B( 15-C , 20-H ) :   0.9546 
B( 15-C , 21-H ) :   0.9593 B( 16-C , 17-C ) :   0.9210 B( 16-C , 22-H ) :   0.9509 
B( 16-C , 23-H ) :   0.9514 B( 17-C , 18-C ) :   0.9121 B( 17-C , 24-H ) :   0.9540 
B( 17-C , 25-H ) :   0.9613 B( 18-C , 19-C ) :   0.9144 B( 18-C , 26-H ) :   0.9539 
B( 18-C , 27-H ) :   0.9459 B( 19-C , 28-H ) :   0.9495 B( 19-C , 29-H ) :   0.9474 
B( 30-C , 31-C ) :   0.9004 B( 30-C , 34-C ) :   0.9030 B( 30-C , 35-H ) :   0.9510 
B( 30-C , 36-H ) :   0.9466 B( 31-C , 32-C ) :   0.8969 B( 31-C , 37-H ) :   0.9553 
B( 31-C , 38-H ) :   0.9567 B( 32-C , 33-C ) :   0.9129 B( 32-C , 39-H ) :   0.9537 
B( 32-C , 40-H ) :   0.9493 B( 33-C , 34-C ) :   0.9045 B( 33-C , 41-H ) :   0.9518 
B( 33-C , 42-H ) :   0.9482 B( 34-C , 43-H ) :   0.9495 B( 34-C , 44-H ) :   0.9473 
B( 45-C , 46-C ) :   0.8928 B( 45-C , 49-C ) :   0.9077 B( 45-C , 50-H ) :   0.9639 
B( 45-C , 51-H ) :   0.9638 B( 46-C , 47-C ) :   0.9237 B( 46-C , 52-H ) :   0.9597 
B( 46-C , 53-H ) :   0.9529 B( 47-C , 48-C ) :   0.9065 B( 47-C , 54-H ) :   0.9509 
B( 47-C , 55-H ) :   0.9531 B( 48-C , 49-C ) :   0.9089 B( 48-C , 56-H ) :   0.9474 
B( 48-C , 57-H ) :   0.9603 B( 49-C , 58-H ) :   0.9377 B( 49-C , 59-H ) :   0.9518 
B( 60-C , 61-C ) :   0.9013 B( 60-C , 64-C ) :   0.9072 B( 60-C , 65-H ) :   0.9588 
B( 60-C , 66-H ) :   0.9526 B( 61-C , 62-C ) :   0.8951 B( 61-C , 67-H ) :   0.9457 
B( 61-C , 68-H ) :   0.9568 B( 62-C , 63-C ) :   0.9077 B( 62-C , 69-H ) :   0.9465 
B( 62-C , 70-H ) :   0.9580 B( 63-C , 64-C ) :   0.9177 B( 63-C , 71-H ) :   0.9522 
B( 63-C , 72-H ) :   0.9569 B( 64-C , 73-H ) :   0.9494 B( 64-C , 74-H ) :   0.9535 
B( 75-C , 76-C ) :   0.8974 B( 75-C , 79-C ) :   0.9215 B( 75-C , 80-H ) :   0.9414 
B( 75-C , 81-H ) :   0.9472 B( 76-C , 77-C ) :   0.8845 B( 76-C , 82-H ) :   0.9638 
B( 76-C , 83-H ) :   0.9549 B( 77-C , 78-C ) :   0.9146 B( 77-C , 84-H ) :   0.9520 
B( 77-C , 85-H ) :   0.9581 B( 78-C , 79-C ) :   0.9255 B( 78-C , 86-H ) :   0.9506 
B( 78-C , 87-H ) :   0.9499 B( 79-C , 88-H ) :   0.9420 B( 79-C , 89-H ) :   0.9480 



                *******************************************
                * 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 :   -0.237371
   1 C :   -0.186310
   2 C :   -0.191958
   3 C :   -0.257303
   4 C :   -0.231885
   5 H :    0.107240
   6 H :    0.106375
   7 H :    0.117933
   8 H :    0.101551
   9 H :    0.112763
  10 H :    0.100380
  11 H :    0.109703
  12 H :    0.122217
  13 H :    0.107482
  14 H :    0.116460
  15 C :   -0.232481
  16 C :   -0.193998
  17 C :   -0.201225
  18 C :   -0.237790
  19 C :   -0.239436
  20 H :    0.109712
  21 H :    0.116219
  22 H :    0.105864
  23 H :    0.111316
  24 H :    0.109696
  25 H :    0.103000
  26 H :    0.108248
  27 H :    0.118122
  28 H :    0.114458
  29 H :    0.108781
  30 C :   -0.194050
  31 C :   -0.235002
  32 C :   -0.236656
  33 C :   -0.211985
  34 C :   -0.243989
  35 H :    0.114333
  36 H :    0.091121
  37 H :    0.116480
  38 H :    0.117573
  39 H :    0.114936
  40 H :    0.115418
  41 H :    0.115277
  42 H :    0.115858
  43 H :    0.106001
  44 H :    0.118558
  45 C :   -0.210239
  46 C :   -0.186038
  47 C :   -0.232392
  48 C :   -0.220902
  49 C :   -0.212075
  50 H :    0.083109
  51 H :    0.102331
  52 H :    0.099977
  53 H :    0.115631
  54 H :    0.102986
  55 H :    0.110627
  56 H :    0.115354
  57 H :    0.108910
  58 H :    0.125512
  59 H :    0.095594
  60 C :   -0.145940
  61 C :   -0.259202
  62 C :   -0.223403
  63 C :   -0.208626
  64 C :   -0.232126
  65 H :    0.114745
  66 H :    0.066401
  67 H :    0.100859
  68 H :    0.115496
  69 H :    0.117356
  70 H :    0.109402
  71 H :    0.114277
  72 H :    0.115872
  73 H :    0.121243
  74 H :    0.107769
  75 C :   -0.206392
  76 C :   -0.181754
  77 C :   -0.204165
  78 C :   -0.214183
  79 C :   -0.221463
  80 H :    0.092121
  81 H :    0.103301
  82 H :    0.042067
  83 H :    0.103651
  84 H :    0.114042
  85 H :    0.108904
  86 H :    0.109153
  87 H :    0.110525
  88 H :    0.112820
  89 H :    0.117232
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.276915
   1 C :   -0.261424
   2 C :   -0.266101
   3 C :   -0.255316
   4 C :   -0.260065
   5 H :    0.129594
   6 H :    0.135945
   7 H :    0.123197
   8 H :    0.134852
   9 H :    0.135361
  10 H :    0.131253
  11 H :    0.132587
  12 H :    0.123598
  13 H :    0.139364
  14 H :    0.131792
  15 C :   -0.257395
  16 C :   -0.249744
  17 C :   -0.260642
  18 C :   -0.273347
  19 C :   -0.272211
  20 H :    0.126808
  21 H :    0.128637
  22 H :    0.133091
  23 H :    0.128862
  24 H :    0.123288
  25 H :    0.125421
  26 H :    0.135031
  27 H :    0.130879
  28 H :    0.134448
  29 H :    0.142248
  30 C :   -0.269590
  31 C :   -0.278429
  32 C :   -0.264315
  33 C :   -0.255649
  34 C :   -0.261933
  35 H :    0.139352
  36 H :    0.130057
  37 H :    0.134496
  38 H :    0.130967
  39 H :    0.124351
  40 H :    0.134276
  41 H :    0.132541
  42 H :    0.134926
  43 H :    0.124590
  44 H :    0.126338
  45 C :   -0.265538
  46 C :   -0.271947
  47 C :   -0.264426
  48 C :   -0.244133
  49 C :   -0.263135
  50 H :    0.143864
  51 H :    0.123776
  52 H :    0.137838
  53 H :    0.123393
  54 H :    0.136724
  55 H :    0.126282
  56 H :    0.129646
  57 H :    0.116645
  58 H :    0.132476
  59 H :    0.145671
  60 C :   -0.273122
  61 C :   -0.284193
  62 C :   -0.283711
  63 C :   -0.260006
  64 C :   -0.269016
  65 H :    0.138754
  66 H :    0.142497
  67 H :    0.139483
  68 H :    0.146210
  69 H :    0.130496
  70 H :    0.124841
  71 H :    0.142075
  72 H :    0.122210
  73 H :    0.138688
  74 H :    0.141084
  75 C :   -0.282536
  76 C :   -0.271989
  77 C :   -0.267681
  78 C :   -0.264267
  79 C :   -0.264854
  80 H :    0.150682
  81 H :    0.141905
  82 H :    0.130150
  83 H :    0.134720
  84 H :    0.135812
  85 H :    0.126591
  86 H :    0.131969
  87 H :    0.135682
  88 H :    0.145161
  89 H :    0.140148

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.777947  s :     2.777947
