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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  19.11  21.62  18.01  #1
| 14>   C  17.91  22.25  18.76  #2
| 15>   C  16.73  21.19  18.63  #3
| 16>   C  17.02  20.49  17.23  #4
| 17>   C  18.56  20.51  17.07  #5
| 18>   H  19.81  21.2  18.73  #6
| 19>   H  19.55  22.36  17.45  #7
| 20>   H  17.67  23.24  18.33  #8
| 21>   H  18.16  22.32  19.82  #9
| 22>   H  15.78  21.75  18.67  #10
| 23>   H  16.85  20.49  19.43  #11
| 24>   H  16.53  21.16  16.49  #12
| 25>   H  16.58  19.52  17.19  #13
| 26>   H  18.77  20.74  16.04  #14
| 27>   H  18.94  19.5  17.24  #15
| 28>   C  20.33  18.2  22.16  #16
| 29>   C  20.66  19.24  21.04  #17
| 30>   C  21.87  18.76  20.18  #18
| 31>   C  22.14  17.26  20.65  #19
| 32>   C  21.07  16.9  21.74  #20
| 33>   H  19.27  18.05  22.14  #21
| 34>   H  20.57  18.52  23.19  #22
| 35>   H  20.96  20.23  21.5  #23
| 36>   H  19.82  19.31  20.28  #24
| 37>   H  22.76  19.36  20.35  #25
| 38>   H  21.64  18.76  19.1  #26
| 39>   H  23.17  17.14  20.95  #27
| 40>   H  21.88  16.64  19.79  #28
| 41>   H  21.52  16.32  22.61  #29
| 42>   H  20.26  16.21  21.39  #30
| 43>   C  26.72  13.43  18.32  #31
| 44>   C  26.2  14.89  18.33  #32
| 45>   C  24.65  14.9  18.07  #33
| 46>   C  24.17  13.45  17.85  #34
| 47>   C  25.41  12.54  18.05  #35
| 48>   H  27.12  13.17  19.29  #36
| 49>   H  27.46  13.29  17.57  #37
| 50>   H  26.79  15.43  17.58  #38
| 51>   H  26.45  15.36  19.29  #39
| 52>   H  24.38  15.53  17.16  #40
| 53>   H  24.06  15.17  18.89  #41
| 54>   H  23.69  13.28  16.86  #42
| 55>   H  23.45  13.1  18.54  #43
| 56>   H  25.57  11.87  17.24  #44
| 57>   H  25.27  11.87  18.9  #45
| 58>   C  19.51  18.31  26.76  #46
| 59>   C  19.21  17.41  27.99  #47
| 60>   C  18.07  16.48  27.61  #48
| 61>   C  17.49  16.92  26.28  #49
| 62>   C  18.39  17.98  25.7  #50
| 63>   H  20.51  18.16  26.32  #51
| 64>   H  19.37  19.35  27.05  #52
| 65>   H  18.83  18  28.8  #53
| 66>   H  20.11  16.78  28.32  #54
| 67>   H  17.36  16.48  28.36  #55
| 68>   H  18.34  15.43  27.44  #56
| 69>   H  16.48  17.39  26.47  #57
| 70>   H  17.31  16.13  25.49  #58
| 71>   H  17.8  18.77  25.26  #59
| 72>   H  18.87  17.55  24.83  #60
| 73>   C  26.37  21.13  17.35  #61
| 74>   C  25.01  20.6  16.92  #62
| 75>   C  24.8  19.18  17.56  #63
| 76>   C  25.78  19.15  18.75  #64
| 77>   C  26.72  20.37  18.61  #65
| 78>   H  26.51  22.25  17.35  #66
| 79>   H  27  20.77  16.51  #67
| 80>   H  25.18  20.37  15.87  #68
| 81>   H  24.3  21.4  17.16  #69
| 82>   H  24.94  18.38  16.81  #70
| 83>   H  23.8  19.17  17.88  #71
| 84>   H  26.29  18.21  18.8  #72
| 85>   H  25.15  19.38  19.66  #73
| 86>   H  27.67  19.95  18.53  #74
| 87>   H  26.62  21.04  19.45  #75
| 88>   C  24.81  22.2  21.98  #76
| 89>   C  24.36  23.17  23.06  #77
| 90>   C  23.94  24.44  22.4  #78
| 91>   C  23.86  24.11  20.93  #79
| 92>   C  24.81  22.97  20.64  #80
| 93>   H  24.24  21.27  21.93  #81
| 94>   H  25.81  21.97  22.31  #82
| 95>   H  25.17  23.34  23.82  #83
| 96>   H  23.54  22.64  23.58  #84
| 97>   H  24.67  25.3  22.58  #85
| 98>   H  22.99  24.68  22.91  #86
| 99>   H  24.09  24.91  20.32  #87
|100>   H  22.82  23.83  20.67  #88
|101>   H  25.84  23.19  20.41  #89
|102>   H  24.41  22.24  19.94  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.110000   21.620000   18.010000
  C     17.910000   22.250000   18.760000
  C     16.730000   21.190000   18.630000
  C     17.020000   20.490000   17.230000
  C     18.560000   20.510000   17.070000
  H     19.810000   21.200000   18.730000
  H     19.550000   22.360000   17.450000
  H     17.670000   23.240000   18.330000
  H     18.160000   22.320000   19.820000
  H     15.780000   21.750000   18.670000
  H     16.850000   20.490000   19.430000
  H     16.530000   21.160000   16.490000
  H     16.580000   19.520000   17.190000
  H     18.770000   20.740000   16.040000
  H     18.940000   19.500000   17.240000
  C     20.330000   18.200000   22.160000
  C     20.660000   19.240000   21.040000
  C     21.870000   18.760000   20.180000
  C     22.140000   17.260000   20.650000
  C     21.070000   16.900000   21.740000
  H     19.270000   18.050000   22.140000
  H     20.570000   18.520000   23.190000
  H     20.960000   20.230000   21.500000
  H     19.820000   19.310000   20.280000
  H     22.760000   19.360000   20.350000
  H     21.640000   18.760000   19.100000
  H     23.170000   17.140000   20.950000
  H     21.880000   16.640000   19.790000
  H     21.520000   16.320000   22.610000
  H     20.260000   16.210000   21.390000
  C     26.720000   13.430000   18.320000
  C     26.200000   14.890000   18.330000
  C     24.650000   14.900000   18.070000
  C     24.170000   13.450000   17.850000
  C     25.410000   12.540000   18.050000
  H     27.120000   13.170000   19.290000
  H     27.460000   13.290000   17.570000
  H     26.790000   15.430000   17.580000
  H     26.450000   15.360000   19.290000
  H     24.380000   15.530000   17.160000
  H     24.060000   15.170000   18.890000
  H     23.690000   13.280000   16.860000
  H     23.450000   13.100000   18.540000
  H     25.570000   11.870000   17.240000
  H     25.270000   11.870000   18.900000
  C     19.510000   18.310000   26.760000
  C     19.210000   17.410000   27.990000
  C     18.070000   16.480000   27.610000
  C     17.490000   16.920000   26.280000
  C     18.390000   17.980000   25.700000
  H     20.510000   18.160000   26.320000
  H     19.370000   19.350000   27.050000
  H     18.830000   18.000000   28.800000
  H     20.110000   16.780000   28.320000
  H     17.360000   16.480000   28.360000
  H     18.340000   15.430000   27.440000
  H     16.480000   17.390000   26.470000
  H     17.310000   16.130000   25.490000
  H     17.800000   18.770000   25.260000
  H     18.870000   17.550000   24.830000
  C     26.370000   21.130000   17.350000
  C     25.010000   20.600000   16.920000
  C     24.800000   19.180000   17.560000
  C     25.780000   19.150000   18.750000
  C     26.720000   20.370000   18.610000
  H     26.510000   22.250000   17.350000
  H     27.000000   20.770000   16.510000
  H     25.180000   20.370000   15.870000
  H     24.300000   21.400000   17.160000
  H     24.940000   18.380000   16.810000
  H     23.800000   19.170000   17.880000
  H     26.290000   18.210000   18.800000
  H     25.150000   19.380000   19.660000
  H     27.670000   19.950000   18.530000
  H     26.620000   21.040000   19.450000
  C     24.810000   22.200000   21.980000
  C     24.360000   23.170000   23.060000
  C     23.940000   24.440000   22.400000
  C     23.860000   24.110000   20.930000
  C     24.810000   22.970000   20.640000
  H     24.240000   21.270000   21.930000
  H     25.810000   21.970000   22.310000
  H     25.170000   23.340000   23.820000
  H     23.540000   22.640000   23.580000
  H     24.670000   25.300000   22.580000
  H     22.990000   24.680000   22.910000
  H     24.090000   24.910000   20.320000
  H     22.820000   23.830000   20.670000
  H     25.840000   23.190000   20.410000
  H     24.410000   22.240000   19.940000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.112666   40.855879   34.033968
   1 C     6.0000    0    12.011   33.844995   42.046406   35.451262
   2 C     6.0000    0    12.011   31.615118   40.043297   35.205598
   3 C     6.0000    0    12.011   32.163139   38.720488   32.559981
   4 C     6.0000    0    12.011   35.073317   38.758283   32.257625
   5 H     1.0000    0     1.008   37.435475   40.062194   35.394570
   6 H     1.0000    0     1.008   36.944146   42.254276   32.975721
   7 H     1.0000    0     1.008   33.391461   43.917235   34.638680
   8 H     1.0000    0     1.008   34.317427   42.178687   37.454372
   9 H     1.0000    0     1.008   29.819878   41.101543   35.281187
  10 H     1.0000    0     1.008   31.841885   38.720488   36.717379
  11 H     1.0000    0     1.008   31.237173   39.986605   31.161584
  12 H     1.0000    0     1.008   31.331659   36.887454   32.484392
  13 H     1.0000    0     1.008   35.470160   39.192920   30.311207
  14 H     1.0000    0     1.008   35.791413   36.849660   32.578879
  15 C     6.0000    0    12.011   38.418132   34.393016   41.876331
  16 C     6.0000    0    12.011   39.041742   36.358331   39.759838
  17 C     6.0000    0    12.011   41.328311   35.451262   38.134673
  18 C     6.0000    0    12.011   41.838537   32.616673   39.022845
  19 C     6.0000    0    12.011   39.816530   31.936372   41.082646
  20 H     1.0000    0     1.008   36.415023   34.109557   41.838537
  21 H     1.0000    0     1.008   38.871667   34.997728   43.822749
  22 H     1.0000    0     1.008   39.608660   38.229160   40.629112
  23 H     1.0000    0     1.008   37.454372   36.490612   38.323646
  24 H     1.0000    0     1.008   43.010167   36.585098   38.455927
  25 H     1.0000    0     1.008   40.893674   35.451262   36.093769
  26 H     1.0000    0     1.008   43.784955   32.389906   39.589763
  27 H     1.0000    0     1.008   41.347208   31.445043   37.397680
  28 H     1.0000    0     1.008   40.666906   30.840331   42.726708
  29 H     1.0000    0     1.008   38.285851   30.632461   40.421242
  30 C     6.0000    0    12.011   50.493482   25.379022   34.619783
  31 C     6.0000    0    12.011   49.510825   28.138022   34.638680
  32 C     6.0000    0    12.011   46.581749   28.156919   34.147351
  33 C     6.0000    0    12.011   45.674681   25.416817   33.731611
  34 C     6.0000    0    12.011   48.017941   23.697166   34.109557
  35 H     1.0000    0     1.008   51.249373   24.887693   36.452817
  36 H     1.0000    0     1.008   51.891880   25.114460   33.202488
  37 H     1.0000    0     1.008   50.625763   29.158474   33.221385
  38 H     1.0000    0     1.008   49.983256   29.026193   36.452817
  39 H     1.0000    0     1.008   46.071523   29.347447   32.427700
  40 H     1.0000    0     1.008   45.466811   28.667145   35.696927
  41 H     1.0000    0     1.008   44.767612   25.095563   31.860783
  42 H     1.0000    0     1.008   44.314078   24.755412   35.035523
  43 H     1.0000    0     1.008   48.320297   22.431049   32.578879
  44 H     1.0000    0     1.008   47.753379   22.431049   35.715824
  45 C     6.0000    0    12.011   36.868557   34.600886   50.569071
  46 C     6.0000    0    12.011   36.301639   32.900132   52.893434
  47 C     6.0000    0    12.011   34.147351   31.142687   52.175339
  48 C     6.0000    0    12.011   33.051310   31.974166   49.662003
  49 C     6.0000    0    12.011   34.752064   33.977276   48.565962
  50 H     1.0000    0     1.008   38.758283   34.317427   49.737592
  51 H     1.0000    0     1.008   36.603995   36.566201   51.117092
  52 H     1.0000    0     1.008   35.583543   34.015070   54.424113
  53 H     1.0000    0     1.008   38.002393   31.709605   53.517044
  54 H     1.0000    0     1.008   32.805646   31.142687   53.592633
  55 H     1.0000    0     1.008   34.657577   29.158474   51.854085
  56 H     1.0000    0     1.008   31.142687   32.862337   50.021051
  57 H     1.0000    0     1.008   32.711159   30.481283   48.169119
  58 H     1.0000    0     1.008   33.637125   35.470160   47.734482
  59 H     1.0000    0     1.008   35.659132   33.164694   46.921900
  60 C     6.0000    0    12.011   49.832078   39.929913   32.786748
  61 C     6.0000    0    12.011   47.262051   38.928358   31.974166
  62 C     6.0000    0    12.011   46.865208   36.244947   33.183591
  63 C     6.0000    0    12.011   48.717140   36.188255   35.432365
  64 C     6.0000    0    12.011   50.493482   38.493721   35.167803
  65 H     1.0000    0     1.008   50.096640   42.046406   32.786748
  66 H     1.0000    0     1.008   51.022606   39.249612   31.199378
  67 H     1.0000    0     1.008   47.583304   38.493721   29.989954
  68 H     1.0000    0     1.008   45.920345   40.440139   32.427700
  69 H     1.0000    0     1.008   47.129770   34.733166   31.766296
  70 H     1.0000    0     1.008   44.975482   36.226050   33.788303
  71 H     1.0000    0     1.008   49.680900   34.411913   35.526851
  72 H     1.0000    0     1.008   47.526612   36.622892   37.152016
  73 H     1.0000    0     1.008   52.288722   37.700036   35.016625
  74 H     1.0000    0     1.008   50.304510   39.759838   36.755173
  75 C     6.0000    0    12.011   46.884105   41.951920   41.536180
  76 C     6.0000    0    12.011   46.033729   43.784955   43.577085
  77 C     6.0000    0    12.011   45.240044   46.184907   42.329865
  78 C     6.0000    0    12.011   45.088866   45.561297   39.551968
  79 C     6.0000    0    12.011   46.884105   43.407009   39.003947
  80 H     1.0000    0     1.008   45.806961   40.194475   41.441694
  81 H     1.0000    0     1.008   48.773832   41.517283   42.159790
  82 H     1.0000    0     1.008   47.564407   44.106208   45.013277
  83 H     1.0000    0     1.008   44.484153   42.783400   44.559742
  84 H     1.0000    0     1.008   46.619544   47.810071   42.670016
  85 H     1.0000    0     1.008   43.444804   46.638441   43.293626
  86 H     1.0000    0     1.008   45.523503   47.073078   38.399235
  87 H     1.0000    0     1.008   43.123550   45.032174   39.060639
  88 H     1.0000    0     1.008   48.830523   43.822749   38.569310
  89 H     1.0000    0     1.008   46.128215   42.027509   37.681139

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.548999677211     0.00000000     0.00000000
 C      2   1   0     1.591508718167   105.30452732     0.00000000
 C      3   2   1     1.591885674287   103.27604240   329.20605991
 C      4   3   2     1.548418548068   105.44893319    31.63197030
 H      1   2   3     1.088485185935   109.56420070   258.22530778
 H      1   2   3     1.027034566117   107.62898005   137.07045714
 H      2   1   3     1.105712440013   110.12128469   236.91127942
 H      2   1   3     1.091329464461   108.59675216   114.29208461
 H      3   2   1     1.103494449465   107.29808614   208.09465990
 H      3   2   1     1.069766329625   106.95161069    85.77918421
 H      4   3   2     1.112025179571   103.88813845   274.57414708
 H      4   3   2     1.065879918190   110.97598371   156.44407262
 H      5   4   3     1.076057619275   107.20341691   220.07131314
 H      5   4   3     1.092428487362   108.53813592   105.77033004
 C      6   1   2     4.586425623511   145.08378706    58.37307875
 C     16   6   1     1.563617600310    18.77061195   170.50644908
 C     17  16   6     1.560160248180   110.72511548   225.21790277
 C     18  17  16     1.594929465525   104.96350204     9.07584655
 C     16   6   1     1.553705248752   113.52396103   103.56019603
 H     16   6   1     1.070747402518    88.01853911   352.08740004
 H     16   6   1     1.104943437466   122.16287877   244.57351981
 H     17  16   6     1.132121901564   110.27420651   107.34850512
 H     17  16   6     1.134944932585   111.37511816   339.11705442
 H     18  17  16     1.086738238952   112.27580328   250.15109849
 H     18  17  16     1.104219181141   112.18460629   127.14845767
 H     19  18  17     1.079490620617   110.36306243   234.09363251
 H     19  18  17     1.091604323920   105.17000169   112.49328613
 H     20  16   6     1.138332113225   114.07918546   160.03986246
 H     20  16   6     1.120133920565   104.80112180   270.95031510
 C     27  19  18     5.769185384437   122.13547406   240.61494323
 C     31  27  19     1.549870962371    35.39512592    91.23334684
 C     32  31  27     1.571686991738   109.62171078   298.67404983
 C     33  32  31     1.543146136955   108.92720085   358.35843793
 C     34  33  32     1.551031914565   106.51293566     2.97382052
 H     31  27  19     1.080971785016    88.47011205   220.52981809
 H     31  27  19     1.062873463776   146.59464772    94.77385416
 H     32  31  27     1.096448813215   106.19983493   174.50079818
 H     32  31  27     1.097724920005   109.42441081    61.24554644
 H     33  32  31     1.139254141972   111.67760240   237.42694250
 H     33  32  31     1.045657687774   115.36403665   110.19012334
 H     34  33  32     1.113283432015   113.85197896   239.41652935
 H     34  33  32     1.056882207249   115.46766952   119.63311235
 H     35  34  33     1.063296760082   113.06430475   232.04602043
 H     35  34  33     1.091329464461   110.98170182   116.82453506
 C     22  16   6     3.729959785306   144.50499682   125.72348142
 C     46  22  16     1.553351215920   147.71306248    58.96560390
 C     47  46  22     1.519506498834   107.54673436   298.95404738
 C     48  47  46     1.516212386178   109.19278249   350.43581109
 C     49  48  47     1.506651917332   108.26075580     9.12895859
 H     46  22  16     1.102769241501    50.80748792   131.83225448
 H     46  22  16     1.088714838697   103.75131104   237.44511013
 H     47  46  22     1.071727577326   110.36357639   184.86510443
 H     47  46  22     1.147083257658   113.23377072    59.35484840
 H     48  47  46     1.032763283623   109.52169383   227.50532133
 H     48  47  46     1.097406032424   116.08831442   107.08658370
 H     49  48  47     1.130088492110   108.36651930   252.44531963
 H     49  48  47     1.131635983875   118.07492696   132.82781873
 H     50  49  48     1.079722186491   110.19552668   221.19475631
 H     50  49  48     1.082681855394   107.14241903   111.16676698
 C     25  18  17     5.016472864474   133.67805812   219.36361665
 C     61  25  18     1.521643847949    53.33877713    16.54958818
 C     62  61  25     1.571655178466   108.60528309   307.99172621
 C     63  62  61     1.541881966948   104.29623317    20.86325073
 C     61  25  18     1.512514462741    59.40566295   230.74999484
 H     61  25  18     1.128716084762   116.06381301   122.17855807
 H     61  25  18     1.110000000000   138.29390448   316.35812258
 H     62  61  25     1.088255484709   101.92612552   199.84850810
 H     62  61  25     1.096220780682   105.23749614    76.35400698
 H     63  62  61     1.105486318323   111.13980455   255.88801857
 H     63  62  61     1.050000000000   105.06783777   138.50512056
 H     64  63  62     1.070607304290   110.84854061   223.14219927
 H     64  63  62     1.130442391279   105.25457568    99.44848662
 H     65  61  25     1.041777327455   110.46417611   156.19345499
 H     65  61  25     1.079120011862   108.36310118   280.77916560
 C     75  65  61     3.320030120345   149.38775358    97.36689510
 C     76  75  65     1.519802618763   157.81055167   200.64764985
 C     77  76  75     1.491609868565   108.20137149    60.72950464
 C     78  77  76     1.508708056584   105.05938391    11.95435094
 C     79  78  77     1.512018518405   108.57063365   333.15616889
 H     76  75  65     1.091924905843    87.25524440    20.99866013
 H     76  75  65     1.077868266534    69.69365535   131.83426114
 H     77  76  75     1.123654751247   111.33110670   297.33369071
 H     77  76  75     1.106209745030   104.34362170   182.50033189
 H     78  77  76     1.142322196230   113.03776285   251.24870065
 H     78  77  76     1.104626633755   102.87706391   134.73437470
 H     79  78  77     1.031988372028   113.23782411   211.53165289
 H     79  78  77     1.107971118757   109.49297512    94.17453341
 H     80  79  78     1.078053801997   119.16660604   272.95235155
 H     80  79  78     1.087612063192   113.47953564   140.05035279

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.927185171461     0.00000000     0.00000000
 C      2   1   0     3.007515617083   105.30452732     0.00000000
 C      3   2   1     3.008227960915   103.27604240   329.20605991
 C      4   3   2     2.926086996532   105.44893319    31.63197030
 H      1   2   3     2.056938902248   109.56420070   258.22530778
 H      1   2   3     1.940814060033   107.62898005   137.07045714
 H      2   1   3     2.089493694495   110.12128469   236.91127942
 H      2   1   3     2.062313809710   108.59675216   114.29208461
 H      3   2   1     2.085302299791   107.29808614   208.09465990
 H      3   2   1     2.021565390282   106.95161069    85.77918421
 H      4   3   2     2.101423043414   103.88813845   274.57414708
 H      4   3   2     2.014221137025   110.97598371   156.44407262
 H      5   4   3     2.033454204749   107.20341691   220.07131314
 H      5   4   3     2.064390662008   108.53813592   105.77033004
 C      6   1   2     8.667088362035   145.08378706    58.37307875
 C     16   6   1     2.954809042766    18.77061195   170.50644908
 C     17  16   6     2.948275594090   110.72511548   225.21790277
 C     18  17  16     3.013979892764   104.96350204     9.07584655
 C     16   6   1     2.936077412978   113.52396103   103.56019603
 H     16   6   1     2.023419349367    88.01853911   352.08740004
 H     16   6   1     2.088040490285   122.16287877   244.57351981
 H     17  16   6     2.139400344169   110.27420651   107.34850512
 H     17  16   6     2.144735099667   111.37511816   339.11705442
 H     18  17  16     2.053637650879   112.27580328   250.15109849
 H     18  17  16     2.086671844180   112.18460629   127.14845767
 H     19  18  17     2.039941637103   110.36306243   234.09363251
 H     19  18  17     2.062833218812   105.17000169   112.49328613
 H     20  16   6     2.151135943444   114.07918546   160.03986246
 H     20  16   6     2.116746343183   104.80112180   270.95031510
 C     27  19  18    10.902180392407   122.13547406   240.61494323
 C     31  27  19     2.928831661798    35.39512592    91.23334684
 C     32  31  27     2.970057982632   109.62171078   298.67404983
 C     33  32  31     2.916123583464   108.92720085   358.35843793
 C     34  33  32     2.931025543500   106.51293566     2.97382052
 H     31  27  19     2.042740632176    88.47011205   220.52981809
 H     31  27  19     2.008539761550   146.59464772    94.77385416
 H     32  31  27     2.071987976839   106.19983493   174.50079818
 H     32  31  27     2.074399469190   109.42441081    61.24554644
 H     33  32  31     2.152878325262   111.67760240   237.42694250
 H     33  32  31     1.976006659721   115.36403665   110.19012334
 H     34  33  32     2.103800795941   113.85197896   239.41652935
 H     34  33  32     1.997217927515   115.46766952   119.63311235
 H     35  34  33     2.009339675640   113.06430475   232.04602043
 H     35  34  33     2.062313809710   110.98170182   116.82453506
 C     22  16   6     7.048602484768   144.50499682   125.72348142
 C     46  22  16     2.935408387882   147.71306248    58.96560390
 C     47  46  22     2.871451141511   107.54673436   298.95404738
 C     48  47  46     2.865226170736   109.19278249   350.43581109
 C     49  48  47     2.847159502905   108.26075580     9.12895859
 H     46  22  16     2.083931855348    50.80748792   131.83225448
 H     46  22  16     2.057372883074   103.75131104   237.44511013
 H     47  46  22     2.025271611316   110.36357639   184.86510443
 H     47  46  22     2.167673209780   113.23377072    59.35484840
 H     48  47  46     1.951639767217   109.52169383   227.50532133
 H     48  47  46     2.073796858994   116.08831442   107.08658370
 H     49  48  47     2.135557757184   108.36651930   252.44531963
 H     49  48  47     2.138482092814   118.07492696   132.82781873
 H     50  49  48     2.040379233186   110.19552668   221.19475631
 H     50  49  48     2.045972196861   107.14241903   111.16676698
 C     25  18  17     9.479759872103   133.67805812   219.36361665
 C     61  25  18     2.875490145989    53.33877713    16.54958818
 C     62  61  25     2.969997864260   108.60528309   307.99172621
 C     63  62  61     2.913734648364   104.29623317    20.86325073
 C     61  25  18     2.858238108175    59.40566295   230.74999484
 H     61  25  18     2.132964283152   116.06381301   122.17855807
 H     61  25  18     2.097596008653   138.29390448   316.35812258
 H     62  61  25     2.056504829838   101.92612552   199.84850810
 H     62  61  25     2.071557057803   105.23749614    76.35400698
 H     63  62  61     2.089066386428   111.13980455   255.88801857
 H     63  62  61     1.984212440617   105.06783777   138.50512056
 H     64  63  62     2.023154602085   110.84854061   223.14219927
 H     64  63  62     2.136226529692   105.25457568    99.44848662
 H     65  61  25     1.968673841419   110.46417611   156.19345499
 H     65  61  25     2.039241288052   108.36310118   280.77916560
 C     75  65  61     6.273947683822   149.38775358    97.36689510
 C     76  75  65     2.872010727079   157.81055167   200.64764985
 C     77  76  75     2.818734150242   108.20137149    60.72950464
 C     78  77  76     2.851045042983   105.05938391    11.95435094
 C     79  78  77     2.857300909203   108.57063365   333.15616889
 H     76  75  65     2.063439030851    87.25524440    20.99866013
 H     76  75  65     2.036875832193    69.69365535   131.83426114
 H     77  76  75     2.123399748936   111.33110670   297.33369071
 H     77  76  75     2.090433464782   104.34362170   182.50033189
 H     78  77  76     2.158676107574   113.03776285   251.24870065
 H     78  77  76     2.087441818032   102.87706391   134.73437470
 H     79  78  77     1.950175396523   113.23782411   211.53165289
 H     79  78  77     2.093761978745   109.49297512    94.17453341
 H     80  79  78     2.037226443407   119.16660604   272.95235155
 H     80  79  78     2.055288939381   113.47953564   140.05035279

