
                                 *****************
                                 * 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  21.45  22.73  17.33  #1
| 14>   C  22.27  24.05  17.49  #2
| 15>   C  21.96  24.91  16.24  #3
| 16>   C  20.8  24.26  15.47  #4
| 17>   C  20.4  22.93  16.17  #5
| 18>   H  20.93  22.47  18.25  #6
| 19>   H  22.04  21.81  17.16  #7
| 20>   H  23.35  23.85  17.49  #8
| 21>   H  22.01  24.68  18.31  #9
| 22>   H  22.81  25.11  15.6  #10
| 23>   H  21.7  25.95  16.59  #11
| 24>   H  21.18  23.85  14.52  #12
| 25>   H  19.92  24.85  15.25  #13
| 26>   H  20.47  22.08  15.46  #14
| 27>   H  19.32  22.9  16.43  #15
| 28>   C  25.33  19.49  16.19  #16
| 29>   C  24.16  20.66  16.09  #17
| 30>   C  23.15  20.23  15.01  #18
| 31>   C  23.72  18.99  14.39  #19
| 32>   C  24.84  18.37  15.32  #20
| 33>   H  25.33  19.07  17.27  #21
| 34>   H  26.37  19.84  16.02  #22
| 35>   H  24.56  21.61  15.79  #23
| 36>   H  23.67  20.74  17.08  #24
| 37>   H  23.05  21.09  14.36  #25
| 38>   H  22.14  19.99  15.41  #26
| 39>   H  24.09  19.23  13.41  #27
| 40>   H  22.94  18.19  14.2  #28
| 41>   H  25.63  18.05  14.7  #29
| 42>   H  24.46  17.49  15.85  #30
| 43>   C  20.69  30.05  17.95  #31
| 44>   C  20.87  28.85  18.8  #32
| 45>   C  22.49  28.77  18.81  #33
| 46>   C  23.12  30.14  18.51  #34
| 47>   C  21.92  30.93  18.09  #35
| 48>   H  19.79  30.53  18.42  #36
| 49>   H  20.52  29.72  16.95  #37
| 50>   H  20.44  27.96  18.34  #38
| 51>   H  20.49  29.03  19.8  #39
| 52>   H  22.73  28.19  17.94  #40
| 53>   H  22.87  28.37  19.74  #41
| 54>   H  23.84  30.14  17.66  #42
| 55>   H  23.63  30.64  19.33  #43
| 56>   H  22.07  31.35  17.13  #44
| 57>   H  21.72  31.7  18.85  #45
| 58>   C  20.94  19.94  11.78  #46
| 59>   C  19.92  19.83  10.58  #47
| 60>   C  18.62  20.12  11.23  #48
| 61>   C  18.73  20.53  12.63  #49
| 62>   C  20.22  20.28  13.06  #50
| 63>   H  21.77  20.68  11.59  #51
| 64>   H  21.37  18.95  11.83  #52
| 65>   H  20.15  18.79  10.32  #53
| 66>   H  20.1  20.42  9.66  #54
| 67>   H  18.04  19.23  11.24  #55
| 68>   H  17.96  20.72  10.65  #56
| 69>   H  18.05  19.85  13.17  #57
| 70>   H  18.35  21.49  12.88  #58
| 71>   H  20.31  19.61  13.98  #59
| 72>   H  20.59  21.24  13.34  #60
| 73>   C  23.85  27.22  22.42  #61
| 74>   C  23.65  26.03  21.48  #62
| 75>   C  22.1  25.81  21.28  #63
| 76>   C  21.38  26.91  22.1  #64
| 77>   C  22.4  27.66  22.92  #65
| 78>   H  24.44  28.1  22.01  #66
| 79>   H  24.41  26.8  23.26  #67
| 80>   H  24.19  25.16  21.91  #68
| 81>   H  24.18  26.09  20.56  #69
| 82>   H  21.85  24.79  21.66  #70
| 83>   H  21.82  25.89  20.15  #71
| 84>   H  20.67  26.43  22.71  #72
| 85>   H  20.89  27.67  21.49  #73
| 86>   H  22.39  27.35  23.94  #74
| 87>   H  22.28  28.75  22.94  #75
| 88>   C  27.77  24.54  19.39  #76
| 89>   C  26.31  24.04  19.69  #77
| 90>   C  26.06  22.89  18.68  #78
| 91>   C  26.91  23.24  17.46  #79
| 92>   C  27.86  24.39  17.92  #80
| 93>   H  28.51  24.08  20.01  #81
| 94>   H  27.89  25.58  19.61  #82
| 95>   H  25.51  24.83  19.58  #83
| 96>   H  26.33  23.63  20.63  #84
| 97>   H  25.02  22.7  18.43  #85
| 98>   H  26.41  21.9  19.16  #86
| 99>   H  26.34  23.57  16.57  #87
|100>   H  27.46  22.35  17.16  #88
|101>   H  27.79  25.32  17.38  #89
|102>   H  28.91  24.11  17.77  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     21.450000   22.730000   17.330000
  C     22.270000   24.050000   17.490000
  C     21.960000   24.910000   16.240000
  C     20.800000   24.260000   15.470000
  C     20.400000   22.930000   16.170000
  H     20.930000   22.470000   18.250000
  H     22.040000   21.810000   17.160000
  H     23.350000   23.850000   17.490000
  H     22.010000   24.680000   18.310000
  H     22.810000   25.110000   15.600000
  H     21.700000   25.950000   16.590000
  H     21.180000   23.850000   14.520000
  H     19.920000   24.850000   15.250000
  H     20.470000   22.080000   15.460000
  H     19.320000   22.900000   16.430000
  C     25.330000   19.490000   16.190000
  C     24.160000   20.660000   16.090000
  C     23.150000   20.230000   15.010000
  C     23.720000   18.990000   14.390000
  C     24.840000   18.370000   15.320000
  H     25.330000   19.070000   17.270000
  H     26.370000   19.840000   16.020000
  H     24.560000   21.610000   15.790000
  H     23.670000   20.740000   17.080000
  H     23.050000   21.090000   14.360000
  H     22.140000   19.990000   15.410000
  H     24.090000   19.230000   13.410000
  H     22.940000   18.190000   14.200000
  H     25.630000   18.050000   14.700000
  H     24.460000   17.490000   15.850000
  C     20.690000   30.050000   17.950000
  C     20.870000   28.850000   18.800000
  C     22.490000   28.770000   18.810000
  C     23.120000   30.140000   18.510000
  C     21.920000   30.930000   18.090000
  H     19.790000   30.530000   18.420000
  H     20.520000   29.720000   16.950000
  H     20.440000   27.960000   18.340000
  H     20.490000   29.030000   19.800000
  H     22.730000   28.190000   17.940000
  H     22.870000   28.370000   19.740000
  H     23.840000   30.140000   17.660000
  H     23.630000   30.640000   19.330000
  H     22.070000   31.350000   17.130000
  H     21.720000   31.700000   18.850000
  C     20.940000   19.940000   11.780000
  C     19.920000   19.830000   10.580000
  C     18.620000   20.120000   11.230000
  C     18.730000   20.530000   12.630000
  C     20.220000   20.280000   13.060000
  H     21.770000   20.680000   11.590000
  H     21.370000   18.950000   11.830000
  H     20.150000   18.790000   10.320000
  H     20.100000   20.420000    9.660000
  H     18.040000   19.230000   11.240000
  H     17.960000   20.720000   10.650000
  H     18.050000   19.850000   13.170000
  H     18.350000   21.490000   12.880000
  H     20.310000   19.610000   13.980000
  H     20.590000   21.240000   13.340000
  C     23.850000   27.220000   22.420000
  C     23.650000   26.030000   21.480000
  C     22.100000   25.810000   21.280000
  C     21.380000   26.910000   22.100000
  C     22.400000   27.660000   22.920000
  H     24.440000   28.100000   22.010000
  H     24.410000   26.800000   23.260000
  H     24.190000   25.160000   21.910000
  H     24.180000   26.090000   20.560000
  H     21.850000   24.790000   21.660000
  H     21.820000   25.890000   20.150000
  H     20.670000   26.430000   22.710000
  H     20.890000   27.670000   21.490000
  H     22.390000   27.350000   23.940000
  H     22.280000   28.750000   22.940000
  C     27.770000   24.540000   19.390000
  C     26.310000   24.040000   19.690000
  C     26.060000   22.890000   18.680000
  C     26.910000   23.240000   17.460000
  C     27.860000   24.390000   17.920000
  H     28.510000   24.080000   20.010000
  H     27.890000   25.580000   19.610000
  H     25.510000   24.830000   19.580000
  H     26.330000   23.630000   20.630000
  H     25.020000   22.700000   18.430000
  H     26.410000   21.900000   19.160000
  H     26.340000   23.570000   16.570000
  H     27.460000   22.350000   17.160000
  H     27.790000   25.320000   17.380000
  H     28.910000   24.110000   17.770000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   40.534626   42.953475   32.748954
   1 C     6.0000    0    12.011   42.084201   45.447914   33.051310
   2 C     6.0000    0    12.011   41.498386   47.073078   30.689152
   3 C     6.0000    0    12.011   39.306304   45.844756   29.234063
   4 C     6.0000    0    12.011   38.550413   43.331420   30.556872
   5 H     1.0000    0     1.008   39.551968   42.462146   34.487502
   6 H     1.0000    0     1.008   41.649564   41.214927   32.427700
   7 H     1.0000    0     1.008   44.125105   45.069968   33.051310
   8 H     1.0000    0     1.008   41.592872   46.638441   34.600886
   9 H     1.0000    0     1.008   43.104653   47.451023   29.479728
  10 H     1.0000    0     1.008   41.007057   49.038393   31.350557
  11 H     1.0000    0     1.008   40.024400   45.069968   27.438823
  12 H     1.0000    0     1.008   37.643345   46.959694   28.818324
  13 H     1.0000    0     1.008   38.682694   41.725153   29.215166
  14 H     1.0000    0     1.008   36.509509   43.274728   31.048200
  15 C     6.0000    0    12.011   47.866763   36.830762   30.594666
  16 C     6.0000    0    12.011   45.655783   39.041742   30.405693
  17 C     6.0000    0    12.011   43.747160   38.229160   28.364789
  18 C     6.0000    0    12.011   44.824304   35.885899   27.193159
  19 C     6.0000    0    12.011   46.940797   34.714269   28.950604
  20 H     1.0000    0     1.008   47.866763   36.037077   32.635570
  21 H     1.0000    0     1.008   49.832078   37.492166   30.273413
  22 H     1.0000    0     1.008   46.411674   40.836982   29.838776
  23 H     1.0000    0     1.008   44.729818   39.192920   32.276522
  24 H     1.0000    0     1.008   43.558187   39.854324   27.136467
  25 H     1.0000    0     1.008   41.838537   37.775625   29.120680
  26 H     1.0000    0     1.008   45.523503   36.339434   25.341227
  27 H     1.0000    0     1.008   43.350318   34.374118   26.834111
  28 H     1.0000    0     1.008   48.433681   34.109557   27.778974
  29 H     1.0000    0     1.008   46.222701   33.051310   29.952159
  30 C     6.0000    0    12.011   39.098434   56.786270   33.920584
  31 C     6.0000    0    12.011   39.438584   54.518599   35.526851
  32 C     6.0000    0    12.011   42.499941   54.367421   35.545749
  33 C     6.0000    0    12.011   43.690468   56.956346   34.978831
  34 C     6.0000    0    12.011   41.422797   58.449229   34.185146
  35 H     1.0000    0     1.008   37.397680   57.693339   34.808755
  36 H     1.0000    0     1.008   38.777180   56.162661   32.030858
  37 H     1.0000    0     1.008   38.626002   52.836743   34.657577
  38 H     1.0000    0     1.008   38.720488   54.858750   37.416577
  39 H     1.0000    0     1.008   42.953475   53.271380   33.901687
  40 H     1.0000    0     1.008   43.218037   53.611530   37.303194
  41 H     1.0000    0     1.008   45.051071   56.956346   33.372564
  42 H     1.0000    0     1.008   44.654229   57.901209   36.528406
  43 H     1.0000    0     1.008   41.706256   59.242914   32.371009
  44 H     1.0000    0     1.008   41.044852   59.904318   35.621338
  45 C     6.0000    0    12.011   39.570865   37.681139   22.260974
  46 C     6.0000    0    12.011   37.643345   37.473269   19.993302
  47 C     6.0000    0    12.011   35.186701   38.021290   21.221624
  48 C     6.0000    0    12.011   35.394570   38.796078   23.867241
  49 C     6.0000    0    12.011   38.210262   38.323646   24.679823
  50 H     1.0000    0     1.008   41.139338   39.079536   21.901926
  51 H     1.0000    0     1.008   40.383447   35.810310   22.355460
  52 H     1.0000    0     1.008   38.077982   35.507954   19.501974
  53 H     1.0000    0     1.008   37.983495   38.588208   18.254754
  54 H     1.0000    0     1.008   34.090659   36.339434   21.240522
  55 H     1.0000    0     1.008   33.939481   39.155125   20.125583
  56 H     1.0000    0     1.008   34.109557   37.511064   24.887693
  57 H     1.0000    0     1.008   34.676475   40.610215   24.339673
  58 H     1.0000    0     1.008   38.380338   37.057529   26.418371
  59 H     1.0000    0     1.008   38.909461   40.137783   25.208947
  60 C     6.0000    0    12.011   45.069968   51.438345   42.367660
  61 C     6.0000    0    12.011   44.692023   49.189571   40.591317
  62 C     6.0000    0    12.011   41.762948   48.773832   40.213372
  63 C     6.0000    0    12.011   40.402345   50.852530   41.762948
  64 C     6.0000    0    12.011   42.329865   52.269825   43.312523
  65 H     1.0000    0     1.008   46.184907   53.101304   41.592872
  66 H     1.0000    0     1.008   46.128215   50.644660   43.955030
  67 H     1.0000    0     1.008   45.712475   47.545510   41.403900
  68 H     1.0000    0     1.008   45.693578   49.302955   38.852769
  69 H     1.0000    0     1.008   41.290516   46.846311   40.931468
  70 H     1.0000    0     1.008   41.233824   48.925010   38.077982
  71 H     1.0000    0     1.008   39.060639   49.945462   42.915681
  72 H     1.0000    0     1.008   39.476379   52.288722   40.610215
  73 H     1.0000    0     1.008   42.310968   51.684010   45.240044
  74 H     1.0000    0     1.008   42.103098   54.329626   43.350318
  75 C     6.0000    0    12.011   52.477695   46.373879   36.641790
  76 C     6.0000    0    12.011   49.718695   45.429016   37.208708
  77 C     6.0000    0    12.011   49.246263   43.255831   35.300084
  78 C     6.0000    0    12.011   50.852530   43.917235   32.994618
  79 C     6.0000    0    12.011   52.647770   46.090420   33.863892
  80 H     1.0000    0     1.008   53.876092   45.504605   37.813420
  81 H     1.0000    0     1.008   52.704462   48.339195   37.057529
  82 H     1.0000    0     1.008   48.206914   46.921900   37.000838
  83 H     1.0000    0     1.008   49.756489   44.654229   38.985050
  84 H     1.0000    0     1.008   47.280948   42.896783   34.827653
  85 H     1.0000    0     1.008   49.907667   41.385002   36.207153
  86 H     1.0000    0     1.008   49.775386   44.540845   31.312762
  87 H     1.0000    0     1.008   51.891880   42.235379   32.427700
  88 H     1.0000    0     1.008   52.515489   47.847866   32.843440
  89 H     1.0000    0     1.008   54.631983   45.561297   33.580433

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.562177966814     0.00000000     0.00000000
 C      2   1   0     1.548612282013   106.34957585     0.00000000
 C      3   2   1     1.536554587380   108.70489695     9.91118877
 C      4   3   2     1.555281325034   109.29098424   356.85045906
 H      1   2   3     1.088301428833   111.47478291   226.35349934
 H      1   2   3     1.106074138564   116.01273718   111.86612500
 H      2   1   3     1.098362417420   111.23979636   243.43836053
 H      2   1   3     1.066255128944   116.74537409   115.61821164
 H      3   2   1     1.082635672791   114.99794307   243.45117798
 H      3   2   1     1.127696767753   107.92562346   131.36857068
 H      4   3   2     1.102270384252   109.20712916   249.40784218
 H      4   3   2     1.082081327812   119.02435918   124.91982183
 H      5   4   3     1.109729696818   110.53765798   237.02125973
 H      5   4   3     1.111260545507   112.23112412   125.14034328
 C      7   1   2     4.140941921834   157.79132557   343.48773870
 C     16   7   1     1.657648937502    19.59495121   310.37020296
 C     17  16   7     1.539935063566   107.94763958   253.62738977
 C     18  17  16     1.498966310495   105.76369699   354.30377282
 C     16   7   1     1.500466594097   107.13112685   223.25460798
 H     16   7   1     1.158792474950    89.12593093   117.13098110
 H     16   7   1     1.110405331399   127.11366956     9.03031635
 H     17  16   7     1.073545527679   112.23857160   135.72259143
 H     17  16   7     1.107519751517   108.01910619    13.61888186
 H     18  17  16     1.082635672791   105.06048686   230.68752543
 H     18  17  16     1.112519662748   113.79791490   113.16957064
 H     19  18  17     1.074662737793   108.86642592   253.17942358
 H     19  18  17     1.133357842872   113.05132102   138.15437898
 H     20  16   7     1.053992409840   108.83992594   153.33969395
 H     20  16   7     1.095308175812   115.62236920   274.40897209
 C     11   3   2     4.436180789824   179.70404653   136.98894763
 C     31  11   3     1.481519490253    53.10365000   213.92732920
 C     32  31  11     1.622004932175    99.48755837    77.39575472
 C     33  32  31     1.537465446766   111.35259944    23.26287609
 C     34  33  32     1.496829983665   101.33464193   350.25864985
 H     31  11   3     1.123076132771   134.89072560   146.80617538
 H     31  11   3     1.066677083282    57.51703836    55.09787927
 H     32  31  11     1.090229333673   111.79114260   320.27847840
 H     32  31  11     1.084804129786   110.60513089   193.78690625
 H     33  32  31     1.072800074571   104.18790221   272.43279668
 H     33  32  31     1.081341759112   111.99513405   147.81725298
 H     34  33  32     1.113956911195   114.43998621   234.68106865
 H     34  33  32     1.087428158547   117.04927729   110.08150198
 H     35  34  33     1.058536725863   110.50440450   235.53280369
 H     35  34  33     1.100227249254   108.74031569   112.22508434
 C     25  18  17     3.525762328916   103.62216612   175.49617199
 C     46  25  18     1.578765340385   164.92135575   157.31435711
 C     47  46  25     1.482093114484   102.69214032   286.47414591
 C     48  47  46     1.462942240828   114.11595483     6.16868126
 C     46  25  18     1.507448174897    65.85319225    77.61735126
 H     46  25  18     1.128095740618    57.92522118   214.42377031
 H     46  25  18     1.080509139249    91.53724878   325.29460091
 H     47  46  25     1.096403210502    96.36174240   165.57098439
 H     47  46  25     1.107655181002   119.28885696    53.30681834
 H     48  47  46     1.062355872578   108.60749774   248.83381619
 H     48  47  46     1.063954886262   114.54306934   140.48139767
 H     49  48  47     1.102905254317   104.44187889   232.91390534
 H     49  48  47     1.062308806327   116.84514733   120.17163862
 H     50  46  25     1.141665450121   120.94636585   287.48034030
 H     50  46  25     1.066255128944   105.08836121    48.22040473
 C     41  33  32     3.076572768520   178.00000165     1.33231188
 C     61  41  33     1.529607792867    73.37122279    88.80294660
 C     62  61  41     1.578258533954   108.34464237   288.00018254
 C     63  62  61     1.549451515860   106.87812584     1.00895622
 C     64  63  62     1.508409758653   109.05392624   352.65838424
 H     61  41  33     1.136045773726    63.99203016   220.62568548
 H     61  41  33     1.093434954627   167.39879634   168.03895611
 H     62  61  41     1.110585431203   107.93455499   163.28364970
 H     62  61  41     1.063437821408   114.99809784    55.24895647
 H     63  62  61     1.116825859299   107.69997211   241.24425985
 H     63  62  61     1.166919020327   110.41443570   121.39082501
 H     64  63  62     1.051950569181   107.25195546   231.66254935
 H     64  63  62     1.090779537762   114.04343689   109.84228757
 H     65  64  63     1.066114440386   111.66535464   257.92689548
 H     65  64  63     1.096767979110   115.47210690   137.15303095
 C     69  62  61     4.081605076437   131.67605855    96.41258302
 C     76  69  62     1.572132309954    41.34501888    72.70553081
 C     77  76  69     1.550838482886   105.14522656   145.04892537
 C     78  77  76     1.527547053285   105.10176242   330.37437829
 C     76  69  62     1.480371574977   112.12295857   156.23084490
 H     76  69  62     1.069392350824   127.28612761   349.21795725
 H     76  69  62     1.069766329625    70.76319342   257.55992521
 H     77  76  69     1.129690223026   114.62398565    24.20810824
 H     77  76  69     1.025719259837   106.49282597   259.13630726
 H     78  77  76     1.086370102681   115.71426211   205.12546799
 H     78  77  76     1.154556191790   108.43443084    89.24299541
 H     79  78  77     1.107203684965   115.07565226   251.66672617
 H     79  78  77     1.088393311262   108.29872725   132.78387106
 H     80  76  69     1.077682699128   113.96478954    62.24840190
 H     80  76  69     1.096995897896   102.69921224   172.13356169