      pz      :     1.013903  p :     3.030891
      px      :     1.005205
      py      :     1.011783
      dz2     :     0.112778  d :     0.422225
      dxz     :     0.062801
      dyz     :     0.045644
      dx2y2   :     0.086444
      dxy     :     0.114557
      f0      :     0.005718  f :     0.045851
      f+1     :     0.005877
      f-1     :     0.004794
      f+2     :     0.007878
      f-2     :     0.006493
      f+3     :     0.007564
      f-3     :     0.007527
  1 C s       :     2.759091  s :     2.759091
      pz      :     1.009230  p :     3.028321
      px      :     0.997875
      py      :     1.021216
      dz2     :     0.092982  d :     0.425017
      dxz     :     0.108374
      dyz     :     0.070415
      dx2y2   :     0.063368
      dxy     :     0.089877
      f0      :     0.008045  f :     0.048995
      f+1     :     0.009065
      f-1     :     0.006226
      f+2     :     0.005665
      f-2     :     0.009124
      f+3     :     0.005676
      f-3     :     0.005195
  2 C s       :     2.772868  s :     2.772868
      pz      :     1.005545  p :     3.024040
      px      :     1.007532
      py      :     1.010963
      dz2     :     0.093615  d :     0.421568
      dxz     :     0.068151
      dyz     :     0.103569
      dx2y2   :     0.065014
      dxy     :     0.091219
      f0      :     0.007900  f :     0.047625
      f+1     :     0.008924
      f-1     :     0.006310
      f+2     :     0.006170
      f-2     :     0.005925
      f+3     :     0.005329
      f-3     :     0.007068
  3 C s       :     2.798582  s :     2.798582
      pz      :     0.990646  p :     3.024285
      px      :     1.006778
      py      :     1.026861
      dz2     :     0.079080  d :     0.391126
      dxz     :     0.104963
      dyz     :     0.055373
      dx2y2   :     0.093923
      dxy     :     0.057788
      f0      :     0.006090  f :     0.041322
      f+1     :     0.006085
      f-1     :     0.006278
      f+2     :     0.004878
      f-2     :     0.006821
      f+3     :     0.006096
      f-3     :     0.005074
  4 C s       :     2.803171  s :     2.803171
      pz      :     0.998881  p :     3.026993
      px      :     1.012548
      py      :     1.015565
      dz2     :     0.081202  d :     0.387822
      dxz     :     0.061351
      dyz     :     0.104246
      dx2y2   :     0.094204
      dxy     :     0.046819
      f0      :     0.007038  f :     0.042079
      f+1     :     0.006781
      f-1     :     0.006426
      f+2     :     0.005508
      f-2     :     0.005696
      f+3     :     0.005483
      f-3     :     0.005147
  5 H s       :     0.800897  s :     0.800897
      pz      :     0.037554  p :     0.069509
      px      :     0.015688
      py      :     0.016267
  6 H s       :     0.801961  s :     0.801961
      pz      :     0.014035  p :     0.062093
      px      :     0.020536
      py      :     0.027522
  7 H s       :     0.803519  s :     0.803519
      pz      :     0.017398  p :     0.073284
      px      :     0.020139
      py      :     0.035746
  8 H s       :     0.796000  s :     0.796000
      pz      :     0.022193  p :     0.069147
      px      :     0.023787
      py      :     0.023168
  9 H s       :     0.803106  s :     0.803106
      pz      :     0.026842  p :     0.061533
      px      :     0.013143
      py      :     0.021548
 10 H s       :     0.797604  s :     0.797604
      pz      :     0.016570  p :     0.071142
      px      :     0.030851
      py      :     0.023722
 11 H s       :     0.805775  s :     0.805775
      pz      :     0.025386  p :     0.061638
      px      :     0.021555
      py      :     0.014697
 12 H s       :     0.808183  s :     0.808183
      pz      :     0.016062  p :     0.068218
      px      :     0.015205
      py      :     0.036951
 13 H s       :     0.797071  s :     0.797071
      pz      :     0.015972  p :     0.063564
      px      :     0.034805
      py      :     0.012787
 14 H s       :     0.806765  s :     0.806765
      pz      :     0.022561  p :     0.061443
      px      :     0.013222
      py      :     0.025660
 15 C s       :     2.778652  s :     2.778652
      pz      :     0.994137  p :     3.035967
      px      :     1.028717
      py      :     1.013113
      dz2     :     0.060620  d :     0.398787
      dxz     :     0.096123
      dyz     :     0.106951
      dx2y2   :     0.057632
      dxy     :     0.077460
      f0      :     0.007601  f :     0.043988
      f+1     :     0.005657
      f-1     :     0.007289
      f+2     :     0.005567
      f-2     :     0.007073
      f+3     :     0.004527
      f-3     :     0.006275
 16 C s       :     2.778827  s :     2.778827
      pz      :     0.999745  p :     3.021777
      px      :     1.013095
      py      :     1.008937
      dz2     :     0.096758  d :     0.403473
      dxz     :     0.084843
      dyz     :     0.074396
      dx2y2   :     0.081917
      dxy     :     0.065560
      f0      :     0.007514  f :     0.045667
      f+1     :     0.006607
      f-1     :     0.010745
      f+2     :     0.005877
      f-2     :     0.004843
      f+3     :     0.006536
      f-3     :     0.003545
 17 C s       :     2.762770  s :     2.762770
      pz      :     0.995339  p :     3.023733
      px      :     1.009839
      py      :     1.018554
      dz2     :     0.093450  d :     0.427025
      dxz     :     0.081162
      dyz     :     0.101035
      dx2y2   :     0.073613
      dxy     :     0.077764
      f0      :     0.007841  f :     0.047115
      f+1     :     0.010157
      f-1     :     0.005905
      f+2     :     0.007210
      f-2     :     0.005194
      f+3     :     0.004325
      f-3     :     0.006482
 18 C s       :     2.774104  s :     2.774104
      pz      :     1.000701  p :     3.032888
      px      :     1.014448
      py      :     1.017739
      dz2     :     0.070792  d :     0.418575
      dxz     :     0.090730
      dyz     :     0.106756
      dx2y2   :     0.063856
      dxy     :     0.086440