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     73180
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    133306
          la=0 lb=0:  25814 shell pairs
          la=1 lb=0:  23228 shell pairs
          la=1 lb=1:   5268 shell pairs
          la=2 lb=0:   8355 shell pairs
          la=2 lb=1:   3698 shell pairs
          la=2 lb=2:    676 shell pairs
          la=3 lb=0:   3808 shell pairs
          la=3 lb=1:   1656 shell pairs
          la=3 lb=2:    558 shell pairs
          la=3 lb=3:    119 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2793.299142617290 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 109.0 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            ....   2793.2991426173 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                        ... 7.637e-05
Time for diagonalization                   ...    0.315 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.232 sec
Total time needed                          ...    0.558 sec

Time for model grid setup =    0.951 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 (   1.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 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                  ...    47084
Total number of batches                      ...      793
Average number of points per batch           ...       59
Average number of grid points per atom       ...      523
UseSFitting                                  ... on

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

Total number of grid points                  ...    95894
Total number of batches                      ...     1541
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1065
UseSFitting                                  ... on

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

Total number of grid points                  ...   206974
Total number of batches                      ...     3282
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2300
UseSFitting                                  ... on

Time for X-Grid setup             =    4.437 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4345559217   0.000000000000 0.03222204  0.00041579  0.2189532 0.7000
  1  -1170.0731608579  -0.638604936229 0.02447171  0.00033378  0.1630278 0.7000
                               ***Turning on DIIS***
  2  -1170.4508881339  -0.377727276003 0.01791424  0.00022178  0.1209493 0.7000
  3  -1174.8014757777  -4.350587643832 0.04416113  0.00047676  0.0891456 0.0000
  4  -1171.0038283064   3.797647471298 0.00527233  0.00009065  0.0083918 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  -1171.25058892  -0.2467606181  0.001093  0.001093  0.002345  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22427135   0.0263175780  0.000391  0.000498  0.002655  0.000032
  7  -1171.22440396  -0.0001326132  0.000160  0.000351  0.001141  0.000014
  8  -1171.22442474  -0.0000207851  0.000047  0.000047  0.000283  0.000003
  9  -1171.22442600  -0.0000012574  0.000012  0.000013  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.481230464 Eh
New exchange energy                            =   -177.481148618 Eh
Exchange energy change after final integration =      0.000081846 Eh
Total energy after final integration           =  -1171.224344125 Eh
Final COS-X integration done in                =    37.797 sec

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

Total Energy       :        -1171.22434412 Eh          -31870.63468 eV

Components:
Nuclear Repulsion  :         2793.29914262 Eh           76009.53392 eV
Electronic Energy  :        -3964.52348674 Eh         -107880.16860 eV
One Electron Energy:        -7139.55608810 Eh         -194277.19802 eV
Two Electron Energy:         3175.03260136 Eh           86397.02942 eV
Max COSX asymmetry :            0.00000590 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.59232636 Eh          -63717.96656 eV
Kinetic Energy     :         1170.36798224 Eh           31847.33188 eV
Virial Ratio       :            2.00073170


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

  Last Energy change         ...    3.1485e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.8874e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0166e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6744e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.3830e-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     -11.225248      -305.4545 
   1   2.0000     -11.223607      -305.4099 
   2   2.0000     -11.217115      -305.2332 
   3   2.0000     -11.216468      -305.2156 
   4   2.0000     -11.215803      -305.1975 
   5   2.0000     -11.215691      -305.1945 
   6   2.0000     -11.215082      -305.1779 
   7   2.0000     -11.214592      -305.1646 
   8   2.0000     -11.214092      -305.1510 
   9   2.0000     -11.213432      -305.1330 
  10   2.0000     -11.212383      -305.1044 
  11   2.0000     -11.212099      -305.0967 
  12   2.0000     -11.211942      -305.0924 
  13   2.0000     -11.210308      -305.0480 
  14   2.0000     -11.209389      -305.0230 
  15   2.0000     -11.209201      -305.0179 
  16   2.0000     -11.209088      -305.0148 
  17   2.0000     -11.207378      -304.9683 
  18   2.0000     -11.207354      -304.9676 
  19   2.0000     -11.206543      -304.9455 
  20   2.0000     -11.205998      -304.9307 
  21   2.0000     -11.205652      -304.9213 
  22   2.0000     -11.205535      -304.9181 
  23   2.0000     -11.204076      -304.8784 
  24   2.0000     -11.203364      -304.8590 
  25   2.0000     -11.202863      -304.8454 
  26   2.0000     -11.201555      -304.8098 
  27   2.0000     -11.200267      -304.7748 
  28   2.0000     -11.198287      -304.7209 
  29   2.0000     -11.195210      -304.6372 
  30   2.0000      -1.124284       -30.5933 
  31   2.0000      -1.109824       -30.1999 
  32   2.0000      -1.108333       -30.1593 
  33   2.0000      -1.096836       -29.8464 
  34   2.0000      -1.093590       -29.7581 
  35   2.0000      -1.092978       -29.7414 
  36   2.0000      -0.967980       -26.3401 
  37   2.0000      -0.966174       -26.2909 
  38   2.0000      -0.965200       -26.2644 
  39   2.0000      -0.963994       -26.2316 
  40   2.0000      -0.960605       -26.1394 
  41   2.0000      -0.957563       -26.0566 
  42   2.0000      -0.957015       -26.0417 
  43   2.0000      -0.956430       -26.0258 
  44   2.0000      -0.956171       -26.0187 
  45   2.0000      -0.950692       -25.8696 
  46   2.0000      -0.948518       -25.8105 
  47   2.0000      -0.947641       -25.7866 
  48   2.0000      -0.780983       -21.2516 
  49   2.0000      -0.775118       -21.0920 
  50   2.0000      -0.774613       -21.0783 
  51   2.0000      -0.772402       -21.0181 
  52   2.0000      -0.770635       -20.9701 
  53   2.0000      -0.769083       -20.9278 
  54   2.0000      -0.768001       -20.8984 
  55   2.0000      -0.766954       -20.8699 
  56   2.0000      -0.762816       -20.7573 
  57   2.0000      -0.757729       -20.6189 
  58   2.0000      -0.753382       -20.5006 
  59   2.0000      -0.752361       -20.4728 
  60   2.0000      -0.666172       -18.1275 
  61   2.0000      -0.663229       -18.0474 
  62   2.0000      -0.656619       -17.8675 
  63   2.0000      -0.655883       -17.8475 
  64   2.0000      -0.650317       -17.6960 
  65   2.0000      -0.649996       -17.6873 
  66   2.0000      -0.646824       -17.6010 
  67   2.0000      -0.636134       -17.3101 
  68   2.0000      -0.630044       -17.1444 
  69   2.0000      -0.627075       -17.0636 
  70   2.0000      -0.626555       -17.0494 
  71   2.0000      -0.622105       -16.9283 
  72   2.0000      -0.585070       -15.9206 
  73   2.0000      -0.579781       -15.7767 
  74   2.0000      -0.578086       -15.7305 
  75   2.0000      -0.577628       -15.7181 
  76   2.0000      -0.575825       -15.6690 
  77   2.0000      -0.572463       -15.5775 
  78   2.0000      -0.572342       -15.5742 
  79   2.0000      -0.571834       -15.5604 
  80   2.0000      -0.571305       -15.5460 
  81   2.0000      -0.569560       -15.4985 
  82   2.0000      -0.566592       -15.4177 
  83   2.0000      -0.563024       -15.3207 
  84   2.0000      -0.493225       -13.4213 
  85   2.0000      -0.485535       -13.2121 
  86   2.0000      -0.483867       -13.1667 
  87   2.0000      -0.482017       -13.1164 
  88   2.0000      -0.478179       -13.0119 
  89   2.0000      -0.476885       -12.9767 
  90   2.0000      -0.476347       -12.9621 
  91   2.0000      -0.476140       -12.9564 
  92   2.0000      -0.473625       -12.8880 
  93   2.0000      -0.472854       -12.8670 
  94   2.0000      -0.471686       -12.8352 
  95   2.0000      -0.470500       -12.8030 
  96   2.0000      -0.468751       -12.7554 
  97   2.0000      -0.467995       -12.7348 
  98   2.0000      -0.463356       -12.6086 
  99   2.0000      -0.462840       -12.5945 
 100   2.0000      -0.462319       -12.5803 
 101   2.0000      -0.461881       -12.5684 
 102   2.0000      -0.458925       -12.4880 
 103   2.0000      -0.456543       -12.4232 
 104   2.0000      -0.455733       -12.4011 
 105   2.0000      -0.454410       -12.3651 
 106   2.0000      -0.452075       -12.3016 
 107   2.0000      -0.451363       -12.2822 
 108   2.0000      -0.450224       -12.2512 
 109   2.0000      -0.447080       -12.1657 
 110   2.0000      -0.446353       -12.1459 
 111   2.0000      -0.444501       -12.0955 
 112   2.0000      -0.442715       -12.0469 
 113   2.0000      -0.441832       -12.0229 
 114   2.0000      -0.440825       -11.9955 
 115   2.0000      -0.436414       -11.8754 
 116   2.0000      -0.430596       -11.7171 
 117   2.0000      -0.425728       -11.5846 
 118   2.0000      -0.425500       -11.5785 
 119   2.0000      -0.424573       -11.5532 
 120   0.0000       0.101284         2.7561 
 121   0.0000       0.119521         3.2523 
 122   0.0000       0.123984         3.3738 
 123   0.0000       0.127792         3.4774 
 124   0.0000       0.135230         3.6798 
 125   0.0000       0.140627         3.8267 
 126   0.0000       0.146309         3.9813 
 127   0.0000       0.148250         4.0341 
 128   0.0000       0.153561         4.1786 
 129   0.0000       0.157087         4.2745 
 130   0.0000       0.160998         4.3810 
 131   0.0000       0.163682         4.4540 
 132   0.0000       0.167062         4.5460 
 133   0.0000       0.170103         4.6287 
 134   0.0000       0.171744         4.6734 
 135   0.0000       0.173273         4.7150 
 136   0.0000       0.178642         4.8611 
 137   0.0000       0.181257         4.9322 
 138   0.0000       0.182274         4.9599 
 139   0.0000       0.184510         5.0208 
 140   0.0000       0.186943         5.0870 
 141   0.0000       0.188154         5.1199 
 142   0.0000       0.189824         5.1654 
 143   0.0000       0.194506         5.2928 
 144   0.0000       0.197719         5.3802 
 145   0.0000       0.198331         5.3969 
 146   0.0000       0.201498         5.4830 
 147   0.0000       0.204353         5.5607 
 148   0.0000       0.206453         5.6179 
 149   0.0000       0.209299         5.6953 
 150   0.0000       0.210322         5.7232 
 151   0.0000       0.212548         5.7837 
 152   0.0000       0.214675         5.8416 
 153   0.0000       0.218319         5.9408 
 154   0.0000       0.219019         5.9598 
 155   0.0000       0.223112         6.0712 
 156   0.0000       0.224297         6.1034 
 157   0.0000       0.225387         6.1331 
 158   0.0000       0.229793         6.2530 
 159   0.0000       0.234107         6.3704 
 160   0.0000       0.238761         6.4970 
 161   0.0000       0.240354         6.5404 
 162   0.0000       0.247480         6.7343 
 163   0.0000       0.249234         6.7820 
 164   0.0000       0.252198         6.8627 
 165   0.0000       0.256373         6.9763 
 166   0.0000       0.260223         7.0810 
 167   0.0000       0.261710         7.1215 
 168   0.0000       0.264880         7.2077 
 169   0.0000       0.268286         7.3004 
 170   0.0000       0.270073         7.3491 
 171   0.0000       0.271841         7.3972 
 172   0.0000       0.273320         7.4374 
 173   0.0000       0.275185         7.4882 
 174   0.0000       0.280381         7.6296 
 175   0.0000       0.282553         7.6887 
 176   0.0000       0.282943         7.6993 
 177   0.0000       0.285555         7.7703 
 178   0.0000       0.287544         7.8245 
 179   0.0000       0.289234         7.8705 
 180   0.0000       0.290889         7.9155 
 181   0.0000       0.292898         7.9701 
 182   0.0000       0.293770         7.9939 
 183   0.0000       0.296464         8.0672 
 184   0.0000       0.299179         8.1411 
 185   0.0000       0.301140         8.1944 
 186   0.0000       0.302612         8.2345 
 187   0.0000       0.307522         8.3681 
 188   0.0000       0.312829         8.5125 
 189   0.0000       0.313431         8.5289 
 190   0.0000       0.315538         8.5862 
 191   0.0000       0.316482         8.6119 
 192   0.0000       0.319815         8.7026 
 193   0.0000       0.322504         8.7758 
 194   0.0000       0.326101         8.8737 
 195   0.0000       0.328293         8.9333 
 196   0.0000       0.332350         9.0437 
 197   0.0000       0.335409         9.1269 
 198   0.0000       0.336984         9.1698 
 199   0.0000       0.339984         9.2514 
 200   0.0000       0.345253         9.3948 
 201   0.0000       0.345989         9.4148 
 202   0.0000       0.347002         9.4424 
 203   0.0000       0.350785         9.5454 
 204   0.0000       0.352766         9.5993 
 205   0.0000       0.355286         9.6678 
 206   0.0000       0.357394         9.7252 
 207   0.0000       0.357739         9.7346 
 208   0.0000       0.358232         9.7480 
 209   0.0000       0.364905         9.9296 
 210   0.0000       0.365478         9.9451 
 211   0.0000       0.369864        10.0645 
 212   0.0000       0.371893        10.1197 
 213   0.0000       0.375463        10.2169 
 214   0.0000       0.379281        10.3208 
 215   0.0000       0.383323        10.4307 
 216   0.0000       0.386716        10.5231 
 217   0.0000       0.388862        10.5815 
 218   0.0000       0.392305        10.6752 
 219   0.0000       0.395912        10.7733 
 220   0.0000       0.397111        10.8060 
 221   0.0000       0.400706        10.9038 
 222   0.0000       0.404868        11.0170 
 223   0.0000       0.407733        11.0950 
 224   0.0000       0.410681        11.1752 
 225   0.0000       0.413874        11.2621 
 226   0.0000       0.418063        11.3761 
 227   0.0000       0.419821        11.4239 
 228   0.0000       0.422947        11.5090 
 229   0.0000       0.425025        11.5655 
 230   0.0000       0.431742        11.7483 
 231   0.0000       0.433095        11.7851 
 232   0.0000       0.439682        11.9644 
 233   0.0000       0.440674        11.9913 
 234   0.0000       0.446739        12.1564 
 235   0.0000       0.455506        12.3950 
 236   0.0000       0.457321        12.4443 
 237   0.0000       0.463597        12.6151 
 238   0.0000       0.468670        12.7531 
 239   0.0000       0.470994        12.8164 
 240   0.0000       0.476570        12.9681 
 241   0.0000       0.479605        13.0507 
 242   0.0000       0.481781        13.1099 
 243   0.0000       0.489878        13.3302 
 244   0.0000       0.497604        13.5405 
 245   0.0000       0.501748        13.6532 
 246   0.0000       0.503425        13.6989 
 247   0.0000       0.505774        13.7628 
 248   0.0000       0.509595        13.8668 
 249   0.0000       0.513561        13.9747 
 250   0.0000       0.515068        14.0157 
 251   0.0000       0.517365        14.0782 
 252   0.0000       0.520319        14.1586 
 253   0.0000       0.523750        14.2520 
 254   0.0000       0.526092        14.3157 
 255   0.0000       0.528464        14.3802 
 256   0.0000       0.531648        14.4669 
 257   0.0000       0.532104        14.4793 
 258   0.0000       0.536013        14.5856 
 259   0.0000       0.538710        14.6590 
 260   0.0000       0.540217        14.7001 
 261   0.0000       0.543302        14.7840 
 262   0.0000       0.545153        14.8344 
 263   0.0000       0.546773        14.8784 
 264   0.0000       0.548115        14.9150 
 265   0.0000       0.551836        15.0162 
 266   0.0000       0.556046        15.1308 
 267   0.0000       0.556788        15.1510 
 268   0.0000       0.559474        15.2241 
 269   0.0000       0.563033        15.3209 
 270   0.0000       0.563572        15.3356 
 271   0.0000       0.565425        15.3860 
 272   0.0000       0.567235        15.4353 
 273   0.0000       0.569875        15.5071 
 274   0.0000       0.572997        15.5920 
 275   0.0000       0.574572        15.6349 
 276   0.0000       0.575704        15.6657 
 277   0.0000       0.577405        15.7120 
 278   0.0000       0.577488        15.7142 
 279   0.0000       0.580283        15.7903 
 280   0.0000       0.584063        15.8932 
 281   0.0000       0.586482        15.9590 
 282   0.0000       0.589743        16.0477 
 283   0.0000       0.590471        16.0675 
 284   0.0000       0.593292        16.1443 
 285   0.0000       0.596376        16.2282 
 286   0.0000       0.597353        16.2548 
 287   0.0000       0.599178        16.3045 
 288   0.0000       0.600397        16.3376 
 289   0.0000       0.601442        16.3661 
 290   0.0000       0.602831        16.4039 
 291   0.0000       0.604858        16.4590 
 292   0.0000       0.605513        16.4769 
 293   0.0000       0.607926        16.5425 
 294   0.0000       0.609711        16.5911 
 295   0.0000       0.610876        16.6228 
 296   0.0000       0.611640        16.6436 
 297   0.0000       0.614095        16.7104 
 298   0.0000       0.614654        16.7256 
 299   0.0000       0.617686        16.8081 
 300   0.0000       0.618401        16.8275 
 301   0.0000       0.622482        16.9386 
 302   0.0000       0.622657        16.9434 
 303   0.0000       0.626244        17.0410 
 304   0.0000       0.626408        17.0454 
 305   0.0000       0.629597        17.1322 
 306   0.0000       0.630212        17.1489 
 307   0.0000       0.632739        17.2177 
 308   0.0000       0.636881        17.3304 
 309   0.0000       0.639285        17.3958 
 310   0.0000       0.642053        17.4712 
 311   0.0000       0.643869        17.5206 
 312   0.0000       0.646725        17.5983 
 313   0.0000       0.648910        17.6577 
 314   0.0000       0.651264        17.7218 
 315   0.0000       0.655593        17.8396 
 316   0.0000       0.656687        17.8694 
 317   0.0000       0.658570        17.9206 
 318   0.0000       0.659572        17.9479 
 319   0.0000       0.662682        18.0325 
 320   0.0000       0.664577        18.0841 
 321   0.0000       0.670067        18.2334 
 322   0.0000       0.675825        18.3901 
 323   0.0000       0.677442        18.4341 
 324   0.0000       0.680557        18.5189 
 325   0.0000       0.681890        18.5552 
 326   0.0000       0.684120        18.6159 
 327   0.0000       0.688730        18.7413 
 328   0.0000       0.691769        18.8240 
 329   0.0000       0.692225        18.8364 
 330   0.0000       0.695143        18.9158 
 331   0.0000       0.695597        18.9282 
 332   0.0000       0.701828        19.0977 
 333   0.0000       0.702823        19.1248 
 334   0.0000       0.704291        19.1647 
 335   0.0000       0.708793        19.2873 
 336   0.0000       0.710736        19.3401 
 337   0.0000       0.711098        19.3499 
 338   0.0000       0.715261        19.4632 
 339   0.0000       0.720444        19.6043 
 340   0.0000       0.724259        19.7081 
 341   0.0000       0.726257        19.7624 
 342   0.0000       0.728562        19.8252 
 343   0.0000       0.729343        19.8464 
 344   0.0000       0.732913        19.9436 
 345   0.0000       0.735975        20.0269 
 346   0.0000       0.739769        20.1301 
 347   0.0000       0.742684        20.2095 
 348   0.0000       0.743934        20.2435 
 349   0.0000       0.750771        20.4295 
 350   0.0000       0.753380        20.5005 
 351   0.0000       0.757750        20.6194 
 352   0.0000       0.761017        20.7083 
 353   0.0000       0.765006        20.8169 
 354   0.0000       0.769882        20.9496 
 355   0.0000       0.777040        21.1443 
 356   0.0000       0.779917        21.2226 
 357   0.0000       0.784703        21.3529 
 358   0.0000       0.786678        21.4066 
 359   0.0000       0.795653        21.6508 
 360   0.0000       0.797396        21.6983 
 361   0.0000       0.812023        22.0963 
 362   0.0000       0.816928        22.2297 
 363   0.0000       0.821331        22.3496 
 364   0.0000       0.824058        22.4238 
 365   0.0000       0.826481        22.4897 
 366   0.0000       0.827964        22.5300 
 367   0.0000       0.832552        22.6549 
 368   0.0000       0.838452        22.8154 
 369   0.0000       0.839819        22.8526 
 370   0.0000       0.843795        22.9608 
 371   0.0000       0.846554        23.0359 
 372   0.0000       0.851167        23.1614 
 373   0.0000       0.855088        23.2681 
 374   0.0000       0.857016        23.3206 
 375   0.0000       0.860706        23.4210 
 376   0.0000       0.863111        23.4864 
 377   0.0000       0.866934        23.5905 
 378   0.0000       0.872875        23.7521 
 379   0.0000       0.878448        23.9038 
 380   0.0000       0.885864        24.1056 
 381   0.0000       0.890142        24.2220 
 382   0.0000       0.899968        24.4894 
 383   0.0000       0.902380        24.5550 
 384   0.0000       0.909991        24.7621 
 385   0.0000       0.912372        24.8269 
 386   0.0000       0.927042        25.2261 
 387   0.0000       0.934639        25.4328 
 388   0.0000       0.940134        25.5823 
 389   0.0000       0.945461        25.7273 
 390   0.0000       0.949022        25.8242 
 391   0.0000       0.958702        26.0876 
 392   0.0000       0.964542        26.2465 
 393   0.0000       0.970539        26.4097 
 394   0.0000       0.978844        26.6357 
 395   0.0000       0.980728        26.6870 
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 847   0.0000       3.082480        83.8785 
 848   0.0000       3.085398        83.9579 
 849   0.0000       3.101132        84.3861 
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 852   0.0000       3.116228        84.7969 
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 854   0.0000       3.121753        84.9472 
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 864   0.0000       3.183977        86.6404 
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 866   0.0000       3.190657        86.8222 
 867   0.0000       3.196430        86.9793 
 868   0.0000       3.199838        87.0720 
 869   0.0000       3.201361        87.1135 
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 873   0.0000       3.229129        87.8691 
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 876   0.0000       3.242565        88.2347 
 877   0.0000       3.244861        88.2972 
 878   0.0000       3.250719        88.4566 
 879   0.0000       3.253403        88.5296 
 880   0.0000       3.267600        88.9159 
 881   0.0000       3.274413        89.1013 
 882   0.0000       3.277900        89.1962 
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 888   0.0000       3.311141        90.1007 
 889   0.0000       3.313351        90.1609 
 890   0.0000       3.314567        90.1940 
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 936   0.0000       3.481570        94.7383 
 937   0.0000       3.482795        94.7717 
 938   0.0000       3.488838        94.9361 
 939   0.0000       3.494996        95.1037 
 940   0.0000       3.502410        95.3054 
 941   0.0000       3.506185        95.4081 
 942   0.0000       3.512546        95.5812 
 943   0.0000       3.515694        95.6669 
 944   0.0000       3.523910        95.8905 
 945   0.0000       3.530076        96.0582 
 946   0.0000       3.531083        96.0856 
 947   0.0000       3.542308        96.3911 
 948   0.0000       3.546665        96.5097 
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 950   0.0000       3.553980        96.7087 
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 957   0.0000       3.580044        97.4180 
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 964   0.0000       3.601615        98.0049 
 965   0.0000       3.603371        98.0527 
 966   0.0000       3.604764        98.0906 
 967   0.0000       3.608415        98.1900 
 968   0.0000       3.612601        98.3039 
 969   0.0000       3.613586        98.3307 
 970   0.0000       3.615327        98.3780 
 971   0.0000       3.618041        98.4519 
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 973   0.0000       3.632854        98.8550 
 974   0.0000       3.634986        98.9130 
 975   0.0000       3.635301        98.9216 
 976   0.0000       3.640261        99.0565 
 977   0.0000       3.640922        99.0745 
 978   0.0000       3.645069        99.1874 
 979   0.0000       3.646926        99.2379 
 980   0.0000       3.652965        99.4022 
 981   0.0000       3.653741        99.4234 
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 983   0.0000       3.664465        99.7151 
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 986   0.0000       3.669720        99.8582 
 987   0.0000       3.670487        99.8790 
 988   0.0000       3.675029       100.0026 
 989   0.0000       3.677056       100.0578 
 990   0.0000       3.685632       100.2912 
 991   0.0000       3.687732       100.3483 
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 996   0.0000       3.705135       100.8219 
 997   0.0000       3.708226       100.9059 
 998   0.0000       3.711587       100.9974 
 999   0.0000       3.718283       101.1796 
 1000   0.0000       3.724772       101.3562 
 1001   0.0000       3.732312       101.5614 
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 1003   0.0000       3.742096       101.8276 
 1004   0.0000       3.745505       101.9204 
 1005   0.0000       3.747602       101.9774 
 1006   0.0000       3.750271       102.0501 
 1007   0.0000       3.752111       102.1001 
 1008   0.0000       3.754098       102.1542 
 1009   0.0000       3.760928       102.3400 
 1010   0.0000       3.764287       102.4315 
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 1019   0.0000       3.801424       103.4420 
 1020   0.0000       3.804587       103.5281 
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 1022   0.0000       3.811658       103.7205 
 1023   0.0000       3.813312       103.7655 
 1024   0.0000       3.817839       103.8887 
 1025   0.0000       3.822826       104.0244 
 1026   0.0000       3.824350       104.0658 
 1027   0.0000       3.829126       104.1958 
 1028   0.0000       3.834205       104.3340 
 1029   0.0000       3.844064       104.6023 
 1030   0.0000       3.844506       104.6143 
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 1032   0.0000       3.860138       105.0397 
 1033   0.0000       3.863776       105.1387 
 1034   0.0000       3.865501       105.1856 
 1035   0.0000       3.871936       105.3607 
 1036   0.0000       3.875226       105.4503 
 1037   0.0000       3.879888       105.5771 
 1038   0.0000       3.884076       105.6911 
 1039   0.0000       3.885374       105.7264 
 1040   0.0000       3.887649       105.7883 
 1041   0.0000       3.897559       106.0580 
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 1043   0.0000       3.910144       106.4004 
 1044   0.0000       3.917283       106.5947 
 1045   0.0000       3.921631       106.7130 
 1046   0.0000       3.925421       106.8161 
 1047   0.0000       3.934468       107.0623 
 1048   0.0000       3.938847       107.1815 
 1049   0.0000       3.952386       107.5499 
 1050   0.0000       3.966885       107.9444 
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 1052   0.0000       3.980261       108.3084 
 1053   0.0000       3.985306       108.4457 
 1054   0.0000       3.993769       108.6760 
 1055   0.0000       4.008001       109.0633 
 1056   0.0000       4.008344       109.0726 
 1057   0.0000       4.009972       109.1169 
 1058   0.0000       4.013393       109.2100 
 1059   0.0000       4.016428       109.2926 
 1060   0.0000       4.034816       109.7929 
 1061   0.0000       4.035569       109.8134 
 1062   0.0000       4.038027       109.8803 
 1063   0.0000       4.050014       110.2065 
 1064   0.0000       4.053891       110.3120 
 1065   0.0000       4.058846       110.4468 
 1066   0.0000       4.060103       110.4810 
 1067   0.0000       4.063788       110.5813 
 1068   0.0000       4.070969       110.7767 
 1069   0.0000       4.105381       111.7131 
 1070   0.0000       4.108852       111.8076 
 1071   0.0000       4.121559       112.1533 
 1072   0.0000       4.124984       112.2465 
 1073   0.0000       4.136199       112.5517 
 1074   0.0000       4.136415       112.5576 
 1075   0.0000       4.137782       112.5948 
 1076   0.0000       4.143663       112.7548 
 1077   0.0000       4.144846       112.7870 
 1078   0.0000       4.150921       112.9523 
 1079   0.0000       4.157556       113.1329 
 1080   0.0000       4.162180       113.2587 
 1081   0.0000       4.162976       113.2803 
 1082   0.0000       4.168910       113.4418 
 1083   0.0000       4.171137       113.5024 
 1084   0.0000       4.174994       113.6074 
 1085   0.0000       4.176699       113.6538 
 1086   0.0000       4.178453       113.7015 
 1087   0.0000       4.189293       113.9965 
 1088   0.0000       4.190441       114.0277 
 1089   0.0000       4.195269       114.1591 
 1090   0.0000       4.199932       114.2859 
 1091   0.0000       4.208713       114.5249 
 1092   0.0000       4.213188       114.6467 
 1093   0.0000       4.215703       114.7151 
 1094   0.0000       4.224996       114.9680 
 1095   0.0000       4.233465       115.1984 
 1096   0.0000       4.234387       115.2235 
 1097   0.0000       4.237693       115.3135 
 1098   0.0000       4.240675       115.3946 
 1099   0.0000       4.244312       115.4936 
 1100   0.0000       4.246568       115.5550 
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 1103   0.0000       4.257742       115.8591 
 1104   0.0000       4.261056       115.9492 
 1105   0.0000       4.269338       116.1746 
 1106   0.0000       4.275728       116.3485 
 1107   0.0000       4.276471       116.3687 
 1108   0.0000       4.278180       116.4152 
 1109   0.0000       4.282034       116.5201 
 1110   0.0000       4.285447       116.6129 
 1111   0.0000       4.287490       116.6685 
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 1113   0.0000       4.291973       116.7905 
 1114   0.0000       4.300513       117.0229 
 1115   0.0000       4.302038       117.0644 
 1116   0.0000       4.309837       117.2766 
 1117   0.0000       4.314809       117.4119 
 1118   0.0000       4.325074       117.6913 
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 1120   0.0000       4.335143       117.9652 
 1121   0.0000       4.344909       118.2310 
 1122   0.0000       4.346730       118.2805 
 1123   0.0000       4.347237       118.2943 
 1124   0.0000       4.350236       118.3759 
 1125   0.0000       4.358757       118.6078 
 1126   0.0000       4.362437       118.7079 
 1127   0.0000       4.367261       118.8392 
 1128   0.0000       4.368367       118.8693 
 1129   0.0000       4.378305       119.1397 
 1130   0.0000       4.383836       119.2902 
 1131   0.0000       4.387501       119.3900 
 1132   0.0000       4.388738       119.4236 
 1133   0.0000       4.396836       119.6440 
 1134   0.0000       4.405341       119.8754 
 1135   0.0000       4.418230       120.2262 
 1136   0.0000       4.426573       120.4532 
 1137   0.0000       4.439512       120.8053 
 1138   0.0000       4.445713       120.9740 
 1139   0.0000       4.450268       121.0980 
 1140   0.0000       4.455904       121.2513 
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 1142   0.0000       4.461531       121.4044 
 1143   0.0000       4.473025       121.7172 
 1144   0.0000       4.475664       121.7890 
 1145   0.0000       4.481001       121.9342 
 1146   0.0000       4.496178       122.3472 
 1147   0.0000       4.504797       122.5817 
 1148   0.0000       4.505577       122.6030 
 1149   0.0000       4.517770       122.9348 
 1150   0.0000       4.521590       123.0387 
 1151   0.0000       4.534661       123.3944 
 1152   0.0000       4.538090       123.4877 
 1153   0.0000       4.545003       123.6758 
 1154   0.0000       4.546898       123.7274 
 1155   0.0000       4.549357       123.7943 
 1156   0.0000       4.561406       124.1222 
 1157   0.0000       4.562365       124.1483 
 1158   0.0000       4.564239       124.1993 
 1159   0.0000       4.569828       124.3513 
 1160   0.0000       4.576567       124.5347 
 1161   0.0000       4.579582       124.6168 
 1162   0.0000       4.585012       124.7645 
 1163   0.0000       4.596208       125.0692 
 1164   0.0000       4.604526       125.2955 
 1165   0.0000       4.607647       125.3805 
 1166   0.0000       4.618094       125.6647 
 1167   0.0000       4.621118       125.7470 
 1168   0.0000       4.626317       125.8885 
 1169   0.0000       4.632289       126.0510 
 1170   0.0000       4.645817       126.4191 
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 1173   0.0000       4.668844       127.0457 
 1174   0.0000       4.682084       127.4060 
 1175   0.0000       4.692031       127.6767 
 1176   0.0000       4.693521       127.7172 
 1177   0.0000       4.700083       127.8958 
 1178   0.0000       4.700343       127.9028 
 1179   0.0000       4.704037       128.0034 
 1180   0.0000       4.709338       128.1476 
 1181   0.0000       4.711427       128.2044 
 1182   0.0000       4.737796       128.9220 
 1183   0.0000       4.743383       129.0740 
 1184   0.0000       4.746113       129.1483 
 1185   0.0000       4.751888       129.3054 
 1186   0.0000       4.769749       129.7915 
 1187   0.0000       4.773273       129.8874 
 1188   0.0000       4.779962       130.0694 
 1189   0.0000       4.786623       130.2506 
 1190   0.0000       4.795783       130.4999 
 1191   0.0000       4.799745       130.6077 
 1192   0.0000       4.801135       130.6455 
 1193   0.0000       4.810926       130.9119 
 1194   0.0000       4.813523       130.9826 
 1195   0.0000       4.822850       131.2364 
 1196   0.0000       4.845628       131.8562 
 1197   0.0000       4.851455       132.0148 
 1198   0.0000       4.856395       132.1492 
 1199   0.0000       4.857962       132.1919 
 1200   0.0000       4.864706       132.3754 
 1201   0.0000       4.874612       132.6449 
 1202   0.0000       4.885398       132.9384 
 1203   0.0000       4.918761       133.8463 
 1204   0.0000       4.930556       134.1673 
 1205   0.0000       4.933763       134.2545 
 1206   0.0000       4.939776       134.4181 
 1207   0.0000       4.991908       135.8367 
 1208   0.0000       5.003373       136.1487 
 1209   0.0000       5.010795       136.3507 
 1210   0.0000       5.012151       136.3876 
 1211   0.0000       5.024085       136.7123 
 1212   0.0000       5.061807       137.7388 
 1213   0.0000       5.065296       137.8337 
 1214   0.0000       5.065769       137.8466 
 1215   0.0000       5.084720       138.3623 
 1216   0.0000       5.089517       138.4928 
 1217   0.0000       5.113339       139.1410 
 1218   0.0000       5.123780       139.4251 
 1219   0.0000       5.132732       139.6687 
 1220   0.0000       5.136759       139.7783 
 1221   0.0000       5.154482       140.2606 
 1222   0.0000       5.159663       140.4016 
 1223   0.0000       5.164503       140.5333 
 1224   0.0000       5.172667       140.7554 
 1225   0.0000       5.194725       141.3557 
 1226   0.0000       5.194949       141.3618 
 1227   0.0000       5.199112       141.4750 
 1228   0.0000       5.206334       141.6715 
 1229   0.0000       5.208453       141.7292 
 1230   0.0000       5.212908       141.8504 
 1231   0.0000       5.229593       142.3045 
 1232   0.0000       5.236827       142.5013 
 1233   0.0000       5.241962       142.6410 
 1234   0.0000       5.244595       142.7127 
 1235   0.0000       5.246040       142.7520 
 1236   0.0000       5.254232       142.9749 
 1237   0.0000       5.257266       143.0575 
 1238   0.0000       5.259952       143.1306 
 1239   0.0000       5.274447       143.5250 
 1240   0.0000       5.278515       143.6357 
 1241   0.0000       5.293571       144.0454 
 1242   0.0000       5.300242       144.2269 
 1243   0.0000       5.302714       144.2942 
 1244   0.0000       5.326002       144.9279 
 1245   0.0000       5.354042       145.6909 
 1246   0.0000       5.358304       145.8069 
 1247   0.0000       5.363185       145.9397 
 1248   0.0000       5.371991       146.1793 
 1249   0.0000       5.382873       146.4754 
 1250   0.0000       5.397647       146.8774 
 1251   0.0000       5.403968       147.0494 
 1252   0.0000       5.406734       147.1247 
 1253   0.0000       5.410641       147.2310 
 1254   0.0000       5.416941       147.4025 
 1255   0.0000       5.419386       147.4690 
 1256   0.0000       5.423000       147.5673 
 1257   0.0000       5.442397       148.0951 
 1258   0.0000       5.463545       148.6706 
 1259   0.0000       5.470185       148.8513 
 1260   0.0000      23.242856       632.4703 
 1261   0.0000      23.262734       633.0112 
 1262   0.0000      23.276841       633.3950 
 1263   0.0000      23.334929       634.9757 
 1264   0.0000      23.355886       635.5460 
 1265   0.0000      23.370998       635.9572 
 1266   0.0000      23.504941       639.6020 
 1267   0.0000      23.532672       640.3566 
 1268   0.0000      23.556830       641.0139 
 1269   0.0000      23.564695       641.2280 
 1270   0.0000      23.574147       641.4852 
 1271   0.0000      23.581460       641.6841 
 1272   0.0000      23.592895       641.9953 
 1273   0.0000      23.596145       642.0837 
 1274   0.0000      23.613426       642.5540 
 1275   0.0000      23.615563       642.6121 
 1276   0.0000      23.623002       642.8146 
 1277   0.0000      23.630778       643.0262 
 1278   0.0000      23.633263       643.0938 
 1279   0.0000      23.641037       643.3053 
 1280   0.0000      23.649952       643.5479 
 1281   0.0000      23.658746       643.7872 
 1282   0.0000      23.667332       644.0208 
 1283   0.0000      23.676213       644.2625 
 1284   0.0000      23.686430       644.5405 
 1285   0.0000      23.724252       645.5697 
 1286   0.0000      23.731965       645.7796 
 1287   0.0000      23.740037       645.9992 
 1288   0.0000      23.767066       646.7347 
 1289   0.0000      23.778669       647.0505 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.133695
   1 C :   -0.185696
   2 C :   -0.156093
   3 C :   -0.165188
   4 C :   -0.184320
   5 H :    0.079192
   6 H :    0.082397
   7 H :    0.085126
   8 H :    0.081162
   9 H :    0.088556
  10 H :    0.078294
  11 H :    0.072678
  12 H :    0.091429
  13 H :    0.083327
  14 H :    0.083247
  15 C :   -0.173401
  16 C :   -0.109284
  17 C :   -0.208261
  18 C :   -0.138273
  19 C :   -0.211788
  20 H :    0.081236
  21 H :    0.092086
  22 H :    0.086119
  23 H :    0.074118
  24 H :    0.061358
  25 H :    0.094402
  26 H :    0.101398
  27 H :    0.077354
  28 H :    0.087541
  29 H :    0.086354
  30 C :   -0.132297
  31 C :   -0.203990
  32 C :   -0.127492
  33 C :   -0.170087
  34 C :   -0.183050
  35 H :    0.078768
  36 H :    0.083830
  37 H :    0.082402
  38 H :    0.087314
  39 H :    0.084552
  40 H :    0.075322
  41 H :    0.080460
  42 H :    0.082208
  43 H :    0.083296
  44 H :    0.077988
  45 C :   -0.171593
  46 C :   -0.147072
  47 C :   -0.148152
  48 C :   -0.186572
  49 C :   -0.142454
  50 H :    0.092945
  51 H :    0.078369
  52 H :    0.080163
  53 H :    0.086968
  54 H :    0.077488
  55 H :    0.075830
  56 H :    0.069331
  57 H :    0.087339
  58 H :    0.091579
  59 H :    0.055127
  60 C :   -0.207124
  61 C :   -0.125268
  62 C :   -0.177562
  63 C :   -0.151375
  64 C :   -0.122789
  65 H :    0.100468
  66 H :    0.063891
  67 H :    0.067901
  68 H :    0.090386
  69 H :    0.088699
  70 H :    0.067795
  71 H :    0.089467
  72 H :    0.061485
  73 H :    0.076406
  74 H :    0.079447
  75 C :   -0.191015
  76 C :   -0.165119
  77 C :   -0.165094
  78 C :   -0.111844
  79 C :   -0.171655
  80 H :    0.079381
  81 H :    0.075114
  82 H :    0.082609
  83 H :    0.079201
  84 H :    0.082818
  85 H :    0.083329
  86 H :    0.076838
  87 H :    0.088203
  88 H :    0.091916
  89 H :    0.063597
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.233994
   1 C :   -0.233459
   2 C :   -0.226901
   3 C :   -0.235285
   4 C :   -0.237921
   5 H :    0.121180
   6 H :    0.109201
   7 H :    0.117799
   8 H :    0.119297
   9 H :    0.117531
  10 H :    0.112464
  11 H :    0.123737
  12 H :    0.109915
  13 H :    0.118555
  14 H :    0.117301
  15 C :   -0.247078
  16 C :   -0.242767
  17 C :   -0.240669
  18 C :   -0.229498
  19 C :   -0.245540
  20 H :    0.116505
  21 H :    0.119010
  22 H :    0.126879
  23 H :    0.129005
  24 H :    0.110352
  25 H :    0.117873
  26 H :    0.114859
  27 H :    0.123301
  28 H :    0.121745
  29 H :    0.123624
  30 C :   -0.223072
  31 C :   -0.240547
  32 C :   -0.233757
  33 C :   -0.243877
  34 C :   -0.228320
  35 H :    0.115989
  36 H :    0.110511
  37 H :    0.119595
  38 H :    0.119271
  39 H :    0.128025
  40 H :    0.117515
  41 H :    0.119933
  42 H :    0.113224
  43 H :    0.109386
  44 H :    0.115925
  45 C :   -0.224511
  46 C :   -0.236274
  47 C :   -0.251561
  48 C :   -0.256948
  49 C :   -0.249288
  50 H :    0.120165
  51 H :    0.121237
  52 H :    0.121829
  53 H :    0.130629
  54 H :    0.111663
  55 H :    0.126137
  56 H :    0.124896
  57 H :    0.125929
  58 H :    0.117116
  59 H :    0.120543
  60 C :   -0.261036
  61 C :   -0.244270
  62 C :   -0.231372
  63 C :   -0.230590
  64 C :   -0.245245
  65 H :    0.123148
  66 H :    0.127018
  67 H :    0.127378
  68 H :    0.120023
  69 H :    0.119196
  70 H :    0.113721
  71 H :    0.115849
  72 H :    0.129548
  73 H :    0.115865
  74 H :    0.121347
  75 C :   -0.246481
  76 C :   -0.259693
  77 C :   -0.252089
  78 C :   -0.244655
  79 C :   -0.238965
  80 H :    0.115431
  81 H :    0.122981
  82 H :    0.125675
  83 H :    0.125841
  84 H :    0.129855
  85 H :    0.131095
  86 H :    0.112731
  87 H :    0.132811
  88 H :    0.120885
  89 H :    0.125616