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.952088529725     0.00000000     0.00000000
 C      2   1   0     2.926453100630   106.34957585     0.00000000
 C      3   2   1     2.903667359969   108.70489695     9.91118877
 C      4   3   2     2.939055765517   109.29098424   356.85045906
 H      1   2   3     2.056591651650   111.47478291   226.35349934
 H      1   2   3     2.090177205699   116.01273718   111.86612500
 H      2   1   3     2.075604164715   111.23979636   243.43836053
 H      2   1   3     2.014930182594   116.74537409   115.61821164
 H      3   2   1     2.045884924389   114.99794307   243.45117798
 H      3   2   1     2.131038053161   107.92562346   131.36857068
 H      4   3   2     2.082989151769   109.20712916   249.40784218
 H      4   3   2     2.044837364195   119.02435918   124.91982183
 H      5   4   3     2.097085209666   110.53765798   237.02125973
 H      5   4   3     2.099978094440   112.23112412   125.14034328
 C      7   1   2     7.825246168739   157.79132557   343.48773870
 C     16   7   1     3.132502518063    19.59495121   310.37020296
 C     17  16   7     2.910055534162   107.94763958   253.62738977
 C     18  17  16     2.832635810811   105.76369699   354.30377282
 C     16   7   1     2.835470935940   107.13112685   223.25460798
 H     16   7   1     2.189800423704    89.12593093   117.13098110
 H     16   7   1     2.098361973991   127.11366956     9.03031635
 H     17  16   7     2.028707039610   112.23857160   135.72259143
 H     17  16   7     2.092909018275   108.01910619    13.61888186
 H     18  17  16     2.045884924389   105.06048686   230.68752543
 H     18  17  16     2.102357481195   113.79791490   113.16957064
 H     19  18  17     2.030818260758   108.86642592   253.17942358
 H     19  18  17     2.141735934760   113.05132102   138.15437898
 H     20  16   7     1.991757001829   108.83992594   153.33969395
 H     20  16   7     2.069832484529   115.62236920   274.40897209
 C     11   3   2     8.383166773329   179.70404653   136.98894763
 C     31  11   3     2.799666098645    53.10365000   213.92732920
 C     32  31  11     3.065145109680    99.48755837    77.39575472
 C     33  32  31     2.905388634755   111.35259944    23.26287609
 C     34  33  32     2.828598738170   101.33464193   350.25864985
 H     31  11   3     2.122306318481   134.89072560   146.80617538
 H     31  11   3     2.015727560734    57.51703836    55.09787927
 H     32  31  11     2.060234863808   111.79114260   320.27847840
 H     32  31  11     2.049982714242   110.60513089   193.78690625
 H     33  32  31     2.027298337390   104.18790221   272.43279668
 H     33  32  31     2.043439781895   111.99513405   147.81725298
 H     34  33  32     2.105073487148   114.43998621   234.68106865
 H     34  33  32     2.054941409967   117.04927729   110.08150198
 H     35  34  33     2.000344514578   110.50440450   235.53280369
 H     35  34  33     2.079128186167   108.74031569   112.22508434
 C     25  18  17     6.662725214947   103.62216612   175.49617199
 C     46  25  18     2.983434123054   164.92135575   157.31435711
 C     47  46  25     2.800750091345   102.69214032   286.47414591
 C     48  47  46     2.764560184911   114.11595483     6.16868126
 C     46  25  18     2.848664211635    65.85319225    77.61735126
 H     46  25  18     2.131792002611    57.92522118   214.42377031
 H     46  25  18     2.041866358379    91.53724878   325.29460091
 H     47  46  25     2.071901800202    96.36174240   165.57098439
 H     47  46  25     2.093164942912   119.28885696    53.30681834
 H     48  47  46     2.007561655935   108.60749774   248.83381619
 H     48  47  46     2.010583353882   114.54306934   140.48139767
 H     49  48  47     2.084188882322   104.44187889   232.91390534
 H     49  48  47     2.007472713611   116.84514733   120.17163862
 H     50  46  25     2.157435037289   120.94636585   287.48034030
 H     50  46  25     2.014930182594   105.08836121    48.22040473
 C     41  33  32     5.813879963583   178.00000165     1.33231188
 C     61  41  33     2.890539820831    73.37122279    88.80294660
 C     62  61  41     2.982476397698   108.34464237   288.00018254
 C     63  62  61     2.928039022764   106.87812584     1.00895622
 C     64  63  62     2.850481341589   109.05392624   352.65838424
 H     61  41  33     2.146815387940    63.99203016   220.62568548
 H     61  41  33     2.066292609502   167.39879634   168.03895611
 H     62  61  41     2.098702313296   107.93455499   163.28364970
 H     62  61  41     2.009606242914   114.99809784    55.24895647
 H     63  62  61     2.110495013357   107.69997211   241.24425985
 H     63  62  61     2.205157368881   110.41443570   121.39082501
 H     64  63  62     1.987898482174   107.25195546   231.66254935
 H     64  63  62     2.061274598855   114.04343689   109.84228757
 H     65  64  63     2.014664319749   111.66535464   257.92689548
 H     65  64  63     2.072591112971   115.47210690   137.15303095
 C     69  62  61     7.713115781290   131.67605855    96.41258302
 C     76  69  62     2.970899512101    41.34501888    72.70553081
 C     77  76  69     2.930660010600   105.14522656   145.04892537
 C     78  77  76     2.886645587387   105.10176242   330.37437829
 C     76  69  62     2.797496853148   112.12295857   156.23084490
 H     76  69  62     2.020858672767   127.28612761   349.21795725
 H     76  69  62     2.021565390282    70.76319342   257.55992521
 H     77  76  69     2.134805137687   114.62398565    24.20810824
 H     77  76  69     1.938328491380   106.49282597   259.13630726
 H     78  77  76     2.052941974148   115.71426211   205.12546799
 H     78  77  76     2.181795008706   108.43443084    89.24299541
 H     79  78  77     2.092311739052   115.07565226   251.66672617
 H     79  78  77     2.056765284277   108.29872725   132.78387106
 H     80  76  69     2.036525160617   113.96478954    62.24840190
 H     80  76  69     2.073021817058   102.69921224   172.13356169

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     79592
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    145919
          la=0 lb=0:  27845 shell pairs
          la=1 lb=0:  25037 shell pairs
          la=1 lb=1:   5727 shell pairs
          la=2 lb=0:   9238 shell pairs
          la=2 lb=1:   4137 shell pairs
          la=2 lb=2:    775 shell pairs
          la=3 lb=0:   4198 shell pairs
          la=3 lb=1:   1837 shell pairs
          la=3 lb=2:    654 shell pairs
          la=3 lb=3:    144 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2918.764212987292 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 116.0 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            ....   2918.7642129873 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.183e-05
Time for diagonalization                   ...    0.280 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.228 sec
Total time needed                          ...    0.517 sec

Time for model grid setup =    0.872 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46786
Total number of batches                      ...      786
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95242
Total number of batches                      ...     1535
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1058
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                  ...   205282
Total number of batches                      ...     3256
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2281
UseSFitting                                  ... on

Time for X-Grid setup             =    4.301 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3926513670   0.000000000000 0.03515801  0.00043025  0.2200235 0.7000
  1  -1170.0333463761  -0.640695009090 0.02791341  0.00034580  0.1635207 0.7000
                               ***Turning on DIIS***
  2  -1170.4112837901  -0.377937414005 0.02052378  0.00023124  0.1210378 0.7000
  3  -1174.7643686540  -4.353084863912 0.05182351  0.00050348  0.0890779 0.0000
  4  -1170.9635521262   3.800816527845 0.00556426  0.00009171  0.0082162 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  -1171.21288275  -0.2493306206  0.000985  0.000985  0.002593  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18480234   0.0280804020  0.000331  0.000421  0.003140  0.000037
  7  -1171.18493128  -0.0001289401  0.000133  0.000289  0.000989  0.000015
  8  -1171.18495120  -0.0000199117  0.000051  0.000044  0.000358  0.000004
  9  -1171.18495245  -0.0000012532  0.000010  0.000010  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.535437756 Eh
New exchange energy                            =   -177.535409444 Eh
Exchange energy change after final integration =      0.000028312 Eh
Total energy after final integration           =  -1171.184924087 Eh
Final COS-X integration done in                =    42.044 sec

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

Total Energy       :        -1171.18492409 Eh          -31869.56200 eV

Components:
Nuclear Repulsion  :         2918.76421299 Eh           79423.61205 eV
Electronic Energy  :        -4089.94913707 Eh         -111293.17406 eV
One Electron Energy:        -7390.58001718 Eh         -201107.90640 eV
Two Electron Energy:         3300.63088010 Eh           89814.73234 eV
Max COSX asymmetry :            0.00000802 Eh               0.00022 eV

Virial components:
Potential Energy   :        -2341.81131981 Eh          -63723.92567 eV
Kinetic Energy     :         1170.62639572 Eh           31854.36367 eV
Virial Ratio       :            2.00047712


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

  Last Energy change         ...    5.0947e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.4425e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.2345e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6059e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.2323e-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     -11.224344      -305.4299 
   1   2.0000     -11.224071      -305.4225 
   2   2.0000     -11.215646      -305.1933 
   3   2.0000     -11.214618      -305.1653 
   4   2.0000     -11.213205      -305.1268 
   5   2.0000     -11.212601      -305.1104 
   6   2.0000     -11.212295      -305.1021 
   7   2.0000     -11.212195      -305.0993 
   8   2.0000     -11.211363      -305.0767 
   9   2.0000     -11.210636      -305.0569 
  10   2.0000     -11.210076      -305.0417 
  11   2.0000     -11.209872      -305.0361 
  12   2.0000     -11.209594      -305.0286 
  13   2.0000     -11.209563      -305.0277 
  14   2.0000     -11.209426      -305.0240 
  15   2.0000     -11.208999      -305.0124 
  16   2.0000     -11.208524      -304.9994 
  17   2.0000     -11.207107      -304.9609 
  18   2.0000     -11.206884      -304.9548 
  19   2.0000     -11.206477      -304.9437 
  20   2.0000     -11.206291      -304.9387 
  21   2.0000     -11.205973      -304.9300 
  22   2.0000     -11.204936      -304.9018 
  23   2.0000     -11.202593      -304.8381 
  24   2.0000     -11.201870      -304.8184 
  25   2.0000     -11.201387      -304.8052 
  26   2.0000     -11.200680      -304.7860 
  27   2.0000     -11.200149      -304.7715 
  28   2.0000     -11.198184      -304.7181 
  29   2.0000     -11.189689      -304.4869 
  30   2.0000      -1.118883       -30.4463 
  31   2.0000      -1.118628       -30.4394 
  32   2.0000      -1.109224       -30.1835 
  33   2.0000      -1.099795       -29.9270 
  34   2.0000      -1.098055       -29.8796 
  35   2.0000      -1.094965       -29.7955 
  36   2.0000      -0.977197       -26.5909 
  37   2.0000      -0.974549       -26.5188 
  38   2.0000      -0.970788       -26.4165 
  39   2.0000      -0.966852       -26.3094 
  40   2.0000      -0.965777       -26.2801 
  41   2.0000      -0.959844       -26.1187 
  42   2.0000      -0.958130       -26.0720 
  43   2.0000      -0.949584       -25.8395 
  44   2.0000      -0.948935       -25.8218 
  45   2.0000      -0.948054       -25.7979 
  46   2.0000      -0.943806       -25.6823 
  47   2.0000      -0.938367       -25.5343 
  48   2.0000      -0.776621       -21.1329 
  49   2.0000      -0.776144       -21.1200 
  50   2.0000      -0.775425       -21.1004 
  51   2.0000      -0.773084       -21.0367 
  52   2.0000      -0.768992       -20.9253 
  53   2.0000      -0.767718       -20.8907 
  54   2.0000      -0.766738       -20.8640 
  55   2.0000      -0.765720       -20.8363 
  56   2.0000      -0.762918       -20.7600 
  57   2.0000      -0.761531       -20.7223 
  58   2.0000      -0.760246       -20.6873 
  59   2.0000      -0.757075       -20.6011 
  60   2.0000      -0.667920       -18.1750 
  61   2.0000      -0.656660       -17.8686 
  62   2.0000      -0.652129       -17.7453 
  63   2.0000      -0.651988       -17.7415 
  64   2.0000      -0.651202       -17.7201 
  65   2.0000      -0.648493       -17.6464 
  66   2.0000      -0.645579       -17.5671 
  67   2.0000      -0.642626       -17.4867 
  68   2.0000      -0.634648       -17.2696 
  69   2.0000      -0.632876       -17.2214 
  70   2.0000      -0.628570       -17.1043 
  71   2.0000      -0.625898       -17.0315 
  72   2.0000      -0.588502       -16.0140 
  73   2.0000      -0.579300       -15.7635 
  74   2.0000      -0.576683       -15.6923 
  75   2.0000      -0.574078       -15.6214 
  76   2.0000      -0.571479       -15.5507 
  77   2.0000      -0.570193       -15.5157 
  78   2.0000      -0.566482       -15.4147 
  79   2.0000      -0.565088       -15.3768 
  80   2.0000      -0.563764       -15.3408 
  81   2.0000      -0.560758       -15.2590 
  82   2.0000      -0.557632       -15.1739 
  83   2.0000      -0.550513       -14.9802 
  84   2.0000      -0.502084       -13.6624 
  85   2.0000      -0.493313       -13.4237 
  86   2.0000      -0.491897       -13.3852 
  87   2.0000      -0.489826       -13.3288 
  88   2.0000      -0.485792       -13.2191 
  89   2.0000      -0.482992       -13.1429 
  90   2.0000      -0.480398       -13.0723 
  91   2.0000      -0.479359       -13.0440 
  92   2.0000      -0.478523       -13.0213 
  93   2.0000      -0.475229       -12.9316 
  94   2.0000      -0.473467       -12.8837 
  95   2.0000      -0.471392       -12.8272 
  96   2.0000      -0.470018       -12.7898 
  97   2.0000      -0.466293       -12.6885 
  98   2.0000      -0.464607       -12.6426 
  99   2.0000      -0.462812       -12.5938 
 100   2.0000      -0.459579       -12.5058 
 101   2.0000      -0.458265       -12.4700 
 102   2.0000      -0.456465       -12.4210 
 103   2.0000      -0.455650       -12.3989 
 104   2.0000      -0.455067       -12.3830 
 105   2.0000      -0.451365       -12.2823 
 106   2.0000      -0.450817       -12.2673 
 107   2.0000      -0.448980       -12.2174 
 108   2.0000      -0.444992       -12.1089 
 109   2.0000      -0.442138       -12.0312 
 110   2.0000      -0.440865       -11.9965 
 111   2.0000      -0.437935       -11.9168 
 112   2.0000      -0.437416       -11.9027 
 113   2.0000      -0.433650       -11.8002 
 114   2.0000      -0.432288       -11.7632 
 115   2.0000      -0.429889       -11.6979 
 116   2.0000      -0.429362       -11.6835 
 117   2.0000      -0.423435       -11.5223 
 118   2.0000      -0.419113       -11.4047 
 119   2.0000      -0.417790       -11.3686 
 120   0.0000       0.109833         2.9887 
 121   0.0000       0.119133         3.2418 
 122   0.0000       0.128993         3.5101 
 123   0.0000       0.132349         3.6014 
 124   0.0000       0.138607         3.7717 
 125   0.0000       0.143709         3.9105 
 126   0.0000       0.145629         3.9628 
 127   0.0000       0.151463         4.1215 
 128   0.0000       0.157813         4.2943 
 129   0.0000       0.160786         4.3752 
 130   0.0000       0.163910         4.4602 
 131   0.0000       0.165905         4.5145 
 132   0.0000       0.167145         4.5483 
 133   0.0000       0.172614         4.6971 
 134   0.0000       0.173831         4.7302 
 135   0.0000       0.175753         4.7825 
 136   0.0000       0.177092         4.8189 
 137   0.0000       0.183678         4.9981 
 138   0.0000       0.186071         5.0633 
 139   0.0000       0.187981         5.1152 
 140   0.0000       0.190025         5.1708 
 141   0.0000       0.192654         5.2424 
 142   0.0000       0.196573         5.3490 
 143   0.0000       0.198499         5.4014 
 144   0.0000       0.198733         5.4078 
 145   0.0000       0.203159         5.5282 
 146   0.0000       0.207319         5.6414 
 147   0.0000       0.208746         5.6803 
 148   0.0000       0.209345         5.6966 
 149   0.0000       0.213681         5.8146 
 150   0.0000       0.214477         5.8362 
 151   0.0000       0.218090         5.9345 
 152   0.0000       0.224546         6.1102 
 153   0.0000       0.227273         6.1844 
 154   0.0000       0.230353         6.2682 
 155   0.0000       0.234942         6.3931 
 156   0.0000       0.239363         6.5134 
 157   0.0000       0.242681         6.6037 
 158   0.0000       0.244137         6.6433 
 159   0.0000       0.248887         6.7726 
 160   0.0000       0.249626         6.7927 
 161   0.0000       0.254293         6.9197 
 162   0.0000       0.256707         6.9853 
 163   0.0000       0.261604         7.1186 
 164   0.0000       0.265048         7.2123 
 165   0.0000       0.267505         7.2792 
 166   0.0000       0.270648         7.3647 
 167   0.0000       0.271781         7.3955 
 168   0.0000       0.273025         7.4294 
 169   0.0000       0.276195         7.5156 
 170   0.0000       0.278431         7.5765 
 171   0.0000       0.279321         7.6007 
 172   0.0000       0.282965         7.6999 
 173   0.0000       0.285603         7.7716 
 174   0.0000       0.286363         7.7923 
 175   0.0000       0.288749         7.8573 
 176   0.0000       0.289897         7.8885 
 177   0.0000       0.293220         7.9789 
 178   0.0000       0.294627         8.0172 
 179   0.0000       0.295103         8.0302 
 180   0.0000       0.295877         8.0512 
 181   0.0000       0.301153         8.1948 
 182   0.0000       0.303749         8.2654 
 183   0.0000       0.304922         8.2974 
 184   0.0000       0.306889         8.3509 
 185   0.0000       0.309224         8.4144 
 186   0.0000       0.311515         8.4768 
 187   0.0000       0.313297         8.5252 
 188   0.0000       0.318587         8.6692 
 189   0.0000       0.319414         8.6917 
 190   0.0000       0.321287         8.7427 
 191   0.0000       0.325736         8.8637 
 192   0.0000       0.327256         8.9051 
 193   0.0000       0.330418         8.9911 
 194   0.0000       0.333733         9.0813 
 195   0.0000       0.335243         9.1224 
 196   0.0000       0.338007         9.1976 
 197   0.0000       0.342452         9.3186 
 198   0.0000       0.344160         9.3651 
 199   0.0000       0.350004         9.5241 
 200   0.0000       0.354444         9.6449 
 201   0.0000       0.357047         9.7157 
 202   0.0000       0.361634         9.8406 
 203   0.0000       0.363071         9.8797 
 204   0.0000       0.366262         9.9665 
 205   0.0000       0.369122        10.0443 
 206   0.0000       0.371645        10.1130 
 207   0.0000       0.372800        10.1444 
 208   0.0000       0.377097        10.2613 
 209   0.0000       0.381636        10.3849 
 210   0.0000       0.383534        10.4365 
 211   0.0000       0.384018        10.4497 
 212   0.0000       0.387081        10.5330 
 213   0.0000       0.391811        10.6617 
 214   0.0000       0.392159        10.6712 
 215   0.0000       0.397522        10.8171 
 216   0.0000       0.399824        10.8798 
 217   0.0000       0.404487        11.0066 
 218   0.0000       0.407434        11.0869 
 219   0.0000       0.411494        11.1973 
 220   0.0000       0.412098        11.2138 
 221   0.0000       0.414083        11.2678 
 222   0.0000       0.421185        11.4610 
 223   0.0000       0.425856        11.5881 
 224   0.0000       0.430382        11.7113 
 225   0.0000       0.432868        11.7789 
 226   0.0000       0.438348        11.9280 
 227   0.0000       0.440448        11.9852 
 228   0.0000       0.441874        12.0240 
 229   0.0000       0.443470        12.0674 
 230   0.0000       0.452199        12.3050 
 231   0.0000       0.456559        12.4236 
 232   0.0000       0.459256        12.4970 
 233   0.0000       0.467062        12.7094 
 234   0.0000       0.473003        12.8711 
 235   0.0000       0.479260        13.0413 
 236   0.0000       0.480861        13.0849 
 237   0.0000       0.484960        13.1964 
 238   0.0000       0.490849        13.3567 
 239   0.0000       0.491602        13.3772 
 240   0.0000       0.498472        13.5641 
 241   0.0000       0.500687        13.6244 
 242   0.0000       0.502722        13.6798 
 243   0.0000       0.508769        13.8443 
 244   0.0000       0.511583        13.9209 
 245   0.0000       0.514184        13.9916 
 246   0.0000       0.515101        14.0166 
 247   0.0000       0.518606        14.1120 
 248   0.0000       0.520136        14.1536 
 249   0.0000       0.523671        14.2498 
 250   0.0000       0.526873        14.3370 
 251   0.0000       0.527628        14.3575 
 252   0.0000       0.529353        14.4044 
 253   0.0000       0.534751        14.5513 
 254   0.0000       0.536153        14.5895 
 255   0.0000       0.537917        14.6375 
 256   0.0000       0.539091        14.6694 
 257   0.0000       0.543879        14.7997 
 258   0.0000       0.546270        14.8648 
 259   0.0000       0.551027        14.9942 
 260   0.0000       0.553701        15.0670 
 261   0.0000       0.556022        15.1301 
 262   0.0000       0.560246        15.2451 
 263   0.0000       0.561767        15.2865 
 264   0.0000       0.563305        15.3283 
 265   0.0000       0.565156        15.3787 
 266   0.0000       0.567639        15.4462 
 267   0.0000       0.568189        15.4612 
 268   0.0000       0.569871        15.5070 
 269   0.0000       0.572024        15.5656 
 270   0.0000       0.575280        15.6542 
 271   0.0000       0.579079        15.7575 
 272   0.0000       0.580898        15.8070 
 273   0.0000       0.582749        15.8574 
 274   0.0000       0.584258        15.8985 
 275   0.0000       0.587904        15.9977 
 276   0.0000       0.590453        16.0671 
 277   0.0000       0.591672        16.1002 
 278   0.0000       0.593467        16.1491 
 279   0.0000       0.595251        16.1976 
 280   0.0000       0.596406        16.2290 
 281   0.0000       0.598307        16.2808 
 282   0.0000       0.601608        16.3706 
 283   0.0000       0.603123        16.4118 
 284   0.0000       0.604322        16.4444 
 285   0.0000       0.605603        16.4793 
 286   0.0000       0.607080        16.5195 
 287   0.0000       0.610715        16.6184 
 288   0.0000       0.613071        16.6825 
 289   0.0000       0.614529        16.7222 
 290   0.0000       0.617346        16.7988 
 291   0.0000       0.619374        16.8540 
 292   0.0000       0.620182        16.8760 
 293   0.0000       0.623939        16.9782 
 294   0.0000       0.625526        17.0214 
 295   0.0000       0.627486        17.0748 
 296   0.0000       0.631320        17.1791 
 297   0.0000       0.633257        17.2318 
 298   0.0000       0.636197        17.3118 
 299   0.0000       0.637481        17.3467 
 300   0.0000       0.639066        17.3899 
 301   0.0000       0.640083        17.4176 
 302   0.0000       0.642188        17.4748 
 303   0.0000       0.644561        17.5394 
 304   0.0000       0.648854        17.6562 
 305   0.0000       0.649327        17.6691 
 306   0.0000       0.651074        17.7166 
 307   0.0000       0.655624        17.8404 
 308   0.0000       0.659161        17.9367 
 309   0.0000       0.663229        18.0474 
 310   0.0000       0.664781        18.0896 
 311   0.0000       0.665928        18.1208 
 312   0.0000       0.669714        18.2238 
 313   0.0000       0.671510        18.2727 
 314   0.0000       0.672507        18.2998 
 315   0.0000       0.673943        18.3389 
 316   0.0000       0.676470        18.4077 
 317   0.0000       0.681108        18.5339 
 318   0.0000       0.683236        18.5918 
 319   0.0000       0.686288        18.6748 
 320   0.0000       0.694328        18.8936 
 321   0.0000       0.695194        18.9172 
 322   0.0000       0.695370        18.9220 
 323   0.0000       0.700348        19.0574 
 324   0.0000       0.704709        19.1761 
 325   0.0000       0.705473        19.1969 
 326   0.0000       0.708250        19.2725 
 327   0.0000       0.709908        19.3176 
 328   0.0000       0.712598        19.3908 
 329   0.0000       0.713868        19.4253 
 330   0.0000       0.715066        19.4579 
 331   0.0000       0.718889        19.5620 
 332   0.0000       0.720136        19.5959 
 333   0.0000       0.722485        19.6598 
 334   0.0000       0.726948        19.7813 
 335   0.0000       0.730144        19.8682 
 336   0.0000       0.733535        19.9605 
 337   0.0000       0.736210        20.0333 
 338   0.0000       0.739224        20.1153 
 339   0.0000       0.742873        20.2146 
 340   0.0000       0.743616        20.2348 
 341   0.0000       0.745498        20.2860 
 342   0.0000       0.750329        20.4175 
 343   0.0000       0.753452        20.5025 
 344   0.0000       0.757522        20.6132 
 345   0.0000       0.762174        20.7398 
 346   0.0000       0.764756        20.8101 
 347   0.0000       0.768741        20.9185 
 348   0.0000       0.769865        20.9491 
 349   0.0000       0.774265        21.0688 
 350   0.0000       0.775606        21.1053 
 351   0.0000       0.781725        21.2718 
 352   0.0000       0.785632        21.3781 
 353   0.0000       0.788455        21.4549 
 354   0.0000       0.795212        21.6388 
 355   0.0000       0.803302        21.8590 
 356   0.0000       0.810163        22.0457 
 357   0.0000       0.814103        22.1529 
 358   0.0000       0.816747        22.2248 
 359   0.0000       0.819900        22.3106 
 360   0.0000       0.828942        22.5566 
 361   0.0000       0.835220        22.7275 
 362   0.0000       0.836045        22.7499 
 363   0.0000       0.838066        22.8049 
 364   0.0000       0.844186        22.9715 
 365   0.0000       0.846202        23.0263 
 366   0.0000       0.847249        23.0548 
 367   0.0000       0.853996        23.2384 
 368   0.0000       0.860163        23.4062 
 369   0.0000       0.861073        23.4310 
 370   0.0000       0.866088        23.5675 
 371   0.0000       0.869974        23.6732 
 372   0.0000       0.872954        23.7543 
 373   0.0000       0.879067        23.9206 
 374   0.0000       0.882464        24.0131 
 375   0.0000       0.883345        24.0370 
 376   0.0000       0.893218        24.3057 
 377   0.0000       0.897270        24.4160 
 378   0.0000       0.904039        24.6001 
 379   0.0000       0.907279        24.6883 
 380   0.0000       0.908298        24.7161 
 381   0.0000       0.912201        24.8222 
 382   0.0000       0.917803        24.9747 
 383   0.0000       0.925236        25.1769 
 384   0.0000       0.931364        25.3437 
 385   0.0000       0.936796        25.4915 
 386   0.0000       0.952622        25.9222 
 387   0.0000       0.964095        26.2343 
 388   0.0000       0.966314        26.2947 
 389   0.0000       0.969160        26.3722 
 390   0.0000       0.973642        26.4941 
 391   0.0000       0.982151        26.7257 
 392   0.0000       0.993659        27.0388 
 393   0.0000       1.001802        27.2604 
 394   0.0000       1.014416        27.6036 
 395   0.0000       1.019694        27.7473 
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 847   0.0000       3.112358        84.6916 
 848   0.0000       3.116466        84.8034 
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 977   0.0000       3.641185        99.0817 
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 1007   0.0000       3.773213       102.6744 
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 1028   0.0000       3.850945       104.7895 
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 1045   0.0000       3.937548       107.1461 
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 1047   0.0000       3.946936       107.4016 
 1048   0.0000       3.975165       108.1697 
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 1063   0.0000       4.057754       110.4171 
 1064   0.0000       4.065653       110.6320 
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 1066   0.0000       4.078993       110.9950 
 1067   0.0000       4.081934       111.0751 
 1068   0.0000       4.091428       111.3334 
 1069   0.0000       4.098604       111.5287 
 1070   0.0000       4.123832       112.2152 
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 1075   0.0000       4.136585       112.5622 
 1076   0.0000       4.141156       112.6866 
 1077   0.0000       4.152688       113.0004 
 1078   0.0000       4.160471       113.2122 
 1079   0.0000       4.169974       113.4708 
 1080   0.0000       4.170817       113.4937 
 1081   0.0000       4.177542       113.6767 
 1082   0.0000       4.179946       113.7421 
 1083   0.0000       4.180481       113.7567 
 1084   0.0000       4.191102       114.0457 
 1085   0.0000       4.195766       114.1726 
 1086   0.0000       4.199996       114.2877 
 1087   0.0000       4.203257       114.3764 
 1088   0.0000       4.205784       114.4452 
 1089   0.0000       4.211474       114.6000 
 1090   0.0000       4.213903       114.6661 
 1091   0.0000       4.224996       114.9680 
 1092   0.0000       4.225684       114.9867 
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 1096   0.0000       4.240397       115.3871 
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 1099   0.0000       4.261382       115.9581 
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 1107   0.0000       4.294838       116.8685 
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 1116   0.0000       4.335180       117.9662 
 1117   0.0000       4.340111       118.1004 
 1118   0.0000       4.342502       118.1655 
 1119   0.0000       4.347314       118.2964 
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 1124   0.0000       4.366901       118.8294 
 1125   0.0000       4.371441       118.9530 
 1126   0.0000       4.372784       118.9895 
 1127   0.0000       4.380152       119.1900 
 1128   0.0000       4.385297       119.3300 
 1129   0.0000       4.392520       119.5265 
 1130   0.0000       4.400098       119.7328 
 1131   0.0000       4.405320       119.8749 
 1132   0.0000       4.416521       120.1796 
 1133   0.0000       4.417719       120.2122 
 1134   0.0000       4.437387       120.7474 
 1135   0.0000       4.439671       120.8096 
 1136   0.0000       4.441991       120.8727 
 1137   0.0000       4.446780       121.0030 
 1138   0.0000       4.457195       121.2864 
 1139   0.0000       4.460203       121.3683 
 1140   0.0000       4.473896       121.7409 
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 1145   0.0000       4.494610       122.3045 
 1146   0.0000       4.511557       122.7657 
 1147   0.0000       4.515727       122.8792 
 1148   0.0000       4.517867       122.9374 
 1149   0.0000       4.528692       123.2320 
 1150   0.0000       4.540503       123.5534 
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 1153   0.0000       4.554943       123.9463 
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 1155   0.0000       4.572423       124.4219 
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 1157   0.0000       4.583042       124.7109 
 1158   0.0000       4.589424       124.8846 
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 1160   0.0000       4.605681       125.3269 
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 1167   0.0000       4.636939       126.1775 
 1168   0.0000       4.655017       126.6695 
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 1177   0.0000       4.699403       127.8772 
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 1179   0.0000       4.709937       128.1639 
 1180   0.0000       4.728151       128.6595 
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 1184   0.0000       4.761417       129.5647 
 1185   0.0000       4.764920       129.6601 
 1186   0.0000       4.774292       129.9151 
 1187   0.0000       4.779379       130.0535 
 1188   0.0000       4.788970       130.3145 
 1189   0.0000       4.795188       130.4837 
 1190   0.0000       4.800870       130.6383 
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 1195   0.0000       4.834984       131.5666 
 1196   0.0000       4.848918       131.9458 
 1197   0.0000       4.866342       132.4199 
 1198   0.0000       4.877183       132.7149 
 1199   0.0000       4.881890       132.8430 
 1200   0.0000       4.883181       132.8781 
 1201   0.0000       4.888700       133.0283 
 1202   0.0000       4.918316       133.8342 
 1203   0.0000       4.925066       134.0179 
 1204   0.0000       4.931696       134.1983 
 1205   0.0000       4.985418       135.6601 
 1206   0.0000       4.991678       135.8305 
 1207   0.0000       5.000292       136.0649 
 1208   0.0000       5.011099       136.3589 
 1209   0.0000       5.032297       136.9358 
 1210   0.0000       5.059987       137.6893 
 1211   0.0000       5.065374       137.8358 
 1212   0.0000       5.068503       137.9210 
 1213   0.0000       5.070636       137.9790 
 1214   0.0000       5.081657       138.2789 
 1215   0.0000       5.083862       138.3389 
 1216   0.0000       5.091732       138.5531 
 1217   0.0000       5.099477       138.7638 
 1218   0.0000       5.136974       139.7842 
 1219   0.0000       5.142305       139.9292 
 1220   0.0000       5.149268       140.1187 
 1221   0.0000       5.168169       140.6330 
 1222   0.0000       5.182370       141.0195 
 1223   0.0000       5.187560       141.1607 
 1224   0.0000       5.197794       141.4392 
 1225   0.0000       5.200422       141.5107 
 1226   0.0000       5.210756       141.7919 
 1227   0.0000       5.211592       141.8146 
 1228   0.0000       5.214677       141.8986 
 1229   0.0000       5.228928       142.2864 
 1230   0.0000       5.232111       142.3730 
 1231   0.0000       5.234901       142.4489 
 1232   0.0000       5.245946       142.7494 
 1233   0.0000       5.250064       142.8615 
 1234   0.0000       5.251980       142.9136 
 1235   0.0000       5.258680       143.0960 
 1236   0.0000       5.273373       143.4958 
 1237   0.0000       5.278379       143.6320 
 1238   0.0000       5.286518       143.8535 
 1239   0.0000       5.289569       143.9365 
 1240   0.0000       5.308544       144.4528 
 1241   0.0000       5.328175       144.9870 
 1242   0.0000       5.340383       145.3192 
 1243   0.0000       5.352215       145.6412 
 1244   0.0000       5.356246       145.7509 
 1245   0.0000       5.362118       145.9106 
 1246   0.0000       5.366326       146.0252 
 1247   0.0000       5.378350       146.3523 
 1248   0.0000       5.386839       146.5834 
 1249   0.0000       5.399635       146.9315 
 1250   0.0000       5.403112       147.0261 
 1251   0.0000       5.406386       147.1152 
 1252   0.0000       5.414231       147.3287 
 1253   0.0000       5.419055       147.4600 
 1254   0.0000       5.425032       147.6226 
 1255   0.0000       5.432508       147.8261 
 1256   0.0000       5.443009       148.1118 
 1257   0.0000       5.459904       148.5715 
 1258   0.0000       5.461418       148.6127 
 1259   0.0000       5.502827       149.7395 
 1260   0.0000      23.281308       633.5166 
 1261   0.0000      23.327258       634.7670 
 1262   0.0000      23.336977       635.0314 
 1263   0.0000      23.357599       635.5926 
 1264   0.0000      23.400859       636.7697 
 1265   0.0000      23.408946       636.9898 
 1266   0.0000      23.534133       640.3963 
 1267   0.0000      23.544401       640.6757 
 1268   0.0000      23.575277       641.5159 
 1269   0.0000      23.589528       641.9037 
 1270   0.0000      23.598227       642.1404 
 1271   0.0000      23.606626       642.3689 
 1272   0.0000      23.610996       642.4879 
 1273   0.0000      23.625067       642.8708 
 1274   0.0000      23.636583       643.1841 
 1275   0.0000      23.646112       643.4434 
 1276   0.0000      23.653534       643.6454 
 1277   0.0000      23.654933       643.6835 
 1278   0.0000      23.663559       643.9182 
 1279   0.0000      23.666150       643.9887 
 1280   0.0000      23.674177       644.2071 
 1281   0.0000      23.688589       644.5993 
 1282   0.0000      23.713087       645.2659 
 1283   0.0000      23.720353       645.4636 
 1284   0.0000      23.739084       645.9733 
 1285   0.0000      23.752599       646.3411 
 1286   0.0000      23.753702       646.3711 
 1287   0.0000      23.764337       646.6605 
 1288   0.0000      23.787927       647.3024 
 1289   0.0000      23.901878       650.4032 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.171599
   1 C :   -0.027389
   2 C :   -0.224318
   3 C :   -0.151760
   4 C :   -0.152119
   5 H :    0.087579
   6 H :    0.063348
   7 H :    0.049066
   8 H :    0.057137
   9 H :    0.089833
  10 H :    0.065048
  11 H :    0.072509
  12 H :    0.094296
  13 H :    0.046139
  14 H :    0.089625
  15 C :   -0.209330
  16 C :   -0.156881
  17 C :   -0.177238
  18 C :   -0.186454
  19 C :   -0.092181
  20 H :    0.075928
  21 H :    0.105592
  22 H :    0.082665
  23 H :    0.086996
  24 H :    0.076799
  25 H :    0.072457
  26 H :    0.088876
  27 H :    0.076555
  28 H :    0.072158
  29 H :    0.089762
  30 C :   -0.135532
  31 C :   -0.169374
  32 C :   -0.135424
  33 C :   -0.198284
  34 C :   -0.136049
  35 H :    0.074630
  36 H :    0.078788
  37 H :    0.091050
  38 H :    0.070934
  39 H :    0.077161
  40 H :    0.064978
  41 H :    0.081053
  42 H :    0.085515
  43 H :    0.071459
  44 H :    0.076229
  45 C :   -0.189545
  46 C :   -0.152843
  47 C :   -0.155966
  48 C :   -0.135043
  49 C :   -0.153012
  50 H :    0.086804
  51 H :    0.076586
  52 H :    0.076045
  53 H :    0.093218
  54 H :    0.074315
  55 H :    0.082178
  56 H :    0.067831
  57 H :    0.090263
  58 H :    0.096090
  59 H :    0.046054
  60 C :   -0.161088
  61 C :   -0.194730
  62 C :   -0.185422
  63 C :   -0.088281
  64 C :   -0.192093
  65 H :    0.091162
  66 H :    0.082117
  67 H :    0.090822
  68 H :    0.085058
  69 H :    0.092712
  70 H :    0.079800
  71 H :    0.080648
  72 H :    0.061617
  73 H :    0.079836
  74 H :    0.086736
  75 C :   -0.181975
  76 C :   -0.067544
  77 C :   -0.221183
  78 C :   -0.188896
  79 C :   -0.143866
  80 H :    0.088849
  81 H :    0.074709
  82 H :    0.061902
  83 H :    0.067718
  84 H :    0.096379
  85 H :    0.082092
  86 H :    0.082635
  87 H :    0.083574
  88 H :    0.094379
  89 H :    0.069127
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.230562
   1 C :   -0.229903
   2 C :   -0.245270
   3 C :   -0.243867
   4 C :   -0.238756
   5 H :    0.117926
   6 H :    0.121893
   7 H :    0.123969
   8 H :    0.117237
   9 H :    0.115529
  10 H :    0.121721
  11 H :    0.127755
  12 H :    0.116122
  13 H :    0.117955
  14 H :    0.115345
  15 C :   -0.233293
  16 C :   -0.221738
  17 C :   -0.266449
  18 C :   -0.241363
  19 C :   -0.244608
  20 H :    0.128090
  21 H :    0.117031
  22 H :    0.113863
  23 H :    0.118313
  24 H :    0.123015
  25 H :    0.124400
  26 H :    0.118896
  27 H :    0.123906
  28 H :    0.117147
  29 H :    0.120988
  30 C :   -0.262920
  31 C :   -0.236728
  32 C :   -0.220991
  33 C :   -0.248554
  34 C :   -0.249676
  35 H :    0.134939
  36 H :    0.121402
  37 H :    0.119393
  38 H :    0.115119
  39 H :    0.123621
  40 H :    0.119033
  41 H :    0.125219
  42 H :    0.118690
  43 H :    0.120488
  44 H :    0.128342
  45 C :   -0.241672
  46 C :   -0.233062
  47 C :   -0.279781
  48 C :   -0.238224
  49 C :   -0.242915
  50 H :    0.124047
  51 H :    0.119942
  52 H :    0.128361
  53 H :    0.120355
  54 H :    0.130868
  55 H :    0.122445
  56 H :    0.127720
  57 H :    0.113758
  58 H :    0.126862
  59 H :    0.119917
  60 C :   -0.238016
  61 C :   -0.256482
  62 C :   -0.227589
  63 C :   -0.249622
  64 C :   -0.237030
  65 H :    0.119844
  66 H :    0.121192
  67 H :    0.122569
  68 H :    0.108355
  69 H :    0.123360
  70 H :    0.127230
  71 H :    0.116799
  72 H :    0.124106
  73 H :    0.117623
  74 H :    0.118048
  75 C :   -0.242679
  76 C :   -0.223894
  77 C :   -0.247051
  78 C :   -0.237083
  79 C :   -0.251033
  80 H :    0.115836
  81 H :    0.121220
  82 H :    0.127521
  83 H :    0.106349
  84 H :    0.113708
  85 H :    0.127862
  86 H :    0.119785
  87 H :    0.120957
  88 H :    0.119222
  89 H :    0.127598