      f0      :     0.009469  f :     0.047780
      f+1     :     0.006465
      f-1     :     0.006423
      f+2     :     0.006300
      f-2     :     0.007298
      f+3     :     0.006704
      f-3     :     0.005121
 19 C s       :     2.789260  s :     2.789260
      pz      :     1.002656  p :     3.026173
      px      :     1.011019
      py      :     1.012499
      dz2     :     0.119177  d :     0.411397
      dxz     :     0.074042
      dyz     :     0.086029
      dx2y2   :     0.091835
      dxy     :     0.040313
      f0      :     0.007600  f :     0.045381
      f+1     :     0.008306
      f-1     :     0.008277
      f+2     :     0.005730
      f-2     :     0.008344
      f+3     :     0.004980
      f-3     :     0.002145
 20 H s       :     0.803823  s :     0.803823
      pz      :     0.022789  p :     0.069369
      px      :     0.026161
      py      :     0.020420
 21 H s       :     0.802236  s :     0.802236
      pz      :     0.024003  p :     0.069127
      px      :     0.020146
      py      :     0.024977
 22 H s       :     0.800885  s :     0.800885
      pz      :     0.018500  p :     0.066023
      px      :     0.033638
      py      :     0.013885
 23 H s       :     0.803179  s :     0.803179
      pz      :     0.015572  p :     0.067959
      px      :     0.019070
      py      :     0.033317
 24 H s       :     0.804161  s :     0.804161
      pz      :     0.017584  p :     0.072551
      px      :     0.032932
      py      :     0.022035
 25 H s       :     0.802268  s :     0.802268
      pz      :     0.022679  p :     0.072311
      px      :     0.016889
      py      :     0.032743
 26 H s       :     0.798298  s :     0.798298
      pz      :     0.023635  p :     0.066670
      px      :     0.018148
      py      :     0.024887
 27 H s       :     0.804517  s :     0.804517
      pz      :     0.017974  p :     0.064604
      px      :     0.025359
      py      :     0.021271
 28 H s       :     0.801884  s :     0.801884
      pz      :     0.013475  p :     0.063668
      px      :     0.016059
      py      :     0.034134
 29 H s       :     0.798072  s :     0.798072
      pz      :     0.012656  p :     0.059679
      px      :     0.034938
      py      :     0.012085
 30 C s       :     2.779838  s :     2.779838
      pz      :     1.026467  p :     3.029404
      px      :     0.998576
      py      :     1.004362
      dz2     :     0.069206  d :     0.413541
      dxz     :     0.067188
      dyz     :     0.075941
      dx2y2   :     0.107315
      dxy     :     0.093891
      f0      :     0.007119  f :     0.046806
      f+1     :     0.004219
      f-1     :     0.003059
      f+2     :     0.006749
      f-2     :     0.006484
      f+3     :     0.009923
      f-3     :     0.009255
 31 C s       :     2.769168  s :     2.769168
      pz      :     1.037003  p :     3.033701
      px      :     0.998262
      py      :     0.998436
      dz2     :     0.041893  d :     0.427785
      dxz     :     0.102107
      dyz     :     0.074957
      dx2y2   :     0.101510
      dxy     :     0.107318
      f0      :     0.003711  f :     0.047776
      f+1     :     0.005191
      f-1     :     0.007059
      f+2     :     0.004941
      f-2     :     0.006805
      f+3     :     0.008813
      f-3     :     0.011256
 32 C s       :     2.780913  s :     2.780913
      pz      :     1.037986  p :     3.029600
      px      :     0.994817
      py      :     0.996798
      dz2     :     0.058124  d :     0.408498
      dxz     :     0.070028
      dyz     :     0.082956
      dx2y2   :     0.103714
      dxy     :     0.093676
      f0      :     0.005482  f :     0.045303
      f+1     :     0.004413
      f-1     :     0.003856
      f+2     :     0.007315
      f-2     :     0.005694
      f+3     :     0.007664
      f-3     :     0.010880
 33 C s       :     2.791634  s :     2.791634
      pz      :     1.030717  p :     3.025548
      px      :     1.000361
      py      :     0.994470
      dz2     :     0.050664  d :     0.394949
      dxz     :     0.080363
      dyz     :     0.074244
      dx2y2   :     0.095721
      dxy     :     0.093957
      f0      :     0.004771  f :     0.043518
      f+1     :     0.005352
      f-1     :     0.004484
      f+2     :     0.005838
      f-2     :     0.004911
      f+3     :     0.009143
      f-3     :     0.009019
 34 C s       :     2.786755  s :     2.786755
      pz      :     1.038131  p :     3.035148
      px      :     0.999438
      py      :     0.997579
      dz2     :     0.045226  d :     0.396630
      dxz     :     0.091820
      dyz     :     0.071629
      dx2y2   :     0.090969
      dxy     :     0.096986
      f0      :     0.003858  f :     0.043399
      f+1     :     0.005204
      f-1     :     0.005195
      f+2     :     0.004787
      f-2     :     0.006521
      f+3     :     0.010554
      f-3     :     0.007280
 35 H s       :     0.798272  s :     0.798272
      pz      :     0.033978  p :     0.062375
      px      :     0.013894
      py      :     0.014503
 36 H s       :     0.803817  s :     0.803817
      pz      :     0.021488  p :     0.066126
      px      :     0.014153
      py      :     0.030486
 37 H s       :     0.802206  s :     0.802206
      pz      :     0.024498  p :     0.063298
      px      :     0.022147
      py      :     0.016653
 38 H s       :     0.799366  s :     0.799366
      pz      :     0.029060  p :     0.069666
      px      :     0.023794
      py      :     0.016812
 39 H s       :     0.805830  s :     0.805830
      pz      :     0.035184  p :     0.069819
      px      :     0.016986
      py      :     0.017649
 40 H s       :     0.804064  s :     0.804064
      pz      :     0.021256  p :     0.061660
      px      :     0.014290
      py      :     0.026114
 41 H s       :     0.801246  s :     0.801246
      pz      :     0.032862  p :     0.066213
      px      :     0.018533
      py      :     0.014818
 42 H s       :     0.804167  s :     0.804167
      pz      :     0.022881  p :     0.060907