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767743  s :     2.767743
      pz      :     1.014378  p :     3.039458
      px      :     1.009039
      py      :     1.016041
      dz2     :     0.049997  d :     0.386810
      dxz     :     0.097353
      dyz     :     0.088937
      dx2y2   :     0.062748
      dxy     :     0.087775
      f0      :     0.005583  f :     0.039983
      f+1     :     0.005461
      f-1     :     0.005570
      f+2     :     0.004894
      f-2     :     0.006133
      f+3     :     0.006629
      f-3     :     0.005712
  1 C s       :     2.791880  s :     2.791880
      pz      :     1.015096  p :     3.026041
      px      :     1.003736
      py      :     1.007209
      dz2     :     0.085720  d :     0.378001
      dxz     :     0.065084
      dyz     :     0.049950
      dx2y2   :     0.091362
      dxy     :     0.085885
      f0      :     0.004874  f :     0.037537
      f+1     :     0.005418
      f-1     :     0.002065
      f+2     :     0.005156
      f-2     :     0.007138
      f+3     :     0.007376
      f-3     :     0.005509
  2 C s       :     2.799199  s :     2.799199
      pz      :     1.012567  p :     3.029004
      px      :     1.005181
      py      :     1.011256
      dz2     :     0.081037  d :     0.363780
      dxz     :     0.043462
      dyz     :     0.098899
      dx2y2   :     0.061349
      dxy     :     0.079032
      f0      :     0.005106  f :     0.034918
      f+1     :     0.006221
      f-1     :     0.004437
      f+2     :     0.004352
      f-2     :     0.005109
      f+3     :     0.003622
      f-3     :     0.006072
  3 C s       :     2.789166  s :     2.789166
      pz      :     1.003434  p :     3.028198
      px      :     1.008173
      py      :     1.016590
      dz2     :     0.074214  d :     0.380851
      dxz     :     0.087191
      dyz     :     0.064579
      dx2y2   :     0.069429
      dxy     :     0.085439
      f0      :     0.005505  f :     0.037070
      f+1     :     0.005722
      f-1     :     0.005028
      f+2     :     0.005796
      f-2     :     0.004967
      f+3     :     0.004849
      f-3     :     0.005203
  4 C s       :     2.777243  s :     2.777243
      pz      :     1.016171  p :     3.033072
      px      :     1.006669
      py      :     1.010232
      dz2     :     0.098145  d :     0.388462
      dxz     :     0.069839
      dyz     :     0.041288
      dx2y2   :     0.094259
      dxy     :     0.084930
      f0      :     0.004643  f :     0.039145
      f+1     :     0.004595
      f-1     :     0.005161
      f+2     :     0.007758
      f-2     :     0.003945
      f+3     :     0.006369
      f-3     :     0.006674
  5 H s       :     0.819613  s :     0.819613
      pz      :     0.022249  p :     0.059207
      px      :     0.021296
      py      :     0.015662
  6 H s       :     0.821035  s :     0.821035
      pz      :     0.022619  p :     0.069764
      px      :     0.019955
      py      :     0.027190
  7 H s       :     0.825314  s :     0.825314
      pz      :     0.015029  p :     0.056887
      px      :     0.012536
      py      :     0.029322
  8 H s       :     0.821334  s :     0.821334
      pz      :     0.033102  p :     0.059369
      px      :     0.014270
      py      :     0.011997
  9 H s       :     0.824649  s :     0.824649
      pz      :     0.011195  p :     0.057820
      px      :     0.028392
      py      :     0.018233
 10 H s       :     0.824281  s :     0.824281
      pz      :     0.026282  p :     0.063255
      px      :     0.013913
      py      :     0.023060
 11 H s       :     0.820605  s :     0.820605
      pz      :     0.020907  p :     0.055657
      px      :     0.015127
      py      :     0.019624
 12 H s       :     0.826530  s :     0.826530
      pz      :     0.014051  p :     0.063555
      px      :     0.017123
      py      :     0.032381
 13 H s       :     0.820140  s :     0.820140
      pz      :     0.032847  p :     0.061305
      px      :     0.014231
      py      :     0.014228
 14 H s       :     0.824040  s :     0.824040
      pz      :     0.013044  p :     0.058659
      px      :     0.014767
      py      :     0.030848
 15 C s       :     2.784745  s :     2.784745
      pz      :     1.011026  p :     3.039866
      px      :     1.020239
      py      :     1.008602
      dz2     :     0.097798  d :     0.384233
      dxz     :     0.033840
      dyz     :     0.091944
      dx2y2   :     0.097448
      dxy     :     0.063202
      f0      :     0.004263  f :     0.038234
      f+1     :     0.004527
      f-1     :     0.006414
      f+2     :     0.004610
      f-2     :     0.007349
      f+3     :     0.005769
      f-3     :     0.005301
 16 C s       :     2.799325  s :     2.799325
      pz      :     1.006351  p :     3.022723
      px      :     1.011272
      py      :     1.005100
      dz2     :     0.063418  d :     0.382987
      dxz     :     0.107109
      dyz     :     0.077197
      dx2y2   :     0.084640
      dxy     :     0.050624
      f0      :     0.006472  f :     0.037733
      f+1     :     0.005695
      f-1     :     0.004232
      f+2     :     0.005878
      f-2     :     0.005756
      f+3     :     0.005141
      f-3     :     0.004559
 17 C s       :     2.794669  s :     2.794669
      pz      :     1.014717  p :     3.036787
      px      :     1.020497
      py      :     1.001572
      dz2     :     0.103500  d :     0.372312
      dxz     :     0.046253
      dyz     :     0.052407
      dx2y2   :     0.076320
      dxy     :     0.093832
      f0      :     0.004107  f :     0.036902
      f+1     :     0.005049
      f-1     :     0.003448
      f+2     :     0.007819
      f-2     :     0.005066
      f+3     :     0.004602
      f-3     :     0.006811
 18 C s       :     2.793074  s :     2.793074
      pz      :     1.015462  p :     3.036305
      px      :     1.018263
      py      :     1.002581
      dz2     :     0.063396  d :     0.364096
      dxz     :     0.056341
      dyz     :     0.094103
      dx2y2   :     0.093953
      dxy     :     0.056303
      f0      :     0.003749  f :     0.036023
      f+1     :     0.004327
      f-1     :     0.006656
      f+2     :     0.004922
      f-2     :     0.005517
      f+3     :     0.006865
      f-3     :     0.003989
 19 C s       :     2.797503  s :     2.797503
      pz      :     1.012442  p :     3.024436
      px      :     1.010726
      py      :     1.001267
      dz2     :     0.061314  d :     0.386345
      dxz     :     0.073211
      dyz     :     0.086679
      dx2y2   :     0.060083
      dxy     :     0.105057
      f0      :     0.004454  f :     0.037255
      f+1     :     0.004745
      f-1     :     0.005954
      f+2     :     0.003834
      f-2     :     0.005646
      f+3     :     0.005180
      f-3     :     0.007443
 20 H s       :     0.821137  s :     0.821137
      pz      :     0.013515  p :     0.062358
      px      :     0.034787
      py      :     0.014056
 21 H s       :     0.823822  s :     0.823822
      pz      :     0.030974  p :     0.057169
      px      :     0.013118
      py      :     0.013077
 22 H s       :     0.819899  s :     0.819899
      pz      :     0.013772  p :     0.053223
      px      :     0.012332
      py      :     0.027119
 23 H s       :     0.818115  s :     0.818115
      pz      :     0.020626  p :     0.052880
      px      :     0.022196
      py      :     0.010059
 24 H s       :     0.829370  s :     0.829370
      pz      :     0.013086  p :     0.060278
      px      :     0.027835
      py      :     0.019358
 25 H s       :     0.824722  s :     0.824722
      pz      :     0.033000  p :     0.057405
      px      :     0.012456
      py      :     0.011948
 26 H s       :     0.823353  s :     0.823353
      pz      :     0.014302  p :     0.061787
      px      :     0.034103
      py      :     0.013383
 27 H s       :     0.817056  s :     0.817056
      pz      :     0.026164  p :     0.059643
      px      :     0.013699
      py      :     0.019780
 28 H s       :     0.825818  s :     0.825818
      pz      :     0.023203  p :     0.052438
      px      :     0.013568
      py      :     0.015666
 29 H s       :     0.821167  s :     0.821167
      pz      :     0.013235  p :     0.055210
      px      :     0.022800
      py      :     0.019175
 30 C s       :     2.786386  s :     2.786386
      pz      :     1.032069  p :     3.034129
      px      :     1.000041
      py      :     1.002020
      dz2     :     0.048140  d :     0.365588
      dxz     :     0.085108
      dyz     :     0.060325
      dx2y2   :     0.084371
      dxy     :     0.087644
      f0      :     0.004330  f :     0.036969
      f+1     :     0.003754
      f-1     :     0.003627
      f+2     :     0.005246
      f-2     :     0.004021
      f+3     :     0.008131
      f-3     :     0.007859
 31 C s       :     2.786558  s :     2.786558
      pz      :     1.026504  p :     3.033743
      px      :     0.994643
      py      :     1.012596
      dz2     :     0.045120  d :     0.382363
      dxz     :     0.067965
      dyz     :     0.080040
      dx2y2   :     0.092123
      dxy     :     0.097115
      f0      :     0.003916  f :     0.037883
      f+1     :     0.003621
      f-1     :     0.003876
      f+2     :     0.004162
      f-2     :     0.005984
      f+3     :     0.006928
      f-3     :     0.009397
 32 C s       :     2.782602  s :     2.782602
      pz      :     1.026682  p :     3.034525
      px      :     0.997089
      py      :     1.010755
      dz2     :     0.041824  d :     0.378245
      dxz     :     0.076035
      dyz     :     0.075801
      dx2y2   :     0.095350
      dxy     :     0.089236
      f0      :     0.003208  f :     0.038385
      f+1     :     0.005244
      f-1     :     0.004402
      f+2     :     0.004417
      f-2     :     0.004155
      f+3     :     0.007563
      f-3     :     0.009396
 33 C s       :     2.776648  s :     2.776648
      pz      :     1.024094  p :     3.032049
      px      :     1.003570
      py      :     1.004386
      dz2     :     0.049980  d :     0.394925
      dxz     :     0.089238
      dyz     :     0.066934
      dx2y2   :     0.088814
      dxy     :     0.099959
      f0      :     0.004300  f :     0.040254
      f+1     :     0.003618
      f-1     :     0.003444
      f+2     :     0.005258
      f-2     :     0.006510
      f+3     :     0.008725
      f-3     :     0.008399
 34 C s       :     2.786437  s :     2.786437
      pz      :     1.038075  p :     3.029613
      px      :     0.993894
      py      :     0.997644
      dz2     :     0.038079  d :     0.375782
      dxz     :     0.054309
      dyz     :     0.100065
      dx2y2   :     0.092865
      dxy     :     0.090464
      f0      :     0.002899  f :     0.036488
      f+1     :     0.004115
      f-1     :     0.004765
      f+2     :     0.005390
      f-2     :     0.004115
      f+3     :     0.009174
      f-3     :     0.006029
 35 H s       :     0.823218  s :     0.823218
      pz      :     0.031003  p :     0.060793
      px      :     0.015444
      py      :     0.014346
 36 H s       :     0.825540  s :     0.825540
      pz      :     0.025467  p :     0.063950
      px      :     0.024316
      py      :     0.014166
 37 H s       :     0.822060  s :     0.822060
      pz      :     0.022785  p :     0.058345
      px      :     0.017983
      py      :     0.017576
 38 H s       :     0.822573  s :     0.822573
      pz      :     0.029260  p :     0.058156
      px      :     0.012761
      py      :     0.016134
 39 H s       :     0.820574  s :     0.820574
      pz      :     0.024215  p :     0.051401
      px      :     0.010724
      py      :     0.016462
 40 H s       :     0.814158  s :     0.814158
      pz      :     0.028547  p :     0.068327
      px      :     0.021943
      py      :     0.017837
 41 H s       :     0.824802  s :     0.824802
      pz      :     0.028825  p :     0.055265
      px      :     0.014961
      py      :     0.011479
 42 H s       :     0.821770  s :     0.821770
      pz      :     0.024330  p :     0.065006
      px      :     0.023860
      py      :     0.016817
 43 H s       :     0.826164  s :     0.826164
      pz      :     0.027327  p :     0.064450
      px      :     0.014321
      py      :     0.022802
 44 H s       :     0.824765  s :     0.824765
      pz      :     0.026103  p :     0.059309
      px      :     0.012573
      py      :     0.020633
 45 C s       :     2.787849  s :     2.787849
      pz      :     1.003154  p :     3.026537
      px      :     1.006043
      py      :     1.017340
      dz2     :     0.082648  d :     0.372512
      dxz     :     0.091081
      dyz     :     0.071806
      dx2y2   :     0.096786
      dxy     :     0.030190
      f0      :     0.008115  f :     0.037613
      f+1     :     0.004901
      f-1     :     0.004879
      f+2     :     0.004968
      f-2     :     0.007368
      f+3     :     0.003559
      f-3     :     0.003823
 46 C s       :     2.779647  s :     2.779647
      pz      :     1.003856  p :     3.021111
      px      :     1.005768
      py      :     1.011487
      dz2     :     0.071538  d :     0.394381
      dxz     :     0.072264
      dyz     :     0.097804
      dx2y2   :     0.063127
      dxy     :     0.089648
      f0      :     0.006184  f :     0.041134
      f+1     :     0.005651
      f-1     :     0.006102
      f+2     :     0.004904
      f-2     :     0.006622
      f+3     :     0.004914
      f-3     :     0.006757
 47 C s       :     2.757418  s :     2.757418
      pz      :     1.009554  p :     3.031410
      px      :     1.018338
      py      :     1.003518
      dz2     :     0.090137  d :     0.418844
      dxz     :     0.114448
      dyz     :     0.058615
      dx2y2   :     0.093059
      dxy     :     0.062586
      f0      :     0.006864  f :     0.043889
      f+1     :     0.006338
      f-1     :     0.007881
      f+2     :     0.006158
      f-2     :     0.006011
      f+3     :     0.006234
      f-3     :     0.004402
 48 C s       :     2.775304  s :     2.775304
      pz      :     1.003525  p :     3.011467
      px      :     0.998498
      py      :     1.009445
      dz2     :     0.090874  d :     0.425800
      dxz     :     0.073433
      dyz     :     0.108912
      dx2y2   :     0.078014
      dxy     :     0.074567
      f0      :     0.007406  f :     0.044376
      f+1     :     0.008674
      f-1     :     0.005766
      f+2     :     0.006605
      f-2     :     0.005192
      f+3     :     0.003808
      f-3     :     0.006925
 49 C s       :     2.771620  s :     2.771620
      pz      :     0.996430  p :     3.034665
      px      :     1.013001
      py      :     1.025233
      dz2     :     0.067151  d :     0.401854
      dxz     :     0.100054
      dyz     :     0.079613
      dx2y2   :     0.066753
      dxy     :     0.088283
      f0      :     0.004629  f :     0.041149
      f+1     :     0.007179
      f-1     :     0.005427
      f+2     :     0.005490
      f-2     :     0.006761
      f+3     :     0.007073
      f-3     :     0.004590
 50 H s       :     0.822631  s :     0.822631
      pz      :     0.015059  p :     0.057205
      px      :     0.030069
      py      :     0.012077
 51 H s       :     0.819145  s :     0.819145
      pz      :     0.014239  p :     0.059618
      px      :     0.013107
      py      :     0.032272
 52 H s       :     0.816388  s :     0.816388
      pz      :     0.025241  p :     0.061783
      px      :     0.016750
      py      :     0.019792
 53 H s       :     0.819331  s :     0.819331
      pz      :     0.010869  p :     0.050040
      px      :     0.022588
      py      :     0.016583
 54 H s       :     0.820456  s :     0.820456
      pz      :     0.026019  p :     0.067881
      px      :     0.025787
      py      :     0.016076
 55 H s       :     0.816771  s :     0.816771
      pz      :     0.013479  p :     0.057092
      px      :     0.013135
      py      :     0.030478
 56 H s       :     0.823161  s :     0.823161
      pz      :     0.011150  p :     0.051943
      px      :     0.026095
      py      :     0.014698
 57 H s       :     0.821913  s :     0.821913
      pz      :     0.020769  p :     0.052158
      px      :     0.010878
      py      :     0.020511
 58 H s       :     0.821552  s :     0.821552
      pz      :     0.017151  p :     0.061332
      px      :     0.019931
      py      :     0.024250
 59 H s       :     0.819147  s :     0.819147
      pz      :     0.025771  p :     0.060310
      px      :     0.017186
      py      :     0.017353
 60 C s       :     2.774403  s :     2.774403
      pz      :     1.008353  p :     3.021455
      px      :     1.017045
      py      :     0.996057
      dz2     :     0.093196  d :     0.420843
      dxz     :     0.113515
      dyz     :     0.055557
      dx2y2   :     0.099466
      dxy     :     0.059109
      f0      :     0.005525  f :     0.044335
      f+1     :     0.007777
      f-1     :     0.006577
      f+2     :     0.004902
      f-2     :     0.008713
      f+3     :     0.004245
      f-3     :     0.006595
 61 C s       :     2.778833  s :     2.778833
      pz      :     1.010092  p :     3.023978
      px      :     1.017943
      py      :     0.995943
      dz2     :     0.098922  d :     0.399771
      dxz     :     0.049152
      dyz     :     0.052459
      dx2y2   :     0.081705
      dxy     :     0.117533
      f0      :     0.004528  f :     0.041689
      f+1     :     0.004599
      f-1     :     0.004979
      f+2     :     0.007300
      f-2     :     0.005963
      f+3     :     0.008403
      f-3     :     0.005917
 62 C s       :     2.775741  s :     2.775741
      pz      :     1.013037  p :     3.032331
      px      :     1.022452
      py      :     0.996843
      dz2     :     0.071393  d :     0.383732
      dxz     :     0.061847
      dyz     :     0.107555
      dx2y2   :     0.099286
      dxy     :     0.043650
      f0      :     0.006899  f :     0.039567
      f+1     :     0.004266
      f-1     :     0.006433
      f+2     :     0.005365
      f-2     :     0.005579
      f+3     :     0.006471
      f-3     :     0.004555
 63 C s       :     2.777556  s :     2.777556
      pz      :     1.004385  p :     3.021733
      px      :     1.007479
      py      :     1.009869
      dz2     :     0.081527  d :     0.390399
      dxz     :     0.094481
      dyz     :     0.048560
      dx2y2   :     0.075342
      dxy     :     0.090488
      f0      :     0.004461  f :     0.040902
      f+1     :     0.006579
      f-1     :     0.005737
      f+2     :     0.005474
      f-2     :     0.006971
      f+3     :     0.007001
      f-3     :     0.004678
 64 C s       :     2.759156  s :     2.759156
      pz      :     1.015804  p :     3.033942
      px      :     1.016203
      py      :     1.001935
      dz2     :     0.085272  d :     0.409154
      dxz     :     0.050504
      dyz     :     0.112186
      dx2y2   :     0.083355
      dxy     :     0.077838
      f0      :     0.005981  f :     0.042993
      f+1     :     0.006794
      f-1     :     0.006015
      f+2     :     0.005516
      f-2     :     0.006930
      f+3     :     0.003735
      f-3     :     0.008022
 65 H s       :     0.823649  s :     0.823649
      pz      :     0.010136  p :     0.053203
      px      :     0.010886
      py      :     0.032181
 66 H s       :     0.817592  s :     0.817592
      pz      :     0.022834  p :     0.055390
      px      :     0.018642
      py      :     0.013914
 67 H s       :     0.812664  s :     0.812664
      pz      :     0.032043  p :     0.059958
      px      :     0.014023
      py      :     0.013891
 68 H s       :     0.821167  s :     0.821167
      pz      :     0.012861  p :     0.058810
      px      :     0.021626
      py      :     0.024323
 69 H s       :     0.824373  s :     0.824373
      pz      :     0.021699  p :     0.056431
      px      :     0.012133
      py      :     0.022598
 70 H s       :     0.819513  s :     0.819513
      pz      :     0.016958  p :     0.066766
      px      :     0.034481
      py      :     0.015327
 71 H s       :     0.821777  s :     0.821777
      pz      :     0.013318  p :     0.062373
      px      :     0.018105
      py      :     0.030950
 72 H s       :     0.817827  s :     0.817827
      pz      :     0.023614  p :     0.052624
      px      :     0.017571
      py      :     0.011440
 73 H s       :     0.817424  s :     0.817424
      pz      :     0.015225  p :     0.066711
      px      :     0.032329
      py      :     0.019157
 74 H s       :     0.818448  s :     0.818448
      pz      :     0.025884  p :     0.060204
      px      :     0.013164
      py      :     0.021157
 75 C s       :     2.767842  s :     2.767842
      pz      :     1.002312  p :     3.023814
      px      :     1.020655
      py      :     1.000847
      dz2     :     0.111421  d :     0.411578
      dxz     :     0.070465
      dyz     :     0.095561
      dx2y2   :     0.060256
      dxy     :     0.073875
      f0      :     0.007792  f :     0.043247
      f+1     :     0.006100
      f-1     :     0.008126
      f+2     :     0.008574
      f-2     :     0.006068
      f+3     :     0.004876
      f-3     :     0.001712
 76 C s       :     2.766361  s :     2.766361
      pz      :     0.993788  p :     3.013125
      px      :     1.004354
      py      :     1.014982
      dz2     :     0.065484  d :     0.434122
      dxz     :     0.104823
      dyz     :     0.104549
      dx2y2   :     0.070794
      dxy     :     0.088472
      f0      :     0.006943  f :     0.046085
      f+1     :     0.003351
      f-1     :     0.011167
      f+2     :     0.006225
      f-2     :     0.006050
      f+3     :     0.004304
      f-3     :     0.008046
 77 C s       :     2.767190  s :     2.767190
      pz      :     1.006068  p :     3.015495
      px      :     1.004319
      py      :     1.005108
      dz2     :     0.102877  d :     0.424068
      dxz     :     0.082166
      dyz     :     0.096794
      dx2y2   :     0.052512
      dxy     :     0.089719
      f0      :     0.006411  f :     0.045336
      f+1     :     0.005976
      f-1     :     0.012295
      f+2     :     0.007183
      f-2     :     0.004937
      f+3     :     0.004730
      f-3     :     0.003804
 78 C s       :     2.752035  s :     2.752035
      pz      :     1.004516  p :     3.020523
      px      :     1.004232
      py      :     1.011775
      dz2     :     0.092221  d :     0.427888
      dxz     :     0.070033
      dyz     :     0.122609
      dx2y2   :     0.085596
      dxy     :     0.057428
      f0      :     0.008468  f :     0.044210
      f+1     :     0.007969
      f-1     :     0.007012
      f+2     :     0.004781
      f-2     :     0.006082
      f+3     :     0.004559
      f-3     :     0.005339
 79 C s       :     2.766244  s :     2.766244
      pz      :     1.003279  p :     3.030692
      px      :     1.018837
      py      :     1.008576
      dz2     :     0.071950  d :     0.399299
      dxz     :     0.058693
      dyz     :     0.109853
      dx2y2   :     0.091060
      dxy     :     0.067742
      f0      :     0.008342  f :     0.042730
      f+1     :     0.005456
      f-1     :     0.006381
      f+2     :     0.003983
      f-2     :     0.008253
      f+3     :     0.004575
      f-3     :     0.005739
 80 H s       :     0.826333  s :     0.826333
      pz      :     0.011814  p :     0.058235
      px      :     0.018628
      py      :     0.027793
 81 H s       :     0.815631  s :     0.815631
      pz      :     0.016374  p :     0.061388
      px      :     0.031029
      py      :     0.013986
 82 H s       :     0.821651  s :     0.821651
      pz      :     0.019795  p :     0.052674
      px      :     0.022103
      py      :     0.010776
 83 H s       :     0.818391  s :     0.818391
      pz      :     0.015964  p :     0.055768
      px      :     0.023208
      py      :     0.016595
 84 H s       :     0.820191  s :     0.820191
      pz      :     0.009933  p :     0.049955
      px      :     0.018938
      py      :     0.021084
 85 H s       :     0.812521  s :     0.812521
      pz      :     0.016090  p :     0.056384
      px      :     0.027582
      py      :     0.012713
 86 H s       :     0.819430  s :     0.819430
      pz      :     0.022421  p :     0.067839
      px      :     0.017310
      py      :     0.028108
 87 H s       :     0.812276  s :     0.812276
      pz      :     0.012462  p :     0.054914
      px      :     0.029361
      py      :     0.013091
 88 H s       :     0.817938  s :     0.817938
      pz      :     0.014509  p :     0.061178
      px      :     0.033467
      py      :     0.013201
 89 H s       :     0.815126  s :     0.815126
      pz      :     0.021224  p :     0.059257
      px      :     0.014964
      py      :     0.023069