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.785166  s :     2.785166
      pz      :     1.014123  p :     3.032527
      px      :     1.016806
      py      :     1.001598
      dz2     :     0.077286  d :     0.376384
      dxz     :     0.078015
      dyz     :     0.059953
      dx2y2   :     0.065779
      dxy     :     0.095350
      f0      :     0.003780  f :     0.036485
      f+1     :     0.006111
      f-1     :     0.005512
      f+2     :     0.005045
      f-2     :     0.005251
      f+3     :     0.005856
      f-3     :     0.004931
  1 C s       :     2.776707  s :     2.776707
      pz      :     1.018481  p :     3.033628
      px      :     1.011119
      py      :     1.004028
      dz2     :     0.079374  d :     0.380590
      dxz     :     0.037980
      dyz     :     0.107669
      dx2y2   :     0.092755
      dxy     :     0.062813
      f0      :     0.004868  f :     0.038977
      f+1     :     0.005505
      f-1     :     0.006210
      f+2     :     0.004360
      f-2     :     0.007675
      f+3     :     0.004866
      f-3     :     0.005493
  2 C s       :     2.779619  s :     2.779619
      pz      :     1.011933  p :     3.024125
      px      :     1.017279
      py      :     0.994913
      dz2     :     0.077943  d :     0.401500
      dxz     :     0.102307
      dyz     :     0.075940
      dx2y2   :     0.090512
      dxy     :     0.054797
      f0      :     0.008303  f :     0.040027
      f+1     :     0.004896
      f-1     :     0.005622
      f+2     :     0.006175
      f-2     :     0.005366
      f+3     :     0.004796
      f-3     :     0.004870
  3 C s       :     2.778124  s :     2.778124
      pz      :     1.009273  p :     3.032628
      px      :     1.016152
      py      :     1.007203
      dz2     :     0.080398  d :     0.393138
      dxz     :     0.064355
      dyz     :     0.075419
      dx2y2   :     0.073703
      dxy     :     0.099263
      f0      :     0.003040  f :     0.039976
      f+1     :     0.005889
      f-1     :     0.006798
      f+2     :     0.007114
      f-2     :     0.004986
      f+3     :     0.004714
      f-3     :     0.007436
  4 C s       :     2.790510  s :     2.790510
      pz      :     1.010819  p :     3.026570
      px      :     1.009253
      py      :     1.006498
      dz2     :     0.066582  d :     0.384047
      dxz     :     0.063061
      dyz     :     0.100156
      dx2y2   :     0.108688
      dxy     :     0.045560
      f0      :     0.005673  f :     0.037628
      f+1     :     0.004576
      f-1     :     0.005991
      f+2     :     0.005282
      f-2     :     0.005696
      f+3     :     0.006345
      f-3     :     0.004066
  5 H s       :     0.821777  s :     0.821777
      pz      :     0.027943  p :     0.060297
      px      :     0.018353
      py      :     0.014000
  6 H s       :     0.818136  s :     0.818136
      pz      :     0.013172  p :     0.059970
      px      :     0.018831
      py      :     0.027967
  7 H s       :     0.817792  s :     0.817792
      pz      :     0.012395  p :     0.058239
      px      :     0.033347
      py      :     0.012498
  8 H s       :     0.818480  s :     0.818480
      pz      :     0.027180  p :     0.064283
      px      :     0.014982
      py      :     0.022121
  9 H s       :     0.823823  s :     0.823823
      pz      :     0.020488  p :     0.060649
      px      :     0.025946
      py      :     0.014214
 10 H s       :     0.825466  s :     0.825466
      pz      :     0.012926  p :     0.052812
      px      :     0.012179
      py      :     0.027707
 11 H s       :     0.814707  s :     0.814707
      pz      :     0.026790  p :     0.057537
      px      :     0.014194
      py      :     0.016553
 12 H s       :     0.823241  s :     0.823241
      pz      :     0.014115  p :     0.060637
      px      :     0.027811
      py      :     0.018711
 13 H s       :     0.824687  s :     0.824687
      pz      :     0.021104  p :     0.057358
      px      :     0.011992
      py      :     0.024262
 14 H s       :     0.827746  s :     0.827746
      pz      :     0.012890  p :     0.056908
      px      :     0.032202
      py      :     0.011817
 15 C s       :     2.804390  s :     2.804390
      pz      :     1.015385  p :     3.022085
      px      :     0.998467
      py      :     1.008233
      dz2     :     0.093681  d :     0.370254
      dxz     :     0.034732
      dyz     :     0.070426
      dx2y2   :     0.079975
      dxy     :     0.091439
      f0      :     0.003149  f :     0.036565
      f+1     :     0.003650
      f-1     :     0.007064
      f+2     :     0.004589
      f-2     :     0.006742
      f+3     :     0.004702
      f-3     :     0.006669
 16 C s       :     2.798856  s :     2.798856
      pz      :     1.021608  p :     3.028090
      px      :     1.002508
      py      :     1.003974
      dz2     :     0.084328  d :     0.359767
      dxz     :     0.079600
      dyz     :     0.045690
      dx2y2   :     0.067381
      dxy     :     0.082769
      f0      :     0.003744  f :     0.035025
      f+1     :     0.006858
      f-1     :     0.003958
      f+2     :     0.005089
      f-2     :     0.005823
      f+3     :     0.005843
      f-3     :     0.003710
 17 C s       :     2.768199  s :     2.768199
      pz      :     1.019616  p :     3.040840
      px      :     1.004116
      py      :     1.017109
      dz2     :     0.062961  d :     0.413705
      dxz     :     0.077193
      dyz     :     0.101717
      dx2y2   :     0.105271
      dxy     :     0.066563
      f0      :     0.006622  f :     0.043704
      f+1     :     0.005106
      f-1     :     0.005634
      f+2     :     0.006914
      f-2     :     0.005934
      f+3     :     0.006779
      f-3     :     0.006715
 18 C s       :     2.777631  s :     2.777631
      pz      :     1.009669  p :     3.017759
      px      :     1.000129
      py      :     1.007960
      dz2     :     0.089522  d :     0.405745
      dxz     :     0.071037
      dyz     :     0.073872
      dx2y2   :     0.062122
      dxy     :     0.109191
      f0      :     0.003440  f :     0.040228
      f+1     :     0.005803
      f-1     :     0.006892
      f+2     :     0.007046
      f-2     :     0.004913
      f+3     :     0.005261
      f-3     :     0.006874
 19 C s       :     2.770064  s :     2.770064
      pz      :     1.016893  p :     3.033859
      px      :     1.006510
      py      :     1.010456
      dz2     :     0.057839  d :     0.399705
      dxz     :     0.090964
      dyz     :     0.096967
      dx2y2   :     0.073955
      dxy     :     0.079979
      f0      :     0.006953  f :     0.040981
      f+1     :     0.004514
      f-1     :     0.005396
      f+2     :     0.006299
      f-2     :     0.005940
      f+3     :     0.005671
      f-3     :     0.006207
 20 H s       :     0.822726  s :     0.822726
      pz      :     0.027322  p :     0.049184
      px      :     0.009197
      py      :     0.012665
 21 H s       :     0.825468  s :     0.825468
      pz      :     0.012347  p :     0.057501
      px      :     0.032062
      py      :     0.013093
 22 H s       :     0.823189  s :     0.823189
      pz      :     0.015461  p :     0.062948
      px      :     0.016334
      py      :     0.031153
 23 H s       :     0.823496  s :     0.823496
      pz      :     0.029853  p :     0.058191
      px      :     0.016510
      py      :     0.011827
 24 H s       :     0.817112  s :     0.817112
      pz      :     0.020839  p :     0.059872
      px      :     0.012756
      py      :     0.026278
 25 H s       :     0.820587  s :     0.820587
      pz      :     0.014162  p :     0.055013
      px      :     0.028501
      py      :     0.012351
 26 H s       :     0.819263  s :     0.819263
      pz      :     0.031181  p :     0.061841
      px      :     0.016035
      py      :     0.014625
 27 H s       :     0.824334  s :     0.824334
      pz      :     0.011095  p :     0.051761
      px      :     0.020391
      py      :     0.020275
 28 H s       :     0.817929  s :     0.817929
      pz      :     0.022529  p :     0.064924
      px      :     0.026615
      py      :     0.015780
 29 H s       :     0.821385  s :     0.821385
      pz      :     0.016914  p :     0.057627
      px      :     0.014940
      py      :     0.025772
 30 C s       :     2.758948  s :     2.758948
      pz      :     1.011989  p :     3.018742
      px      :     0.989323
      py      :     1.017430
      dz2     :     0.096456  d :     0.438207
      dxz     :     0.057164
      dyz     :     0.082945
      dx2y2   :     0.086424
      dxy     :     0.115217
      f0      :     0.005092  f :     0.047023
      f+1     :     0.002142
      f-1     :     0.008085
      f+2     :     0.005953
      f-2     :     0.010213
      f+3     :     0.007808
      f-3     :     0.007730
 31 C s       :     2.778706  s :     2.778706
      pz      :     1.025970  p :     3.023910
      px      :     0.972875
      py      :     1.025066
      dz2     :     0.092783  d :     0.392750
      dxz     :     0.068351
      dyz     :     0.060140
      dx2y2   :     0.088999
      dxy     :     0.082477
      f0      :     0.004347  f :     0.041361
      f+1     :     0.004093
      f-1     :     0.006442
      f+2     :     0.006442
      f-2     :     0.005389
      f+3     :     0.008585
      f-3     :     0.006063
 32 C s       :     2.783051  s :     2.783051
      pz      :     1.024285  p :     3.022703
      px      :     0.983264
      py      :     1.015153
      dz2     :     0.050298  d :     0.378168
      dxz     :     0.059538
      dyz     :     0.083102
      dx2y2   :     0.093965
      dxy     :     0.091265
      f0      :     0.003908  f :     0.037069
      f+1     :     0.003784
      f-1     :     0.005019
      f+2     :     0.004429
      f-2     :     0.004722
      f+3     :     0.006384
      f-3     :     0.008823
 33 C s       :     2.767985  s :     2.767985
      pz      :     1.010453  p :     3.026808
      px      :     1.002501
      py      :     1.013854
      dz2     :     0.039022  d :     0.409421
      dxz     :     0.112501
      dyz     :     0.075066
      dx2y2   :     0.088967
      dxy     :     0.093863
      f0      :     0.003289  f :     0.044339
      f+1     :     0.005364
      f-1     :     0.005616
      f+2     :     0.004578
      f-2     :     0.005921
      f+3     :     0.010556
      f-3     :     0.009015
 34 C s       :     2.756674  s :     2.756674
      pz      :     1.006747  p :     3.016704
      px      :     1.010768
      py      :     0.999189
      dz2     :     0.056363  d :     0.430585
      dxz     :     0.067659
      dyz     :     0.098247
      dx2y2   :     0.109502
      dxy     :     0.098814
      f0      :     0.005208  f :     0.045713
      f+1     :     0.005567
      f-1     :     0.004551
      f+2     :     0.005511
      f-2     :     0.006057
      f+3     :     0.011630
      f-3     :     0.007190
 35 H s       :     0.812060  s :     0.812060
      pz      :     0.014779  p :     0.053001
      px      :     0.023166
      py      :     0.015056
 36 H s       :     0.817015  s :     0.817015
      pz      :     0.031769  p :     0.061583
      px      :     0.013551
      py      :     0.016263
 37 H s       :     0.821639  s :     0.821639
      pz      :     0.016381  p :     0.058968
      px      :     0.015529
      py      :     0.027058
 38 H s       :     0.825159  s :     0.825159
      pz      :     0.031346  p :     0.059722
      px      :     0.015180
      py      :     0.013196
 39 H s       :     0.813474  s :     0.813474
      pz      :     0.027499  p :     0.062906
      px      :     0.015325
      py      :     0.020081
 40 H s       :     0.819523  s :     0.819523
      pz      :     0.029559  p :     0.061443
      px      :     0.015915
      py      :     0.015969
 41 H s       :     0.820235  s :     0.820235
      pz      :     0.024322  p :     0.054546
      px      :     0.019148
      py      :     0.011076
 42 H s       :     0.822499  s :     0.822499
      pz      :     0.025078  p :     0.058812
      px      :     0.016434
      py      :     0.017299
 43 H s       :     0.816488  s :     0.816488
      pz      :     0.031128  p :     0.063024
      px      :     0.014647
      py      :     0.017249
 44 H s       :     0.815763  s :     0.815763
      pz      :     0.021561  p :     0.055895
      px      :     0.012409
      py      :     0.021925
 45 C s       :     2.778656  s :     2.778656
      pz      :     1.004588  p :     3.013728
      px      :     0.991394
      py      :     1.017746
      dz2     :     0.114375  d :     0.407767
      dxz     :     0.096303
      dyz     :     0.063757
      dx2y2   :     0.042962
      dxy     :     0.090369
      f0      :     0.006780  f :     0.041520
      f+1     :     0.006763
      f-1     :     0.008188
      f+2     :     0.007932
      f-2     :     0.005229
      f+3     :     0.004050
      f-3     :     0.002577
 46 C s       :     2.772075  s :     2.772075
      pz      :     0.991139  p :     3.019219
      px      :     1.009582
      py      :     1.018499
      dz2     :     0.074946  d :     0.399503
      dxz     :     0.098004
      dyz     :     0.076300
      dx2y2   :     0.082587
      dxy     :     0.067666
      f0      :     0.005117  f :     0.042265
      f+1     :     0.010656
      f-1     :     0.004058
      f+2     :     0.005062
      f-2     :     0.006449
      f+3     :     0.003277
      f-3     :     0.007646
 47 C s       :     2.734086  s :     2.734086
      pz      :     1.019364  p :     3.029509
      px      :     0.992042
      py      :     1.018103
      dz2     :     0.110518  d :     0.465863
      dxz     :     0.126577
      dyz     :     0.077168
      dx2y2   :     0.051221
      dxy     :     0.100379
      f0      :     0.008439  f :     0.050323
      f+1     :     0.013251
      f-1     :     0.006734
      f+2     :     0.005100
      f-2     :     0.006137
      f+3     :     0.007205
      f-3     :     0.003458
 48 C s       :     2.758588  s :     2.758588
      pz      :     1.018095  p :     3.015310
      px      :     0.977514
      py      :     1.019700
      dz2     :     0.089361  d :     0.419609
      dxz     :     0.105864
      dyz     :     0.081939
      dx2y2   :     0.063183
      dxy     :     0.079263
      f0      :     0.007995  f :     0.044717
      f+1     :     0.009095
      f-1     :     0.006737
      f+2     :     0.004464
      f-2     :     0.007860
      f+3     :     0.004307
      f-3     :     0.004260
 49 C s       :     2.776087  s :     2.776087
      pz      :     1.009955  p :     3.034061
      px      :     1.001393
      py      :     1.022713
      dz2     :     0.083911  d :     0.391548
      dxz     :     0.085695
      dyz     :     0.086123
      dx2y2   :     0.072804
      dxy     :     0.063014
      f0      :     0.008091  f :     0.041219
      f+1     :     0.007966
      f-1     :     0.004451
      f+2     :     0.006099
      f-2     :     0.004193
      f+3     :     0.005462
      f-3     :     0.004955
 50 H s       :     0.823021  s :     0.823021
      pz      :     0.010729  p :     0.052932
      px      :     0.022167
      py      :     0.020036
 51 H s       :     0.819754  s :     0.819754
      pz      :     0.012959  p :     0.060304
      px      :     0.016175
      py      :     0.031169
 52 H s       :     0.812631  s :     0.812631
      pz      :     0.013440  p :     0.059008
      px      :     0.013699
      py      :     0.031869
 53 H s       :     0.823364  s :     0.823364
      pz      :     0.026242  p :     0.056280
      px      :     0.011434
      py      :     0.018604
 54 H s       :     0.806655  s :     0.806655
      pz      :     0.014583  p :     0.062477
      px      :     0.019665
      py      :     0.028229
 55 H s       :     0.815189  s :     0.815189
      pz      :     0.019045  p :     0.062366
      px      :     0.021423
      py      :     0.021898
 56 H s       :     0.816504  s :     0.816504
      pz      :     0.016219  p :     0.055776
      px      :     0.019081
      py      :     0.020476
 57 H s       :     0.822921  s :     0.822921
      pz      :     0.014474  p :     0.063320
      px      :     0.016697
      py      :     0.032149
 58 H s       :     0.821327  s :     0.821327
      pz      :     0.024226  p :     0.051811
      px      :     0.009746
      py      :     0.017839
 59 H s       :     0.816604  s :     0.816604
      pz      :     0.014703  p :     0.063479
      px      :     0.017119
      py      :     0.031657
 60 C s       :     2.792431  s :     2.792431
      pz      :     1.023487  p :     3.025568
      px      :     0.989540
      py      :     1.012541
      dz2     :     0.060993  d :     0.381866
      dxz     :     0.087499
      dyz     :     0.070285
      dx2y2   :     0.069777
      dxy     :     0.093313
      f0      :     0.003972  f :     0.038150
      f+1     :     0.005690
      f-1     :     0.005639
      f+2     :     0.004824
      f-2     :     0.005711
      f+3     :     0.007395
      f-3     :     0.004919
 61 C s       :     2.777535  s :     2.777535
      pz      :     1.032397  p :     3.044871
      px      :     0.991353
      py      :     1.021121
      dz2     :     0.071753  d :     0.394870
      dxz     :     0.090503
      dyz     :     0.059235
      dx2y2   :     0.083766
      dxy     :     0.089613
      f0      :     0.003942  f :     0.039206
      f+1     :     0.006686
      f-1     :     0.004544
      f+2     :     0.005709
      f-2     :     0.005405
      f+3     :     0.007496
      f-3     :     0.005425
 62 C s       :     2.800334  s :     2.800334
      pz      :     1.003813  p :     3.016310
      px      :     0.997317
      py      :     1.015180
      dz2     :     0.087485  d :     0.373963
      dxz     :     0.068879
      dyz     :     0.042312
      dx2y2   :     0.100364
      dxy     :     0.074924
      f0      :     0.004300  f :     0.036982
      f+1     :     0.004081
      f-1     :     0.003309
      f+2     :     0.007998
      f-2     :     0.004787
      f+3     :     0.005334
      f-3     :     0.007172
 63 C s       :     2.762430  s :     2.762430
      pz      :     1.020395  p :     3.039487
      px      :     1.010333
      py      :     1.008759
      dz2     :     0.052183  d :     0.405318
      dxz     :     0.093250
      dyz     :     0.093342
      dx2y2   :     0.066044
      dxy     :     0.100498
      f0      :     0.006065  f :     0.042388
      f+1     :     0.005331
      f-1     :     0.005568
      f+2     :     0.005295
      f-2     :     0.006297
      f+3     :     0.006787
      f-3     :     0.007045
 64 C s       :     2.776139  s :     2.776139
      pz      :     1.022392  p :     3.028716
      px      :     0.995180
      py      :     1.011144
      dz2     :     0.105437  d :     0.392445
      dxz     :     0.072914
      dyz     :     0.035353
      dx2y2   :     0.110865
      dxy     :     0.067876
      f0      :     0.003995  f :     0.039730
      f+1     :     0.005320
      f-1     :     0.005556
      f+2     :     0.005997
      f-2     :     0.006539
      f+3     :     0.004919
      f-3     :     0.007404
 65 H s       :     0.827552  s :     0.827552
      pz      :     0.013183  p :     0.052604
      px      :     0.016142
      py      :     0.023280
 66 H s       :     0.819976  s :     0.819976
      pz      :     0.025138  p :     0.058832
      px      :     0.017505
      py      :     0.016189
 67 H s       :     0.821121  s :     0.821121
      pz      :     0.015928  p :     0.056310
      px      :     0.016305
      py      :     0.024077
 68 H s       :     0.826197  s :     0.826197
      pz      :     0.031090  p :     0.065448
      px      :     0.019389
      py      :     0.014969
 69 H s       :     0.821196  s :     0.821196
      pz      :     0.013735  p :     0.055444
      px      :     0.012106
      py      :     0.029603
 70 H s       :     0.824184  s :     0.824184
      pz      :     0.029751  p :     0.048586
      px      :     0.009970
      py      :     0.008864
 71 H s       :     0.818449  s :     0.818449
      pz      :     0.022057  p :     0.064752
      px      :     0.023631
      py      :     0.019064
 72 H s       :     0.816995  s :     0.816995
      pz      :     0.019193  p :     0.058899
      px      :     0.016447
      py      :     0.023259
 73 H s       :     0.819111  s :     0.819111
      pz      :     0.032741  p :     0.063265
      px      :     0.014495
      py      :     0.016030
 74 H s       :     0.824149  s :     0.824149
      pz      :     0.012378  p :     0.057803
      px      :     0.011804
      py      :     0.033621
 75 C s       :     2.758685  s :     2.758685
      pz      :     1.022319  p :     3.027278
      px      :     0.991443
      py      :     1.013516
      dz2     :     0.093510  d :     0.413198
      dxz     :     0.113381
      dyz     :     0.074990
      dx2y2   :     0.074963
      dxy     :     0.056354
      f0      :     0.007868  f :     0.043517
      f+1     :     0.009857
      f-1     :     0.008768
      f+2     :     0.003126
      f-2     :     0.005016
      f+3     :     0.003225
      f-3     :     0.005658
 76 C s       :     2.776602  s :     2.776602
      pz      :     1.019251  p :     3.023283
      px      :     0.994300
      py      :     1.009732
      dz2     :     0.099222  d :     0.385480
      dxz     :     0.049836
      dyz     :     0.066133
      dx2y2   :     0.066340
      dxy     :     0.103949
      f0      :     0.003856  f :     0.038528
      f+1     :     0.004529
      f-1     :     0.007383
      f+2     :     0.007493
      f-2     :     0.004476
      f+3     :     0.006071
      f-3     :     0.004721
 77 C s       :     2.781605  s :     2.781605
      pz      :     1.010996  p :     3.023826
      px      :     1.015024
      py      :     0.997806
      dz2     :     0.089412  d :     0.401232
      dxz     :     0.071149
      dyz     :     0.100286
      dx2y2   :     0.089522
      dxy     :     0.050862
      f0      :     0.008625  f :     0.040388
      f+1     :     0.004747
      f-1     :     0.005548
      f+2     :     0.005253
      f-2     :     0.008786
      f+3     :     0.004435
      f-3     :     0.002993
 78 C s       :     2.777078  s :     2.777078
      pz      :     1.005106  p :     3.028248
      px      :     1.013240
      py      :     1.009901
      dz2     :     0.080023  d :     0.391921
      dxz     :     0.094425
      dyz     :     0.073762
      dx2y2   :     0.059196
      dxy     :     0.084515
      f0      :     0.006089  f :     0.039836
      f+1     :     0.006663
      f-1     :     0.006191
      f+2     :     0.004940
      f-2     :     0.005878
      f+3     :     0.006133
      f-3     :     0.003942
 79 C s       :     2.761452  s :     2.761452
      pz      :     1.022292  p :     3.024188
      px      :     0.996947
      py      :     1.004949
      dz2     :     0.094258  d :     0.421666
      dxz     :     0.078586
      dyz     :     0.111943
      dx2y2   :     0.091325
      dxy     :     0.045554
      f0      :     0.007421  f :     0.043727
      f+1     :     0.011033
      f-1     :     0.007852
      f+2     :     0.005207
      f-2     :     0.003382
      f+3     :     0.003472
      f-3     :     0.005359
 80 H s       :     0.821792  s :     0.821792
      pz      :     0.019892  p :     0.062372
      px      :     0.023661
      py      :     0.018819
 81 H s       :     0.816839  s :     0.816839
      pz      :     0.014713  p :     0.061941
      px      :     0.013773
      py      :     0.033455
 82 H s       :     0.818473  s :     0.818473
      pz      :     0.010681  p :     0.054006
      px      :     0.021982
      py      :     0.021343
 83 H s       :     0.823118  s :     0.823118
      pz      :     0.033709  p :     0.070533
      px      :     0.016630
      py      :     0.020193
 84 H s       :     0.825454  s :     0.825454
      pz      :     0.013835  p :     0.060838
      px      :     0.033824
      py      :     0.013180
 85 H s       :     0.823228  s :     0.823228
      pz      :     0.012789  p :     0.048910
      px      :     0.011836
      py      :     0.024285
 86 H s       :     0.824120  s :     0.824120
      pz      :     0.025071  p :     0.056094
      px      :     0.017301
      py      :     0.013722
 87 H s       :     0.819874  s :     0.819874
      pz      :     0.013869  p :     0.059169
      px      :     0.018225
      py      :     0.027074
 88 H s       :     0.819758  s :     0.819758
      pz      :     0.017639  p :     0.061021
      px      :     0.014078
      py      :     0.029303
 89 H s       :     0.814781  s :     0.814781
      pz      :     0.013756  p :     0.057622
      px      :     0.030179
      py      :     0.013687