      px      :     0.015870
      py      :     0.022156
 43 H s       :     0.809089  s :     0.809089
      pz      :     0.026013  p :     0.066320
      px      :     0.020147
      py      :     0.020161
 44 H s       :     0.806548  s :     0.806548
      pz      :     0.031346  p :     0.067114
      px      :     0.020921
      py      :     0.014847
 45 C s       :     2.771551  s :     2.771551
      pz      :     0.996880  p :     3.025334
      px      :     1.002429
      py      :     1.026025
      dz2     :     0.074622  d :     0.421301
      dxz     :     0.104713
      dyz     :     0.093132
      dx2y2   :     0.080070
      dxy     :     0.068764
      f0      :     0.010343  f :     0.047353
      f+1     :     0.006575
      f-1     :     0.005347
      f+2     :     0.006870
      f-2     :     0.006527
      f+3     :     0.006232
      f-3     :     0.005458
 46 C s       :     2.753175  s :     2.753175
      pz      :     0.998135  p :     3.029817
      px      :     1.015665
      py      :     1.016017
      dz2     :     0.119413  d :     0.437424
      dxz     :     0.095245
      dyz     :     0.072755
      dx2y2   :     0.099782
      dxy     :     0.050229
      f0      :     0.007131  f :     0.051531
      f+1     :     0.010764
      f-1     :     0.009826
      f+2     :     0.006451
      f-2     :     0.007738
      f+3     :     0.002957
      f-3     :     0.006663
 47 C s       :     2.777107  s :     2.777107
      pz      :     0.997185  p :     3.016448
      px      :     1.006765
      py      :     1.012498
      dz2     :     0.075354  d :     0.423811
      dxz     :     0.096516
      dyz     :     0.094734
      dx2y2   :     0.068419
      dxy     :     0.088788
      f0      :     0.006346  f :     0.047060
      f+1     :     0.009779
      f-1     :     0.005348
      f+2     :     0.006039
      f-2     :     0.006904
      f+3     :     0.008798
      f-3     :     0.003845
 48 C s       :     2.787707  s :     2.787707
      pz      :     0.987111  p :     3.027456
      px      :     1.007125
      py      :     1.033219
      dz2     :     0.093846  d :     0.386837
      dxz     :     0.091054
      dyz     :     0.075343
      dx2y2   :     0.092192
      dxy     :     0.034402
      f0      :     0.006324  f :     0.042133
      f+1     :     0.007669
      f-1     :     0.008147
      f+2     :     0.005810
      f-2     :     0.006362
      f+3     :     0.003850
      f-3     :     0.003972
 49 C s       :     2.788068  s :     2.788068
      pz      :     0.998349  p :     3.025150
      px      :     1.012382
      py      :     1.014419
      dz2     :     0.077774  d :     0.404272
      dxz     :     0.093464
      dyz     :     0.086349
      dx2y2   :     0.078319
      dxy     :     0.068366
      f0      :     0.010081  f :     0.045645
      f+1     :     0.006522
      f-1     :     0.005657
      f+2     :     0.005930
      f-2     :     0.005486
      f+3     :     0.006813
      f-3     :     0.005157
 50 H s       :     0.793907  s :     0.793907
      pz      :     0.019811  p :     0.062228
      px      :     0.023711
      py      :     0.018707
 51 H s       :     0.802824  s :     0.802824
      pz      :     0.021503  p :     0.073400
      px      :     0.017175
      py      :     0.034722
 52 H s       :     0.794387  s :     0.794387
      pz      :     0.016218  p :     0.067775
      px      :     0.015413
      py      :     0.036144
 53 H s       :     0.804508  s :     0.804508
      pz      :     0.017225  p :     0.072099
      px      :     0.035148
      py      :     0.019726
 54 H s       :     0.802755  s :     0.802755
      pz      :     0.016737  p :     0.060521
      px      :     0.018157
      py      :     0.025627
 55 H s       :     0.805332  s :     0.805332
      pz      :     0.028405  p :     0.068386
      px      :     0.017656
      py      :     0.022325
 56 H s       :     0.806526  s :     0.806526
      pz      :     0.016542  p :     0.063828
      px      :     0.032642
      py      :     0.014643
 57 H s       :     0.806880  s :     0.806880
      pz      :     0.018300  p :     0.076475
      px      :     0.019718
      py      :     0.038457
 58 H s       :     0.803339  s :     0.803339
      pz      :     0.019006  p :     0.064185
      px      :     0.025858
      py      :     0.019320
 59 H s       :     0.794797  s :     0.794797
      pz      :     0.016247  p :     0.059532
      px      :     0.013283
      py      :     0.030002
 60 C s       :     2.756231  s :     2.756231
      pz      :     1.017862  p :     3.029046
      px      :     1.002410
      py      :     1.008773
      dz2     :     0.090009  d :     0.436848
      dxz     :     0.117417
      dyz     :     0.045304
      dx2y2   :     0.109854
      dxy     :     0.074265
      f0      :     0.006071  f :     0.050997
      f+1     :     0.008246
      f-1     :     0.006696
      f+2     :     0.006853
      f-2     :     0.009368
      f+3     :     0.005860
      f-3     :     0.007903
 61 C s       :     2.762050  s :     2.762050
      pz      :     1.011028  p :     3.013809
      px      :     1.002969
      py      :     0.999812
      dz2     :     0.094715  d :     0.453859
      dxz     :     0.100078
      dyz     :     0.088337
      dx2y2   :     0.051256
      dxy     :     0.119472
      f0      :     0.010325  f :     0.054475
      f+1     :     0.008888
      f-1     :     0.004345
      f+2     :     0.010799
      f-2     :     0.007274
      f+3     :     0.007631
      f-3     :     0.005214
 62 C s       :     2.759717  s :     2.759717
      pz      :     0.997672  p :     3.022554
      px      :     1.003710
      py      :     1.021172
      dz2     :     0.094094  d :     0.449945
      dxz     :     0.094721
      dyz     :     0.081128
      dx2y2   :     0.095506
      dxy     :     0.084497
      f0      :     0.004681  f :     0.051495
      f+1     :     0.009962
      f-1     :     0.007048
      f+2     :     0.008424