                      *****************************
                      * 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      6.1337     6.0000    -0.1337     3.8854     3.8854     0.0000
  1 C      6.1857     6.0000    -0.1857     3.9006     3.9006     0.0000
  2 C      6.1561     6.0000    -0.1561     3.8841     3.8841     0.0000
  3 C      6.1652     6.0000    -0.1652     3.8953     3.8953     0.0000
  4 C      6.1843     6.0000    -0.1843     3.9048     3.9048     0.0000
  5 H      0.9208     1.0000     0.0792     0.9825     0.9825    -0.0000
  6 H      0.9176     1.0000     0.0824     0.9833     0.9833    -0.0000
  7 H      0.9149     1.0000     0.0851     0.9749     0.9749     0.0000
  8 H      0.9188     1.0000     0.0812     0.9787     0.9787     0.0000
  9 H      0.9114     1.0000     0.0886     0.9779     0.9779     0.0000
 10 H      0.9217     1.0000     0.0783     0.9796     0.9796     0.0000
 11 H      0.9273     1.0000     0.0727     0.9777     0.9777     0.0000
 12 H      0.9086     1.0000     0.0914     0.9770     0.9770     0.0000
 13 H      0.9167     1.0000     0.0833     0.9760     0.9760     0.0000
 14 H      0.9168     1.0000     0.0832     0.9761     0.9761     0.0000
 15 C      6.1734     6.0000    -0.1734     3.9001     3.9001    -0.0000
 16 C      6.1093     6.0000    -0.1093     3.8843     3.8843     0.0000
 17 C      6.2083     6.0000    -0.2083     3.8924     3.8924     0.0000
 18 C      6.1383     6.0000    -0.1383     3.8544     3.8544    -0.0000
 19 C      6.2118     6.0000    -0.2118     3.8932     3.8932    -0.0000
 20 H      0.9188     1.0000     0.0812     0.9782     0.9782     0.0000
 21 H      0.9079     1.0000     0.0921     0.9753     0.9753     0.0000
 22 H      0.9139     1.0000     0.0861     0.9755     0.9755     0.0000
 23 H      0.9259     1.0000     0.0741     0.9853     0.9853     0.0000
 24 H      0.9386     1.0000     0.0614     0.9872     0.9872     0.0000
 25 H      0.9056     1.0000     0.0944     0.9702     0.9702     0.0000
 26 H      0.8986     1.0000     0.1014     0.9756     0.9756    -0.0000
 27 H      0.9226     1.0000     0.0774     0.9804     0.9804     0.0000
 28 H      0.9125     1.0000     0.0875     0.9762     0.9762    -0.0000
 29 H      0.9136     1.0000     0.0864     0.9700     0.9700    -0.0000
 30 C      6.1323     6.0000    -0.1323     3.8870     3.8870     0.0000
 31 C      6.2040     6.0000    -0.2040     3.8995     3.8995    -0.0000
 32 C      6.1275     6.0000    -0.1275     3.8706     3.8706     0.0000
 33 C      6.1701     6.0000    -0.1701     3.8901     3.8901     0.0000
 34 C      6.1830     6.0000    -0.1830     3.8865     3.8865    -0.0000
 35 H      0.9212     1.0000     0.0788     0.9787     0.9787     0.0000
 36 H      0.9162     1.0000     0.0838     0.9785     0.9785     0.0000
 37 H      0.9176     1.0000     0.0824     0.9765     0.9765    -0.0000
 38 H      0.9127     1.0000     0.0873     0.9716     0.9716    -0.0000
 39 H      0.9154     1.0000     0.0846     0.9779     0.9779     0.0000
 40 H      0.9247     1.0000     0.0753     0.9990     0.9990     0.0000
 41 H      0.9195     1.0000     0.0805     0.9742     0.9742    -0.0000
 42 H      0.9178     1.0000     0.0822     0.9753     0.9753    -0.0000
 43 H      0.9167     1.0000     0.0833     0.9777     0.9777    -0.0000
 44 H      0.9220     1.0000     0.0780     0.9751     0.9751     0.0000
 45 C      6.1716     6.0000    -0.1716     3.9186     3.9186     0.0000
 46 C      6.1471     6.0000    -0.1471     3.9054     3.9054     0.0000
 47 C      6.1482     6.0000    -0.1482     3.8945     3.8945     0.0000
 48 C      6.1866     6.0000    -0.1866     3.8823     3.8823     0.0000
 49 C      6.1425     6.0000    -0.1425     3.8502     3.8502    -0.0000
 50 H      0.9071     1.0000     0.0929     0.9738     0.9738    -0.0000
 51 H      0.9216     1.0000     0.0784     0.9793     0.9793     0.0000
 52 H      0.9198     1.0000     0.0802     0.9784     0.9784     0.0000
 53 H      0.9130     1.0000     0.0870     0.9756     0.9756    -0.0000
 54 H      0.9225     1.0000     0.0775     0.9810     0.9810     0.0000
 55 H      0.9242     1.0000     0.0758     0.9747     0.9747     0.0000
 56 H      0.9307     1.0000     0.0693     0.9723     0.9723     0.0000
 57 H      0.9127     1.0000     0.0873     0.9703     0.9703     0.0000
 58 H      0.9084     1.0000     0.0916     0.9726     0.9726    -0.0000
 59 H      0.9449     1.0000     0.0551     0.9896     0.9896    -0.0000
 60 C      6.2071     6.0000    -0.2071     3.8800     3.8800    -0.0000
 61 C      6.1253     6.0000    -0.1253     3.8703     3.8703    -0.0000
 62 C      6.1776     6.0000    -0.1776     3.9342     3.9342     0.0000
 63 C      6.1514     6.0000    -0.1514     3.8933     3.8933    -0.0000
 64 C      6.1228     6.0000    -0.1228     3.9197     3.9197    -0.0000
 65 H      0.8995     1.0000     0.1005     0.9765     0.9765    -0.0000
 66 H      0.9361     1.0000     0.0639     0.9732     0.9732     0.0000
 67 H      0.9321     1.0000     0.0679     0.9786     0.9786    -0.0000
 68 H      0.9096     1.0000     0.0904     0.9717     0.9717    -0.0000
 69 H      0.9113     1.0000     0.0887     0.9757     0.9757    -0.0000
 70 H      0.9322     1.0000     0.0678     0.9906     0.9906     0.0000
 71 H      0.9105     1.0000     0.0895     0.9889     0.9889     0.0000
 72 H      0.9385     1.0000     0.0615     0.9784     0.9784     0.0000
 73 H      0.9236     1.0000     0.0764     0.9770     0.9770     0.0000
 74 H      0.9206     1.0000     0.0794     0.9746     0.9746    -0.0000
 75 C      6.1910     6.0000    -0.1910     3.8717     3.8717    -0.0000
 76 C      6.1651     6.0000    -0.1651     3.8726     3.8726    -0.0000
 77 C      6.1651     6.0000    -0.1651     3.9085     3.9085    -0.0000
 78 C      6.1118     6.0000    -0.1118     3.9128     3.9128    -0.0000
 79 C      6.1717     6.0000    -0.1717     3.8934     3.8934    -0.0000
 80 H      0.9206     1.0000     0.0794     0.9743     0.9743    -0.0000
 81 H      0.9249     1.0000     0.0751     0.9798     0.9798    -0.0000
 82 H      0.9174     1.0000     0.0826     0.9734     0.9734     0.0000
 83 H      0.9208     1.0000     0.0792     0.9727     0.9727    -0.0000
 84 H      0.9172     1.0000     0.0828     0.9736     0.9736    -0.0000
 85 H      0.9167     1.0000     0.0833     0.9795     0.9795    -0.0000
 86 H      0.9232     1.0000     0.0768     0.9859     0.9859     0.0000
 87 H      0.9118     1.0000     0.0882     0.9744     0.9744    -0.0000
 88 H      0.9081     1.0000     0.0919     0.9744     0.9744    -0.0000
 89 H      0.9364     1.0000     0.0636     0.9904     0.9904    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9687 B(  0-C ,  4-C ) :   0.9635 B(  0-C ,  5-H ) :   0.9964 
B(  0-C ,  6-H ) :   0.9955 B(  1-C ,  2-C ) :   0.9760 B(  1-C ,  7-H ) :   0.9859 
B(  1-C ,  8-H ) :   0.9909 B(  2-C ,  3-C ) :   0.9713 B(  2-C ,  9-H ) :   0.9834 
B(  2-C , 10-H ) :   0.9893 B(  3-C ,  4-C ) :   0.9776 B(  3-C , 11-H ) :   0.9900 
B(  3-C , 12-H ) :   0.9856 B(  4-C , 13-H ) :   0.9932 B(  4-C , 14-H ) :   0.9893 
B( 15-C , 16-C ) :   0.9792 B( 15-C , 19-C ) :   0.9669 B( 15-C , 20-H ) :   1.0003 
B( 15-C , 21-H ) :   0.9866 B( 16-C , 17-C ) :   0.9668 B( 16-C , 22-H ) :   0.9847 
B( 16-C , 23-H ) :   0.9959 B( 17-C , 18-C ) :   0.9629 B( 17-C , 24-H ) :   0.9901 
B( 17-C , 25-H ) :   0.9941 B( 18-C , 19-C ) :   0.9665 B( 18-C , 26-H ) :   0.9825 
B( 18-C , 27-H ) :   0.9950 B( 19-C , 28-H ) :   0.9877 B( 19-C , 29-H ) :   0.9952 
B( 30-C , 31-C ) :   0.9667 B( 30-C , 34-C ) :   0.9728 B( 30-C , 35-H ) :   0.9925 
B( 30-C , 36-H ) :   0.9909 B( 31-C , 32-C ) :   0.9637 B( 31-C , 37-H ) :   0.9932 
B( 31-C , 38-H ) :   0.9926 B( 32-C , 33-C ) :   0.9646 B( 32-C , 39-H ) :   0.9844 
B( 32-C , 40-H ) :   0.9992 B( 33-C , 34-C ) :   0.9615 B( 33-C , 41-H ) :   0.9894 
B( 33-C , 42-H ) :   1.0007 B( 34-C , 43-H ) :   0.9932 B( 34-C , 44-H ) :   0.9979 
B( 45-C , 46-C ) :   0.9873 B( 45-C , 49-C ) :   0.9614 B( 45-C , 50-H ) :   0.9850 
B( 45-C , 51-H ) :   0.9909 B( 46-C , 47-C ) :   0.9684 B( 46-C , 52-H ) :   0.9957 
B( 46-C , 53-H ) :   0.9824 B( 47-C , 48-C ) :   0.9699 B( 47-C , 54-H ) :   0.9987 
B( 47-C , 55-H ) :   0.9894 B( 48-C , 49-C ) :   0.9507 B( 48-C , 56-H ) :   0.9988 
B( 48-C , 57-H ) :   0.9898 B( 49-C , 58-H ) :   0.9871 B( 49-C , 59-H ) :   1.0037 
B( 60-C , 61-C ) :   0.9510 B( 60-C , 64-C ) :   0.9747 B( 60-C , 65-H ) :   0.9803 
B( 60-C , 66-H ) :   1.0035 B( 61-C , 62-C ) :   0.9952 B( 61-C , 67-H ) :   0.9945 
B( 61-C , 68-H ) :   0.9807 B( 62-C , 63-C ) :   0.9681 B( 62-C , 69-H ) :   0.9830 
B( 62-C , 70-H ) :   0.9936 B( 63-C , 64-C ) :   0.9790 B( 63-C , 71-H ) :   0.9885 
B( 63-C , 72-H ) :   0.9943 B( 64-C , 73-H ) :   0.9918 B( 64-C , 74-H ) :   0.9864 
B( 75-C , 76-C ) :   0.9538 B( 75-C , 79-C ) :   0.9737 B( 75-C , 80-H ) :   0.9912 
B( 75-C , 81-H ) :   0.9985 B( 76-C , 77-C ) :   0.9706 B( 76-C , 82-H ) :   0.9950 
B( 76-C , 83-H ) :   0.9968 B( 77-C , 78-C ) :   0.9840 B( 77-C , 84-H ) :   0.9857 
B( 77-C , 85-H ) :   0.9924 B( 78-C , 79-C ) :   0.9672 B( 78-C , 86-H ) :   0.9957 
B( 78-C , 87-H ) :   0.9949 B( 79-C , 88-H ) :   0.9861 B( 79-C , 89-H ) :   0.9910 