                      *****************************
                      * 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      6.1716     6.0000    -0.1716     3.9197     3.9197    -0.0000
  1 C      6.0274     6.0000    -0.0274     3.8383     3.8383    -0.0000
  2 C      6.2243     6.0000    -0.2243     3.9365     3.9365    -0.0000
  3 C      6.1518     6.0000    -0.1518     3.8900     3.8900    -0.0000
  4 C      6.1521     6.0000    -0.1521     3.8819     3.8819    -0.0000
  5 H      0.9124     1.0000     0.0876     0.9768     0.9768     0.0000
  6 H      0.9367     1.0000     0.0633     0.9835     0.9835     0.0000
  7 H      0.9509     1.0000     0.0491     0.9999     0.9999    -0.0000
  8 H      0.9429     1.0000     0.0571     1.0074     1.0074     0.0000
  9 H      0.9102     1.0000     0.0898     0.9684     0.9684    -0.0000
 10 H      0.9350     1.0000     0.0650     0.9776     0.9776    -0.0000
 11 H      0.9275     1.0000     0.0725     0.9717     0.9717    -0.0000
 12 H      0.9057     1.0000     0.0943     0.9748     0.9748     0.0000
 13 H      0.9539     1.0000     0.0461     0.9923     0.9923     0.0000
 14 H      0.9104     1.0000     0.0896     0.9725     0.9725     0.0000
 15 C      6.2093     6.0000    -0.2093     3.9118     3.9118    -0.0000
 16 C      6.1569     6.0000    -0.1569     3.8618     3.8618     0.0000
 17 C      6.1772     6.0000    -0.1772     3.8654     3.8654     0.0000
 18 C      6.1865     6.0000    -0.1865     3.9057     3.9057     0.0000
 19 C      6.0922     6.0000    -0.0922     3.8949     3.8949     0.0000
 20 H      0.9241     1.0000     0.0759     0.9745     0.9745    -0.0000
 21 H      0.8944     1.0000     0.1056     0.9698     0.9698    -0.0000
 22 H      0.9173     1.0000     0.0827     0.9850     0.9850     0.0000
 23 H      0.9130     1.0000     0.0870     0.9739     0.9739    -0.0000
 24 H      0.9232     1.0000     0.0768     0.9770     0.9770    -0.0000
 25 H      0.9275     1.0000     0.0725     0.9731     0.9731    -0.0000
 26 H      0.9111     1.0000     0.0889     0.9740     0.9740     0.0000
 27 H      0.9234     1.0000     0.0766     0.9754     0.9754     0.0000
 28 H      0.9278     1.0000     0.0722     0.9866     0.9866     0.0000
 29 H      0.9102     1.0000     0.0898     0.9717     0.9717     0.0000
 30 C      6.1355     6.0000    -0.1355     3.9090     3.9090    -0.0000
 31 C      6.1694     6.0000    -0.1694     3.8756     3.8756    -0.0000
 32 C      6.1354     6.0000    -0.1354     3.8751     3.8751     0.0000
 33 C      6.1983     6.0000    -0.1983     3.9110     3.9110    -0.0000
 34 C      6.1360     6.0000    -0.1360     3.9078     3.9078    -0.0000
 35 H      0.9254     1.0000     0.0746     0.9765     0.9765     0.0000
 36 H      0.9212     1.0000     0.0788     0.9782     0.9782    -0.0000
 37 H      0.9089     1.0000     0.0911     0.9781     0.9781    -0.0000
 38 H      0.9291     1.0000     0.0709     0.9800     0.9800     0.0000
 39 H      0.9228     1.0000     0.0772     0.9853     0.9853     0.0000
 40 H      0.9350     1.0000     0.0650     0.9939     0.9939    -0.0000
 41 H      0.9189     1.0000     0.0811     0.9750     0.9750    -0.0000
 42 H      0.9145     1.0000     0.0855     0.9768     0.9768    -0.0000
 43 H      0.9285     1.0000     0.0715     0.9815     0.9815    -0.0000
 44 H      0.9238     1.0000     0.0762     0.9756     0.9756    -0.0000
 45 C      6.1895     6.0000    -0.1895     3.8820     3.8820    -0.0000
 46 C      6.1528     6.0000    -0.1528     3.9010     3.9010    -0.0000
 47 C      6.1560     6.0000    -0.1560     3.9164     3.9164     0.0000
 48 C      6.1350     6.0000    -0.1350     3.8801     3.8801    -0.0000
 49 C      6.1530     6.0000    -0.1530     3.8688     3.8688     0.0000
 50 H      0.9132     1.0000     0.0868     0.9680     0.9680    -0.0000
 51 H      0.9234     1.0000     0.0766     0.9802     0.9802    -0.0000
 52 H      0.9240     1.0000     0.0760     0.9766     0.9766    -0.0000
 53 H      0.9068     1.0000     0.0932     0.9739     0.9739    -0.0000
 54 H      0.9257     1.0000     0.0743     0.9695     0.9695    -0.0000
 55 H      0.9178     1.0000     0.0822     0.9792     0.9792    -0.0000
 56 H      0.9322     1.0000     0.0678     0.9756     0.9756    -0.0000
 57 H      0.9097     1.0000     0.0903     0.9702     0.9702    -0.0000
 58 H      0.9039     1.0000     0.0961     0.9675     0.9675     0.0000
 59 H      0.9539     1.0000     0.0461     0.9937     0.9937     0.0000
 60 C      6.1611     6.0000    -0.1611     3.8673     3.8673    -0.0000
 61 C      6.1947     6.0000    -0.1947     3.8462     3.8462    -0.0000
 62 C      6.1854     6.0000    -0.1854     3.9101     3.9101    -0.0000
 63 C      6.0883     6.0000    -0.0883     3.8924     3.8924     0.0000
 64 C      6.1921     6.0000    -0.1921     3.9162     3.9162     0.0000
 65 H      0.9088     1.0000     0.0912     0.9715     0.9715    -0.0000
 66 H      0.9179     1.0000     0.0821     0.9727     0.9727    -0.0000
 67 H      0.9092     1.0000     0.0908     0.9675     0.9675    -0.0000
 68 H      0.9149     1.0000     0.0851     0.9685     0.9685    -0.0000
 69 H      0.9073     1.0000     0.0927     0.9727     0.9727     0.0000
 70 H      0.9202     1.0000     0.0798     0.9676     0.9676     0.0000
 71 H      0.9194     1.0000     0.0806     0.9793     0.9793     0.0000
 72 H      0.9384     1.0000     0.0616     0.9844     0.9844    -0.0000
 73 H      0.9202     1.0000     0.0798     0.9747     0.9747    -0.0000
 74 H      0.9133     1.0000     0.0867     0.9767     0.9767    -0.0000
 75 C      6.1820     6.0000    -0.1820     3.9324     3.9324     0.0000
 76 C      6.0675     6.0000    -0.0675     3.8523     3.8523     0.0000
 77 C      6.2212     6.0000    -0.2212     3.8982     3.8982    -0.0000
 78 C      6.1889     6.0000    -0.1889     3.9108     3.9108    -0.0000
 79 C      6.1439     6.0000    -0.1439     3.8900     3.8900     0.0000
 80 H      0.9112     1.0000     0.0888     0.9713     0.9713    -0.0000
 81 H      0.9253     1.0000     0.0747     0.9811     0.9811    -0.0000
 82 H      0.9381     1.0000     0.0619     0.9903     0.9903    -0.0000
 83 H      0.9323     1.0000     0.0677     0.9872     0.9872     0.0000
 84 H      0.9036     1.0000     0.0964     0.9741     0.9741    -0.0000
 85 H      0.9179     1.0000     0.0821     0.9714     0.9714     0.0000
 86 H      0.9174     1.0000     0.0826     0.9742     0.9742    -0.0000
 87 H      0.9164     1.0000     0.0836     0.9759     0.9759    -0.0000
 88 H      0.9056     1.0000     0.0944     0.9708     0.9708    -0.0000
 89 H      0.9309     1.0000     0.0691     0.9769     0.9769    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9586 B(  0-C ,  4-C ) :   0.9748 B(  0-C ,  5-H ) :   0.9910 
B(  0-C ,  6-H ) :   0.9979 B(  1-C ,  2-C ) :   0.9587 B(  1-C ,  7-H ) :   0.9911 
B(  1-C ,  8-H ) :   0.9961 B(  2-C ,  3-C ) :   0.9786 B(  2-C ,  9-H ) :   0.9914 
B(  2-C , 10-H ) :   1.0012 B(  3-C ,  4-C ) :   0.9593 B(  3-C , 11-H ) :   1.0023 
B(  3-C , 12-H ) :   0.9854 B(  4-C , 13-H ) :   1.0015 B(  4-C , 14-H ) :   0.9861 
B( 15-C , 16-C ) :   0.9653 B( 15-C , 19-C ) :   0.9886 B( 15-C , 20-H ) :   0.9946 
B( 15-C , 21-H ) :   0.9832 B( 16-C , 17-C ) :   0.9526 B( 16-C , 22-H ) :   0.9963 
B( 16-C , 23-H ) :   0.9956 B( 17-C , 18-C ) :   0.9698 B( 17-C , 24-H ) :   0.9949 
B( 17-C , 25-H ) :   0.9928 B( 18-C , 19-C ) :   0.9706 B( 18-C , 26-H ) :   0.9983 
B( 18-C , 27-H ) :   0.9970 B( 19-C , 28-H ) :   0.9983 B( 19-C , 29-H ) :   0.9870 
B( 30-C , 31-C ) :   0.9663 B( 30-C , 34-C ) :   0.9892 B( 30-C , 35-H ) :   0.9867 
B( 30-C , 36-H ) :   0.9940 B( 31-C , 32-C ) :   0.9659 B( 31-C , 37-H ) :   0.9839 
B( 31-C , 38-H ) :   0.9915 B( 32-C , 33-C ) :   0.9682 B( 32-C , 39-H ) :   0.9937 
B( 32-C , 40-H ) :   0.9870 B( 33-C , 34-C ) :   0.9682 B( 33-C , 41-H ) :   0.9959 
B( 33-C , 42-H ) :   0.9945 B( 34-C , 43-H ) :   0.9951 B( 34-C , 44-H ) :   0.9904 
B( 45-C , 46-C ) :   0.9561 B( 45-C , 49-C ) :   0.9642 B( 45-C , 50-H ) :   0.9902 
B( 45-C , 51-H ) :   1.0063 B( 46-C , 47-C ) :   0.9884 B( 46-C , 52-H ) :   1.0036 
B( 46-C , 53-H ) :   0.9838 B( 47-C , 48-C ) :   0.9709 B( 47-C , 54-H ) :   1.0048 
B( 47-C , 55-H ) :   0.9922 B( 48-C , 49-C ) :   0.9591 B( 48-C , 56-H ) :   1.0027 
B( 48-C , 57-H ) :   0.9886 B( 49-C , 58-H ) :   0.9823 B( 49-C , 59-H ) :   0.9965 
B( 60-C , 61-C ) :   0.9491 B( 60-C , 64-C ) :   0.9799 B( 60-C , 65-H ) :   0.9828 
B( 60-C , 66-H ) :   0.9955 B( 61-C , 62-C ) :   0.9543 B( 61-C , 67-H ) :   0.9995 
B( 61-C , 68-H ) :   0.9898 B( 62-C , 63-C ) :   0.9877 B( 62-C , 69-H ) :   0.9900 
B( 62-C , 70-H ) :   0.9816 B( 63-C , 64-C ) :   0.9711 B( 63-C , 71-H ) :   0.9924 
B( 63-C , 72-H ) :   0.9903 B( 64-C , 73-H ) :   1.0007 B( 64-C , 74-H ) :   0.9880 
B( 75-C , 76-C ) :   0.9792 B( 75-C , 79-C ) :   0.9826 B( 75-C , 80-H ) :   0.9881 
B( 75-C , 81-H ) :   0.9929 B( 76-C , 77-C ) :   0.9666 B( 76-C , 82-H ) :   0.9821 
B( 76-C , 83-H ) :   0.9975 B( 77-C , 78-C ) :   0.9757 B( 77-C , 84-H ) :   0.9874 
B( 77-C , 85-H ) :   0.9922 B( 78-C , 79-C ) :   0.9763 B( 78-C , 86-H ) :   0.9853 
B( 78-C , 87-H ) :   0.9954 B( 79-C , 88-H ) :   0.9891 B( 79-C , 89-H ) :   0.9983 