      f-2     :     0.006829
      f+3     :     0.008497
      f-3     :     0.006055
 63 C s       :     2.767613  s :     2.767613
      pz      :     1.001098  p :     3.019999
      px      :     0.990641
      py      :     1.028260
      dz2     :     0.087473  d :     0.423586
      dxz     :     0.115824
      dyz     :     0.073840
      dx2y2   :     0.084035
      dxy     :     0.062413
      f0      :     0.009553  f :     0.048808
      f+1     :     0.008141
      f-1     :     0.005294
      f+2     :     0.005982
      f-2     :     0.009046
      f+3     :     0.004866
      f-3     :     0.005925
 64 C s       :     2.773647  s :     2.773647
      pz      :     1.006368  p :     3.017781
      px      :     0.995456
      py      :     1.015957
      dz2     :     0.092184  d :     0.427864
      dxz     :     0.076533
      dyz     :     0.091003
      dx2y2   :     0.069079
      dxy     :     0.099066
      f0      :     0.007311  f :     0.049724
      f+1     :     0.008033
      f-1     :     0.006893
      f+2     :     0.009487
      f-2     :     0.005125
      f+3     :     0.007155
      f-3     :     0.005720
 65 H s       :     0.790243  s :     0.790243
      pz      :     0.030562  p :     0.071003
      px      :     0.022308
      py      :     0.018133
 66 H s       :     0.791739  s :     0.791739
      pz      :     0.015824  p :     0.065765
      px      :     0.013809
      py      :     0.036132
 67 H s       :     0.800198  s :     0.800198
      pz      :     0.019320  p :     0.060319
      px      :     0.018161
      py      :     0.022838
 68 H s       :     0.789763  s :     0.789763
      pz      :     0.015002  p :     0.064027
      px      :     0.021348
      py      :     0.027676
 69 H s       :     0.805109  s :     0.805109
      pz      :     0.030263  p :     0.064395
      px      :     0.013836
      py      :     0.020296
 70 H s       :     0.803806  s :     0.803806
      pz      :     0.017765  p :     0.071354
      px      :     0.019482
      py      :     0.034107
 71 H s       :     0.800147  s :     0.800147
      pz      :     0.020492  p :     0.057778
      px      :     0.022981
      py      :     0.014306
 72 H s       :     0.803576  s :     0.803576
      pz      :     0.019351  p :     0.074215
      px      :     0.018401
      py      :     0.036463
 73 H s       :     0.800401  s :     0.800401
      pz      :     0.013056  p :     0.060911
      px      :     0.025584
      py      :     0.022271
 74 H s       :     0.799291  s :     0.799291
      pz      :     0.025397  p :     0.059625
      px      :     0.012566
      py      :     0.021662
 75 C s       :     2.778130  s :     2.778130
      pz      :     1.002702  p :     3.018771
      px      :     1.008099
      py      :     1.007971
      dz2     :     0.082539  d :     0.434939
      dxz     :     0.080116
      dyz     :     0.113941
      dx2y2   :     0.083492
      dxy     :     0.074851
      f0      :     0.010790  f :     0.050695
      f+1     :     0.006325
      f-1     :     0.007238
      f+2     :     0.004465
      f-2     :     0.008352
      f+3     :     0.004520
      f-3     :     0.009006
 76 C s       :     2.768537  s :     2.768537
      pz      :     0.991448  p :     3.020319
      px      :     1.019332
      py      :     1.009539
      dz2     :     0.089016  d :     0.434778
      dxz     :     0.101655
      dyz     :     0.083613
      dx2y2   :     0.068717
      dxy     :     0.091778
      f0      :     0.008024  f :     0.048355
      f+1     :     0.005896
      f-1     :     0.008173
      f+2     :     0.008011
      f-2     :     0.005782
      f+3     :     0.005924
      f-3     :     0.006545
 77 C s       :     2.765289  s :     2.765289
      pz      :     0.998749  p :     3.022339
      px      :     1.016458
      py      :     1.007132
      dz2     :     0.104288  d :     0.431076
      dxz     :     0.077619
      dyz     :     0.089057
      dx2y2   :     0.112349
      dxy     :     0.047763
      f0      :     0.007654  f :     0.048977
      f+1     :     0.009640
      f-1     :     0.007479
      f+2     :     0.007014
      f-2     :     0.006915
      f+3     :     0.004457
      f-3     :     0.005817
 78 C s       :     2.775818  s :     2.775818
      pz      :     0.995436  p :     3.023264
      px      :     1.019695
      py      :     1.008134
      dz2     :     0.061251  d :     0.418218
      dxz     :     0.101392
      dyz     :     0.104462
      dx2y2   :     0.062538
      dxy     :     0.088575
      f0      :     0.006641  f :     0.046967
      f+1     :     0.005882
      f-1     :     0.009006
      f+2     :     0.006044
      f-2     :     0.007115
      f+3     :     0.004612
      f-3     :     0.007667
 79 C s       :     2.792929  s :     2.792929
      pz      :     1.004454  p :     3.009480
      px      :     1.005235
      py      :     0.999791
      dz2     :     0.109147  d :     0.416513
      dxz     :     0.083429
      dyz     :     0.093300
      dx2y2   :     0.062768
      dxy     :     0.067870
      f0      :     0.008012  f :     0.045931
      f+1     :     0.007372
      f-1     :     0.008735
      f+2     :     0.007548
      f-2     :     0.006906
      f+3     :     0.005088
      f-3     :     0.002270
 80 H s       :     0.793030  s :     0.793030
      pz      :     0.021473  p :     0.056289
      px      :     0.015887
      py      :     0.018928
 81 H s       :     0.797360  s :     0.797360
      pz      :     0.014350  p :     0.060735
      px      :     0.030924
      py      :     0.015461
 82 H s       :     0.799126  s :     0.799126
      pz      :     0.016847  p :     0.070723
      px      :     0.024683
      py      :     0.029193
 83 H s       :     0.800383  s :     0.800383
      pz      :     0.025213  p :     0.064896
      px      :     0.024759
      py      :     0.014924
 84 H s       :     0.800142  s :     0.800142
      pz      :     0.016593  p :     0.064045
      px      :     0.013931