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

Total SCF time: 0 days 0 hours 3 min 31 sec 

Total time                  ....     211.755 sec
Sum of individual times     ....     207.955 sec  ( 98.2%)

Fock matrix formation       ....     194.145 sec  ( 91.7%)
  Split-RI-J                ....      18.030 sec  (  9.3% of F)
  Chain of spheres X        ....     175.231 sec  ( 90.3% of F)
Diagonalization             ....       2.089 sec  (  1.0%)
Density matrix formation    ....       0.314 sec  (  0.1%)
Population analysis         ....       0.555 sec  (  0.3%)
Initial guess               ....       1.828 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.666 sec  (  0.8%)
SOSCF solution              ....       1.971 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 275.3 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 (    0.825 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 (    1.572 sec)
  Aux angular momentum 1               ... done (    2.492 sec)
  Aux angular momentum 2               ... done (    2.602 sec)
  Aux angular momentum 3               ... done (    1.718 sec)
  Aux angular momentum 4               ... done (    0.709 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.359 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     1.088 sec

IA-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.944 sec

  Phase 2 completed in     7.658 sec
RI-Integral transformation completed in    17.026 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 =  1242.916 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.053746422 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                  ...    24262
Total number of batches                      ...      424
Average number of points per batch           ...       57
Average number of grid points per atom       ...      270

Memory available               ... 4117.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6287e-01 (   8.1 sec)
     CP-SCF ITERATION   1:   3.4868e-02 (   8.3 sec)
     CP-SCF ITERATION   2:   7.8243e-03 (   8.2 sec)
     CP-SCF ITERATION   3:   1.4711e-03 (   8.3 sec)
     CP-SCF ITERATION   4:   4.4137e-04 (   8.3 sec)
     CP-SCF ITERATION   5:   8.8892e-05 (   8.4 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                  ...   407898
Total number of batches                      ...     6418
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4532
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 :   -0.141581
   1 C :   -0.193594
   2 C :   -0.163609
   3 C :   -0.172811
   4 C :   -0.192204
   5 H :    0.083005
   6 H :    0.086457
   7 H :    0.088972
   8 H :    0.085077
   9 H :    0.092410
  10 H :    0.082058
  11 H :    0.076523
  12 H :    0.095355
  13 H :    0.087317
  14 H :    0.086973
  15 C :   -0.180817
  16 C :   -0.118352
  17 C :   -0.215563
  18 C :   -0.145404
  19 C :   -0.219161
  20 H :    0.085157
  21 H :    0.095775
  22 H :    0.090116
  23 H :    0.078255
  24 H :    0.064820
  25 H :    0.098258
  26 H :    0.105207
  27 H :    0.081182
  28 H :    0.091169
  29 H :    0.090167
  30 C :   -0.140012
  31 C :   -0.211656
  32 C :   -0.134174
  33 C :   -0.177901
  34 C :   -0.190445
  35 H :    0.082538
  36 H :    0.087568
  37 H :    0.086154
  38 H :    0.091077
  39 H :    0.088259
  40 H :    0.078866
  41 H :    0.084179
  42 H :    0.086008
  43 H :    0.086952
  44 H :    0.081738
  45 C :   -0.178995
  46 C :   -0.154745
  47 C :   -0.155560
  48 C :   -0.194553
  49 C :   -0.150065
  50 H :    0.096672
  51 H :    0.082103
  52 H :    0.084049
  53 H :    0.090679
  54 H :    0.081405
  55 H :    0.079551
  56 H :    0.073224
  57 H :    0.091149
  58 H :    0.095439
  59 H :    0.059069
  60 C :   -0.214935
  61 C :   -0.133584
  62 C :   -0.185012
  63 C :   -0.158663
  64 C :   -0.131302
  65 H :    0.104223
  66 H :    0.067912
  67 H :    0.072185
  68 H :    0.094223
  69 H :    0.092500
  70 H :    0.071589
  71 H :    0.093456
  72 H :    0.065193
  73 H :    0.080795
  74 H :    0.083208
  75 C :   -0.198541
  76 C :   -0.173186
  77 C :   -0.172882
  78 C :   -0.119821
  79 C :   -0.179036
  80 H :    0.083227
  81 H :    0.078968
  82 H :    0.086503
  83 H :    0.082981
  84 H :    0.086620
  85 H :    0.087196
  86 H :    0.080862
  87 H :    0.092043
  88 H :    0.095841
  89 H :    0.067706
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.237072
   1 C :   -0.237379
   2 C :   -0.230820
   3 C :   -0.238882
   4 C :   -0.241424
   5 H :    0.122856
   6 H :    0.110944
   7 H :    0.119648
   8 H :    0.121098
   9 H :    0.119450
  10 H :    0.114302
  11 H :    0.125462
  12 H :    0.111827
  13 H :    0.120294
  14 H :    0.119045
  15 C :   -0.250336
  16 C :   -0.246533
  17 C :   -0.244369
  18 C :   -0.233022
  19 C :   -0.249365
  20 H :    0.118255
  21 H :    0.120830
  22 H :    0.128741
  23 H :    0.130794
  24 H :    0.112099
  25 H :    0.119708
  26 H :    0.116775
  27 H :    0.125044
  28 H :    0.123633
  29 H :    0.125374
  30 C :   -0.226646
  31 C :   -0.244128
  32 C :   -0.237167
  33 C :   -0.247171
  34 C :   -0.232068
  35 H :    0.117763
  36 H :    0.112338
  37 H :    0.121358
  38 H :    0.121048
  39 H :    0.129816
  40 H :    0.119197
  41 H :    0.121677
  42 H :    0.114932
  43 H :    0.111182
  44 H :    0.117654
  45 C :   -0.228313
  46 C :   -0.239833
  47 C :   -0.254327
  48 C :   -0.260483
  49 C :   -0.252558
  50 H :    0.121993
  51 H :    0.122986
  52 H :    0.123520
  53 H :    0.132415
  54 H :    0.113330
  55 H :    0.127693
  56 H :    0.126491
  57 H :    0.127666
  58 H :    0.118897
  59 H :    0.122120
  60 C :   -0.264569
  61 C :   -0.247812
  62 C :   -0.234852
  63 C :   -0.234199
  64 C :   -0.248031
  65 H :    0.125019
  66 H :    0.128492
  67 H :    0.128970
  68 H :    0.121791
  69 H :    0.120985
  70 H :    0.115424
  71 H :    0.117680
  72 H :    0.131110
  73 H :    0.117507
  74 H :    0.122986
  75 C :   -0.250065
  76 C :   -0.262982
  77 C :   -0.255502
  78 C :   -0.247433
  79 C :   -0.242420
  80 H :    0.117126
  81 H :    0.124561
  82 H :    0.127354
  83 H :    0.127440
  84 H :    0.131542
  85 H :    0.132740
  86 H :    0.114419
  87 H :    0.134409
  88 H :    0.122653
  89 H :    0.127295