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

Total SCF time: 0 days 0 hours 3 min 54 sec 

Total time                  ....     234.521 sec
Sum of individual times     ....     230.631 sec  ( 98.3%)

Fock matrix formation       ....     216.707 sec  ( 92.4%)
  Split-RI-J                ....      20.590 sec  (  9.5% of F)
  Chain of spheres X        ....     195.222 sec  ( 90.1% of F)
Diagonalization             ....       2.176 sec  (  0.9%)
Density matrix formation    ....       0.317 sec  (  0.1%)
Population analysis         ....       0.578 sec  (  0.2%)
Initial guess               ....       2.004 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.682 sec  (  0.7%)
SOSCF solution              ....       1.994 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 287.7 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 (    0.128 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.054 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 (    1.894 sec)
  Aux angular momentum 1               ... done (    3.348 sec)
  Aux angular momentum 2               ... done (    2.956 sec)
  Aux angular momentum 3               ... done (    1.913 sec)
  Aux angular momentum 4               ... done (    0.787 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.101 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.799 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.830 sec

  Phase 2 completed in     8.292 sec
RI-Integral transformation completed in    19.403 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 =  1257.668 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.071203541 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                  ...    24099
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4109.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6464e-01 (   8.9 sec)
     CP-SCF ITERATION   1:   3.4929e-02 (   9.0 sec)
     CP-SCF ITERATION   2:   7.7312e-03 (   9.1 sec)
     CP-SCF ITERATION   3:   1.5035e-03 (   9.1 sec)
     CP-SCF ITERATION   4:   4.3447e-04 (   9.2 sec)
     CP-SCF ITERATION   5:   1.0102e-04 (   9.1 sec)
     CP-SCF ITERATION   6:   3.2838e-05 (   9.3 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   404127
Total number of batches                      ...     6362
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4490
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 :   -0.179109
   1 C :   -0.034017
   2 C :   -0.232232
   3 C :   -0.158742
   4 C :   -0.160226
   5 H :    0.091715
   6 H :    0.066547
   7 H :    0.052997
   8 H :    0.059987
   9 H :    0.093766
  10 H :    0.068943
  11 H :    0.076298
  12 H :    0.098082
  13 H :    0.049708
  14 H :    0.093485
  15 C :   -0.216956
  16 C :   -0.164931
  17 C :   -0.184494
  18 C :   -0.194257
  19 C :   -0.100011
  20 H :    0.079753
  21 H :    0.109282
  22 H :    0.086642
  23 H :    0.090998
  24 H :    0.080987
  25 H :    0.076211
  26 H :    0.092733
  27 H :    0.080399
  28 H :    0.076003
  29 H :    0.093540
  30 C :   -0.143944
  31 C :   -0.177787
  32 C :   -0.142321
  33 C :   -0.206488
  34 C :   -0.143685
  35 H :    0.078632
  36 H :    0.082887
  37 H :    0.095079
  38 H :    0.075179
  39 H :    0.081112
  40 H :    0.069088
  41 H :    0.084960
  42 H :    0.089327
  43 H :    0.075424
  44 H :    0.080151
  45 C :   -0.197063
  46 C :   -0.160719
  47 C :   -0.163166
  48 C :   -0.143355
  49 C :   -0.160154
  50 H :    0.090687
  51 H :    0.080366
  52 H :    0.079801
  53 H :    0.096836
  54 H :    0.078234
  55 H :    0.085934
  56 H :    0.071709
  57 H :    0.094014
  58 H :    0.100160
  59 H :    0.049697
  60 C :   -0.169639
  61 C :   -0.202255
  62 C :   -0.193546
  63 C :   -0.096381
  64 C :   -0.199208
  65 H :    0.094879
  66 H :    0.086285
  67 H :    0.094939
  68 H :    0.088789
  69 H :    0.096729
  70 H :    0.083885
  71 H :    0.084908
  72 H :    0.065002
  73 H :    0.083681
  74 H :    0.090502
  75 C :   -0.189364
  76 C :   -0.075206
  77 C :   -0.229218
  78 C :   -0.196410
  79 C :   -0.152028
  80 H :    0.092605
  81 H :    0.078567
  82 H :    0.065483
  83 H :    0.071996
  84 H :    0.099926
  85 H :    0.086244
  86 H :    0.086316
  87 H :    0.087583
  88 H :    0.098244
  89 H :    0.072994
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.234090
   1 C :   -0.233094
   2 C :   -0.248719
   3 C :   -0.247018
   4 C :   -0.242562
   5 H :    0.119740
   6 H :    0.123588
   7 H :    0.125685
   8 H :    0.118868
   9 H :    0.117298
  10 H :    0.123371
  11 H :    0.129272
  12 H :    0.117979
  13 H :    0.119620
  14 H :    0.117204
  15 C :   -0.237481
  16 C :   -0.225861
  17 C :   -0.269349
  18 C :   -0.244975
  19 C :   -0.247470
  20 H :    0.129872
  21 H :    0.118984
  22 H :    0.115732
  23 H :    0.120149
  24 H :    0.124746
  25 H :    0.126061
  26 H :    0.120601
  27 H :    0.125635
  28 H :    0.118854
  29 H :    0.122738
  30 C :   -0.265776
  31 C :   -0.240547
  32 C :   -0.224720
  33 C :   -0.251880
  34 C :   -0.252653
  35 H :    0.136510
  36 H :    0.123044
  37 H :    0.121212
  38 H :    0.116866
  39 H :    0.125313
  40 H :    0.120977
  41 H :    0.126898
  42 H :    0.120423
  43 H :    0.122082
  44 H :    0.129927
  45 C :   -0.245227
  46 C :   -0.236759
  47 C :   -0.281756
  48 C :   -0.241554
  49 C :   -0.246574
  50 H :    0.125835
  51 H :    0.121572
  52 H :    0.129870
  53 H :    0.122141
  54 H :    0.132183
  55 H :    0.124008
  56 H :    0.129209
  57 H :    0.115460
  58 H :    0.128726
  59 H :    0.121454
  60 C :   -0.242009
  61 C :   -0.259723
  62 C :   -0.231862
  63 C :   -0.252301
  64 C :   -0.240499
  65 H :    0.121712
  66 H :    0.122912
  67 H :    0.124281
  68 H :    0.110050
  69 H :    0.125220
  70 H :    0.129058
  71 H :    0.118523
  72 H :    0.125673
  73 H :    0.119260
  74 H :    0.119853
  75 C :   -0.245834
  76 C :   -0.227537
  77 C :   -0.250718
  78 C :   -0.240728
  79 C :   -0.254192
  80 H :    0.117574
  81 H :    0.122868
  82 H :    0.129278
  83 H :    0.108110
  84 H :    0.115483
  85 H :    0.129615
  86 H :    0.121535
  87 H :    0.122675
  88 H :    0.120959
  89 H :    0.129120