      py      :     0.033521
 85 H s       :     0.803335  s :     0.803335
      pz      :     0.016233  p :     0.070075
      px      :     0.036325
      py      :     0.017517
 86 H s       :     0.800077  s :     0.800077
      pz      :     0.021411  p :     0.067954
      px      :     0.023792
      py      :     0.022751
 87 H s       :     0.799989  s :     0.799989
      pz      :     0.022912  p :     0.064329
      px      :     0.023966
      py      :     0.017451
 88 H s       :     0.800259  s :     0.800259
      pz      :     0.012964  p :     0.054580
      px      :     0.030019
      py      :     0.011597
 89 H s       :     0.799789  s :     0.799789
      pz      :     0.012058  p :     0.060063
      px      :     0.018771
      py      :     0.029234


                      *****************************
                      * 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      6.2374     6.0000    -0.2374     3.9960     3.6749     0.3211
  1 C      6.1863     6.0000    -0.1863     4.0044     3.6997     0.3046
  2 C      6.1920     6.0000    -0.1920     4.0033     3.6920     0.3113
  3 C      6.2573     6.0000    -0.2573     4.0044     3.6764     0.3280
  4 C      6.2319     6.0000    -0.2319     4.0017     3.6732     0.3285
  5 H      0.8928     1.0000     0.1072     0.9808     0.9310     0.0498
  6 H      0.8936     1.0000     0.1064     0.9784     0.9257     0.0528
  7 H      0.8821     1.0000     0.1179     0.9841     0.9369     0.0472
  8 H      0.8984     1.0000     0.1016     0.9784     0.9287     0.0496
  9 H      0.8872     1.0000     0.1128     0.9763     0.9253     0.0511
 10 H      0.8996     1.0000     0.1004     0.9816     0.9318     0.0497
 11 H      0.8903     1.0000     0.1097     0.9718     0.9182     0.0536
 12 H      0.8778     1.0000     0.1222     0.9728     0.9223     0.0505
 13 H      0.8925     1.0000     0.1075     0.9822     0.9286     0.0536
 14 H      0.8835     1.0000     0.1165     0.9733     0.9212     0.0521
 15 C      6.2325     6.0000    -0.2325     4.0133     3.6945     0.3188
 16 C      6.1940     6.0000    -0.1940     4.0067     3.6931     0.3136
 17 C      6.2012     6.0000    -0.2012     3.9926     3.6831     0.3095
 18 C      6.2378     6.0000    -0.2378     4.0049     3.6882     0.3167
 19 C      6.2394     6.0000    -0.2394     3.9655     3.6399     0.3257
 20 H      0.8903     1.0000     0.1097     0.9760     0.9255     0.0505
 21 H      0.8838     1.0000     0.1162     0.9841     0.9343     0.0498
 22 H      0.8941     1.0000     0.1059     0.9814     0.9308     0.0506
 23 H      0.8887     1.0000     0.1113     0.9793     0.9302     0.0491
 24 H      0.8903     1.0000     0.1097     0.9781     0.9298     0.0483
 25 H      0.8970     1.0000     0.1030     0.9813     0.9320     0.0494
 26 H      0.8918     1.0000     0.1082     0.9792     0.9285     0.0507
 27 H      0.8819     1.0000     0.1181     0.9730     0.9230     0.0500
 28 H      0.8855     1.0000     0.1145     0.9768     0.9257     0.0510
 29 H      0.8912     1.0000     0.1088     0.9849     0.9299     0.0549
 30 C      6.1941     6.0000    -0.1941     3.9538     3.6353     0.3185
 31 C      6.2350     6.0000    -0.2350     3.9742     3.6584     0.3158
 32 C      6.2367     6.0000    -0.2367     3.9824     3.6643     0.3182
 33 C      6.2120     6.0000    -0.2120     3.9880     3.6689     0.3191
 34 C      6.2440     6.0000    -0.2440     3.9895     3.6667     0.3228
 35 H      0.8857     1.0000     0.1143     0.9750     0.9230     0.0520
 36 H      0.9089     1.0000     0.0911     0.9943     0.9404     0.0539
 37 H      0.8835     1.0000     0.1165     0.9730     0.9212     0.0518
 38 H      0.8824     1.0000     0.1176     0.9728     0.9236     0.0492
 39 H      0.8851     1.0000     0.1149     0.9752     0.9255     0.0497
 40 H      0.8846     1.0000     0.1154     0.9731     0.9214     0.0517
 41 H      0.8847     1.0000     0.1153     0.9769     0.9262     0.0507
 42 H      0.8841     1.0000     0.1159     0.9758     0.9238     0.0520
 43 H      0.8940     1.0000     0.1060     0.9798     0.9267     0.0530
 44 H      0.8814     1.0000     0.1186     0.9734     0.9230     0.0504
 45 C      6.2102     6.0000    -0.2102     3.9899     3.6721     0.3177
 46 C      6.1860     6.0000    -0.1860     3.9873     3.6831     0.3041
 47 C      6.2324     6.0000    -0.2324     3.9925     3.6759     0.3166
 48 C      6.2209     6.0000    -0.2209     3.9935     3.6753     0.3182
 49 C      6.2121     6.0000    -0.2121     3.9917     3.6724     0.3193
 50 H      0.9169     1.0000     0.0831     1.0023     0.9479     0.0544
 51 H      0.8977     1.0000     0.1023     0.9798     0.9307     0.0491
 52 H      0.9000     1.0000     0.1000     0.9777     0.9274     0.0502
 53 H      0.8844     1.0000     0.1156     0.9784     0.9307     0.0477
 54 H      0.8970     1.0000     0.1030     0.9737     0.9204     0.0532
 55 H      0.8894     1.0000     0.1106     0.9785     0.9285     0.0500
 56 H      0.8846     1.0000     0.1154     0.9793     0.9280     0.0513
 57 H      0.8911     1.0000     0.1089     0.9769     0.9288     0.0481
 58 H      0.8745     1.0000     0.1255     0.9782     0.9281     0.0501
 59 H      0.9044     1.0000     0.0956     0.9828     0.9280     0.0548
 60 C      6.1459     6.0000    -0.1459     3.9798     3.6671     0.3128
 61 C      6.2592     6.0000    -0.2592     3.9700     3.6502     0.3197
 62 C      6.2234     6.0000    -0.2234     3.9375     3.6207     0.3168
 63 C      6.2086     6.0000    -0.2086     3.9985     3.6830     0.3155
 64 C      6.2321     6.0000    -0.2321     4.0149     3.6963     0.3187
 65 H      0.8853     1.0000     0.1147     0.9855     0.9375     0.0480
 66 H      0.9336     1.0000     0.0664     1.0127     0.9579     0.0548
 67 H      0.8991     1.0000     0.1009     0.9791     0.9260     0.0530
 68 H      0.8845     1.0000     0.1155     0.9675     0.9164     0.0511
 69 H      0.8826     1.0000     0.1174     0.9649     0.9135     0.0514
 70 H      0.8906     1.0000     0.1094     0.9760     0.9273     0.0486