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.766004  s :     2.766004
      pz      :     1.005716  p :     3.012921
      px      :     1.000008
      py      :     1.007196
      dz2     :     0.055058  d :     0.412394
      dxz     :     0.102445
      dyz     :     0.094194
      dx2y2   :     0.067857
      dxy     :     0.092839
      f0      :     0.006313  f :     0.045753
      f+1     :     0.006197
      f-1     :     0.006313
      f+2     :     0.005818
      f-2     :     0.007291
      f+3     :     0.007354
      f-3     :     0.006467
  1 C s       :     2.790162  s :     2.790162
      pz      :     1.007400  p :     3.000275
      px      :     0.993934
      py      :     0.998941
      dz2     :     0.090842  d :     0.403724
      dxz     :     0.070320
      dyz     :     0.055456
      dx2y2   :     0.095789
      dxy     :     0.091316
      f0      :     0.005788  f :     0.043218
      f+1     :     0.006217
      f-1     :     0.002800
      f+2     :     0.005866
      f-2     :     0.007900
      f+3     :     0.008171
      f-3     :     0.006477
  2 C s       :     2.797474  s :     2.797474
      pz      :     1.003637  p :     3.003193
      px      :     0.996895
      py      :     1.002661
      dz2     :     0.086294  d :     0.389613
      dxz     :     0.048754
      dyz     :     0.103680
      dx2y2   :     0.066312
      dxy     :     0.084573
      f0      :     0.005864  f :     0.040540
      f+1     :     0.006954
      f-1     :     0.005512
      f+2     :     0.005037
      f-2     :     0.005836
      f+3     :     0.004381
      f-3     :     0.006955
  3 C s       :     2.787416  s :     2.787416
      pz      :     0.994630  p :     3.002325
      px      :     0.998632
      py      :     1.009064
      dz2     :     0.079593  d :     0.406366
      dxz     :     0.091518
      dyz     :     0.070089
      dx2y2   :     0.075064
      dxy     :     0.090102
      f0      :     0.006263  f :     0.042774
      f+1     :     0.006544
      f-1     :     0.005950
      f+2     :     0.006513
      f-2     :     0.005695
      f+3     :     0.005876
      f-3     :     0.005934
  4 C s       :     2.775505  s :     2.775505
      pz      :     1.008038  p :     3.006963
      px      :     0.996933
      py      :     1.001992
      dz2     :     0.103056  d :     0.414051
      dxz     :     0.074635
      dyz     :     0.047357
      dx2y2   :     0.099494
      dxy     :     0.089509
      f0      :     0.005517  f :     0.044906
      f+1     :     0.005412
      f-1     :     0.005983
      f+2     :     0.008484
      f-2     :     0.004678
      f+3     :     0.007386
      f-3     :     0.007445
  5 H s       :     0.812312  s :     0.812312
      pz      :     0.024252  p :     0.064832
      px      :     0.023336
      py      :     0.017244
  6 H s       :     0.813701  s :     0.813701
      pz      :     0.024397  p :     0.075355
      px      :     0.021623
      py      :     0.029335
  7 H s       :     0.817935  s :     0.817935
      pz      :     0.016559  p :     0.062417
      px      :     0.013956
      py      :     0.031901
  8 H s       :     0.813932  s :     0.813932
      pz      :     0.035904  p :     0.064970
      px      :     0.015703
      py      :     0.013363
  9 H s       :     0.817258  s :     0.817258
      pz      :     0.012530  p :     0.063292
      px      :     0.030856
      py      :     0.019907
 10 H s       :     0.816837  s :     0.816837
      pz      :     0.028520  p :     0.068862
      px      :     0.015275
      py      :     0.025067
 11 H s       :     0.813230  s :     0.813230
      pz      :     0.022978  p :     0.061309
      px      :     0.016825
      py      :     0.021505
 12 H s       :     0.819123  s :     0.819123
      pz      :     0.015377  p :     0.069050
      px      :     0.018747
      py      :     0.034926
 13 H s       :     0.812782  s :     0.812782
      pz      :     0.035637  p :     0.066924
      px      :     0.015662
      py      :     0.015625
 14 H s       :     0.816709  s :     0.816709
      pz      :     0.014409  p :     0.064246
      px      :     0.016329
      py      :     0.033507
 15 C s       :     2.783017  s :     2.783017
      pz      :     1.002542  p :     3.013349
      px      :     1.012161
      py      :     0.998646
      dz2     :     0.102655  d :     0.409974
      dxz     :     0.039598
      dyz     :     0.097110
      dx2y2   :     0.102057
      dxy     :     0.068554
      f0      :     0.005124  f :     0.043997
      f+1     :     0.005279
      f-1     :     0.007389
      f+2     :     0.005401
      f-2     :     0.008071
      f+3     :     0.006706
      f-3     :     0.006027
 16 C s       :     2.797630  s :     2.797630
      pz      :     0.997335  p :     2.996679
      px      :     1.002574
      py      :     0.996770
      dz2     :     0.068343  d :     0.408786
      dxz     :     0.111916
      dyz     :     0.082792
      dx2y2   :     0.089613
      dxy     :     0.056121
      f0      :     0.007175  f :     0.043439
      f+1     :     0.006493
      f-1     :     0.005051
      f+2     :     0.006988
      f-2     :     0.006639
      f+3     :     0.005839
      f-3     :     0.005253
 17 C s       :     2.792965  s :     2.792965
      pz      :     1.006565  p :     3.010375
      px      :     1.011650
      py      :     0.992160
      dz2     :     0.108140  d :     0.398452
      dxz     :     0.052285
      dyz     :     0.057867
      dx2y2   :     0.081707
      dxy     :     0.098452
      f0      :     0.005062  f :     0.042577
      f+1     :     0.005848
      f-1     :     0.004181
      f+2     :     0.008563
      f-2     :     0.005796
      f+3     :     0.005384
      f-3     :     0.007743
 18 C s       :     2.791359  s :     2.791359
      pz      :     1.006772  p :     3.009781
      px      :     1.009904
      py      :     0.993105
      dz2     :     0.068577  d :     0.390208
      dxz     :     0.062229
      dyz     :     0.098771
      dx2y2   :     0.099163
      dxy     :     0.061470
      f0      :     0.004483  f :     0.041673
      f+1     :     0.005154
      f-1     :     0.007416
      f+2     :     0.005919
      f-2     :     0.006255
      f+3     :     0.007637
      f-3     :     0.004809
 19 C s       :     2.795767  s :     2.795767
      pz      :     1.004074  p :     2.998647
      px      :     1.002056
      py      :     0.992518
      dz2     :     0.066545  d :     0.411985
      dxz     :     0.078723
      dyz     :     0.091516
      dx2y2   :     0.065284
      dxy     :     0.109917
      f0      :     0.005172  f :     0.042966
      f+1     :     0.005598
      f-1     :     0.006688
      f+2     :     0.004651
      f-2     :     0.006627
      f+3     :     0.006044
      f-3     :     0.008186
 20 H s       :     0.813711  s :     0.813711
      pz      :     0.014885  p :     0.068034
      px      :     0.037683
      py      :     0.015466
 21 H s       :     0.816463  s :     0.816463
      pz      :     0.033642  p :     0.062707
      px      :     0.014496
      py      :     0.014569
 22 H s       :     0.812470  s :     0.812470
      pz      :     0.015361  p :     0.058789
      px      :     0.013760
      py      :     0.029668
 23 H s       :     0.810653  s :     0.810653
      pz      :     0.022673  p :     0.058553
      px      :     0.024428
      py      :     0.011452
 24 H s       :     0.821886  s :     0.821886
      pz      :     0.014485  p :     0.066016
      px      :     0.030295
      py      :     0.021236
 25 H s       :     0.817231  s :     0.817231
      pz      :     0.035842  p :     0.063061
      px      :     0.013894
      py      :     0.013324
 26 H s       :     0.815975  s :     0.815975
      pz      :     0.015729  p :     0.067250
      px      :     0.036780
      py      :     0.014741
 27 H s       :     0.809624  s :     0.809624
      pz      :     0.028511  p :     0.065331
      px      :     0.015129
      py      :     0.021691
 28 H s       :     0.818399  s :     0.818399
      pz      :     0.025413  p :     0.057968
      px      :     0.015117
      py      :     0.017438
 29 H s       :     0.813757  s :     0.813757
      pz      :     0.014727  p :     0.060868
      px      :     0.024956
      py      :     0.021186
 30 C s       :     2.784661  s :     2.784661
      pz      :     1.024765  p :     3.008043
      px      :     0.991213
      py      :     0.992066
      dz2     :     0.054009  d :     0.391342
      dxz     :     0.090105
      dyz     :     0.065164
      dx2y2   :     0.089302
      dxy     :     0.092761
      f0      :     0.005062  f :     0.042599
      f+1     :     0.004673
      f-1     :     0.004417
      f+2     :     0.005958
      f-2     :     0.004761
      f+3     :     0.008981
      f-3     :     0.008747
 31 C s       :     2.784818  s :     2.784818
      pz      :     1.019215  p :     3.007688
      px      :     0.985167
      py      :     1.003305
      dz2     :     0.051112  d :     0.408024
      dxz     :     0.073063
      dyz     :     0.084896
      dx2y2   :     0.097457
      dxy     :     0.101496
      f0      :     0.004638  f :     0.043598
      f+1     :     0.004439
      f-1     :     0.004751
      f+2     :     0.004935
      f-2     :     0.006686
      f+3     :     0.007972
      f-3     :     0.010177
 32 C s       :     2.780882  s :     2.780882
      pz      :     1.019154  p :     3.008193
      px      :     0.987543
      py      :     1.001496
      dz2     :     0.047815  d :     0.403986
      dxz     :     0.081088
      dyz     :     0.080712
      dx2y2   :     0.100700
      dxy     :     0.093671
      f0      :     0.003918  f :     0.044106
      f+1     :     0.006105
      f-1     :     0.005231
      f+2     :     0.005279
      f-2     :     0.004850
      f+3     :     0.008560
      f-3     :     0.010163
 33 C s       :     2.774887  s :     2.774887
      pz      :     1.016963  p :     3.005933
      px      :     0.994712
      py      :     0.994259
      dz2     :     0.055798  d :     0.420328
      dxz     :     0.094151
      dyz     :     0.071785
      dx2y2   :     0.093603
      dxy     :     0.104992
      f0      :     0.005043  f :     0.046022
      f+1     :     0.004529
      f-1     :     0.004243
      f+2     :     0.005954
      f-2     :     0.007292
      f+3     :     0.009600
      f-3     :     0.009361
 34 C s       :     2.784646  s :     2.784646
      pz      :     1.030682  p :     3.003772
      px      :     0.983980
      py      :     0.989110
      dz2     :     0.044073  d :     0.401492
      dxz     :     0.059340
      dyz     :     0.105035
      dx2y2   :     0.097092
      dxy     :     0.095953
      f0      :     0.003590  f :     0.042158
      f+1     :     0.004836
      f-1     :     0.005695
      f+2     :     0.006110
      f-2     :     0.004944
      f+3     :     0.009898
      f-3     :     0.007085
 35 H s       :     0.815872  s :     0.815872
      pz      :     0.033527  p :     0.066366
      px      :     0.017040
      py      :     0.015799
 36 H s       :     0.818193  s :     0.818193
      pz      :     0.027485  p :     0.069469
      px      :     0.026441
      py      :     0.015543
 37 H s       :     0.814685  s :     0.814685
      pz      :     0.024786  p :     0.063956
      px      :     0.019818
      py      :     0.019353
 38 H s       :     0.815186  s :     0.815186
      pz      :     0.031723  p :     0.063766
      px      :     0.014227
      py      :     0.017816
 39 H s       :     0.813271  s :     0.813271
      pz      :     0.026427  p :     0.056912
      px      :     0.012185
      py      :     0.018300
 40 H s       :     0.806899  s :     0.806899
      pz      :     0.030789  p :     0.073904
      px      :     0.023819
      py      :     0.019296
 41 H s       :     0.817486  s :     0.817486
      pz      :     0.031318  p :     0.060838
      px      :     0.016629
      py      :     0.012891
 42 H s       :     0.814430  s :     0.814430
      pz      :     0.026271  p :     0.070638
      px      :     0.026004
      py      :     0.018363
 43 H s       :     0.818762  s :     0.818762
      pz      :     0.029506  p :     0.070056
      px      :     0.015720
      py      :     0.024830
 44 H s       :     0.817357  s :     0.817357
      pz      :     0.028357  p :     0.064988
      px      :     0.013981
      py      :     0.022650
 45 C s       :     2.786146  s :     2.786146
      pz      :     0.993623  p :     3.000691
      px      :     0.997841
      py      :     1.009226
      dz2     :     0.087179  d :     0.398192
      dxz     :     0.096164
      dyz     :     0.077210
      dx2y2   :     0.101724
      dxy     :     0.035915
      f0      :     0.008810  f :     0.043285
      f+1     :     0.005728
      f-1     :     0.005755
      f+2     :     0.006043
      f-2     :     0.008090
      f+3     :     0.004290
      f-3     :     0.004569
 46 C s       :     2.777916  s :     2.777916
      pz      :     0.995215  p :     2.995405
      px      :     0.997453
      py      :     1.002737
      dz2     :     0.076647  d :     0.419611
      dxz     :     0.077239
      dyz     :     0.102858
      dx2y2   :     0.068013
      dxy     :     0.094854
      f0      :     0.006911  f :     0.046901
      f+1     :     0.006386
      f-1     :     0.007087
      f+2     :     0.005640
      f-2     :     0.007587
      f+3     :     0.005678
      f-3     :     0.007611
 47 C s       :     2.755604  s :     2.755604
      pz      :     1.000425  p :     3.005110
      px      :     1.009292
      py      :     0.995393
      dz2     :     0.095119  d :     0.443792
      dxz     :     0.118918
      dyz     :     0.063877
      dx2y2   :     0.097619
      dxy     :     0.068259
      f0      :     0.007708  f :     0.049820
      f+1     :     0.007376
      f-1     :     0.008654
      f+2     :     0.006937
      f-2     :     0.006827
      f+3     :     0.007011
      f-3     :     0.005308
 48 C s       :     2.773514  s :     2.773514
      pz      :     0.994427  p :     2.986079
      px      :     0.990524
      py      :     1.001128
      dz2     :     0.095769  d :     0.450632
      dxz     :     0.078699
      dyz     :     0.113359
      dx2y2   :     0.082705
      dxy     :     0.080101
      f0      :     0.008241  f :     0.050259
      f+1     :     0.009498
      f-1     :     0.006709
      f+2     :     0.007364
      f-2     :     0.006144
      f+3     :     0.004601
      f-3     :     0.007701
 49 C s       :     2.769837  s :     2.769837
      pz      :     0.987867  p :     3.008326
      px      :     1.003780
      py      :     1.016678
      dz2     :     0.072210  d :     0.427404
      dxz     :     0.105359
      dyz     :     0.084823
      dx2y2   :     0.071587
      dxy     :     0.093426
      f0      :     0.005408  f :     0.046991
      f+1     :     0.008043
      f-1     :     0.006144
      f+2     :     0.006302
      f-2     :     0.007846
      f+3     :     0.007890
      f-3     :     0.005359
 50 H s       :     0.815335  s :     0.815335
      pz      :     0.016636  p :     0.062672
      px      :     0.032627
      py      :     0.013409
 51 H s       :     0.811804  s :     0.811804
      pz      :     0.015700  p :     0.065210
      px      :     0.014463
      py      :     0.035048
 52 H s       :     0.809098  s :     0.809098
      pz      :     0.027523  p :     0.067382
      px      :     0.018264
      py      :     0.021595
 53 H s       :     0.812114  s :     0.812114
      pz      :     0.012346  p :     0.055471
      px      :     0.024811
      py      :     0.018313
 54 H s       :     0.813176  s :     0.813176
      pz      :     0.028218  p :     0.073495
      px      :     0.027864
      py      :     0.017413
 55 H s       :     0.809562  s :     0.809562
      pz      :     0.014867  p :     0.062745
      px      :     0.014580
      py      :     0.033298
 56 H s       :     0.815797  s :     0.815797
      pz      :     0.012584  p :     0.057711
      px      :     0.028803
      py      :     0.016324
 57 H s       :     0.814635  s :     0.814635
      pz      :     0.022843  p :     0.057699
      px      :     0.012276
      py      :     0.022580
 58 H s       :     0.814236  s :     0.814236
      pz      :     0.018775  p :     0.066867
      px      :     0.021696
      py      :     0.026396
 59 H s       :     0.811726  s :     0.811726
      pz      :     0.028295  p :     0.066154
      px      :     0.018897
      py      :     0.018962
 60 C s       :     2.772647  s :     2.772647
      pz      :     0.999502  p :     2.995654
      px      :     1.007654
      py      :     0.988498
      dz2     :     0.098053  d :     0.446053
      dxz     :     0.117705
      dyz     :     0.061430
      dx2y2   :     0.104247
      dxy     :     0.064618
      f0      :     0.006326  f :     0.050216
      f+1     :     0.008625
      f-1     :     0.007539
      f+2     :     0.005747
      f-2     :     0.009454
      f+3     :     0.005028
      f-3     :     0.007498
 61 C s       :     2.777119  s :     2.777119
      pz      :     1.002199  p :     2.997878
      px      :     1.008934
      py      :     0.986745
      dz2     :     0.103757  d :     0.425333
      dxz     :     0.054610
      dyz     :     0.058175
      dx2y2   :     0.087038
      dxy     :     0.121753
      f0      :     0.005448  f :     0.047482
      f+1     :     0.005333
      f-1     :     0.005765
      f+2     :     0.008050
      f-2     :     0.006687
      f+3     :     0.009273
      f-3     :     0.006926
 62 C s       :     2.774054  s :     2.774054
      pz      :     1.004019  p :     3.005875
      px      :     1.013834
      py      :     0.988022
      dz2     :     0.076329  d :     0.409607
      dxz     :     0.067726
      dyz     :     0.112055
      dx2y2   :     0.104505
      dxy     :     0.048992
      f0      :     0.007621  f :     0.045316
      f+1     :     0.005155
      f-1     :     0.007185
      f+2     :     0.006537
      f-2     :     0.006270
      f+3     :     0.007237
      f-3     :     0.005310
 63 C s       :     2.775854  s :     2.775854
      pz      :     0.995799  p :     2.995567
      px      :     0.998535
      py      :     1.001233
      dz2     :     0.086626  d :     0.416116
      dxz     :     0.099745
      dyz     :     0.053822
      dx2y2   :     0.080206
      dxy     :     0.095718
      f0      :     0.005189  f :     0.046661
      f+1     :     0.007627
      f-1     :     0.006465
      f+2     :     0.006235
      f-2     :     0.007714
      f+3     :     0.007974
      f-3     :     0.005456
 64 C s       :     2.757413  s :     2.757413
      pz      :     1.006766  p :     3.007284
      px      :     1.007796
      py      :     0.992722
      dz2     :     0.090425  d :     0.434451
      dxz     :     0.055720
      dyz     :     0.116867
      dx2y2   :     0.088031
      dxy     :     0.083408
      f0      :     0.006747  f :     0.048882
      f+1     :     0.007522
      f-1     :     0.007166
      f+2     :     0.006270
      f-2     :     0.007699
      f+3     :     0.004636
      f-3     :     0.008841
 65 H s       :     0.816355  s :     0.816355
      pz      :     0.011470  p :     0.058626
      px      :     0.012242
      py      :     0.034914
 66 H s       :     0.810189  s :     0.810189
      pz      :     0.025219  p :     0.061319
      px      :     0.020622
      py      :     0.015478
 67 H s       :     0.805320  s :     0.805320
      pz      :     0.034943  p :     0.065710
      px      :     0.015431
      py      :     0.015336
 68 H s       :     0.813873  s :     0.813873
      pz      :     0.014261  p :     0.064336
      px      :     0.023621
      py      :     0.026454
 69 H s       :     0.817018  s :     0.817018
      pz      :     0.023742  p :     0.061997
      px      :     0.013489
      py      :     0.024765
 70 H s       :     0.812126  s :     0.812126
      pz      :     0.018466  p :     0.072451
      px      :     0.037288
      py      :     0.016697
 71 H s       :     0.814424  s :     0.814424
      pz      :     0.014665  p :     0.067896
      px      :     0.019778
      py      :     0.033453
 72 H s       :     0.810464  s :     0.810464
      pz      :     0.026065  p :     0.058425
      px      :     0.019465
      py      :     0.012895
 73 H s       :     0.810117  s :     0.810117
      pz      :     0.016590  p :     0.072376
      px      :     0.035031
      py      :     0.020755
 74 H s       :     0.811123  s :     0.811123
      pz      :     0.028211  p :     0.065891
      px      :     0.014552
      py      :     0.023128
 75 C s       :     2.766073  s :     2.766073
      pz      :     0.992280  p :     2.997795
      px      :     1.013126
      py      :     0.992390
      dz2     :     0.115683  d :     0.437088
      dxz     :     0.075380
      dyz     :     0.101051
      dx2y2   :     0.065894
      dxy     :     0.079081
      f0      :     0.008598  f :     0.049109
      f+1     :     0.006803
      f-1     :     0.009293
      f+2     :     0.009379
      f-2     :     0.006878
      f+3     :     0.005711
      f-3     :     0.002446
 76 C s       :     2.764576  s :     2.764576
      pz      :     0.985349  p :     2.987535
      px      :     0.997084
      py      :     1.005102
      dz2     :     0.070447  d :     0.458849
      dxz     :     0.109577
      dyz     :     0.109699
      dx2y2   :     0.075954
      dxy     :     0.093172
      f0      :     0.007685  f :     0.052022
      f+1     :     0.004115
      f-1     :     0.011954
      f+2     :     0.007289
      f-2     :     0.007088
      f+3     :     0.005112
      f-3     :     0.008778
 77 C s       :     2.765443  s :     2.765443
      pz      :     0.996263  p :     2.989773
      px      :     0.997100
      py      :     0.996410
      dz2     :     0.107799  d :     0.449006
      dxz     :     0.086854
      dyz     :     0.101518
      dx2y2   :     0.058250
      dxy     :     0.094584
      f0      :     0.007539  f :     0.051280
      f+1     :     0.006727
      f-1     :     0.013125
      f+2     :     0.007986
      f-2     :     0.005717
      f+3     :     0.005595
      f-3     :     0.004591
 78 C s       :     2.750240  s :     2.750240
      pz      :     0.995114  p :     2.994353
      px      :     0.996181
      py      :     1.003058
      dz2     :     0.097575  d :     0.452650
      dxz     :     0.074811
      dyz     :     0.126612
      dx2y2   :     0.090393
      dxy     :     0.063259
      f0      :     0.009523  f :     0.050191
      f+1     :     0.008740
      f-1     :     0.007950
      f+2     :     0.005532
      f-2     :     0.006831
      f+3     :     0.005465
      f-3     :     0.006151
 79 C s       :     2.764528  s :     2.764528
      pz      :     0.994152  p :     3.004197
      px      :     1.010671
      py      :     0.999374
      dz2     :     0.077483  d :     0.425104
      dxz     :     0.063866
      dyz     :     0.114678
      dx2y2   :     0.095700
      dxy     :     0.073376
      f0      :     0.009088  f :     0.048591
      f+1     :     0.006181
      f-1     :     0.007380
      f+2     :     0.004795
      f-2     :     0.009056
      f+3     :     0.005551
      f-3     :     0.006540
 80 H s       :     0.818967  s :     0.818967
      pz      :     0.013213  p :     0.063907
      px      :     0.020361
      py      :     0.030333
 81 H s       :     0.808282  s :     0.808282
      pz      :     0.017907  p :     0.067158
      px      :     0.033776
      py      :     0.015475
 82 H s       :     0.814346  s :     0.814346
      pz      :     0.021918  p :     0.058299
      px      :     0.024197
      py      :     0.012184
 83 H s       :     0.811085  s :     0.811085
      pz      :     0.017741  p :     0.061475
      px      :     0.025406
      py      :     0.018329
 84 H s       :     0.812970  s :     0.812970
      pz      :     0.011344  p :     0.055487
      px      :     0.020835
      py      :     0.023308
 85 H s       :     0.805322  s :     0.805322
      pz      :     0.017777  p :     0.061938
      px      :     0.029997
      py      :     0.014164
 86 H s       :     0.812142  s :     0.812142
      pz      :     0.024358  p :     0.073438
      px      :     0.018689
      py      :     0.030391
 87 H s       :     0.805063  s :     0.805063
      pz      :     0.013937  p :     0.060528
      px      :     0.032054
      py      :     0.014537
 88 H s       :     0.810622  s :     0.810622
      pz      :     0.015938  p :     0.066725
      px      :     0.036152
      py      :     0.014635
 89 H s       :     0.807738  s :     0.807738
      pz      :     0.023292  p :     0.064967
      px      :     0.016523
      py      :     0.025151


                      *****************************
                      * 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      6.1416     6.0000    -0.1416     3.9933     3.6775     0.3158
  1 C      6.1936     6.0000    -0.1936     4.0119     3.6845     0.3273
  2 C      6.1636     6.0000    -0.1636     3.9942     3.6673     0.3269
  3 C      6.1728     6.0000    -0.1728     4.0051     3.6814     0.3237
  4 C      6.1922     6.0000    -0.1922     4.0154     3.6940     0.3214
  5 H      0.9170     1.0000     0.0830     0.9920     0.9403     0.0517
  6 H      0.9135     1.0000     0.0865     0.9924     0.9447     0.0477
  7 H      0.9110     1.0000     0.0890     0.9842     0.9322     0.0520
  8 H      0.9149     1.0000     0.0851     0.9880     0.9360     0.0520
  9 H      0.9076     1.0000     0.0924     0.9872     0.9353     0.0519
 10 H      0.9179     1.0000     0.0821     0.9894     0.9384     0.0510
 11 H      0.9235     1.0000     0.0765     0.9876     0.9340     0.0536
 12 H      0.9046     1.0000     0.0954     0.9861     0.9366     0.0494
 13 H      0.9127     1.0000     0.0873     0.9852     0.9344     0.0508
 14 H      0.9130     1.0000     0.0870     0.9857     0.9338     0.0519
 15 C      6.1808     6.0000    -0.1808     4.0100     3.6867     0.3233
 16 C      6.1184     6.0000    -0.1184     3.9952     3.6643     0.3310
 17 C      6.2156     6.0000    -0.2156     4.0050     3.6729     0.3322
 18 C      6.1454     6.0000    -0.1454     3.9638     3.6392     0.3246
 19 C      6.2192     6.0000    -0.2192     4.0060     3.6750     0.3311
 20 H      0.9148     1.0000     0.0852     0.9873     0.9363     0.0510
 21 H      0.9042     1.0000     0.0958     0.9846     0.9324     0.0522
 22 H      0.9099     1.0000     0.0901     0.9846     0.9302     0.0544
 23 H      0.9217     1.0000     0.0783     0.9946     0.9395     0.0551
 24 H      0.9352     1.0000     0.0648     0.9981     0.9439     0.0542
 25 H      0.9017     1.0000     0.0983     0.9793     0.9269     0.0524
 26 H      0.8948     1.0000     0.1052     0.9843     0.9344     0.0499
 27 H      0.9188     1.0000     0.0812     0.9900     0.9370     0.0529
 28 H      0.9088     1.0000     0.0912     0.9857     0.9307     0.0550
 29 H      0.9098     1.0000     0.0902     0.9793     0.9252     0.0541
 30 C      6.1400     6.0000    -0.1400     3.9942     3.6745     0.3197
 31 C      6.2117     6.0000    -0.2117     4.0116     3.6865     0.3251
 32 C      6.1342     6.0000    -0.1342     3.9768     3.6578     0.3191
 33 C      6.1779     6.0000    -0.1779     3.9994     3.6794     0.3200
 34 C      6.1904     6.0000    -0.1904     3.9971     3.6727     0.3244
 35 H      0.9175     1.0000     0.0825     0.9882     0.9370     0.0511
 36 H      0.9124     1.0000     0.0876     0.9878     0.9381     0.0497
 37 H      0.9138     1.0000     0.0862     0.9860     0.9335     0.0525
 38 H      0.9089     1.0000     0.0911     0.9810     0.9286     0.0524
 39 H      0.9117     1.0000     0.0883     0.9874     0.9329     0.0545
 40 H      0.9211     1.0000     0.0789     1.0088     0.9584     0.0504
 41 H      0.9158     1.0000     0.0842     0.9838     0.9307     0.0531
 42 H      0.9140     1.0000     0.0860     0.9846     0.9346     0.0500
 43 H      0.9130     1.0000     0.0870     0.9873     0.9365     0.0507
 44 H      0.9183     1.0000     0.0817     0.9848     0.9323     0.0525
 45 C      6.1790     6.0000    -0.1790     4.0265     3.7048     0.3217
 46 C      6.1547     6.0000    -0.1547     4.0120     3.6940     0.3180
 47 C      6.1556     6.0000    -0.1556     4.0003     3.6895     0.3108
 48 C      6.1946     6.0000    -0.1946     3.9925     3.6704     0.3221
 49 C      6.1501     6.0000    -0.1501     3.9594     3.6393     0.3201
 50 H      0.9033     1.0000     0.0967     0.9829     0.9315     0.0515
 51 H      0.9179     1.0000     0.0821     0.9889     0.9369     0.0520
 52 H      0.9160     1.0000     0.0840     0.9877     0.9372     0.0505
 53 H      0.9093     1.0000     0.0907     0.9849     0.9305     0.0544
 54 H      0.9186     1.0000     0.0814     0.9903     0.9419     0.0485
 55 H      0.9204     1.0000     0.0796     0.9846     0.9319     0.0527
 56 H      0.9268     1.0000     0.0732     0.9824     0.9272     0.0552
 57 H      0.9089     1.0000     0.0911     0.9795     0.9257     0.0538
 58 H      0.9046     1.0000     0.0954     0.9816     0.9309     0.0507
 59 H      0.9409     1.0000     0.0591     0.9999     0.9466     0.0534
 60 C      6.2149     6.0000    -0.2149     3.9927     3.6672     0.3255
 61 C      6.1336     6.0000    -0.1336     3.9798     3.6561     0.3237
 62 C      6.1850     6.0000    -0.1850     4.0430     3.7196     0.3234
 63 C      6.1587     6.0000    -0.1587     4.0007     3.6783     0.3224
 64 C      6.1313     6.0000    -0.1313     4.0264     3.7119     0.3145
 65 H      0.8958     1.0000     0.1042     0.9853     0.9327     0.0526
 66 H      0.9321     1.0000     0.0679     0.9834     0.9285     0.0549
 67 H      0.9278     1.0000     0.0722     0.9883     0.9355     0.0529
 68 H      0.9058     1.0000     0.0942     0.9811     0.9294     0.0517
 69 H      0.9075     1.0000     0.0925     0.9850     0.9330     0.0520
 70 H      0.9284     1.0000     0.0716     1.0003     0.9493     0.0510
 71 H      0.9065     1.0000     0.0935     0.9978     0.9481     0.0497
 72 H      0.9348     1.0000     0.0652     0.9890     0.9321     0.0569
 73 H      0.9192     1.0000     0.0808     0.9862     0.9375     0.0487
 74 H      0.9168     1.0000     0.0832     0.9844     0.9329     0.0515
 75 C      6.1985     6.0000    -0.1985     3.9825     3.6597     0.3227
 76 C      6.1732     6.0000    -0.1732     3.9814     3.6625     0.3188
 77 C      6.1729     6.0000    -0.1729     4.0158     3.6987     0.3172
 78 C      6.1198     6.0000    -0.1198     4.0178     3.7091     0.3087
 79 C      6.1790     6.0000    -0.1790     4.0033     3.6831     0.3201
 80 H      0.9168     1.0000     0.0832     0.9838     0.9317     0.0521
 81 H      0.9210     1.0000     0.0790     0.9896     0.9371     0.0525
 82 H      0.9135     1.0000     0.0865     0.9826     0.9292     0.0534
 83 H      0.9170     1.0000     0.0830     0.9823     0.9290     0.0533
 84 H      0.9134     1.0000     0.0866     0.9830     0.9289     0.0541
 85 H      0.9128     1.0000     0.0872     0.9886     0.9360     0.0526
 86 H      0.9191     1.0000     0.0809     0.9953     0.9468     0.0484
 87 H      0.9080     1.0000     0.0920     0.9836     0.9313     0.0523
 88 H      0.9042     1.0000     0.0958     0.9833     0.9333     0.0501
 89 H      0.9323     1.0000     0.0677     1.0002     0.9472     0.0529

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9053 B(  0-C ,  4-C ) :   0.9009 B(  0-C ,  5-H ) :   0.9553 
B(  0-C ,  6-H ) :   0.9581 B(  1-C ,  2-C ) :   0.9093 B(  1-C ,  7-H ) :   0.9448 
B(  1-C ,  8-H ) :   0.9497 B(  2-C ,  3-C ) :   0.9053 B(  2-C ,  9-H ) :   0.9425 
B(  2-C , 10-H ) :   0.9495 B(  3-C ,  4-C ) :   0.9145 B(  3-C , 11-H ) :   0.9477 
B(  3-C , 12-H ) :   0.9469 B(  4-C , 13-H ) :   0.9530 B(  4-C , 14-H ) :   0.9484 
B( 15-C , 16-C ) :   0.9152 B( 15-C , 19-C ) :   0.9034 B( 15-C , 20-H ) :   0.9593 
B( 15-C , 21-H ) :   0.9452 B( 16-C , 17-C ) :   0.9018 B( 16-C , 22-H ) :   0.9407 
B( 16-C , 23-H ) :   0.9514 B( 17-C , 18-C ) :   0.8960 B( 17-C , 24-H ) :   0.9482 
B( 17-C , 25-H ) :   0.9517 B( 18-C , 19-C ) :   0.9027 B( 18-C , 26-H ) :   0.9428 
B( 18-C , 27-H ) :   0.9527 B( 19-C , 28-H ) :   0.9437 B( 19-C , 29-H ) :   0.9517 
B( 30-C , 31-C ) :   0.9037 B( 30-C , 34-C ) :   0.9061 B( 30-C , 35-H ) :   0.9520 
B( 30-C , 36-H ) :   0.9519 B( 31-C , 32-C ) :   0.9006 B( 31-C , 37-H ) :   0.9515 
B( 31-C , 38-H ) :   0.9508 B( 32-C , 33-C ) :   0.9016 B( 32-C , 39-H ) :   0.9407 
B( 32-C , 40-H ) :   0.9596 B( 33-C , 34-C ) :   0.8988 B( 33-C , 41-H ) :   0.9473 
B( 33-C , 42-H ) :   0.9611 B( 34-C , 43-H ) :   0.9533 B( 34-C , 44-H ) :   0.9562 
B( 45-C , 46-C ) :   0.9240 B( 45-C , 49-C ) :   0.8968 B( 45-C , 50-H ) :   0.9441 
B( 45-C , 51-H ) :   0.9498 B( 46-C , 47-C ) :   0.9073 B( 46-C , 52-H ) :   0.9558 
B( 46-C , 53-H ) :   0.9388 B( 47-C , 48-C ) :   0.9089 B( 47-C , 54-H ) :   0.9607 
B( 47-C , 55-H ) :   0.9479 B( 48-C , 49-C ) :   0.8900 B( 48-C , 56-H ) :   0.9550 
B( 48-C , 57-H ) :   0.9466 B( 49-C , 58-H ) :   0.9467 B( 49-C , 59-H ) :   0.9615 
B( 60-C , 61-C ) :   0.8882 B( 60-C , 64-C ) :   0.9137 B( 60-C , 65-H ) :   0.9384 
B( 60-C , 66-H ) :   0.9597 B( 61-C , 62-C ) :   0.9292 B( 61-C , 67-H ) :   0.9524 
B( 61-C , 68-H ) :   0.9401 B( 62-C , 63-C ) :   0.9048 B( 62-C , 69-H ) :   0.9419 
B( 62-C , 70-H ) :   0.9535 B( 63-C , 64-C ) :   0.9150 B( 63-C , 71-H ) :   0.9493 
B( 63-C , 72-H ) :   0.9491 B( 64-C , 73-H ) :   0.9536 B( 64-C , 74-H ) :   0.9461 
B( 75-C , 76-C ) :   0.8918 B( 75-C , 79-C ) :   0.9091 B( 75-C , 80-H ) :   0.9499 
B( 75-C , 81-H ) :   0.9569 B( 76-C , 77-C ) :   0.9105 B( 76-C , 82-H ) :   0.9521 
B( 76-C , 83-H ) :   0.9543 B( 77-C , 78-C ) :   0.9236 B( 77-C , 84-H ) :   0.9426 
B( 77-C , 85-H ) :   0.9504 B( 78-C , 79-C ) :   0.9072 B( 78-C , 86-H ) :   0.9580 
B( 78-C , 87-H ) :   0.9530 B( 79-C , 88-H ) :   0.9463 B( 79-C , 89-H ) :   0.9492 