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.783485  s :     2.783485
      pz      :     1.005462  p :     3.005731
      px      :     1.007665
      py      :     0.992605
      dz2     :     0.082545  d :     0.402652
      dxz     :     0.083626
      dyz     :     0.065074
      dx2y2   :     0.070966
      dxy     :     0.100442
      f0      :     0.004517  f :     0.042221
      f+1     :     0.007091
      f-1     :     0.006258
      f+2     :     0.005792
      f-2     :     0.006039
      f+3     :     0.006851
      f-3     :     0.005673
  1 C s       :     2.775024  s :     2.775024
      pz      :     1.009482  p :     3.006748
      px      :     1.002852
      py      :     0.994415
      dz2     :     0.084515  d :     0.406580
      dxz     :     0.043581
      dyz     :     0.112513
      dx2y2   :     0.097531
      dxy     :     0.068440
      f0      :     0.005600  f :     0.044741
      f+1     :     0.006223
      f-1     :     0.007295
      f+2     :     0.005140
      f-2     :     0.008395
      f+3     :     0.005843
      f-3     :     0.006246
  2 C s       :     2.777856  s :     2.777856
      pz      :     1.002622  p :     2.998043
      px      :     1.008657
      py      :     0.986764
      dz2     :     0.082680  d :     0.426987
      dxz     :     0.107044
      dyz     :     0.081544
      dx2y2   :     0.095341
      dxy     :     0.060377
      f0      :     0.009025  f :     0.045833
      f+1     :     0.005684
      f-1     :     0.006499
      f+2     :     0.007160
      f-2     :     0.006292
      f+3     :     0.005516
      f-3     :     0.005656
  3 C s       :     2.776372  s :     2.776372
      pz      :     1.000789  p :     3.006053
      px      :     1.007407
      py      :     0.997858
      dz2     :     0.085190  d :     0.418817
      dxz     :     0.069958
      dyz     :     0.080887
      dx2y2   :     0.078817
      dxy     :     0.103964
      f0      :     0.003852  f :     0.045776
      f+1     :     0.006631
      f-1     :     0.007554
      f+2     :     0.007900
      f-2     :     0.005962
      f+3     :     0.005522
      f-3     :     0.008355
  4 C s       :     2.788825  s :     2.788825
      pz      :     1.001809  p :     3.000432
      px      :     1.001149
      py      :     0.997475
      dz2     :     0.071543  d :     0.409961
      dxz     :     0.068851
      dyz     :     0.104938
      dx2y2   :     0.113576
      dxy     :     0.051053
      f0      :     0.006386  f :     0.043344
      f+1     :     0.005418
      f-1     :     0.006709
      f+2     :     0.006415
      f-2     :     0.006428
      f+3     :     0.007157
      f-3     :     0.004832
  5 H s       :     0.814296  s :     0.814296
      pz      :     0.030447  p :     0.065964
      px      :     0.020044
      py      :     0.015473
  6 H s       :     0.810724  s :     0.810724
      pz      :     0.014583  p :     0.065687
      px      :     0.020671
      py      :     0.030434
  7 H s       :     0.810377  s :     0.810377
      pz      :     0.013773  p :     0.063938
      px      :     0.036214
      py      :     0.013950
  8 H s       :     0.811214  s :     0.811214
      pz      :     0.029483  p :     0.069918
      px      :     0.016405
      py      :     0.024030
  9 H s       :     0.816428  s :     0.816428
      pz      :     0.022381  p :     0.066274
      px      :     0.028263
      py      :     0.015630
 10 H s       :     0.818030  s :     0.818030
      pz      :     0.014459  p :     0.058598
      px      :     0.013628
      py      :     0.030512
 11 H s       :     0.807375  s :     0.807375
      pz      :     0.029439  p :     0.063353
      px      :     0.015760
      py      :     0.018154
 12 H s       :     0.815905  s :     0.815905
      pz      :     0.015511  p :     0.066116
      px      :     0.030111
      py      :     0.020494
 13 H s       :     0.817203  s :     0.817203
      pz      :     0.023162  p :     0.063176
      px      :     0.013393
      py      :     0.026621
 14 H s       :     0.820310  s :     0.820310
      pz      :     0.014305  p :     0.062486
      px      :     0.035017
      py      :     0.013163
 15 C s       :     2.802658  s :     2.802658
      pz      :     1.007572  p :     2.996416
      px      :     0.990265
      py      :     0.998580
      dz2     :     0.098513  d :     0.396224
      dxz     :     0.040414
      dyz     :     0.075922
      dx2y2   :     0.084796
      dxy     :     0.096578
      f0      :     0.003971  f :     0.042183
      f+1     :     0.004358
      f-1     :     0.007929
      f+2     :     0.005304
      f-2     :     0.007489
      f+3     :     0.005603
      f-3     :     0.007528
 16 C s       :     2.797147  s :     2.797147
      pz      :     1.013095  p :     3.001870
      px      :     0.993221
      py      :     0.995554
      dz2     :     0.089397  d :     0.386199
      dxz     :     0.085033
      dyz     :     0.051264
      dx2y2   :     0.072398
      dxy     :     0.088105
      f0      :     0.004532  f :     0.040646
      f+1     :     0.007832
      f-1     :     0.004658
      f+2     :     0.005820
      f-2     :     0.006623
      f+3     :     0.006660
      f-3     :     0.004521
 17 C s       :     2.766449  s :     2.766449
      pz      :     1.010474  p :     3.013819
      px      :     0.995439
      py      :     1.007906
      dz2     :     0.067976  d :     0.439452
      dxz     :     0.082834
      dyz     :     0.106541
      dx2y2   :     0.110086
      dxy     :     0.072016
      f0      :     0.007365  f :     0.049630
      f+1     :     0.005904
      f-1     :     0.006392
      f+2     :     0.007985
      f-2     :     0.006855
      f+3     :     0.007613
      f-3     :     0.007516
 18 C s       :     2.775838  s :     2.775838
      pz      :     1.001330  p :     2.991973
      px      :     0.991673
      py      :     0.998971
      dz2     :     0.094320  d :     0.431098
      dxz     :     0.076596
      dyz     :     0.079104
      dx2y2   :     0.067274
      dxy     :     0.113804
      f0      :     0.004313  f :     0.046065
      f+1     :     0.006613
      f-1     :     0.007645
      f+2     :     0.007772
      f-2     :     0.005907
      f+3     :     0.006141
      f-3     :     0.007675
 19 C s       :     2.768312  s :     2.768312
      pz      :     1.007975  p :     3.007381
      px      :     0.997818
      py      :     1.001588
      dz2     :     0.062642  d :     0.424961
      dxz     :     0.096062
      dyz     :     0.102134
      dx2y2   :     0.078973
      dxy     :     0.085150
      f0      :     0.007671  f :     0.046815
      f+1     :     0.005248
      f-1     :     0.006165
      f+2     :     0.007306
      f-2     :     0.007039
      f+3     :     0.006442
      f-3     :     0.006944
 20 H s       :     0.815272  s :     0.815272
      pz      :     0.030050  p :     0.054856
      px      :     0.010571
      py      :     0.014235
 21 H s       :     0.818081  s :     0.818081
      pz      :     0.013674  p :     0.062935
      px      :     0.034688
      py      :     0.014573
 22 H s       :     0.815614  s :     0.815614
      pz      :     0.016922  p :     0.068654
      px      :     0.017935
      py      :     0.033797
 23 H s       :     0.815872  s :     0.815872
      pz      :     0.032467  p :     0.063979
      px      :     0.018256
      py      :     0.013256
 24 H s       :     0.809664  s :     0.809664
      pz      :     0.022778  p :     0.065589
      px      :     0.014175
      py      :     0.028637
 25 H s       :     0.813149  s :     0.813149
      pz      :     0.015764  p :     0.060791
      px      :     0.031208
      py      :     0.013819
 26 H s       :     0.811877  s :     0.811877
      pz      :     0.033895  p :     0.067522
      px      :     0.017574
      py      :     0.016053
 27 H s       :     0.816904  s :     0.816904
      pz      :     0.012532  p :     0.057461
      px      :     0.022494
      py      :     0.022435
 28 H s       :     0.810601  s :     0.810601
      pz      :     0.024394  p :     0.070545
      px      :     0.028834
      py      :     0.017317
 29 H s       :     0.814113  s :     0.814113
      pz      :     0.018585  p :     0.063148
      px      :     0.016438
      py      :     0.028125
 30 C s       :     2.757157  s :     2.757157
      pz      :     1.004088  p :     2.992754
      px      :     0.980844
      py      :     1.007823
      dz2     :     0.101196  d :     0.462854
      dxz     :     0.062432
      dyz     :     0.088318
      dx2y2   :     0.091275
      dxy     :     0.119634
      f0      :     0.005992  f :     0.053010
      f+1     :     0.002940
      f-1     :     0.008977
      f+2     :     0.006818
      f-2     :     0.010961
      f+3     :     0.008590
      f-3     :     0.008733
 31 C s       :     2.777002  s :     2.777002
      pz      :     1.017909  p :     2.997998
      px      :     0.963900
      py      :     1.016189
      dz2     :     0.097528  d :     0.418417
      dxz     :     0.073244
      dyz     :     0.066106
      dx2y2   :     0.094515
      dxy     :     0.087024
      f0      :     0.005212  f :     0.047130
      f+1     :     0.004935
      f-1     :     0.007225
      f+2     :     0.007369
      f-2     :     0.006107
      f+3     :     0.009445
      f-3     :     0.006836
 32 C s       :     2.781315  s :     2.781315
      pz      :     1.016488  p :     2.996355
      px      :     0.973751
      py      :     1.006115
      dz2     :     0.056387  d :     0.404253
      dxz     :     0.064730
      dyz     :     0.088239
      dx2y2   :     0.099053
      dxy     :     0.095844
      f0      :     0.004648  f :     0.042798
      f+1     :     0.004641
      f-1     :     0.005939
      f+2     :     0.005168
      f-2     :     0.005442
      f+3     :     0.007426
      f-3     :     0.009534
 33 C s       :     2.766264  s :     2.766264
      pz      :     1.003185  p :     3.000626
      px      :     0.993636
      py      :     1.003805
      dz2     :     0.044870  d :     0.434781
      dxz     :     0.117037
      dyz     :     0.079916
      dx2y2   :     0.093674
      dxy     :     0.099284
      f0      :     0.004034  f :     0.050209
      f+1     :     0.006267
      f-1     :     0.006363
      f+2     :     0.005384
      f-2     :     0.006849
      f+3     :     0.011414
      f-3     :     0.009898
 34 C s       :     2.754855  s :     2.754855
      pz      :     0.999400  p :     2.990826
      px      :     1.000653
      py      :     0.990774
      dz2     :     0.062186  d :     0.455296
      dxz     :     0.072532
      dyz     :     0.103090
      dx2y2   :     0.113357
      dxy     :     0.104130
      f0      :     0.006009  f :     0.051676
      f+1     :     0.006359
      f-1     :     0.005473
      f+2     :     0.006236
      f-2     :     0.006930
      f+3     :     0.012377
      f-3     :     0.008291
 35 H s       :     0.804847  s :     0.804847
      pz      :     0.016353  p :     0.058643
      px      :     0.025575
      py      :     0.016715
 36 H s       :     0.809744  s :     0.809744
      pz      :     0.034479  p :     0.067212
      px      :     0.014971
      py      :     0.017762
 37 H s       :     0.814268  s :     0.814268
      pz      :     0.017956  p :     0.064520
      px      :     0.017139
      py      :     0.029425
 38 H s       :     0.817672  s :     0.817672
      pz      :     0.034066  p :     0.065462
      px      :     0.016776
      py      :     0.014620
 39 H s       :     0.806015  s :     0.806015
      pz      :     0.029897  p :     0.068672
      px      :     0.016796
      py      :     0.021979
 40 H s       :     0.811890  s :     0.811890
      pz      :     0.032018  p :     0.067133
      px      :     0.017509
      py      :     0.017606
 41 H s       :     0.812954  s :     0.812954
      pz      :     0.026500  p :     0.060148
      px      :     0.021199
      py      :     0.012450
 42 H s       :     0.815208  s :     0.815208
      pz      :     0.027234  p :     0.064369
      px      :     0.018157
      py      :     0.018979
 43 H s       :     0.809220  s :     0.809220
      pz      :     0.033738  p :     0.068698
      px      :     0.016054
      py      :     0.018905
 44 H s       :     0.808519  s :     0.808519
      pz      :     0.023609  p :     0.061555
      px      :     0.013850
      py      :     0.024096
 45 C s       :     2.776883  s :     2.776883
      pz      :     0.994482  p :     2.988008
      px      :     0.983078
      py      :     1.010448
      dz2     :     0.118636  d :     0.433013
      dxz     :     0.101659
      dyz     :     0.068613
      dx2y2   :     0.048793
      dxy     :     0.095313
      f0      :     0.007583  f :     0.047324
      f+1     :     0.007967
      f-1     :     0.008906
      f+2     :     0.008664
      f-2     :     0.006031
      f+3     :     0.004838
      f-3     :     0.003334
 46 C s       :     2.770369  s :     2.770369
      pz      :     0.982610  p :     2.993407
      px      :     0.999523
      py      :     1.011274
      dz2     :     0.080141  d :     0.424906
      dxz     :     0.103333
      dyz     :     0.081270
      dx2y2   :     0.087689
      dxy     :     0.072472
      f0      :     0.005893  f :     0.048077
      f+1     :     0.011531
      f-1     :     0.004863
      f+2     :     0.006125
      f-2     :     0.007196
      f+3     :     0.004113
      f-3     :     0.008358
 47 C s       :     2.732173  s :     2.732173
      pz      :     1.009447  p :     3.002899
      px      :     0.983131
      py      :     1.010321
      dz2     :     0.115323  d :     0.490204
      dxz     :     0.130627
      dyz     :     0.082083
      dx2y2   :     0.056909
      dxy     :     0.105261
      f0      :     0.009535  f :     0.056481
      f+1     :     0.014041
      f-1     :     0.007642
      f+2     :     0.005952
      f-2     :     0.007014
      f+3     :     0.008033
      f-3     :     0.004262
 48 C s       :     2.756786  s :     2.756786
      pz      :     1.008509  p :     2.989482
      px      :     0.968594
      py      :     1.012379
      dz2     :     0.094687  d :     0.444668
      dxz     :     0.109972
      dyz     :     0.086780
      dx2y2   :     0.068858
      dxy     :     0.084370
      f0      :     0.009051  f :     0.050617
      f+1     :     0.009883
      f-1     :     0.007606
      f+2     :     0.005244
      f-2     :     0.008571
      f+3     :     0.005221
      f-3     :     0.005041
 49 C s       :     2.774380  s :     2.774380
      pz      :     1.000885  p :     3.007551
      px      :     0.991655
      py      :     1.015011
      dz2     :     0.089248  d :     0.417611
      dxz     :     0.090903
      dyz     :     0.091055
      dx2y2   :     0.078278
      dxy     :     0.068127
      f0      :     0.008864  f :     0.047032
      f+1     :     0.008901
      f-1     :     0.005369
      f+2     :     0.006992
      f-2     :     0.004953
      f+3     :     0.006279
      f-3     :     0.005675
 50 H s       :     0.815616  s :     0.815616
      pz      :     0.012164  p :     0.058550
      px      :     0.024410
      py      :     0.021975
 51 H s       :     0.812325  s :     0.812325
      pz      :     0.014381  p :     0.066102
      px      :     0.017865
      py      :     0.033856
 52 H s       :     0.805441  s :     0.805441
      pz      :     0.014948  p :     0.064690
      px      :     0.015144
      py      :     0.034598
 53 H s       :     0.816133  s :     0.816133
      pz      :     0.028626  p :     0.061726
      px      :     0.012825
      py      :     0.020275
 54 H s       :     0.799500  s :     0.799500
      pz      :     0.015999  p :     0.068317
      px      :     0.021613
      py      :     0.030705
 55 H s       :     0.808027  s :     0.808027
      pz      :     0.020891  p :     0.067965
      px      :     0.023429
      py      :     0.023645
 56 H s       :     0.809218  s :     0.809218
      pz      :     0.018046  p :     0.061573
      px      :     0.021140
      py      :     0.022387
 57 H s       :     0.815662  s :     0.815662
      pz      :     0.015929  p :     0.068878
      px      :     0.018270
      py      :     0.034678
 58 H s       :     0.813990  s :     0.813990
      pz      :     0.026532  p :     0.057284
      px      :     0.011137
      py      :     0.019615
 59 H s       :     0.809177  s :     0.809177
      pz      :     0.016294  p :     0.069369
      px      :     0.018740
      py      :     0.034335
 60 C s       :     2.790735  s :     2.790735
      pz      :     1.015101  p :     2.999769
      px      :     0.980754
      py      :     1.003914
      dz2     :     0.066110  d :     0.407655
      dxz     :     0.092293
      dyz     :     0.075990
      dx2y2   :     0.075309
      dxy     :     0.097953
      f0      :     0.004713  f :     0.043850
      f+1     :     0.006398
      f-1     :     0.006436
      f+2     :     0.005773
      f-2     :     0.006605
      f+3     :     0.008185
      f-3     :     0.005740
 61 C s       :     2.775810  s :     2.775810
      pz      :     1.023895  p :     3.018054
      px      :     0.981848
      py      :     1.012311
      dz2     :     0.077006  d :     0.420831
      dxz     :     0.095278
      dyz     :     0.065183
      dx2y2   :     0.089247
      dxy     :     0.094116
      f0      :     0.004723  f :     0.045028
      f+1     :     0.007543
      f-1     :     0.005313
      f+2     :     0.006672
      f-2     :     0.006147
      f+3     :     0.008404
      f-3     :     0.006225
 62 C s       :     2.798686  s :     2.798686
      pz      :     0.996092  p :     2.990622
      px      :     0.987604
      py      :     1.006925
      dz2     :     0.092504  d :     0.399910
      dxz     :     0.073882
      dyz     :     0.048417
      dx2y2   :     0.105242
      dxy     :     0.079864
      f0      :     0.005212  f :     0.042645
      f+1     :     0.004902
      f-1     :     0.004032
      f+2     :     0.008716
      f-2     :     0.005530
      f+3     :     0.006293
      f-3     :     0.007961
 63 C s       :     2.760698  s :     2.760698
      pz      :     1.011479  p :     3.012588
      px      :     1.001375
      py      :     0.999734
      dz2     :     0.057192  d :     0.430740
      dxz     :     0.098451
      dyz     :     0.098526
      dx2y2   :     0.070935
      dxy     :     0.105636
      f0      :     0.006812  f :     0.048275
      f+1     :     0.006051
      f-1     :     0.006300
      f+2     :     0.006129
      f-2     :     0.007608
      f+3     :     0.007573
      f-3     :     0.007802
 64 C s       :     2.774383  s :     2.774383
      pz      :     1.014130  p :     3.002647
      px      :     0.985168
      py      :     1.003349
      dz2     :     0.110076  d :     0.417971
      dxz     :     0.078146
      dyz     :     0.041318
      dx2y2   :     0.115289
      dxy     :     0.073142
      f0      :     0.004904  f :     0.045498
      f+1     :     0.006098
      f-1     :     0.006336
      f+2     :     0.006750
      f-2     :     0.007322
      f+3     :     0.005744
      f-3     :     0.008345
 65 H s       :     0.820174  s :     0.820174
      pz      :     0.014689  p :     0.058115
      px      :     0.017921
      py      :     0.025505
 66 H s       :     0.812547  s :     0.812547
      pz      :     0.027442  p :     0.064541
      px      :     0.019344
      py      :     0.017755
 67 H s       :     0.813684  s :     0.813684
      pz      :     0.017499  p :     0.062035
      px      :     0.018096
      py      :     0.026441
 68 H s       :     0.818729  s :     0.818729
      pz      :     0.033639  p :     0.071221
      px      :     0.021230
      py      :     0.016352
 69 H s       :     0.813759  s :     0.813759
      pz      :     0.015229  p :     0.061020
      px      :     0.013559
      py      :     0.032232
 70 H s       :     0.816725  s :     0.816725
      pz      :     0.032510  p :     0.054217
      px      :     0.011452
      py      :     0.010255
 71 H s       :     0.811124  s :     0.811124
      pz      :     0.023899  p :     0.070353
      px      :     0.025742
      py      :     0.020712
 72 H s       :     0.809735  s :     0.809735
      pz      :     0.021046  p :     0.064591
      px      :     0.018181
      py      :     0.025365
 73 H s       :     0.811754  s :     0.811754
      pz      :     0.035615  p :     0.068987
      px      :     0.015879
      py      :     0.017492
 74 H s       :     0.816805  s :     0.816805
      pz      :     0.013708  p :     0.063342
      px      :     0.013189
      py      :     0.036444
 75 C s       :     2.756937  s :     2.756937
      pz      :     1.012545  p :     3.001030
      px      :     0.982509
      py      :     1.005977
      dz2     :     0.099161  d :     0.438458
      dxz     :     0.117276
      dyz     :     0.079728
      dx2y2   :     0.080509
      dxy     :     0.061785
      f0      :     0.009013  f :     0.049410
      f+1     :     0.010693
      f-1     :     0.009540
      f+2     :     0.003895
      f-2     :     0.005716
      f+3     :     0.004000
      f-3     :     0.006553
 76 C s       :     2.774876  s :     2.774876
      pz      :     1.010792  p :     2.997136
      px      :     0.985297
      py      :     1.001047
      dz2     :     0.103952  d :     0.411236
      dxz     :     0.055067
      dyz     :     0.071938
      dx2y2   :     0.071818
      dxy     :     0.108462
      f0      :     0.004679  f :     0.044289
      f+1     :     0.005266
      f-1     :     0.008311
      f+2     :     0.008253
      f-2     :     0.005227
      f+3     :     0.006900
      f-3     :     0.005653
 77 C s       :     2.779891  s :     2.779891
      pz      :     1.001312  p :     2.997762
      px      :     1.006893
      py      :     0.989558
      dz2     :     0.093900  d :     0.426855
      dxz     :     0.076615
      dyz     :     0.105302
      dx2y2   :     0.094662
      dxy     :     0.056376
      f0      :     0.009346  f :     0.046209
      f+1     :     0.005654
      f-1     :     0.006408
      f+2     :     0.006309
      f-2     :     0.009528
      f+3     :     0.005217
      f-3     :     0.003747
 78 C s       :     2.775362  s :     2.775362
      pz      :     0.996342  p :     3.002171
      px      :     1.004436
      py      :     1.001392
      dz2     :     0.085093  d :     0.417565
      dxz     :     0.099661
      dyz     :     0.078835
      dx2y2   :     0.064211
      dxy     :     0.089765
      f0      :     0.006845  f :     0.045631
      f+1     :     0.007661
      f-1     :     0.006940
      f+2     :     0.005689
      f-2     :     0.006840
      f+3     :     0.006974
      f-3     :     0.004682
 79 C s       :     2.759652  s :     2.759652
      pz      :     1.012477  p :     2.998119
      px      :     0.988998
      py      :     0.996644
      dz2     :     0.099791  d :     0.446775
      dxz     :     0.083083
      dyz     :     0.116014
      dx2y2   :     0.096234
      dxy     :     0.051653
      f0      :     0.008602  f :     0.049645
      f+1     :     0.011750
      f-1     :     0.008689
      f+2     :     0.005952
      f-2     :     0.004134
      f+3     :     0.004341
      f-3     :     0.006177
 80 H s       :     0.814546  s :     0.814546
      pz      :     0.021771  p :     0.067881
      px      :     0.025743
      py      :     0.020367
 81 H s       :     0.809531  s :     0.809531
      pz      :     0.016162  p :     0.067601
      px      :     0.015173
      py      :     0.036266
 82 H s       :     0.811113  s :     0.811113
      pz      :     0.012065  p :     0.059609
      px      :     0.024104
      py      :     0.023441
 83 H s       :     0.815672  s :     0.815672
      pz      :     0.036452  p :     0.076218
      px      :     0.017989
      py      :     0.021777
 84 H s       :     0.818030  s :     0.818030
      pz      :     0.015294  p :     0.066487
      px      :     0.036574
      py      :     0.014619
 85 H s       :     0.815782  s :     0.815782
      pz      :     0.014449  p :     0.054603
      px      :     0.013330
      py      :     0.026824
 86 H s       :     0.816747  s :     0.816747
      pz      :     0.027467  p :     0.061717
      px      :     0.019059
      py      :     0.015192
 87 H s       :     0.812509  s :     0.812509
      pz      :     0.015386  p :     0.064816
      px      :     0.019967
      py      :     0.029463
 88 H s       :     0.812501  s :     0.812501
      pz      :     0.019387  p :     0.066540
      px      :     0.015398
      py      :     0.031754
 89 H s       :     0.807477  s :     0.807477
      pz      :     0.015177  p :     0.063403
      px      :     0.033078
      py      :     0.015149


                      *****************************
                      * 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      6.1791     6.0000    -0.1791     4.0296     3.7017     0.3280
  1 C      6.0340     6.0000    -0.0340     3.9384     3.6235     0.3149
  2 C      6.2322     6.0000    -0.2322     4.0483     3.7213     0.3270
  3 C      6.1587     6.0000    -0.1587     3.9972     3.6770     0.3202
  4 C      6.1602     6.0000    -0.1602     3.9922     3.6619     0.3303
  5 H      0.9083     1.0000     0.0917     0.9858     0.9340     0.0518
  6 H      0.9335     1.0000     0.0665     0.9941     0.9380     0.0562
  7 H      0.9470     1.0000     0.0530     1.0103     0.9558     0.0545
  8 H      0.9400     1.0000     0.0600     1.0192     0.9654     0.0538
  9 H      0.9062     1.0000     0.0938     0.9775     0.9263     0.0512
 10 H      0.9311     1.0000     0.0689     0.9879     0.9319     0.0559
 11 H      0.9237     1.0000     0.0763     0.9819     0.9273     0.0546
 12 H      0.9019     1.0000     0.0981     0.9839     0.9333     0.0505
 13 H      0.9503     1.0000     0.0497     1.0034     0.9467     0.0566
 14 H      0.9065     1.0000     0.0935     0.9817     0.9289     0.0528
 15 C      6.2170     6.0000    -0.2170     4.0252     3.6895     0.3357
 16 C      6.1649     6.0000    -0.1649     3.9761     3.6414     0.3347
 17 C      6.1845     6.0000    -0.1845     3.9773     3.6553     0.3220
 18 C      6.1943     6.0000    -0.1943     4.0172     3.6924     0.3249
 19 C      6.1000     6.0000    -0.1000     3.9990     3.6858     0.3133
 20 H      0.9202     1.0000     0.0798     0.9842     0.9268     0.0574
 21 H      0.8907     1.0000     0.1093     0.9787     0.9268     0.0519
 22 H      0.9134     1.0000     0.0866     0.9942     0.9428     0.0514
 23 H      0.9090     1.0000     0.0910     0.9832     0.9298     0.0534
 24 H      0.9190     1.0000     0.0810     0.9862     0.9343     0.0519
 25 H      0.9238     1.0000     0.0762     0.9833     0.9287     0.0547
 26 H      0.9073     1.0000     0.0927     0.9833     0.9322     0.0511
 27 H      0.9196     1.0000     0.0804     0.9852     0.9298     0.0554
 28 H      0.9240     1.0000     0.0760     0.9961     0.9456     0.0505
 29 H      0.9065     1.0000     0.0935     0.9809     0.9298     0.0511
 30 C      6.1439     6.0000    -0.1439     4.0161     3.7013     0.3148
 31 C      6.1778     6.0000    -0.1778     3.9876     3.6616     0.3260
 32 C      6.1423     6.0000    -0.1423     3.9850     3.6575     0.3274
 33 C      6.2065     6.0000    -0.2065     4.0214     3.7015     0.3199
 34 C      6.1437     6.0000    -0.1437     4.0124     3.7011     0.3113
 35 H      0.9214     1.0000     0.0786     0.9860     0.9316     0.0544
 36 H      0.9171     1.0000     0.0829     0.9874     0.9377     0.0497
 37 H      0.9049     1.0000     0.0951     0.9870     0.9361     0.0509
 38 H      0.9248     1.0000     0.0752     0.9893     0.9381     0.0513
 39 H      0.9189     1.0000     0.0811     0.9951     0.9429     0.0521
 40 H      0.9309     1.0000     0.0691     1.0044     0.9517     0.0527
 41 H      0.9150     1.0000     0.0850     0.9843     0.9315     0.0528
 42 H      0.9107     1.0000     0.0893     0.9859     0.9350     0.0509
 43 H      0.9246     1.0000     0.0754     0.9911     0.9406     0.0505
 44 H      0.9198     1.0000     0.0802     0.9852     0.9328     0.0524
 45 C      6.1971     6.0000    -0.1971     3.9932     3.6679     0.3253
 46 C      6.1607     6.0000    -0.1607     4.0082     3.6885     0.3197
 47 C      6.1632     6.0000    -0.1632     4.0216     3.7162     0.3055
 48 C      6.1434     6.0000    -0.1434     3.9878     3.6727     0.3151
 49 C      6.1602     6.0000    -0.1602     3.9791     3.6547     0.3244
 50 H      0.9093     1.0000     0.0907     0.9774     0.9233     0.0541
 51 H      0.9196     1.0000     0.0804     0.9901     0.9377     0.0524
 52 H      0.9202     1.0000     0.0798     0.9861     0.9330     0.0530
 53 H      0.9032     1.0000     0.0968     0.9830     0.9313     0.0517
 54 H      0.9218     1.0000     0.0782     0.9792     0.9277     0.0516
 55 H      0.9141     1.0000     0.0859     0.9887     0.9382     0.0505
 56 H      0.9283     1.0000     0.0717     0.9854     0.9315     0.0539
 57 H      0.9060     1.0000     0.0940     0.9794     0.9298     0.0496
 58 H      0.8998     1.0000     0.1002     0.9763     0.9227     0.0536
 59 H      0.9503     1.0000     0.0497     1.0049     0.9507     0.0542
 60 C      6.1696     6.0000    -0.1696     3.9799     3.6505     0.3294
 61 C      6.2023     6.0000    -0.2023     3.9605     3.6332     0.3273
 62 C      6.1935     6.0000    -0.1935     4.0225     3.6888     0.3336
 63 C      6.0964     6.0000    -0.0964     3.9968     3.6842     0.3126
 64 C      6.1992     6.0000    -0.1992     4.0248     3.7041     0.3207
 65 H      0.9051     1.0000     0.0949     0.9808     0.9267     0.0541
 66 H      0.9137     1.0000     0.0863     0.9819     0.9298     0.0521
 67 H      0.9051     1.0000     0.0949     0.9766     0.9235     0.0531
 68 H      0.9112     1.0000     0.0888     0.9785     0.9268     0.0517
 69 H      0.9033     1.0000     0.0967     0.9817     0.9290     0.0527
 70 H      0.9161     1.0000     0.0839     0.9774     0.9202     0.0571
 71 H      0.9151     1.0000     0.0849     0.9883     0.9393     0.0490
 72 H      0.9350     1.0000     0.0650     0.9951     0.9410     0.0540
 73 H      0.9163     1.0000     0.0837     0.9843     0.9333     0.0510
 74 H      0.9095     1.0000     0.0905     0.9860     0.9343     0.0517
 75 C      6.1894     6.0000    -0.1894     4.0399     3.7241     0.3159
 76 C      6.0752     6.0000    -0.0752     3.9576     3.6391     0.3185
 77 C      6.2292     6.0000    -0.2292     4.0131     3.6831     0.3300
 78 C      6.1964     6.0000    -0.1964     4.0209     3.6984     0.3225
 79 C      6.1520     6.0000    -0.1520     3.9987     3.6814     0.3173
 80 H      0.9074     1.0000     0.0926     0.9805     0.9307     0.0498
 81 H      0.9214     1.0000     0.0786     0.9906     0.9391     0.0515
 82 H      0.9345     1.0000     0.0655     1.0011     0.9454     0.0557
 83 H      0.9280     1.0000     0.0720     0.9967     0.9479     0.0487
 84 H      0.9001     1.0000     0.0999     0.9836     0.9313     0.0523
 85 H      0.9138     1.0000     0.0862     0.9808     0.9253     0.0556
 86 H      0.9137     1.0000     0.0863     0.9840     0.9308     0.0532
 87 H      0.9124     1.0000     0.0876     0.9851     0.9334     0.0516
 88 H      0.9018     1.0000     0.0982     0.9797     0.9296     0.0501
 89 H      0.9270     1.0000     0.0730     0.9868     0.9326     0.0541