 71 H      0.8857     1.0000     0.1143     0.9759     0.9225     0.0534
 72 H      0.8841     1.0000     0.1159     0.9776     0.9304     0.0472
 73 H      0.8788     1.0000     0.1212     0.9790     0.9269     0.0522
 74 H      0.8922     1.0000     0.1078     0.9786     0.9257     0.0529
 75 C      6.2064     6.0000    -0.2064     3.9974     3.6788     0.3187
 76 C      6.1818     6.0000    -0.1818     3.9425     3.6274     0.3151
 77 C      6.2042     6.0000    -0.2042     3.9802     3.6703     0.3098
 78 C      6.2142     6.0000    -0.2142     4.0101     3.6964     0.3137
 79 C      6.2215     6.0000    -0.2215     4.0322     3.7106     0.3216
 80 H      0.9079     1.0000     0.0921     0.9967     0.9418     0.0549
 81 H      0.8967     1.0000     0.1033     0.9764     0.9234     0.0530
 82 H      0.9579     1.0000     0.0421     1.0334     0.9775     0.0559
 83 H      0.8963     1.0000     0.1037     0.9752     0.9224     0.0528
 84 H      0.8860     1.0000     0.1140     0.9769     0.9259     0.0510
 85 H      0.8911     1.0000     0.1089     0.9780     0.9290     0.0490
 86 H      0.8908     1.0000     0.1092     0.9784     0.9284     0.0500
 87 H      0.8895     1.0000     0.1105     0.9790     0.9278     0.0512
 88 H      0.8872     1.0000     0.1128     0.9751     0.9201     0.0550
 89 H      0.8828     1.0000     0.1172     0.9747     0.9221     0.0525

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9136 B(  0-C ,  4-C ) :   0.9294 B(  0-C ,  5-H ) :   0.9434 
B(  0-C ,  6-H ) :   0.9263 B(  1-C ,  2-C ) :   0.9337 B(  1-C ,  7-H ) :   0.9398 
B(  1-C ,  8-H ) :   0.9464 B(  2-C ,  3-C ) :   0.9282 B(  2-C ,  9-H ) :   0.9299 
B(  2-C , 10-H ) :   0.9442 B(  3-C ,  4-C ) :   0.9092 B(  3-C , 11-H ) :   0.9373 
B(  3-C , 12-H ) :   0.9364 B(  4-C , 13-H ) :   0.9369 B(  4-C , 14-H ) :   0.9299 
B( 15-C , 16-C ) :   0.9309 B( 15-C , 19-C ) :   0.9052 B( 15-C , 20-H ) :   0.9413 
B( 15-C , 21-H ) :   0.9427 B( 16-C , 17-C ) :   0.9271 B( 16-C , 22-H ) :   0.9363 
B( 16-C , 23-H ) :   0.9391 B( 17-C , 18-C ) :   0.9193 B( 17-C , 24-H ) :   0.9418 
B( 17-C , 25-H ) :   0.9467 B( 18-C , 19-C ) :   0.9239 B( 18-C , 26-H ) :   0.9400 
B( 18-C , 27-H ) :   0.9330 B( 19-C , 28-H ) :   0.9373 B( 19-C , 29-H ) :   0.9316 
B( 30-C , 31-C ) :   0.9100 B( 30-C , 34-C ) :   0.9086 B( 30-C , 35-H ) :   0.9370 
B( 30-C , 36-H ) :   0.9349 B( 31-C , 32-C ) :   0.9044 B( 31-C , 37-H ) :   0.9406 
B( 31-C , 38-H ) :   0.9426 B( 32-C , 33-C ) :   0.9193 B( 32-C , 39-H ) :   0.9423 
B( 32-C , 40-H ) :   0.9350 B( 33-C , 34-C ) :   0.9131 B( 33-C , 41-H ) :   0.9403 
B( 33-C , 42-H ) :   0.9334 B( 34-C , 43-H ) :   0.9381 B( 34-C , 44-H ) :   0.9353 
B( 45-C , 46-C ) :   0.8967 B( 45-C , 49-C ) :   0.9185 B( 45-C , 50-H ) :   0.9474 
B( 45-C , 51-H ) :   0.9514 B( 46-C , 47-C ) :   0.9334 B( 46-C , 52-H ) :   0.9473 
B( 46-C , 53-H ) :   0.9406 B( 47-C , 48-C ) :   0.9088 B( 47-C , 54-H ) :   0.9370 
B( 47-C , 55-H ) :   0.9404 B( 48-C , 49-C ) :   0.9168 B( 48-C , 56-H ) :   0.9326 
B( 48-C , 57-H ) :   0.9508 B( 49-C , 58-H ) :   0.9274 B( 49-C , 59-H ) :   0.9400 
B( 60-C , 61-C ) :   0.9070 B( 60-C , 64-C ) :   0.9246 B( 60-C , 65-H ) :   0.9475 
B( 60-C , 66-H ) :   0.9374 B( 61-C , 62-C ) :   0.8970 B( 61-C , 67-H ) :   0.9312 
B( 61-C , 68-H ) :   0.9406 B( 62-C , 63-C ) :   0.9125 B( 62-C , 69-H ) :   0.9289 
B( 62-C , 70-H ) :   0.9456 B( 63-C , 64-C ) :   0.9260 B( 63-C , 71-H ) :   0.9305 
B( 63-C , 72-H ) :   0.9470 B( 64-C , 73-H ) :   0.9314 B( 64-C , 74-H ) :   0.9382 
B( 75-C , 76-C ) :   0.9105 B( 75-C , 79-C ) :   0.9372 B( 75-C , 80-H ) :   0.9263 
B( 75-C , 81-H ) :   0.9332 B( 76-C , 77-C ) :   0.8948 B( 76-C , 82-H ) :   0.9479 
B( 76-C , 83-H ) :   0.9395 B( 77-C , 78-C ) :   0.9232 B( 77-C , 84-H ) :   0.9366 
B( 77-C , 85-H ) :   0.9459 B( 78-C , 79-C ) :   0.9357 B( 78-C , 86-H ) :   0.9378 
B( 78-C , 87-H ) :   0.9358 B( 79-C , 88-H ) :   0.9254 B( 79-C , 89-H ) :   0.9326 



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

Total time                : 1850.403 sec
Integral trafo            :   18.447 sec (  1.0%)
FC preparation            :   39.759 sec (  2.1%)
I/O of integrals          :    0.560 sec (  0.0%)
K(i,j) Operators          :  100.006 sec (  5.4%)
T(i,j) pair energies      :    8.426 sec (  0.5%)
V-calculation             :    0.125 sec (  0.0%)
V**(-1/2)                 :    0.850 sec (  0.0%)
Gamma(ia|P)               :   92.128 sec (  5.0%)
Gamma-Trafo               :    6.754 sec (  0.4%)
D(virtual)                :    2.743 sec (  0.1%)
D(internal)               :  270.396 sec ( 14.6%)
W(virtual)                :    5.479 sec (  0.3%)
W(internal)               :  539.424 sec ( 29.2%)
L(virtual)                :   99.107 sec (  5.4%)
L(internal)               :    3.346 sec (  0.2%)
G(D)                      :   24.064 sec (  1.3%)
G(Z)                      :   24.963 sec (  1.3%)
Z-Vector Solution         :   67.521 sec (  3.6%)
3-Index Derivative        :  128.310 sec (  6.9%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   25.934 sec (  1.4%)
Separable Gradient (COSX) :  194.608 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.293223484 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01982077   0.01384864  -0.00341116
  1:  -0.03445983  -0.03088023  -0.00118988
  2:  -0.01516860  -0.00790918  -0.01951508
  3:  -0.02557903   0.00787345   0.00063972
  4:   0.00423011  -0.00869011  -0.03219395
  5:   0.00114300   0.00775294   0.01846669
  6:   0.01027663  -0.01174187   0.00033996
  7:   0.00747507   0.03597506   0.00138149
  8:   0.01215923  -0.00847048   0.01477449
  9:   0.00203965  -0.00778156   0.01193254
 10:   0.02142939  -0.01047919  -0.01602371
 11:   0.00813069   0.00700574   0.01626268
 12:   0.01549128  -0.00344534   0.00666121
 13:   0.01301535   0.00487829   0.01759840
 14:   0.00190197   0.01177206  -0.01675082
 15:  -0.00024717   0.00711462   0.01548961
 16:   0.01255264  -0.03363934   0.01334940
 17:  -0.02769831   0.01504759  -0.01382442
 18:   0.01777902   0.00114693  -0.00513801