                *******************************************
                * 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 :   -0.202681
   1 C :   -0.234937
   2 C :   -0.211966
   3 C :   -0.218230
   4 C :   -0.237432
   5 H :    0.112242
   6 H :    0.110645
   7 H :    0.110955
   8 H :    0.110280
   9 H :    0.115140
  10 H :    0.105489
  11 H :    0.100981
  12 H :    0.117563
  13 H :    0.112676
  14 H :    0.110032
  15 C :   -0.236086
  16 C :   -0.173529
  17 C :   -0.268547
  18 C :   -0.195963
  19 C :   -0.258611
  20 H :    0.113161
  21 H :    0.120184
  22 H :    0.113275
  23 H :    0.102958
  24 H :    0.093459
  25 H :    0.123613
  26 H :    0.125897
  27 H :    0.108301
  28 H :    0.115842
  29 H :    0.115070
  30 C :   -0.198071
  31 C :   -0.256523
  32 C :   -0.190631
  33 C :   -0.230303
  34 C :   -0.237234
  35 H :    0.108344
  36 H :    0.112047
  37 H :    0.111653
  38 H :    0.116115
  39 H :    0.111721
  40 H :    0.108937
  41 H :    0.109939
  42 H :    0.112230
  43 H :    0.112978
  44 H :    0.108040
  45 C :   -0.224782
  46 C :   -0.203727
  47 C :   -0.213171
  48 C :   -0.233592
  49 C :   -0.212563
  50 H :    0.117510
  51 H :    0.107495
  52 H :    0.108127
  53 H :    0.113630
  54 H :    0.109086
  55 H :    0.105144
  56 H :    0.098775
  57 H :    0.115338
  58 H :    0.120297
  59 H :    0.092272
  60 C :   -0.249954
  61 C :   -0.191792
  62 C :   -0.232821
  63 C :   -0.207936
  64 C :   -0.190709
  65 H :    0.125425
  66 H :    0.094556
  67 H :    0.098592
  68 H :    0.115766
  69 H :    0.114136
  70 H :    0.103841
  71 H :    0.117730
  72 H :    0.092506
  73 H :    0.103411
  74 H :    0.110923
  75 C :   -0.243507
  76 C :   -0.218539
  77 C :   -0.217491
  78 C :   -0.180307
  79 C :   -0.233402
  80 H :    0.108869
  81 H :    0.105346
  82 H :    0.110758
  83 H :    0.107610
  84 H :    0.108780
  85 H :    0.110565
  86 H :    0.108198
  87 H :    0.114611
  88 H :    0.117837
  89 H :    0.098138
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.256569
   1 C :   -0.256418
   2 C :   -0.249461
   3 C :   -0.257980
   4 C :   -0.261004
   5 H :    0.132333
   6 H :    0.119173
   7 H :    0.129426
   8 H :    0.131250
   9 H :    0.129570
  10 H :    0.123015
  11 H :    0.135764
  12 H :    0.120886
  13 H :    0.130135
  14 H :    0.128768
  15 C :   -0.270464
  16 C :   -0.266581
  17 C :   -0.264259
  18 C :   -0.252413
  19 C :   -0.269744
  20 H :    0.127486
  21 H :    0.130560
  22 H :    0.139790
  23 H :    0.141447
  24 H :    0.121129
  25 H :    0.129549
  26 H :    0.125632
  27 H :    0.135066
  28 H :    0.135380
  29 H :    0.135809
  30 C :   -0.245551
  31 C :   -0.263762
  32 C :   -0.256905
  33 C :   -0.266782
  34 C :   -0.250890
  35 H :    0.127273
  36 H :    0.121121
  37 H :    0.131335
  38 H :    0.131208
  39 H :    0.140922
  40 H :    0.127259
  41 H :    0.132466
  42 H :    0.123821
  43 H :    0.120491
  44 H :    0.127846
  45 C :   -0.248097
  46 C :   -0.259601
  47 C :   -0.274274
  48 C :   -0.280879
  49 C :   -0.272559
  50 H :    0.131368
  51 H :    0.132805
  52 H :    0.132375
  53 H :    0.144029
  54 H :    0.121673
  55 H :    0.138063
  56 H :    0.138061
  57 H :    0.138546
  58 H :    0.128197
  59 H :    0.131911
  60 C :   -0.284619
  61 C :   -0.267077
  62 C :   -0.254426
  63 C :   -0.253913
  64 C :   -0.267593
  65 H :    0.135959
  66 H :    0.139215
  67 H :    0.138867
  68 H :    0.131225
  69 H :    0.130747
  70 H :    0.124035
  71 H :    0.126409
  72 H :    0.142101
  73 H :    0.126232
  74 H :    0.132159
  75 C :   -0.269992
  76 C :   -0.283474
  77 C :   -0.275732
  78 C :   -0.267301
  79 C :   -0.261349
  80 H :    0.126427
  81 H :    0.134635
  82 H :    0.138295
  83 H :    0.137950
  84 H :    0.142693
  85 H :    0.142951
  86 H :    0.123208
  87 H :    0.144885
  88 H :    0.131357
  89 H :    0.137377

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771767  s :     2.771767
      pz      :     1.014472  p :     3.037281
      px      :     1.007755
      py      :     1.015054
      dz2     :     0.056328  d :     0.402043
      dxz     :     0.099008
      dyz     :     0.089125
      dx2y2   :     0.067560
      dxy     :     0.090021
      f0      :     0.006242  f :     0.045480
      f+1     :     0.006265
      f-1     :     0.006316
      f+2     :     0.005778
      f-2     :     0.007057
      f+3     :     0.007353
      f-3     :     0.006468
  1 C s       :     2.796212  s :     2.796212
      pz      :     1.019040  p :     3.023651
      px      :     0.996541
      py      :     1.008070
      dz2     :     0.086657  d :     0.393598
      dxz     :     0.069665
      dyz     :     0.053853
      dx2y2   :     0.094986
      dxy     :     0.088437
      f0      :     0.005574  f :     0.042956
      f+1     :     0.006199
      f-1     :     0.002807
      f+2     :     0.005816
      f-2     :     0.007908
      f+3     :     0.008250
      f-3     :     0.006402
  2 C s       :     2.803791  s :     2.803791
      pz      :     1.009824  p :     3.026186
      px      :     1.006138
      py      :     1.010224
      dz2     :     0.083594  d :     0.379208
      dxz     :     0.049751
      dyz     :     0.099987
      dx2y2   :     0.066065
      dxy     :     0.079810
      f0      :     0.005920  f :     0.040276
      f+1     :     0.006952
      f-1     :     0.005312
      f+2     :     0.004985
      f-2     :     0.005907
      f+3     :     0.004384
      f-3     :     0.006816
  3 C s       :     2.793382  s :     2.793382
      pz      :     1.003725  p :     3.026121
      px      :     1.001679
      py      :     1.020717
      dz2     :     0.076723  d :     0.395972
      dxz     :     0.091377
      dyz     :     0.067171
      dx2y2   :     0.071837
      dxy     :     0.088864
      f0      :     0.006298  f :     0.042505
      f+1     :     0.006536
      f-1     :     0.005808
      f+2     :     0.006584
      f-2     :     0.005612
      f+3     :     0.005704
      f-3     :     0.005963
  4 C s       :     2.781218  s :     2.781218
      pz      :     1.018314  p :     3.031244
      px      :     1.001977
      py      :     1.010952
      dz2     :     0.098918  d :     0.403890
      dxz     :     0.075035
      dyz     :     0.045106
      dx2y2   :     0.095971
      dxy     :     0.088859
      f0      :     0.005412  f :     0.044652
      f+1     :     0.005320
      f-1     :     0.005921
      f+2     :     0.008559
      f-2     :     0.004674
      f+3     :     0.007193
      f-3     :     0.007572
  5 H s       :     0.801569  s :     0.801569
      pz      :     0.024548  p :     0.066098
      px      :     0.023769
      py      :     0.017781
  6 H s       :     0.804051  s :     0.804051
      pz      :     0.024879  p :     0.076776
      px      :     0.022301
      py      :     0.029596
  7 H s       :     0.807061  s :     0.807061
      pz      :     0.017049  p :     0.063512
      px      :     0.014489
      py      :     0.031974
  8 H s       :     0.802581  s :     0.802581
      pz      :     0.035903  p :     0.066169
      px      :     0.016242
      py      :     0.014024
  9 H s       :     0.806027  s :     0.806027
      pz      :     0.013173  p :     0.064403
      px      :     0.031066
      py      :     0.020164
 10 H s       :     0.807020  s :     0.807020
      pz      :     0.028718  p :     0.069965
      px      :     0.015903
      py      :     0.025344
 11 H s       :     0.801799  s :     0.801799
      pz      :     0.023340  p :     0.062437
      px      :     0.017288
      py      :     0.021809
 12 H s       :     0.808824  s :     0.808824
      pz      :     0.016037  p :     0.070290
      px      :     0.019301
      py      :     0.034952
 13 H s       :     0.801632  s :     0.801632
      pz      :     0.035688  p :     0.068233
      px      :     0.016319
      py      :     0.016225
 14 H s       :     0.805777  s :     0.805777
      pz      :     0.015032  p :     0.065456
      px      :     0.016887
      py      :     0.033537
 15 C s       :     2.789329  s :     2.789329
      pz      :     1.011684  p :     3.038021
      px      :     1.023249
      py      :     1.003088
      dz2     :     0.099461  d :     0.399406
      dxz     :     0.039094
      dyz     :     0.094369
      dx2y2   :     0.098875
      dxy     :     0.067607
      f0      :     0.005120  f :     0.043708
      f+1     :     0.005154
      f-1     :     0.007331
      f+2     :     0.005371
      f-2     :     0.008122
      f+3     :     0.006534
      f-3     :     0.006074
 16 C s       :     2.804240  s :     2.804240
      pz      :     1.002805  p :     3.020786
      px      :     1.011477
      py      :     1.006504
      dz2     :     0.069348  d :     0.398416
      dxz     :     0.106752
      dyz     :     0.079518
      dx2y2   :     0.086757
      dxy     :     0.056041
      f0      :     0.007114  f :     0.043140
      f+1     :     0.006495
      f-1     :     0.005069
      f+2     :     0.006766
      f-2     :     0.006641
      f+3     :     0.005815
      f-3     :     0.005240
 17 C s       :     2.799576  s :     2.799576
      pz      :     1.017250  p :     3.034573
      px      :     1.019616
      py      :     0.997707
      dz2     :     0.103932  d :     0.387826
      dxz     :     0.049988
      dyz     :     0.057741
      dx2y2   :     0.080026
      dxy     :     0.096139
      f0      :     0.004859  f :     0.042284
      f+1     :     0.005773
      f-1     :     0.004216
      f+2     :     0.008601
      f-2     :     0.005776
      f+3     :     0.005451
      f-3     :     0.007608
 18 C s       :     2.797736  s :     2.797736
      pz      :     1.016551  p :     3.033652
      px      :     1.019186
      py      :     0.997916
      dz2     :     0.068296  d :     0.379648
      dxz     :     0.058748
      dyz     :     0.095534
      dx2y2   :     0.095126
      dxy     :     0.061944
      f0      :     0.004525  f :     0.041377
      f+1     :     0.005110
      f-1     :     0.007289
      f+2     :     0.005806
      f-2     :     0.006247
      f+3     :     0.007612
      f-3     :     0.004789
 19 C s       :     2.801870  s :     2.801870
      pz      :     1.014339  p :     3.023401
      px      :     1.009414
      py      :     0.999647
      dz2     :     0.066495  d :     0.401785
      dxz     :     0.074623
      dyz     :     0.088971
      dx2y2   :     0.065338
      dxy     :     0.106358
      f0      :     0.005168  f :     0.042688
      f+1     :     0.005537
      f-1     :     0.006666
      f+2     :     0.004611
      f-2     :     0.006495
      f+3     :     0.005997
      f-3     :     0.008213
 20 H s       :     0.803143  s :     0.803143
      pz      :     0.015566  p :     0.069371
      px      :     0.037639
      py      :     0.016165
 21 H s       :     0.805589  s :     0.805589
      pz      :     0.033606  p :     0.063851
      px      :     0.015057
      py      :     0.015188
 22 H s       :     0.800343  s :     0.800343
      pz      :     0.015775  p :     0.059867
      px      :     0.014204
      py      :     0.029888
 23 H s       :     0.799003  s :     0.799003
      pz      :     0.022759  p :     0.059549
      px      :     0.024694
      py      :     0.012096
 24 H s       :     0.811662  s :     0.811662
      pz      :     0.015116  p :     0.067209
      px      :     0.030438
      py      :     0.021654
 25 H s       :     0.806204  s :     0.806204
      pz      :     0.035792  p :     0.064248
      px      :     0.014507
      py      :     0.013948
 26 H s       :     0.806011  s :     0.806011
      pz      :     0.016347  p :     0.068358
      px      :     0.036680
      py      :     0.015330
 27 H s       :     0.798418  s :     0.798418
      pz      :     0.028703  p :     0.066517
      px      :     0.015672
      py      :     0.022142
 28 H s       :     0.805530  s :     0.805530
      pz      :     0.025653  p :     0.059090
      px      :     0.015576
      py      :     0.017861
 29 H s       :     0.802248  s :     0.802248
      pz      :     0.015317  p :     0.061943
      px      :     0.025105
      py      :     0.021521
 30 C s       :     2.790488  s :     2.790488
      pz      :     1.038625  p :     3.031883
      px      :     0.998043
      py      :     0.995214
      dz2     :     0.050216  d :     0.380834
      dxz     :     0.086534
      dyz     :     0.065962
      dx2y2   :     0.087763
      dxy     :     0.090358
      f0      :     0.005053  f :     0.042346
      f+1     :     0.004469
      f-1     :     0.004363
      f+2     :     0.005897
      f-2     :     0.004785
      f+3     :     0.009031
      f-3     :     0.008748
 31 C s       :     2.790710  s :     2.790710
      pz      :     1.034428  p :     3.032091
      px      :     0.988977
      py      :     1.008685
      dz2     :     0.047461  d :     0.397636
      dxz     :     0.072193
      dyz     :     0.082652
      dx2y2   :     0.094735
      dxy     :     0.100595
      f0      :     0.004630  f :     0.043325
      f+1     :     0.004375
      f-1     :     0.004561
      f+2     :     0.005013
      f-2     :     0.006564
      f+3     :     0.007855
      f-3     :     0.010327
 32 C s       :     2.787004  s :     2.787004
      pz      :     1.032832  p :     3.032446
      px      :     0.990962
      py      :     1.008652
      dz2     :     0.044621  d :     0.393607
      dxz     :     0.079705
      dyz     :     0.078453
      dx2y2   :     0.097537
      dxy     :     0.093291
      f0      :     0.003966  f :     0.043849
      f+1     :     0.005967
      f-1     :     0.005075
      f+2     :     0.005305
      f-2     :     0.004778
      f+3     :     0.008464
      f-3     :     0.010294
 33 C s       :     2.780461  s :     2.780461
      pz      :     1.032550  p :     3.030456
      px      :     1.002287
      py      :     0.995619
      dz2     :     0.052131  d :     0.410114
      dxz     :     0.090536
      dyz     :     0.072644
      dx2y2   :     0.092639
      dxy     :     0.102164
      f0      :     0.005011  f :     0.045751
      f+1     :     0.004322
      f-1     :     0.004228
      f+2     :     0.005896
      f-2     :     0.007294
      f+3     :     0.009682
      f-3     :     0.009317
 34 C s       :     2.790372  s :     2.790372
      pz      :     1.045565  p :     3.026964
      px      :     0.984684
      py      :     0.996715
      dz2     :     0.041338  d :     0.391696
      dxz     :     0.060331
      dyz     :     0.100065
      dx2y2   :     0.096853
      dxy     :     0.093107
      f0      :     0.003634  f :     0.041859
      f+1     :     0.004830
      f-1     :     0.005415
      f+2     :     0.005985
      f-2     :     0.005008
      f+3     :     0.010012
      f-3     :     0.006974
 35 H s       :     0.805175  s :     0.805175
      pz      :     0.033527  p :     0.067552
      px      :     0.017628
      py      :     0.016398
 36 H s       :     0.808215  s :     0.808215
      pz      :     0.027712  p :     0.070664
      px      :     0.026764
      py      :     0.016187
 37 H s       :     0.803541  s :     0.803541
      pz      :     0.025102  p :     0.065124
      px      :     0.020200
      py      :     0.019822
 38 H s       :     0.803832  s :     0.803832
      pz      :     0.031821  p :     0.064960
      px      :     0.014794
      py      :     0.018344
 39 H s       :     0.801072  s :     0.801072
      pz      :     0.026519  p :     0.058006
      px      :     0.012721
      py      :     0.018766
 40 H s       :     0.797704  s :     0.797704
      pz      :     0.030951  p :     0.075037
      px      :     0.024180
      py      :     0.019907
 41 H s       :     0.805457  s :     0.805457
      pz      :     0.031473  p :     0.062077
      px      :     0.017110
      py      :     0.013495
 42 H s       :     0.804269  s :     0.804269
      pz      :     0.026622  p :     0.071910
      px      :     0.026367
      py      :     0.018921
 43 H s       :     0.808172  s :     0.808172
      pz      :     0.029787  p :     0.071337
      px      :     0.016331
      py      :     0.025219
 44 H s       :     0.805911  s :     0.805911
      pz      :     0.028634  p :     0.066243
      px      :     0.014583
      py      :     0.023026
 45 C s       :     2.792119  s :     2.792119
      pz      :     0.997717  p :     3.025007
      px      :     1.007076
      py      :     1.020214
      dz2     :     0.086664  d :     0.387913
      dxz     :     0.092959
      dyz     :     0.074987
      dx2y2   :     0.097324
      dxy     :     0.035978
      f0      :     0.008818  f :     0.043058
      f+1     :     0.005752
      f-1     :     0.005676
      f+2     :     0.005898
      f-2     :     0.008189
      f+3     :     0.004243
      f-3     :     0.004483
 46 C s       :     2.783612  s :     2.783612
      pz      :     1.002875  p :     3.019805
      px      :     1.006730
      py      :     1.010200
      dz2     :     0.075437  d :     0.409483
      dxz     :     0.075952
      dyz     :     0.098951
      dx2y2   :     0.069188
      dxy     :     0.089955
      f0      :     0.006970  f :     0.046701
      f+1     :     0.006354
      f-1     :     0.006969
      f+2     :     0.005643
      f-2     :     0.007506
      f+3     :     0.005766
      f-3     :     0.007493
 47 C s       :     2.760915  s :     2.760915
      pz      :     1.006562  p :     3.029643
      px      :     1.016754
      py      :     1.006327
      dz2     :     0.093095  d :     0.434162
      dxz     :     0.114959
      dyz     :     0.064081
      dx2y2   :     0.096125
      dxy     :     0.065900
      f0      :     0.007783  f :     0.049554
      f+1     :     0.007225
      f-1     :     0.008630
      f+2     :     0.006841
      f-2     :     0.006826
      f+3     :     0.007021
      f-3     :     0.005228
 48 C s       :     2.779031  s :     2.779031
      pz      :     0.998176  p :     3.010827
      px      :     1.001753
      py      :     1.010898
      dz2     :     0.094664  d :     0.440999
      dxz     :     0.077788
      dyz     :     0.109708
      dx2y2   :     0.081976
      dxy     :     0.076864
      f0      :     0.008242  f :     0.050022
      f+1     :     0.009474
      f-1     :     0.006693
      f+2     :     0.007301
      f-2     :     0.006076
      f+3     :     0.004600
      f-3     :     0.007635
 49 C s       :     2.775679  s :     2.775679
      pz      :     0.996351  p :     3.032527
      px      :     1.009690
      py      :     1.026486
      dz2     :     0.071947  d :     0.417618
      dxz     :     0.101171
      dyz     :     0.082374
      dx2y2   :     0.072643
      dxy     :     0.089483
      f0      :     0.005383  f :     0.046735
      f+1     :     0.008036
      f-1     :     0.006109
      f+2     :     0.006316
      f-2     :     0.007667
      f+3     :     0.007762
      f-3     :     0.005461
 50 H s       :     0.804913  s :     0.804913
      pz      :     0.017104  p :     0.063720
      px      :     0.032602
      py      :     0.014013
 51 H s       :     0.800850  s :     0.800850
      pz      :     0.016236  p :     0.066345
      px      :     0.015029
      py      :     0.035080
 52 H s       :     0.799078  s :     0.799078
      pz      :     0.027788  p :     0.068547
      px      :     0.018748
      py      :     0.022010
 53 H s       :     0.799433  s :     0.799433
      pz      :     0.012909  p :     0.056538
      px      :     0.025039
      py      :     0.018590
 54 H s       :     0.803337  s :     0.803337
      pz      :     0.028594  p :     0.074991
      px      :     0.028230
      py      :     0.018167
 55 H s       :     0.797834  s :     0.797834
      pz      :     0.015423  p :     0.064103
      px      :     0.015245
      py      :     0.033434
 56 H s       :     0.802931  s :     0.802931
      pz      :     0.013146  p :     0.059008
      px      :     0.029068
      py      :     0.016794
 57 H s       :     0.802621  s :     0.802621
      pz      :     0.023025  p :     0.058833
      px      :     0.012871
      py      :     0.022937
 58 H s       :     0.803645  s :     0.803645
      pz      :     0.019250  p :     0.068158
      px      :     0.022086
      py      :     0.026822
 59 H s       :     0.800545  s :     0.800545
      pz      :     0.028573  p :     0.067544
      px      :     0.019470
      py      :     0.019501
 60 C s       :     2.778597  s :     2.778597
      pz      :     1.006450  p :     3.019594
      px      :     1.013478
      py      :     0.999666
      dz2     :     0.096244  d :     0.436442
      dxz     :     0.115725
      dyz     :     0.060030
      dx2y2   :     0.100418
      dxy     :     0.064025
      f0      :     0.006344  f :     0.049985
      f+1     :     0.008540
      f-1     :     0.007440
      f+2     :     0.005788
      f-2     :     0.009457
      f+3     :     0.005034
      f-3     :     0.007382
 61 C s       :     2.783114  s :     2.783114
      pz      :     1.013929  p :     3.021091
      px      :     1.017037
      py      :     0.990124
      dz2     :     0.098712  d :     0.415697
      dxz     :     0.054628
      dyz     :     0.057471
      dx2y2   :     0.086267
      dxy     :     0.118620
      f0      :     0.005187  f :     0.047176
      f+1     :     0.005309
      f-1     :     0.005759
      f+2     :     0.008075
      f-2     :     0.006706
      f+3     :     0.009310
      f-3     :     0.006829
 62 C s       :     2.780189  s :     2.780189
      pz      :     1.011297  p :     3.029786
      px      :     1.022409
      py      :     0.996081
      dz2     :     0.076359  d :     0.399410
      dxz     :     0.064970
      dyz     :     0.108769
      dx2y2   :     0.099306
      dxy     :     0.050005
      f0      :     0.007557  f :     0.045042
      f+1     :     0.005139
      f-1     :     0.007193
      f+2     :     0.006328
      f-2     :     0.006348
      f+3     :     0.007193
      f-3     :     0.005284
 63 C s       :     2.782010  s :     2.782010
      pz      :     1.006190  p :     3.019527
      px      :     1.005379
      py      :     1.007958
      dz2     :     0.084164  d :     0.405951
      dxz     :     0.095360
      dyz     :     0.054597
      dx2y2   :     0.079993
      dxy     :     0.091837
      f0      :     0.005306  f :     0.046424
      f+1     :     0.007399
      f-1     :     0.006403
      f+2     :     0.006170
      f-2     :     0.007825
      f+3     :     0.007778
      f-3     :     0.005543
 64 C s       :     2.763280  s :     2.763280
      pz      :     1.015098  p :     3.031298
      px      :     1.017855
      py      :     0.998344
      dz2     :     0.088314  d :     0.424423
      dxz     :     0.056375
      dyz     :     0.112759
      dx2y2   :     0.086819
      dxy     :     0.080156
      f0      :     0.006865  f :     0.048592
      f+1     :     0.007487
      f-1     :     0.006918
      f+2     :     0.006198
      f-2     :     0.007766
      f+3     :     0.004595
      f-3     :     0.008762
 65 H s       :     0.804277  s :     0.804277
      pz      :     0.012050  p :     0.059764
      px      :     0.012831
      py      :     0.034882
 66 H s       :     0.798085  s :     0.798085
      pz      :     0.025502  p :     0.062700
      px      :     0.021179
      py      :     0.016019
 67 H s       :     0.794161  s :     0.794161
      pz      :     0.035099  p :     0.066973
      px      :     0.016039
      py      :     0.015835
 68 H s       :     0.803312  s :     0.803312
      pz      :     0.014899  p :     0.065463
      px      :     0.024045
      py      :     0.026519
 69 H s       :     0.806054  s :     0.806054
      pz      :     0.024047  p :     0.063199
      px      :     0.014101
      py      :     0.025051
 70 H s       :     0.802193  s :     0.802193
      pz      :     0.019101  p :     0.073772
      px      :     0.037326
      py      :     0.017345
 71 H s       :     0.804487  s :     0.804487
      pz      :     0.015371  p :     0.069104
      px      :     0.020245
      py      :     0.033488
 72 H s       :     0.798267  s :     0.798267
      pz      :     0.026403  p :     0.059631
      px      :     0.019822
      py      :     0.013406
 73 H s       :     0.799906  s :     0.799906
      pz      :     0.017379  p :     0.073862
      px      :     0.035251
      py      :     0.021231
 74 H s       :     0.800588  s :     0.800588
      pz      :     0.028520  p :     0.067253
      px      :     0.015273
      py      :     0.023460
 75 C s       :     2.771841  s :     2.771841
      pz      :     0.993043  p :     3.021300
      px      :     1.027809
      py      :     1.000448
      dz2     :     0.113885  d :     0.428022
      dxz     :     0.075862
      dyz     :     0.098460
      dx2y2   :     0.063426
      dxy     :     0.076389
      f0      :     0.008636  f :     0.048829
      f+1     :     0.006783
      f-1     :     0.009156
      f+2     :     0.009417
      f-2     :     0.006898
      f+3     :     0.005509
      f-3     :     0.002430
 76 C s       :     2.770177  s :     2.770177
      pz      :     0.993263  p :     3.012290
      px      :     1.011773
      py      :     1.007254
      dz2     :     0.070715  d :     0.449263
      dxz     :     0.105703
      dyz     :     0.106529
      dx2y2   :     0.074232
      dxy     :     0.092084
      f0      :     0.007623  f :     0.051744
      f+1     :     0.004057
      f-1     :     0.012033
      f+2     :     0.007174
      f-2     :     0.007013
      f+3     :     0.005089
      f-3     :     0.008754
 77 C s       :     2.771034  s :     2.771034
      pz      :     0.998253  p :     3.014190
      px      :     1.011690
      py      :     1.004247
      dz2     :     0.104765  d :     0.439401
      dxz     :     0.086442
      dyz     :     0.100608
      dx2y2   :     0.056198
      dxy     :     0.091389
      f0      :     0.007406  f :     0.051106
      f+1     :     0.006792
      f-1     :     0.013249
      f+2     :     0.007934
      f-2     :     0.005667
      f+3     :     0.005449
      f-3     :     0.004609
 78 C s       :     2.755729  s :     2.755729
      pz      :     0.999764  p :     3.018271
      px      :     1.007662
      py      :     1.010844
      dz2     :     0.094662  d :     0.443388
      dxz     :     0.075707
      dyz     :     0.124105
      dx2y2   :     0.088949
      dxy     :     0.059964
      f0      :     0.009421  f :     0.049915
      f+1     :     0.008893
      f-1     :     0.007905
      f+2     :     0.005432
      f-2     :     0.006769
      f+3     :     0.005335
      f-3     :     0.006160
 79 C s       :     2.770461  s :     2.770461
      pz      :     1.001751  p :     3.027016
      px      :     1.020175
      py      :     1.005090
      dz2     :     0.075585  d :     0.415498
      dxz     :     0.063853
      dyz     :     0.110537
      dx2y2   :     0.095096
      dxy     :     0.070428
      f0      :     0.009158  f :     0.048374
      f+1     :     0.006189
      f-1     :     0.007255
      f+2     :     0.004755
      f-2     :     0.009058
      f+3     :     0.005408
      f-3     :     0.006551
 80 H s       :     0.808365  s :     0.808365
      pz      :     0.013864  p :     0.065208
      px      :     0.020848
      py      :     0.030496
 81 H s       :     0.796773  s :     0.796773
      pz      :     0.018458  p :     0.068592
      px      :     0.033935
      py      :     0.016199
 82 H s       :     0.802122  s :     0.802122
      pz      :     0.022328  p :     0.059582
      px      :     0.024454
      py      :     0.012801
 83 H s       :     0.799293  s :     0.799293
      pz      :     0.018290  p :     0.062756
      px      :     0.025729
      py      :     0.018737
 84 H s       :     0.800683  s :     0.800683
      pz      :     0.011885  p :     0.056624
      px      :     0.021164
      py      :     0.023574
 85 H s       :     0.793903  s :     0.793903
      pz      :     0.018226  p :     0.063146
      px      :     0.030099
      py      :     0.014821
 86 H s       :     0.801822  s :     0.801822
      pz      :     0.024902  p :     0.074971
      px      :     0.019336
      py      :     0.030732
 87 H s       :     0.793272  s :     0.793272
      pz      :     0.014524  p :     0.061843
      px      :     0.032170
      py      :     0.015149
 88 H s       :     0.800738  s :     0.800738
      pz      :     0.016566  p :     0.067905
      px      :     0.036032
      py      :     0.015307
 89 H s       :     0.796397  s :     0.796397
      pz      :     0.023818  p :     0.066225
      px      :     0.017041
      py      :     0.025366