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8952 B(  0-C ,  4-C ) :   0.9095 B(  0-C ,  5-H ) :   0.9495 
B(  0-C ,  6-H ) :   0.9536 B(  1-C ,  2-C ) :   0.8945 B(  1-C ,  7-H ) :   0.9481 
B(  1-C ,  8-H ) :   0.9552 B(  2-C ,  3-C ) :   0.9166 B(  2-C ,  9-H ) :   0.9504 
B(  2-C , 10-H ) :   0.9568 B(  3-C ,  4-C ) :   0.8948 B(  3-C , 11-H ) :   0.9586 
B(  3-C , 12-H ) :   0.9455 B(  4-C , 13-H ) :   0.9569 B(  4-C , 14-H ) :   0.9438 
B( 15-C , 16-C ) :   0.8950 B( 15-C , 19-C ) :   0.9279 B( 15-C , 20-H ) :   0.9480 
B( 15-C , 21-H ) :   0.9418 B( 16-C , 17-C ) :   0.8901 B( 16-C , 22-H ) :   0.9551 
B( 16-C , 23-H ) :   0.9521 B( 17-C , 18-C ) :   0.9098 B( 17-C , 24-H ) :   0.9532 
B( 17-C , 25-H ) :   0.9494 B( 18-C , 19-C ) :   0.9057 B( 18-C , 26-H ) :   0.9576 
B( 18-C , 27-H ) :   0.9525 B( 19-C , 28-H ) :   0.9586 B( 19-C , 29-H ) :   0.9464 
B( 30-C , 31-C ) :   0.9061 B( 30-C , 34-C ) :   0.9274 B( 30-C , 35-H ) :   0.9434 
B( 30-C , 36-H ) :   0.9549 B( 31-C , 32-C ) :   0.8969 B( 31-C , 37-H ) :   0.9435 
B( 31-C , 38-H ) :   0.9506 B( 32-C , 33-C ) :   0.9054 B( 32-C , 39-H ) :   0.9522 
B( 32-C , 40-H ) :   0.9461 B( 33-C , 34-C ) :   0.9078 B( 33-C , 41-H ) :   0.9538 
B( 33-C , 42-H ) :   0.9541 B( 34-C , 43-H ) :   0.9555 B( 34-C , 44-H ) :   0.9490 
B( 45-C , 46-C ) :   0.8901 B( 45-C , 49-C ) :   0.9033 B( 45-C , 50-H ) :   0.9468 
B( 45-C , 51-H ) :   0.9648 B( 46-C , 47-C ) :   0.9294 B( 46-C , 52-H ) :   0.9609 
B( 46-C , 53-H ) :   0.9429 B( 47-C , 48-C ) :   0.9129 B( 47-C , 54-H ) :   0.9637 
B( 47-C , 55-H ) :   0.9527 B( 48-C , 49-C ) :   0.8951 B( 48-C , 56-H ) :   0.9595 
B( 48-C , 57-H ) :   0.9496 B( 49-C , 58-H ) :   0.9387 B( 49-C , 59-H ) :   0.9545 
B( 60-C , 61-C ) :   0.8874 B( 60-C , 64-C ) :   0.9130 B( 60-C , 65-H ) :   0.9396 
B( 60-C , 66-H ) :   0.9537 B( 61-C , 62-C ) :   0.8898 B( 61-C , 67-H ) :   0.9563 
B( 61-C , 68-H ) :   0.9490 B( 62-C , 63-C ) :   0.9240 B( 62-C , 69-H ) :   0.9475 
B( 62-C , 70-H ) :   0.9355 B( 63-C , 64-C ) :   0.9106 B( 63-C , 71-H ) :   0.9538 
B( 63-C , 72-H ) :   0.9481 B( 64-C , 73-H ) :   0.9603 B( 64-C , 74-H ) :   0.9470 
B( 75-C , 76-C ) :   0.9142 B( 75-C , 79-C ) :   0.9228 B( 75-C , 80-H ) :   0.9489 
B( 75-C , 81-H ) :   0.9525 B( 76-C , 77-C ) :   0.9030 B( 76-C , 82-H ) :   0.9386 
B( 76-C , 83-H ) :   0.9593 B( 77-C , 78-C ) :   0.9135 B( 77-C , 84-H ) :   0.9462 
B( 77-C , 85-H ) :   0.9473 B( 78-C , 79-C ) :   0.9131 B( 78-C , 86-H ) :   0.9433 
B( 78-C , 87-H ) :   0.9541 B( 79-C , 88-H ) :   0.9493 B( 79-C , 89-H ) :   0.9552 



                *******************************************
                * 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 :   -0.215666
   1 C :   -0.111584
   2 C :   -0.271842
   3 C :   -0.205868
   4 C :   -0.219515
   5 H :    0.114272
   6 H :    0.087218
   7 H :    0.083667
   8 H :    0.088291
   9 H :    0.117912
  10 H :    0.096455
  11 H :    0.102416
  12 H :    0.120027
  13 H :    0.086518
  14 H :    0.115860
  15 C :   -0.256806
  16 C :   -0.218061
  17 C :   -0.234338
  18 C :   -0.235441
  19 C :   -0.164234
  20 H :    0.105955
  21 H :    0.128569
  22 H :    0.112308
  23 H :    0.115623
  24 H :    0.108064
  25 H :    0.101152
  26 H :    0.116475
  27 H :    0.106112
  28 H :    0.103979
  29 H :    0.115909
  30 C :   -0.197334
  31 C :   -0.227708
  32 C :   -0.203366
  33 C :   -0.247421
  34 C :   -0.193237
  35 H :    0.105568
  36 H :    0.106330
  37 H :    0.118729
  38 H :    0.099082
  39 H :    0.106600
  40 H :    0.103863
  41 H :    0.109391
  42 H :    0.112456
  43 H :    0.101538
  44 H :    0.104210
  45 C :   -0.238021
  46 C :   -0.209332
  47 C :   -0.219953
  48 C :   -0.198915
  49 C :   -0.216877
  50 H :    0.113983
  51 H :    0.106204
  52 H :    0.104446
  53 H :    0.118777
  54 H :    0.106869
  55 H :    0.113946
  56 H :    0.100075
  57 H :    0.117719
  58 H :    0.120982
  59 H :    0.081776
  60 C :   -0.220457
  61 C :   -0.258151
  62 C :   -0.234384
  63 C :   -0.165204
  64 C :   -0.240174
  65 H :    0.118005
  66 H :    0.110783
  67 H :    0.121222
  68 H :    0.118713
  69 H :    0.117577
  70 H :    0.112286
  71 H :    0.109464
  72 H :    0.095399
  73 H :    0.109207
  74 H :    0.114768
  75 C :   -0.235241
  76 C :   -0.140737
  77 C :   -0.264338
  78 C :   -0.235207
  79 C :   -0.207521
  80 H :    0.115543
  81 H :    0.106244
  82 H :    0.088707
  83 H :    0.098437
  84 H :    0.124115
  85 H :    0.106453
  86 H :    0.108786
  87 H :    0.110449
  88 H :    0.120639
  89 H :    0.100812
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.253455
   1 C :   -0.252710
   2 C :   -0.268595
   3 C :   -0.266504
   4 C :   -0.262443
   5 H :    0.130172
   6 H :    0.132260
   7 H :    0.135628
   8 H :    0.126688
   9 H :    0.126724
  10 H :    0.134966
  11 H :    0.139744
  12 H :    0.127263
  13 H :    0.129356
  14 H :    0.127498
  15 C :   -0.256965
  16 C :   -0.245270
  17 C :   -0.289176
  18 C :   -0.264762
  19 C :   -0.267040
  20 H :    0.142465
  21 H :    0.128331
  22 H :    0.124616
  23 H :    0.129370
  24 H :    0.134350
  25 H :    0.135797
  26 H :    0.129835
  27 H :    0.137216
  28 H :    0.128327
  29 H :    0.132081
  30 C :   -0.285144
  31 C :   -0.259965
  32 C :   -0.243817
  33 C :   -0.271392
  34 C :   -0.272368
  35 H :    0.148413
  36 H :    0.131853
  37 H :    0.130800
  38 H :    0.125631
  39 H :    0.134520
  40 H :    0.131125
  41 H :    0.137761
  42 H :    0.130100
  43 H :    0.131466
  44 H :    0.140212
  45 C :   -0.264898
  46 C :   -0.256290
  47 C :   -0.301257
  48 C :   -0.261260
  49 C :   -0.266411
  50 H :    0.136907
  51 H :    0.130802
  52 H :    0.139519
  53 H :    0.132128
  54 H :    0.141885
  55 H :    0.133964
  56 H :    0.140173
  57 H :    0.124279
  58 H :    0.138845
  59 H :    0.130343
  60 C :   -0.262019
  61 C :   -0.280008
  62 C :   -0.252143
  63 C :   -0.271958
  64 C :   -0.260042
  65 H :    0.132653
  66 H :    0.132670
  67 H :    0.134774
  68 H :    0.118563
  69 H :    0.135112
  70 H :    0.140397
  71 H :    0.127547
  72 H :    0.134953
  73 H :    0.128498
  74 H :    0.129852
  75 C :   -0.264904
  76 C :   -0.246682
  77 C :   -0.270596
  78 C :   -0.260832
  79 C :   -0.273963
  80 H :    0.126196
  81 H :    0.133242
  82 H :    0.139076
  83 H :    0.116106
  84 H :    0.124429
  85 H :    0.141343
  86 H :    0.131628
  87 H :    0.131991
  88 H :    0.129941
  89 H :    0.140485

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.789848  s :     2.789848
      pz      :     1.014931  p :     3.029251
      px      :     1.015525
      py      :     0.998795
      dz2     :     0.080545  d :     0.392431
      dxz     :     0.079298
      dyz     :     0.065148
      dx2y2   :     0.070717
      dxy     :     0.096723
      f0      :     0.004582  f :     0.041925
      f+1     :     0.006905
      f-1     :     0.006222
      f+2     :     0.005717
      f-2     :     0.006058
      f+3     :     0.006675
      f-3     :     0.005766
  1 C s       :     2.781411  s :     2.781411
      pz      :     1.018018  p :     3.030748
      px      :     1.013863
      py      :     0.998867
      dz2     :     0.082156  d :     0.396079
      dxz     :     0.043553
      dyz     :     0.108951
      dx2y2   :     0.094761
      dxy     :     0.066657
      f0      :     0.005729  f :     0.044471
      f+1     :     0.006146
      f-1     :     0.007064
      f+2     :     0.005122
      f-2     :     0.008445
      f+3     :     0.005681
      f-3     :     0.006286
  2 C s       :     2.783727  s :     2.783727
      pz      :     1.007346  p :     3.022357
      px      :     1.017774
      py      :     0.997238
      dz2     :     0.083052  d :     0.416966
      dxz     :     0.103396
      dyz     :     0.078927
      dx2y2   :     0.092405
      dxy     :     0.059187
      f0      :     0.008937  f :     0.045544
      f+1     :     0.005761
      f-1     :     0.006486
      f+2     :     0.007007
      f-2     :     0.006257
      f+3     :     0.005507
      f-3     :     0.005591
  3 C s       :     2.782185  s :     2.782185
      pz      :     1.011908  p :     3.030140
      px      :     1.014905
      py      :     1.003327
      dz2     :     0.083445  d :     0.408691
      dxz     :     0.067572
      dyz     :     0.078592
      dx2y2   :     0.078989
      dxy     :     0.100093
      f0      :     0.003785  f :     0.045487
      f+1     :     0.006559
      f-1     :     0.007543
      f+2     :     0.007932
      f-2     :     0.005859
      f+3     :     0.005594
      f-3     :     0.008216
  4 C s       :     2.795186  s :     2.795186
      pz      :     1.009699  p :     3.024556
      px      :     1.011110
      py      :     1.003747
      dz2     :     0.071949  d :     0.399648
      dxz     :     0.066105
      dyz     :     0.101213
      dx2y2   :     0.108784
      dxy     :     0.051596
      f0      :     0.006363  f :     0.043053
      f+1     :     0.005376
      f-1     :     0.006715
      f+2     :     0.006222
      f-2     :     0.006461
      f+3     :     0.007094
      f-3     :     0.004823
  5 H s       :     0.802536  s :     0.802536
      pz      :     0.030737  p :     0.067292
      px      :     0.020521
      py      :     0.016034
  6 H s       :     0.800928  s :     0.800928
      pz      :     0.015200  p :     0.066812
      px      :     0.021237
      py      :     0.030375
  7 H s       :     0.799199  s :     0.799199
      pz      :     0.014430  p :     0.065173
      px      :     0.036168
      py      :     0.014575
  8 H s       :     0.802215  s :     0.802215
      pz      :     0.029765  p :     0.071097
      px      :     0.017063
      py      :     0.024269
  9 H s       :     0.805772  s :     0.805772
      pz      :     0.022814  p :     0.067504
      px      :     0.028493
      py      :     0.016197
 10 H s       :     0.805134  s :     0.805134
      pz      :     0.014982  p :     0.059900
      px      :     0.014206
      py      :     0.030712
 11 H s       :     0.795640  s :     0.795640
      pz      :     0.029716  p :     0.064616
      px      :     0.016333
      py      :     0.018567
 12 H s       :     0.805419  s :     0.805419
      pz      :     0.016136  p :     0.067318
      px      :     0.030192
      py      :     0.020990
 13 H s       :     0.806238  s :     0.806238
      pz      :     0.023539  p :     0.064407
      px      :     0.014000
      py      :     0.026868
 14 H s       :     0.808850  s :     0.808850
      pz      :     0.014927  p :     0.063652
      px      :     0.035007
      py      :     0.013718
 15 C s       :     2.808933  s :     2.808933
      pz      :     1.021033  p :     3.020354
      px      :     0.998038
      py      :     1.001282
      dz2     :     0.094913  d :     0.385744
      dxz     :     0.040188
      dyz     :     0.073362
      dx2y2   :     0.083741
      dxy     :     0.093540
      f0      :     0.003897  f :     0.041934
      f+1     :     0.004319
      f-1     :     0.007852
      f+2     :     0.005259
      f-2     :     0.007516
      f+3     :     0.005539
      f-3     :     0.007552
 16 C s       :     2.804250  s :     2.804250
      pz      :     1.021376  p :     3.024808
      px      :     0.998679
      py      :     1.004753
      dz2     :     0.087095  d :     0.375883
      dxz     :     0.081470
      dyz     :     0.051111
      dx2y2   :     0.071941
      dxy     :     0.084266
      f0      :     0.004552  f :     0.040330
      f+1     :     0.007653
      f-1     :     0.004624
      f+2     :     0.005781
      f-2     :     0.006626
      f+3     :     0.006616
      f-3     :     0.004476
 17 C s       :     2.772398  s :     2.772398
      pz      :     1.019802  p :     3.038358
      px      :     1.004521
      py      :     1.014035
      dz2     :     0.068840  d :     0.429069
      dxz     :     0.079547
      dyz     :     0.102197
      dx2y2   :     0.107469
      dxy     :     0.071015
      f0      :     0.007306  f :     0.049352
      f+1     :     0.005902
      f-1     :     0.006407
      f+2     :     0.007810
      f-2     :     0.006809
      f+3     :     0.007558
      f-3     :     0.007559
 18 C s       :     2.781874  s :     2.781874
      pz      :     1.010444  p :     3.015369
      px      :     1.000364
      py      :     1.004561
      dz2     :     0.092435  d :     0.421756
      dxz     :     0.074134
      dyz     :     0.077792
      dx2y2   :     0.068308
      dxy     :     0.109086
      f0      :     0.004237  f :     0.045763
      f+1     :     0.006565
      f-1     :     0.007650
      f+2     :     0.007796
      f-2     :     0.005797
      f+3     :     0.006084
      f-3     :     0.007634
 19 C s       :     2.774020  s :     2.774020
      pz      :     1.016594  p :     3.031960
      px      :     1.006249
      py      :     1.009117
      dz2     :     0.064353  d :     0.414540
      dxz     :     0.091174
      dyz     :     0.098275
      dx2y2   :     0.078030
      dxy     :     0.082708
      f0      :     0.007581  f :     0.046520
      f+1     :     0.005263
      f-1     :     0.006255
      f+2     :     0.007188
      f-2     :     0.006860
      f+3     :     0.006458
      f-3     :     0.006915
 20 H s       :     0.801551  s :     0.801551
      pz      :     0.030222  p :     0.055985
      px      :     0.011109
      py      :     0.014654
 21 H s       :     0.807828  s :     0.807828
      pz      :     0.014252  p :     0.063841
      px      :     0.034496
      py      :     0.015093
 22 H s       :     0.805502  s :     0.805502
      pz      :     0.017461  p :     0.069882
      px      :     0.018492
      py      :     0.033928
 23 H s       :     0.805394  s :     0.805394
      pz      :     0.032515  p :     0.065237
      px      :     0.018753
      py      :     0.013969
 24 H s       :     0.798732  s :     0.798732
      pz      :     0.023272  p :     0.066919
      px      :     0.014846
      py      :     0.028801
 25 H s       :     0.802117  s :     0.802117
      pz      :     0.016390  p :     0.062086
      px      :     0.031301
      py      :     0.014394
 26 H s       :     0.801357  s :     0.801357
      pz      :     0.033984  p :     0.068808
      px      :     0.018184
      py      :     0.016641
 27 H s       :     0.804017  s :     0.804017
      pz      :     0.013133  p :     0.058768
      px      :     0.022864
      py      :     0.022771
 28 H s       :     0.799703  s :     0.799703
      pz      :     0.024828  p :     0.071970
      px      :     0.029126
      py      :     0.018017
 29 H s       :     0.803583  s :     0.803583
      pz      :     0.019113  p :     0.064337
      px      :     0.016975
      py      :     0.028250
 30 C s       :     2.762536  s :     2.762536
      pz      :     1.014791  p :     3.016490
      px      :     0.988775
      py      :     1.012923
      dz2     :     0.098221  d :     0.453396
      dxz     :     0.062184
      dyz     :     0.085415
      dx2y2   :     0.091053
      dxy     :     0.116523
      f0      :     0.005827  f :     0.052722
      f+1     :     0.002934
      f-1     :     0.008949
      f+2     :     0.006785
      f-2     :     0.010928
      f+3     :     0.008693
      f-3     :     0.008605
 31 C s       :     2.783362  s :     2.783362
      pz      :     1.028350  p :     3.021473
      px      :     0.970410
      py      :     1.022712
      dz2     :     0.094915  d :     0.408237
      dxz     :     0.073081
      dyz     :     0.062502
      dx2y2   :     0.091019
      dxy     :     0.086721
      f0      :     0.005072  f :     0.046894
      f+1     :     0.004814
      f-1     :     0.007273
      f+2     :     0.007353
      f-2     :     0.006080
      f+3     :     0.009358
      f-3     :     0.006945
 32 C s       :     2.787957  s :     2.787957
      pz      :     1.028581  p :     3.018741
      px      :     0.975784
      py      :     1.014375
      dz2     :     0.052160  d :     0.394660
      dxz     :     0.064645
      dyz     :     0.085452
      dx2y2   :     0.097557
      dxy     :     0.094846
      f0      :     0.004653  f :     0.042459
      f+1     :     0.004536
      f-1     :     0.005741
      f+2     :     0.005188
      f-2     :     0.005378
      f+3     :     0.007317
      f-3     :     0.009648
 33 C s       :     2.771773  s :     2.771773
      pz      :     1.017491  p :     3.024969
      px      :     1.000405
      py      :     1.007073
      dz2     :     0.043055  d :     0.424636
      dxz     :     0.112597
      dyz     :     0.079118
      dx2y2   :     0.093224
      dxy     :     0.096642
      f0      :     0.004030  f :     0.050014
      f+1     :     0.006111
      f-1     :     0.006330
      f+2     :     0.005304
      f-2     :     0.006787
      f+3     :     0.011516
      f-3     :     0.009935
 34 C s       :     2.760298  s :     2.760298
      pz      :     1.012161  p :     3.014582
      px      :     1.002039
      py      :     1.000382
      dz2     :     0.058714  d :     0.446103
      dxz     :     0.073380
      dyz     :     0.098925
      dx2y2   :     0.113519
      dxy     :     0.101566
      f0      :     0.005958  f :     0.051384
      f+1     :     0.006363
      f-1     :     0.005275
      f+2     :     0.006137
      f-2     :     0.006953
      f+3     :     0.012514
      f-3     :     0.008184
 35 H s       :     0.791591  s :     0.791591
      pz      :     0.016679  p :     0.059997
      px      :     0.026020
      py      :     0.017298
 36 H s       :     0.799588  s :     0.799588
      pz      :     0.034585  p :     0.068559
      px      :     0.015683
      py      :     0.018291
 37 H s       :     0.803426  s :     0.803426
      pz      :     0.018355  p :     0.065774
      px      :     0.017728
      py      :     0.029691
 38 H s       :     0.807644  s :     0.807644
      pz      :     0.034153  p :     0.066725
      px      :     0.017331
      py      :     0.015241
 39 H s       :     0.795559  s :     0.795559
      pz      :     0.030019  p :     0.069921
      px      :     0.017335
      py      :     0.022567
 40 H s       :     0.800536  s :     0.800536
      pz      :     0.032009  p :     0.068339
      px      :     0.018051
      py      :     0.018279
 41 H s       :     0.800844  s :     0.800844
      pz      :     0.026678  p :     0.061395
      px      :     0.021623
      py      :     0.013094
 42 H s       :     0.804287  s :     0.804287
      pz      :     0.027505  p :     0.065613
      px      :     0.018676
      py      :     0.019433
 43 H s       :     0.798338  s :     0.798338
      pz      :     0.033814  p :     0.070196
      px      :     0.016710
      py      :     0.019672
 44 H s       :     0.796858  s :     0.796858
      pz      :     0.023917  p :     0.062929
      px      :     0.014467
      py      :     0.024544
 45 C s       :     2.782807  s :     2.782807
      pz      :     0.995295  p :     3.012001
      px      :     0.991816
      py      :     1.024890
      dz2     :     0.115480  d :     0.423091
      dxz     :     0.098996
      dyz     :     0.069838
      dx2y2   :     0.047301
      dxy     :     0.091476
      f0      :     0.007678  f :     0.046998
      f+1     :     0.007792
      f-1     :     0.008807
      f+2     :     0.008678
      f-2     :     0.006112
      f+3     :     0.004657
      f-3     :     0.003274
 46 C s       :     2.776120  s :     2.776120
      pz      :     0.989539  p :     3.017205
      px      :     1.001406
      py      :     1.026259
      dz2     :     0.079052  d :     0.415103
      dxz     :     0.100125
      dyz     :     0.078673
      dx2y2   :     0.083866
      dxy     :     0.073387
      f0      :     0.005871  f :     0.047863
      f+1     :     0.011641
      f-1     :     0.004738
      f+2     :     0.006018
      f-2     :     0.007217
      f+3     :     0.004124
      f-3     :     0.008254
 47 C s       :     2.736888  s :     2.736888
      pz      :     1.012743  p :     3.027030
      px      :     0.989948
      py      :     1.024339
      dz2     :     0.113613  d :     0.481167
      dxz     :     0.128833
      dyz     :     0.081040
      dx2y2   :     0.055547
      dxy     :     0.102135
      f0      :     0.009486  f :     0.056171
      f+1     :     0.014078
      f-1     :     0.007602
      f+2     :     0.005883
      f-2     :     0.006956
      f+3     :     0.007839
      f-3     :     0.004327
 48 C s       :     2.762328  s :     2.762328
      pz      :     1.013087  p :     3.013175
      px      :     0.973487
      py      :     1.026602
      dz2     :     0.091716  d :     0.435371
      dxz     :     0.109358
      dyz     :     0.085781
      dx2y2   :     0.066183
      dxy     :     0.082333
      f0      :     0.008919  f :     0.050385
      f+1     :     0.010027
      f-1     :     0.007640
      f+2     :     0.005251
      f-2     :     0.008416
      f+3     :     0.005135
      f-3     :     0.004997
 49 C s       :     2.780659  s :     2.780659
      pz      :     1.006989  p :     3.031177
      px      :     0.995321
      py      :     1.028867
      dz2     :     0.086991  d :     0.407770
      dxz     :     0.089884
      dyz     :     0.088174
      dx2y2   :     0.074912
      dxy     :     0.067808
      f0      :     0.008895  f :     0.046805
      f+1     :     0.008849
      f-1     :     0.005268
      f+2     :     0.006962
      f-2     :     0.004966
      f+3     :     0.006182
      f-3     :     0.005684
 50 H s       :     0.803336  s :     0.803336
      pz      :     0.012731  p :     0.059757
      px      :     0.024742
      py      :     0.022283
 51 H s       :     0.801809  s :     0.801809
      pz      :     0.015031  p :     0.067389
      px      :     0.018513
      py      :     0.033844
 52 H s       :     0.794707  s :     0.794707
      pz      :     0.015556  p :     0.065774
      px      :     0.015676
      py      :     0.034542
 53 H s       :     0.804998  s :     0.804998
      pz      :     0.028752  p :     0.062874
      px      :     0.013426
      py      :     0.020696
 54 H s       :     0.788189  s :     0.788189
      pz      :     0.016769  p :     0.069927
      px      :     0.022110
      py      :     0.031049
 55 H s       :     0.796549  s :     0.796549
      pz      :     0.021498  p :     0.069487
      px      :     0.023825
      py      :     0.024164
 56 H s       :     0.796784  s :     0.796784
      pz      :     0.018678  p :     0.063043
      px      :     0.021620
      py      :     0.022746
 57 H s       :     0.805540  s :     0.805540
      pz      :     0.016576  p :     0.070181
      px      :     0.018786
      py      :     0.034819
 58 H s       :     0.802865  s :     0.802865
      pz      :     0.026549  p :     0.058290
      px      :     0.011742
      py      :     0.019999
 59 H s       :     0.798966  s :     0.798966
      pz      :     0.017025  p :     0.070691
      px      :     0.019334
      py      :     0.034333
 60 C s       :     2.796967  s :     2.796967
      pz      :     1.025498  p :     3.023782
      px      :     0.986681
      py      :     1.011603
      dz2     :     0.066055  d :     0.397682
      dxz     :     0.090022
      dyz     :     0.071674
      dx2y2   :     0.074031
      dxy     :     0.095900
      f0      :     0.004706  f :     0.043587
      f+1     :     0.006332
      f-1     :     0.006407
      f+2     :     0.005715
      f-2     :     0.006498
      f+3     :     0.008204
      f-3     :     0.005725
 61 C s       :     2.782047  s :     2.782047
      pz      :     1.034447  p :     3.042835
      px      :     0.986217
      py      :     1.022171
      dz2     :     0.075462  d :     0.410423
      dxz     :     0.093703
      dyz     :     0.061838
      dx2y2   :     0.086241
      dxy     :     0.093179
      f0      :     0.004697  f :     0.044704
      f+1     :     0.007360
      f-1     :     0.005375
      f+2     :     0.006599
      f-2     :     0.006093
      f+3     :     0.008318
      f-3     :     0.006262
 62 C s       :     2.805536  s :     2.805536
      pz      :     1.008686  p :     3.014456
      px      :     0.989914
      py      :     1.015856
      dz2     :     0.088518  d :     0.389732
      dxz     :     0.073789
      dyz     :     0.046270
      dx2y2   :     0.101650
      dxy     :     0.079505
      f0      :     0.005045  f :     0.042419
      f+1     :     0.004857
      f-1     :     0.004075
      f+2     :     0.008721
      f-2     :     0.005501
      f+3     :     0.006171
      f-3     :     0.008049
 63 C s       :     2.766403  s :     2.766403
      pz      :     1.020990  p :     3.037208
      px      :     1.009451
      py      :     1.006767
      dz2     :     0.058704  d :     0.420346
      dxz     :     0.094713
      dyz     :     0.093510
      dx2y2   :     0.071222
      dxy     :     0.102197
      f0      :     0.006729  f :     0.048001
      f+1     :     0.006089
      f-1     :     0.006347
      f+2     :     0.006185
      f-2     :     0.007265
      f+3     :     0.007590
      f-3     :     0.007795
 64 C s       :     2.780178  s :     2.780178
      pz      :     1.024763  p :     3.026436
      px      :     0.987252
      py      :     1.014421
      dz2     :     0.106713  d :     0.408205
      dxz     :     0.077342
      dyz     :     0.039814
      dx2y2   :     0.111477
      dxy     :     0.072859
      f0      :     0.004754  f :     0.045223
      f+1     :     0.006180
      f-1     :     0.006212
      f+2     :     0.006730
      f-2     :     0.007339
      f+3     :     0.005802
      f-3     :     0.008207
 65 H s       :     0.808153  s :     0.808153
      pz      :     0.015211  p :     0.059194
      px      :     0.018315
      py      :     0.025668
 66 H s       :     0.801583  s :     0.801583
      pz      :     0.027681  p :     0.065746
      px      :     0.019879
      py      :     0.018187
 67 H s       :     0.801889  s :     0.801889
      pz      :     0.018011  p :     0.063337
      px      :     0.018536
      py      :     0.026790
 68 H s       :     0.808853  s :     0.808853
      pz      :     0.033832  p :     0.072584
      px      :     0.021703
      py      :     0.017049
 69 H s       :     0.802831  s :     0.802831
      pz      :     0.015732  p :     0.062057
      px      :     0.014106
      py      :     0.032220
 70 H s       :     0.804401  s :     0.804401
      pz      :     0.032431  p :     0.055201
      px      :     0.011966
      py      :     0.010805
 71 H s       :     0.800662  s :     0.800662
      pz      :     0.024365  p :     0.071791
      px      :     0.026216
      py      :     0.021211
 72 H s       :     0.799167  s :     0.799167
      pz      :     0.021571  p :     0.065880
      px      :     0.018733
      py      :     0.025576
 73 H s       :     0.801206  s :     0.801206
      pz      :     0.035701  p :     0.070296
      px      :     0.016498
      py      :     0.018097
 74 H s       :     0.805579  s :     0.805579
      pz      :     0.014331  p :     0.064569
      px      :     0.013823
      py      :     0.036415
 75 C s       :     2.762380  s :     2.762380
      pz      :     1.016192  p :     3.024605
      px      :     0.989043
      py      :     1.019371
      dz2     :     0.094963  d :     0.428776
      dxz     :     0.117123
      dyz     :     0.079884
      dx2y2   :     0.076149
      dxy     :     0.060656
      f0      :     0.008895  f :     0.049143
      f+1     :     0.010801
      f-1     :     0.009547
      f+2     :     0.003862
      f-2     :     0.005631
      f+3     :     0.004017
      f-3     :     0.006389
 76 C s       :     2.781216  s :     2.781216
      pz      :     1.019164  p :     3.019769
      px      :     0.990761
      py      :     1.009843
      dz2     :     0.100545  d :     0.401694
      dxz     :     0.056258
      dyz     :     0.068380
      dx2y2   :     0.070981
      dxy     :     0.105531
      f0      :     0.004616  f :     0.044004
      f+1     :     0.005234
      f-1     :     0.008107
      f+2     :     0.008270
      f-2     :     0.005292
      f+3     :     0.006907
      f-3     :     0.005577
 77 C s       :     2.786100  s :     2.786100
      pz      :     1.005231  p :     3.022073
      px      :     1.017424
      py      :     0.999418
      dz2     :     0.093368  d :     0.416473
      dxz     :     0.075290
      dyz     :     0.101852
      dx2y2   :     0.090660
      dxy     :     0.055303
      f0      :     0.009324  f :     0.045950
      f+1     :     0.005589
      f-1     :     0.006438
      f+2     :     0.006232
      f-2     :     0.009559
      f+3     :     0.005098
      f-3     :     0.003711
 78 C s       :     2.781375  s :     2.781375
      pz      :     1.003777  p :     3.026654
      px      :     1.013030
      py      :     1.009848
      dz2     :     0.083405  d :     0.407413
      dxz     :     0.096099
      dyz     :     0.077684
      dx2y2   :     0.064945
      dxy     :     0.085279
      f0      :     0.006924  f :     0.045390
      f+1     :     0.007504
      f-1     :     0.006876
      f+2     :     0.005737
      f-2     :     0.006765
      f+3     :     0.006863
      f-3     :     0.004720
 79 C s       :     2.765083  s :     2.765083
      pz      :     1.015839  p :     3.022170
      px      :     1.000680
      py      :     1.005651
      dz2     :     0.095741  d :     0.437370
      dxz     :     0.084023
      dyz     :     0.115061
      dx2y2   :     0.093227
      dxy     :     0.049317
      f0      :     0.008432  f :     0.049340
      f+1     :     0.011742
      f-1     :     0.008846
      f+2     :     0.005811
      f-2     :     0.004138
      f+3     :     0.004278
      f-3     :     0.006094
 80 H s       :     0.804703  s :     0.804703
      pz      :     0.022170  p :     0.069100
      px      :     0.026022
      py      :     0.020908
 81 H s       :     0.797631  s :     0.797631
      pz      :     0.016859  p :     0.069127
      px      :     0.015867
      py      :     0.036401
 82 H s       :     0.800187  s :     0.800187
      pz      :     0.012641  p :     0.060737
      px      :     0.024335
      py      :     0.023762
 83 H s       :     0.806224  s :     0.806224
      pz      :     0.036679  p :     0.077669
      px      :     0.018658
      py      :     0.022333
 84 H s       :     0.807845  s :     0.807845
      pz      :     0.015924  p :     0.067726
      px      :     0.036531
      py      :     0.015271
 85 H s       :     0.802862  s :     0.802862
      pz      :     0.014928  p :     0.055796
      px      :     0.013859
      py      :     0.027008
 86 H s       :     0.805429  s :     0.805429
      pz      :     0.027692  p :     0.062943
      px      :     0.019534
      py      :     0.015718
 87 H s       :     0.801937  s :     0.801937
      pz      :     0.016033  p :     0.066072
      px      :     0.020459
      py      :     0.029579
 88 H s       :     0.802319  s :     0.802319
      pz      :     0.019892  p :     0.067740
      px      :     0.016006
      py      :     0.031842
 89 H s       :     0.794583  s :     0.794583
      pz      :     0.015819  p :     0.064932
      px      :     0.033333
      py      :     0.015780