 19:  -0.03441981   0.00065937  -0.01363608
 20:  -0.01839558   0.00204529  -0.00287938
 21:   0.01573519  -0.00395512  -0.00140723
 22:  -0.00140111   0.00663070  -0.00768185
 23:  -0.00550666   0.00702749  -0.00712517
 24:   0.02402639  -0.02168318   0.00174720
 25:   0.00302527   0.02533331   0.02015499
 26:  -0.00619628  -0.00433299   0.00802932
 27:   0.00167263   0.00039634  -0.00537278
 28:  -0.00537342   0.00750024  -0.00643984
 29:   0.02355893  -0.00900730   0.00331556
 30:   0.01434733   0.00139998   0.02625598
 31:  -0.01855168   0.00148961  -0.01288659
 32:   0.00848532   0.00451279   0.01062162
 33:   0.00236199   0.00036788   0.00669026
 34:  -0.01020097  -0.00180207  -0.00572833
 35:   0.00128079  -0.00316157  -0.01281271
 36:  -0.00076498   0.00501637   0.00170775
 37:   0.00749847   0.01368516  -0.00453827
 38:  -0.00791058  -0.00399513   0.01886952
 39:  -0.00014137   0.00186869  -0.01797431
 40:  -0.00190579  -0.01787927  -0.00170191
 41:   0.00461939   0.00192135   0.00171266
 42:  -0.00246715  -0.01595545  -0.01157259
 43:   0.00115534   0.00629079  -0.00437229
 44:   0.00248627   0.00669168   0.00490751
 45:   0.02225678   0.02007494  -0.00552926
 46:  -0.01471780  -0.01449734  -0.02515461
 47:  -0.05333455   0.00130002   0.01764660
 48:   0.00917269  -0.05303480   0.01100401
 49:   0.00290134   0.03374193   0.00224731
 50:  -0.01512556  -0.00406735   0.01326782
 51:  -0.00761914  -0.02677894  -0.02040616
 52:   0.00713188  -0.01351005   0.00621391
 53:   0.02778866   0.01503339   0.00645414
 54:   0.00765946   0.01103367  -0.00830339
 55:   0.00645498   0.00827090   0.00738196
 56:   0.00531350  -0.00446313  -0.01324218
 57:   0.00963601   0.04358952   0.00485304
 58:   0.00574399   0.00523818   0.00419348
 59:  -0.01383121  -0.02206915  -0.00141520
 60:   0.01222837   0.02390103   0.00183948
 61:   0.01855083  -0.01007625  -0.01865910
 62:  -0.02145904   0.00075328  -0.03300829
 63:  -0.01114999   0.03592502  -0.04658473
 64:  -0.02300155  -0.00199722   0.01926957
 65:   0.00236970   0.00832310   0.02886333
 66:  -0.00740928   0.00001423   0.01280774
 67:  -0.00468109  -0.01347496   0.01395264
 68:   0.00555006   0.01941939   0.01314860
 69:  -0.01012954  -0.00565976   0.00548261
 70:   0.00481937  -0.02469871  -0.01159736
 71:   0.01522353  -0.00695322   0.02153242
 72:  -0.00457590  -0.03927089   0.00035910
 73:   0.02158408  -0.00407921   0.00553936
 74:   0.00157979   0.01573813  -0.01099868
 75:   0.00720240   0.00495387   0.03000898
 76:  -0.02765379  -0.00677473   0.02571591
 77:   0.01537626  -0.02265613   0.02546590
 78:  -0.01288048   0.00440408  -0.00405416
 79:   0.02173874   0.02797532  -0.04966521
 80:   0.01873192  -0.01820006  -0.02163816
 81:  -0.01203621   0.01704901  -0.00062140
 82:   0.00463703  -0.01096751  -0.00982550
 83:  -0.00369579  -0.00376323  -0.00331888
 84:   0.00354652   0.00484621  -0.00399961
 85:  -0.01977596   0.01078188   0.00288486
 86:   0.01587188   0.00440463  -0.00437871
 87:   0.01085597   0.00812402   0.00002609
 88:  -0.03479430  -0.00202002   0.01525763
 89:   0.01238036  -0.01604483   0.00055785

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.254495
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.293223484385
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (38.129144, 35.433157 38.519864)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.24769      -0.68832      -0.06771
Nuclear contribution   :      0.13657       0.81137       0.05623
                        -----------------------------------------
Total Dipole Moment    :     -0.11112       0.12305      -0.01147
                        -----------------------------------------
Magnitude (a.u.)       :      0.16620
Magnitude (Debye)      :      0.42244



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003220     0.002893     0.002117 
Rotational constants in MHz :    96.532238    86.725324    63.469703 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.047255    -0.153189     0.043831 
x,y,z [Debye]:    -0.120113    -0.389376     0.111410 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (38.129144, 35.433157 38.519864)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.24775      -0.68804      -0.06744
Nuclear contribution   :      0.13657       0.81137       0.05623
                        -----------------------------------------
Total Dipole Moment    :     -0.11118       0.12334      -0.01121
                        -----------------------------------------
Magnitude (a.u.)       :      0.16643
Magnitude (Debye)      :      0.42303



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003220     0.002893     0.002117 
Rotational constants in MHz :    96.532238    86.725324    63.469703 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.047028    -0.153461     0.044005 
x,y,z [Debye]:    -0.119536    -0.390066     0.111853 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (38.129144, 35.433157 38.519864)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.22648      -0.69752      -0.05571
Nuclear contribution   :      0.13657       0.81137       0.05623
                        -----------------------------------------
Total Dipole Moment    :     -0.08991       0.11385       0.00052
                        -----------------------------------------
Magnitude (a.u.)       :      0.14508
Magnitude (Debye)      :      0.36875



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003220     0.002893     0.002117 
Rotational constants in MHz :    96.532238    86.725324    63.469703 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.029458    -0.134324     0.046219 
x,y,z [Debye]:    -0.074875    -0.341424     0.117479 

 

Timings for individual modules:

Sum of individual times         ...     2142.870 sec (=  35.714 min)
GTO integral calculation        ...        5.738 sec (=   0.096 min)   0.3 %
SCF iterations                  ...      283.151 sec (=   4.719 min)  13.2 %
MP2 module                      ...     1853.980 sec (=  30.900 min)  86.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 49 seconds 654 msec