                      *****************************
                      * 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      6.2027     6.0000    -0.2027     3.9840     3.6719     0.3120
  1 C      6.2349     6.0000    -0.2349     3.9892     3.6660     0.3231
  2 C      6.2120     6.0000    -0.2120     3.9772     3.6542     0.3230
  3 C      6.2182     6.0000    -0.2182     3.9877     3.6681     0.3196
  4 C      6.2374     6.0000    -0.2374     3.9968     3.6795     0.3173
  5 H      0.8878     1.0000     0.1122     0.9837     0.9333     0.0504
  6 H      0.8894     1.0000     0.1106     0.9837     0.9371     0.0466
  7 H      0.8890     1.0000     0.1110     0.9777     0.9266     0.0510
  8 H      0.8897     1.0000     0.1103     0.9797     0.9288     0.0509
  9 H      0.8849     1.0000     0.1151     0.9792     0.9283     0.0509
 10 H      0.8945     1.0000     0.1055     0.9831     0.9331     0.0500
 11 H      0.8990     1.0000     0.1010     0.9791     0.9264     0.0526
 12 H      0.8824     1.0000     0.1176     0.9787     0.9303     0.0484
 13 H      0.8873     1.0000     0.1127     0.9764     0.9268     0.0497
 14 H      0.8900     1.0000     0.1100     0.9786     0.9277     0.0509
 15 C      6.2361     6.0000    -0.2361     3.9967     3.6775     0.3192
 16 C      6.1735     6.0000    -0.1735     3.9836     3.6571     0.3265
 17 C      6.2685     6.0000    -0.2685     3.9915     3.6638     0.3277
 18 C      6.1960     6.0000    -0.1960     3.9520     3.6316     0.3204
 19 C      6.2586     6.0000    -0.2586     3.9827     3.6562     0.3264
 20 H      0.8868     1.0000     0.1132     0.9774     0.9276     0.0498
 21 H      0.8798     1.0000     0.1202     0.9773     0.9262     0.0510
 22 H      0.8867     1.0000     0.1133     0.9778     0.9245     0.0533
 23 H      0.8970     1.0000     0.1030     0.9869     0.9329     0.0540
 24 H      0.9065     1.0000     0.0935     0.9919     0.9390     0.0529
 25 H      0.8764     1.0000     0.1236     0.9726     0.9214     0.0512
 26 H      0.8741     1.0000     0.1259     0.9795     0.9306     0.0489
 27 H      0.8917     1.0000     0.1083     0.9810     0.9292     0.0517
 28 H      0.8842     1.0000     0.1158     0.9771     0.9232     0.0539
 29 H      0.8849     1.0000     0.1151     0.9716     0.9186     0.0530
 30 C      6.1981     6.0000    -0.1981     3.9775     3.6613     0.3161
 31 C      6.2565     6.0000    -0.2565     3.9976     3.6767     0.3209
 32 C      6.1906     6.0000    -0.1906     3.9697     3.6547     0.3149
 33 C      6.2303     6.0000    -0.2303     3.9813     3.6653     0.3160
 34 C      6.2372     6.0000    -0.2372     3.9688     3.6482     0.3206
 35 H      0.8917     1.0000     0.1083     0.9796     0.9295     0.0501
 36 H      0.8880     1.0000     0.1120     0.9805     0.9318     0.0487
 37 H      0.8883     1.0000     0.1117     0.9774     0.9260     0.0514
 38 H      0.8839     1.0000     0.1161     0.9742     0.9229     0.0513
 39 H      0.8883     1.0000     0.1117     0.9802     0.9267     0.0534
 40 H      0.8911     1.0000     0.1089     0.9968     0.9477     0.0492
 41 H      0.8901     1.0000     0.1099     0.9753     0.9233     0.0521
 42 H      0.8878     1.0000     0.1122     0.9767     0.9278     0.0489
 43 H      0.8870     1.0000     0.1130     0.9783     0.9286     0.0496
 44 H      0.8920     1.0000     0.1080     0.9764     0.9249     0.0515
 45 C      6.2248     6.0000    -0.2248     4.0099     3.6921     0.3178
 46 C      6.2037     6.0000    -0.2037     3.9981     3.6842     0.3139
 47 C      6.2132     6.0000    -0.2132     3.9831     3.6761     0.3070
 48 C      6.2336     6.0000    -0.2336     3.9652     3.6477     0.3175
 49 C      6.2126     6.0000    -0.2126     3.9509     3.6347     0.3162
 50 H      0.8825     1.0000     0.1175     0.9775     0.9269     0.0505
 51 H      0.8925     1.0000     0.1075     0.9801     0.9291     0.0510
 52 H      0.8919     1.0000     0.1081     0.9808     0.9313     0.0495
 53 H      0.8864     1.0000     0.1136     0.9775     0.9241     0.0534
 54 H      0.8909     1.0000     0.1091     0.9816     0.9343     0.0473
 55 H      0.8949     1.0000     0.1051     0.9763     0.9246     0.0517
 56 H      0.9012     1.0000     0.0988     0.9744     0.9202     0.0541
 57 H      0.8847     1.0000     0.1153     0.9731     0.9204     0.0527
 58 H      0.8797     1.0000     0.1203     0.9739     0.9243     0.0496
 59 H      0.9077     1.0000     0.0923     0.9857     0.9337     0.0520
 60 C      6.2500     6.0000    -0.2500     3.9607     3.6399     0.3208
 61 C      6.1918     6.0000    -0.1918     3.9618     3.6421     0.3197
 62 C      6.2328     6.0000    -0.2328     4.0181     3.6990     0.3191
 63 C      6.2079     6.0000    -0.2079     3.9819     3.6639     0.3180
 64 C      6.1907     6.0000    -0.1907     4.0053     3.6947     0.3106
 65 H      0.8746     1.0000     0.1254     0.9784     0.9268     0.0516
 66 H      0.9054     1.0000     0.0946     0.9745     0.9206     0.0538
 67 H      0.9014     1.0000     0.0986     0.9802     0.9285     0.0517
 68 H      0.8842     1.0000     0.1158     0.9777     0.9271     0.0507
 69 H      0.8859     1.0000     0.1141     0.9798     0.9288     0.0510
 70 H      0.8962     1.0000     0.1038     0.9909     0.9413     0.0495
 71 H      0.8823     1.0000     0.1177     0.9913     0.9428     0.0485
 72 H      0.9075     1.0000     0.0925     0.9837     0.9281     0.0555
 73 H      0.8966     1.0000     0.1034     0.9795     0.9319     0.0476
 74 H      0.8891     1.0000     0.1109     0.9786     0.9284     0.0502
 75 C      6.2435     6.0000    -0.2435     3.9625     3.6441     0.3185
 76 C      6.2185     6.0000    -0.2185     3.9617     3.6471     0.3146
 77 C      6.2175     6.0000    -0.2175     4.0068     3.6942     0.3127
 78 C      6.1803     6.0000    -0.1803     4.0109     3.7060     0.3049
 79 C      6.2334     6.0000    -0.2334     3.9963     3.6803     0.3160
 80 H      0.8911     1.0000     0.1089     0.9781     0.9271     0.0510
 81 H      0.8947     1.0000     0.1053     0.9800     0.9287     0.0513
 82 H      0.8892     1.0000     0.1108     0.9751     0.9228     0.0524
 83 H      0.8924     1.0000     0.1076     0.9746     0.9223     0.0523
 84 H      0.8912     1.0000     0.1088     0.9761     0.9229     0.0532
 85 H      0.8894     1.0000     0.1106     0.9797     0.9281     0.0516
 86 H      0.8918     1.0000     0.1082     0.9849     0.9376     0.0473
 87 H      0.8854     1.0000     0.1146     0.9764     0.9251     0.0514
 88 H      0.8822     1.0000     0.1178     0.9773     0.9282     0.0491
 89 H      0.9019     1.0000     0.0981     0.9889     0.9373     0.0516

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9138 B(  0-C ,  4-C ) :   0.9102 B(  0-C ,  5-H ) :   0.9427 
B(  0-C ,  6-H ) :   0.9473 B(  1-C ,  2-C ) :   0.9144 B(  1-C ,  7-H ) :   0.9328 
B(  1-C ,  8-H ) :   0.9375 B(  2-C ,  3-C ) :   0.9130 B(  2-C ,  9-H ) :   0.9308 
B(  2-C , 10-H ) :   0.9386 B(  3-C ,  4-C ) :   0.9223 B(  3-C , 11-H ) :   0.9340 
B(  3-C , 12-H ) :   0.9360 B(  4-C , 13-H ) :   0.9405 B(  4-C , 14-H ) :   0.9361 
B( 15-C , 16-C ) :   0.9268 B( 15-C , 19-C ) :   0.9069 B( 15-C , 20-H ) :   0.9474 
B( 15-C , 21-H ) :   0.9309 B( 16-C , 17-C ) :   0.9093 B( 16-C , 22-H ) :   0.9280 
B( 16-C , 23-H ) :   0.9367 B( 17-C , 18-C ) :   0.8997 B( 17-C , 24-H ) :   0.9369 
B( 17-C , 25-H ) :   0.9392 B( 18-C , 19-C ) :   0.9135 B( 18-C , 26-H ) :   0.9330 
B( 18-C , 27-H ) :   0.9410 B( 19-C , 28-H ) :   0.9274 B( 19-C , 29-H ) :   0.9392 
B( 30-C , 31-C ) :   0.9114 B( 30-C , 34-C ) :   0.9066 B( 30-C , 35-H ) :   0.9414 
B( 30-C , 36-H ) :   0.9417 B( 31-C , 32-C ) :   0.9106 B( 31-C , 37-H ) :   0.9397 
B( 31-C , 38-H ) :   0.9395 B( 32-C , 33-C ) :   0.9106 B( 32-C , 39-H ) :   0.9287 
B( 32-C , 40-H ) :   0.9493 B( 33-C , 34-C ) :   0.9040 B( 33-C , 41-H ) :   0.9334 
B( 33-C , 42-H ) :   0.9499 B( 34-C , 43-H ) :   0.9415 B( 34-C , 44-H ) :   0.9448 
B( 45-C , 46-C ) :   0.9322 B( 45-C , 49-C ) :   0.9051 B( 45-C , 50-H ) :   0.9334 
B( 45-C , 51-H ) :   0.9386 B( 46-C , 47-C ) :   0.9154 B( 46-C , 52-H ) :   0.9456 
B( 46-C , 53-H ) :   0.9253 B( 47-C , 48-C ) :   0.9167 B( 47-C , 54-H ) :   0.9510 
B( 47-C , 55-H ) :   0.9335 B( 48-C , 49-C ) :   0.8988 B( 48-C , 56-H ) :   0.9388 
B( 48-C , 57-H ) :   0.9336 B( 49-C , 58-H ) :   0.9362 B( 49-C , 59-H ) :   0.9478 
B( 60-C , 61-C ) :   0.8958 B( 60-C , 64-C ) :   0.9187 B( 60-C , 65-H ) :   0.9252 
B( 60-C , 66-H ) :   0.9437 B( 61-C , 62-C ) :   0.9347 B( 61-C , 67-H ) :   0.9414 
B( 61-C , 68-H ) :   0.9282 B( 62-C , 63-C ) :   0.9105 B( 62-C , 69-H ) :   0.9296 
B( 62-C , 70-H ) :   0.9428 B( 63-C , 64-C ) :   0.9233 B( 63-C , 71-H ) :   0.9385 
B( 63-C , 72-H ) :   0.9339 B( 64-C , 73-H ) :   0.9413 B( 64-C , 74-H ) :   0.9338 
B( 75-C , 76-C ) :   0.9012 B( 75-C , 79-C ) :   0.9150 B( 75-C , 80-H ) :   0.9378 
B( 75-C , 81-H ) :   0.9423 B( 76-C , 77-C ) :   0.9225 B( 76-C , 82-H ) :   0.9376 
B( 76-C , 83-H ) :   0.9388 B( 77-C , 78-C ) :   0.9389 B( 77-C , 84-H ) :   0.9274 
B( 77-C , 85-H ) :   0.9344 B( 78-C , 79-C ) :   0.9207 B( 78-C , 86-H ) :   0.9462 
B( 78-C , 87-H ) :   0.9361 B( 79-C , 88-H ) :   0.9344 B( 79-C , 89-H ) :   0.9361 



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

Total time                : 1730.731 sec
Integral trafo            :   17.033 sec (  1.0%)
FC preparation            :   39.169 sec (  2.3%)
I/O of integrals          :    0.553 sec (  0.0%)
K(i,j) Operators          :  100.098 sec (  5.8%)
T(i,j) pair energies      :    8.260 sec (  0.5%)
V-calculation             :    0.125 sec (  0.0%)
V**(-1/2)                 :    0.825 sec (  0.0%)
Gamma(ia|P)               :   92.447 sec (  5.3%)
Gamma-Trafo               :    6.730 sec (  0.4%)
D(virtual)                :    2.753 sec (  0.2%)
D(internal)               :  266.860 sec ( 15.4%)
W(virtual)                :    5.501 sec (  0.3%)
W(internal)               :  545.867 sec ( 31.5%)
L(virtual)                :   77.842 sec (  4.5%)
L(internal)               :    3.403 sec (  0.2%)
G(D)                      :   22.753 sec (  1.3%)
G(Z)                      :   23.651 sec (  1.4%)
Z-Vector Solution         :   50.940 sec (  2.9%)
3-Index Derivative        :  117.417 sec (  6.8%)
2-Index Derivative        :    1.194 sec (  0.1%)
Separable Gradient (RIJ)  :   20.641 sec (  1.2%)
Separable Gradient (COSX) :  155.965 sec (  9.0%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.278090546 Eh
---------------------------------------

The final MP2 gradient
  0:   0.03053476   0.03731146  -0.02131851
  1:   0.00898909   0.02432467   0.00234875
  2:  -0.02463439  -0.02728883   0.03228706
  3:   0.00620743  -0.04568278  -0.02312860
  4:   0.01787780   0.00046158  -0.00387457
  5:  -0.00393322  -0.00132160   0.00186519
  6:  -0.02953374  -0.03211921   0.02500422
  7:   0.00252198   0.00975286  -0.00634987
  8:   0.00152602  -0.01066604   0.00057943
  9:  -0.00248491   0.01403229  -0.00139585
 10:   0.00491312   0.00972037  -0.01170176
 11:  -0.00682841   0.01178524  -0.00233923
 12:   0.00605545   0.01533795   0.00407705
 13:  -0.00673316  -0.00157312   0.00987386
 14:  -0.00544171  -0.00359409  -0.00638977
 15:  -0.01955200  -0.00479833   0.00929893
 16:  -0.00554172  -0.01584661   0.00888449
 17:   0.00371779   0.02840933  -0.01641186
 18:   0.03496006  -0.01250990   0.01167560
 19:   0.00085383   0.01510565  -0.01837616
 20:   0.01389038   0.00476550  -0.00346855
 21:  -0.00442620  -0.00266220   0.01155556
 22:   0.01842321   0.01577897   0.01351165
 23:  -0.01102446  -0.00754758  -0.02702111
 24:  -0.00140717  -0.00279211   0.00034511
 25:  -0.00184614  -0.00367692  -0.00954795
 26:  -0.00369275   0.00591829  -0.00334632
 27:  -0.01332498   0.00492395   0.00010248
 28:   0.00750940  -0.01868263   0.01708609
 29:  -0.01836588  -0.00749343   0.00619503
 30:   0.05341376   0.00360772  -0.00706786
 31:   0.00052518  -0.00014472  -0.00229496
 32:  -0.01121094   0.00712080   0.04426623
 33:  -0.02839243   0.01438946   0.03188986
 34:  -0.01968991  -0.00968080  -0.01479883
 35:  -0.00531791   0.00274057  -0.00315562
 36:  -0.01220997   0.00456422   0.01245038
 37:   0.01054439  -0.00459769   0.00068756
 38:   0.00439034   0.00012523   0.00284990
 39:  -0.00658961   0.01164816  -0.02573467
 40:   0.00818393  -0.02827951  -0.02760348
 41:  -0.01118969  -0.00450706  -0.00808898
 42:   0.01923437  -0.00363551  -0.01985114
 43:  -0.00350749   0.00848900   0.01972585
 44:   0.00198623  -0.00283808  -0.00350609
 45:   0.02057076  -0.00307522   0.00765840
 46:  -0.02810697   0.02349976   0.01056021
 47:  -0.02134208   0.03143526   0.03846037
 48:   0.04815496  -0.01055273   0.01144141
 49:  -0.02682696   0.01058924   0.00891625
 50:   0.00782598  -0.00237552  -0.00626480
 51:  -0.00941921  -0.00296863  -0.00066574
 52:  -0.00661060  -0.00941121  -0.01252527
 53:   0.02243460  -0.02384143   0.00550454
 54:   0.03267063   0.00202689  -0.03020676
 55:  -0.01027868  -0.00272337  -0.01038108
 56:  -0.01577595   0.01046575   0.00492209
 57:  -0.00381332  -0.00930949  -0.02451811
 58:  -0.00166751  -0.01646978  -0.00805262
 59:  -0.00783725   0.00260895   0.00536965
 60:  -0.01992188   0.00621531   0.02695831
 61:  -0.00662212   0.00453241   0.00973922
 62:  -0.02243639  -0.02818620   0.01076112
 63:   0.03678060  -0.02994070  -0.01195763
 64:   0.01785686  -0.00103689  -0.00212189
 65:   0.00864543   0.02267020  -0.00678118
 66:  -0.00811480  -0.00695366  -0.01330001
 67:   0.02314840  -0.01557068   0.00843456
 68:   0.01268780   0.01513395   0.00747605
 69:  -0.00266551  -0.00765976  -0.00781333
 70:   0.02825714   0.01068308  -0.01046329
 71:  -0.00619269   0.00954293  -0.00881399
 72:  -0.01504713   0.01829026   0.01188092
 73:  -0.04070993   0.00166855  -0.00465991
 74:  -0.00546571   0.00144993  -0.01049143
 75:  -0.02242812   0.00051432  -0.00364434
 76:  -0.00683267   0.02778197  -0.03528570
 77:  -0.00346335  -0.03284104  -0.01793344
 78:   0.02706317   0.01779528   0.00224888
 79:   0.01149275   0.03437121  -0.02567293
 80:   0.00230203  -0.00321633  -0.00215407
 81:  -0.01169917   0.01564013   0.01007798
 82:   0.01469040   0.00432926   0.01190848
 83:  -0.00254903  -0.01455640  -0.00257344
 84:   0.01740590   0.02259630   0.00241386
 85:  -0.00386491  -0.01277548   0.01603144
 86:  -0.00671991  -0.04049022   0.02506821
 87:  -0.00905174   0.00295713  -0.00168191
 88:  -0.00306708  -0.01318894   0.00831356
 89:  -0.00262482  -0.00779814   0.01389007

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.264977
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.278090546451
-------------------------   --------------------


                            ***************************************
                            *     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  = (41.929002, 35.903963 38.966141)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.49540       0.63589       0.37316
Nuclear contribution   :     -0.49004      -0.70694      -0.33740
                        -----------------------------------------
Total Dipole Moment    :      0.00536      -0.07105       0.03576
                        -----------------------------------------
Magnitude (a.u.)       :      0.07972
Magnitude (Debye)      :      0.20263



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002456     0.001851     0.001565 
Rotational constants in MHz :    73.631015    55.485247    46.908493 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.014494     0.077521     0.011651 
x,y,z [Debye]:     0.036840     0.197044     0.029615 

 

                         *** 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  = (41.929002, 35.903963 38.966141)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.49443       0.63511       0.37338
Nuclear contribution   :     -0.49004      -0.70694      -0.33740
                        -----------------------------------------
Total Dipole Moment    :      0.00439      -0.07183       0.03598
                        -----------------------------------------
Magnitude (a.u.)       :      0.08046
Magnitude (Debye)      :      0.20451



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002456     0.001851     0.001565 
Rotational constants in MHz :    73.631015    55.485247    46.908493 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.015256     0.078237     0.010939 
x,y,z [Debye]:     0.038777     0.198863     0.027805 

 

                           *** 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  = (41.929002, 35.903963 38.966141)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.47419       0.63008       0.37349
Nuclear contribution   :     -0.49004      -0.70694      -0.33740
                        -----------------------------------------
Total Dipole Moment    :     -0.01584      -0.07685       0.03609
                        -----------------------------------------
Magnitude (a.u.)       :      0.08637
Magnitude (Debye)      :      0.21954



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002456     0.001851     0.001565 
Rotational constants in MHz :    73.631015    55.485247    46.908493 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.029145     0.081189    -0.004331 
x,y,z [Debye]:     0.074081     0.206366    -0.011008 

 

Timings for individual modules:

Sum of individual times         ...     1954.418 sec (=  32.574 min)
GTO integral calculation        ...        5.507 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      214.552 sec (=   3.576 min)  11.0 %
MP2 module                      ...     1734.359 sec (=  28.906 min)  88.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 40 seconds 443 msec