                      *****************************
                      * 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      6.2157     6.0000    -0.2157     4.0029     3.6795     0.3234
  1 C      6.1116     6.0000    -0.1116     3.9482     3.6371     0.3110
  2 C      6.2718     6.0000    -0.2718     4.0232     3.7008     0.3225
  3 C      6.2059     6.0000    -0.2059     3.9768     3.6608     0.3160
  4 C      6.2195     6.0000    -0.2195     3.9805     3.6543     0.3261
  5 H      0.8857     1.0000     0.1143     0.9756     0.9248     0.0507
  6 H      0.9128     1.0000     0.0872     0.9956     0.9406     0.0549
  7 H      0.9163     1.0000     0.0837     1.0000     0.9468     0.0532
  8 H      0.9117     1.0000     0.0883     1.0120     0.9595     0.0525
  9 H      0.8821     1.0000     0.1179     0.9706     0.9205     0.0501
 10 H      0.9035     1.0000     0.0965     0.9805     0.9258     0.0547
 11 H      0.8976     1.0000     0.1024     0.9745     0.9211     0.0534
 12 H      0.8800     1.0000     0.1200     0.9769     0.9273     0.0495
 13 H      0.9135     1.0000     0.0865     0.9935     0.9384     0.0550
 14 H      0.8841     1.0000     0.1159     0.9733     0.9215     0.0518
 15 C      6.2568     6.0000    -0.2568     4.0084     3.6773     0.3311
 16 C      6.2181     6.0000    -0.2181     3.9735     3.6435     0.3300
 17 C      6.2343     6.0000    -0.2343     3.9782     3.6610     0.3172
 18 C      6.2354     6.0000    -0.2354     3.9920     3.6717     0.3203
 19 C      6.1642     6.0000    -0.1642     3.9935     3.6840     0.3095
 20 H      0.8940     1.0000     0.1060     0.9752     0.9189     0.0563
 21 H      0.8714     1.0000     0.1286     0.9737     0.9227     0.0509
 22 H      0.8877     1.0000     0.1123     0.9857     0.9355     0.0502
 23 H      0.8844     1.0000     0.1156     0.9770     0.9249     0.0521
 24 H      0.8919     1.0000     0.1081     0.9783     0.9277     0.0506
 25 H      0.8988     1.0000     0.1012     0.9772     0.9238     0.0534
 26 H      0.8835     1.0000     0.1165     0.9761     0.9261     0.0500
 27 H      0.8939     1.0000     0.1061     0.9770     0.9228     0.0542
 28 H      0.8960     1.0000     0.1040     0.9850     0.9356     0.0493
 29 H      0.8841     1.0000     0.1159     0.9741     0.9239     0.0501
 30 C      6.1973     6.0000    -0.1973     3.9935     3.6829     0.3106
 31 C      6.2277     6.0000    -0.2277     3.9723     3.6506     0.3217
 32 C      6.2034     6.0000    -0.2034     3.9754     3.6520     0.3233
 33 C      6.2474     6.0000    -0.2474     4.0036     3.6880     0.3156
 34 C      6.1932     6.0000    -0.1932     3.9834     3.6762     0.3073
 35 H      0.8944     1.0000     0.1056     0.9786     0.9254     0.0532
 36 H      0.8937     1.0000     0.1063     0.9816     0.9328     0.0488
 37 H      0.8813     1.0000     0.1187     0.9790     0.9291     0.0499
 38 H      0.9009     1.0000     0.0991     0.9846     0.9344     0.0502
 39 H      0.8934     1.0000     0.1066     0.9860     0.9351     0.0509
 40 H      0.8961     1.0000     0.1039     0.9958     0.9445     0.0513
 41 H      0.8906     1.0000     0.1094     0.9759     0.9241     0.0518
 42 H      0.8875     1.0000     0.1125     0.9783     0.9283     0.0499
 43 H      0.8985     1.0000     0.1015     0.9833     0.9339     0.0494
 44 H      0.8958     1.0000     0.1042     0.9787     0.9273     0.0514
 45 C      6.2380     6.0000    -0.2380     3.9828     3.6620     0.3208
 46 C      6.2093     6.0000    -0.2093     3.9951     3.6793     0.3157
 47 C      6.2200     6.0000    -0.2200     4.0007     3.6992     0.3015
 48 C      6.1989     6.0000    -0.1989     3.9706     3.6592     0.3114
 49 C      6.2169     6.0000    -0.2169     3.9847     3.6647     0.3200
 50 H      0.8860     1.0000     0.1140     0.9721     0.9191     0.0530
 51 H      0.8938     1.0000     0.1062     0.9820     0.9307     0.0513
 52 H      0.8956     1.0000     0.1044     0.9782     0.9262     0.0520
 53 H      0.8812     1.0000     0.1188     0.9763     0.9256     0.0508
 54 H      0.8931     1.0000     0.1069     0.9695     0.9190     0.0505
 55 H      0.8861     1.0000     0.1139     0.9793     0.9299     0.0494
 56 H      0.8999     1.0000     0.1001     0.9757     0.9230     0.0527
 57 H      0.8823     1.0000     0.1177     0.9737     0.9251     0.0485
 58 H      0.8790     1.0000     0.1210     0.9719     0.9193     0.0525
 59 H      0.9182     1.0000     0.0818     0.9935     0.9407     0.0528
 60 C      6.2205     6.0000    -0.2205     3.9623     3.6371     0.3252
 61 C      6.2582     6.0000    -0.2582     3.9547     3.6319     0.3227
 62 C      6.2344     6.0000    -0.2344     3.9951     3.6660     0.3291
 63 C      6.1652     6.0000    -0.1652     3.9869     3.6782     0.3087
 64 C      6.2402     6.0000    -0.2402     3.9917     3.6751     0.3166
 65 H      0.8820     1.0000     0.1180     0.9746     0.9215     0.0530
 66 H      0.8892     1.0000     0.1108     0.9744     0.9235     0.0510
 67 H      0.8788     1.0000     0.1212     0.9689     0.9170     0.0519
 68 H      0.8813     1.0000     0.1187     0.9720     0.9217     0.0504
 69 H      0.8824     1.0000     0.1176     0.9749     0.9232     0.0517
 70 H      0.8877     1.0000     0.1123     0.9729     0.9173     0.0557
 71 H      0.8905     1.0000     0.1095     0.9807     0.9328     0.0479
 72 H      0.9046     1.0000     0.0954     0.9895     0.9368     0.0527
 73 H      0.8908     1.0000     0.1092     0.9758     0.9259     0.0500
 74 H      0.8852     1.0000     0.1148     0.9785     0.9279     0.0506
 75 C      6.2352     6.0000    -0.2352     4.0180     3.7062     0.3118
 76 C      6.1407     6.0000    -0.1407     3.9549     3.6403     0.3147
 77 C      6.2643     6.0000    -0.2643     4.0020     3.6770     0.3250
 78 C      6.2352     6.0000    -0.2352     4.0094     3.6912     0.3182
 79 C      6.2075     6.0000    -0.2075     3.9877     3.6744     0.3133
 80 H      0.8845     1.0000     0.1155     0.9737     0.9248     0.0488
 81 H      0.8938     1.0000     0.1062     0.9796     0.9292     0.0504
 82 H      0.9113     1.0000     0.0887     0.9979     0.9435     0.0544
 83 H      0.9016     1.0000     0.0984     0.9867     0.9391     0.0476
 84 H      0.8759     1.0000     0.1241     0.9775     0.9265     0.0510
 85 H      0.8935     1.0000     0.1065     0.9734     0.9187     0.0547
 86 H      0.8912     1.0000     0.1088     0.9776     0.9254     0.0522
 87 H      0.8896     1.0000     0.1104     0.9769     0.9263     0.0506
 88 H      0.8794     1.0000     0.1206     0.9730     0.9239     0.0491
 89 H      0.8992     1.0000     0.1008     0.9760     0.9230     0.0530

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9115 B(  0-C ,  4-C ) :   0.9139 B(  0-C ,  5-H ) :   0.9338 
B(  0-C ,  6-H ) :   0.9392 B(  1-C ,  2-C ) :   0.9072 B(  1-C ,  7-H ) :   0.9343 
B(  1-C ,  8-H ) :   0.9439 B(  2-C ,  3-C ) :   0.9249 B(  2-C ,  9-H ) :   0.9385 
B(  2-C , 10-H ) :   0.9393 B(  3-C ,  4-C ) :   0.9044 B(  3-C , 11-H ) :   0.9432 
B(  3-C , 12-H ) :   0.9338 B(  4-C , 13-H ) :   0.9450 B(  4-C , 14-H ) :   0.9288 
B( 15-C , 16-C ) :   0.8993 B( 15-C , 19-C ) :   0.9410 B( 15-C , 20-H ) :   0.9327 
B( 15-C , 21-H ) :   0.9284 B( 16-C , 17-C ) :   0.9054 B( 16-C , 22-H ) :   0.9431 
B( 16-C , 23-H ) :   0.9366 B( 17-C , 18-C ) :   0.9214 B( 17-C , 24-H ) :   0.9410 
B( 17-C , 25-H ) :   0.9325 B( 18-C , 19-C ) :   0.9132 B( 18-C , 26-H ) :   0.9425 
B( 18-C , 27-H ) :   0.9357 B( 19-C , 28-H ) :   0.9447 B( 19-C , 29-H ) :   0.9340 
B( 30-C , 31-C ) :   0.9130 B( 30-C , 34-C ) :   0.9366 B( 30-C , 35-H ) :   0.9297 
B( 30-C , 36-H ) :   0.9414 B( 31-C , 32-C ) :   0.9017 B( 31-C , 37-H ) :   0.9324 
B( 31-C , 38-H ) :   0.9386 B( 32-C , 33-C ) :   0.9206 B( 32-C , 39-H ) :   0.9385 
B( 32-C , 40-H ) :   0.9336 B( 33-C , 34-C ) :   0.9123 B( 33-C , 41-H ) :   0.9381 
B( 33-C , 42-H ) :   0.9391 B( 34-C , 43-H ) :   0.9430 B( 34-C , 44-H ) :   0.9345 
B( 45-C , 46-C ) :   0.8997 B( 45-C , 49-C ) :   0.9185 B( 45-C , 50-H ) :   0.9331 
B( 45-C , 51-H ) :   0.9520 B( 46-C , 47-C ) :   0.9374 B( 46-C , 52-H ) :   0.9464 
B( 46-C , 53-H ) :   0.9289 B( 47-C , 48-C ) :   0.9221 B( 47-C , 54-H ) :   0.9502 
B( 47-C , 55-H ) :   0.9377 B( 48-C , 49-C ) :   0.9042 B( 48-C , 56-H ) :   0.9443 
B( 48-C , 57-H ) :   0.9366 B( 49-C , 58-H ) :   0.9256 B( 49-C , 59-H ) :   0.9438 
B( 60-C , 61-C ) :   0.8987 B( 60-C , 64-C ) :   0.9132 B( 60-C , 65-H ) :   0.9257 
B( 60-C , 66-H ) :   0.9429 B( 61-C , 62-C ) :   0.8981 B( 61-C , 67-H ) :   0.9440 
B( 61-C , 68-H ) :   0.9344 B( 62-C , 63-C ) :   0.9286 B( 62-C , 69-H ) :   0.9360 
B( 62-C , 70-H ) :   0.9183 B( 63-C , 64-C ) :   0.9186 B( 63-C , 71-H ) :   0.9412 
B( 63-C , 72-H ) :   0.9371 B( 64-C , 73-H ) :   0.9468 B( 64-C , 74-H ) :   0.9350 
B( 75-C , 76-C ) :   0.9218 B( 75-C , 79-C ) :   0.9319 B( 75-C , 80-H ) :   0.9369 
B( 75-C , 81-H ) :   0.9372 B( 76-C , 77-C ) :   0.9186 B( 76-C , 82-H ) :   0.9219 
B( 76-C , 83-H ) :   0.9493 B( 77-C , 78-C ) :   0.9242 B( 77-C , 84-H ) :   0.9319 
B( 77-C , 85-H ) :   0.9304 B( 78-C , 79-C ) :   0.9255 B( 78-C , 86-H ) :   0.9307 
B( 78-C , 87-H ) :   0.9396 B( 79-C , 88-H ) :   0.9372 B( 79-C , 89-H ) :   0.9380 



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

Total time                : 1803.373 sec
Integral trafo            :   19.419 sec (  1.1%)
FC preparation            :   40.404 sec (  2.2%)
I/O of integrals          :    0.585 sec (  0.0%)
K(i,j) Operators          :  100.691 sec (  5.6%)
T(i,j) pair energies      :    9.399 sec (  0.5%)
V-calculation             :    0.128 sec (  0.0%)
V**(-1/2)                 :    1.054 sec (  0.1%)
Gamma(ia|P)               :   92.434 sec (  5.1%)
Gamma-Trafo               :    6.774 sec (  0.4%)
D(virtual)                :    2.735 sec (  0.2%)
D(internal)               :  288.469 sec ( 16.0%)
W(virtual)                :    5.472 sec (  0.3%)
W(internal)               :  541.440 sec ( 30.0%)
L(virtual)                :   88.214 sec (  4.9%)
L(internal)               :    3.336 sec (  0.2%)
G(D)                      :   21.986 sec (  1.2%)
G(Z)                      :   23.010 sec (  1.3%)
Z-Vector Solution         :   65.257 sec (  3.6%)
3-Index Derivative        :  122.687 sec (  6.8%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   23.584 sec (  1.3%)
Separable Gradient (COSX) :  183.151 sec ( 10.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.256127627 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01599810   0.00333637  -0.00457970
  1:  -0.00788906   0.01588502   0.03664923
  2:   0.01849896  -0.03023149  -0.00894623
  3:  -0.00914341   0.03355399   0.01594126
  4:  -0.00226900   0.00789350  -0.00443195
  5:   0.00348078  -0.00508712  -0.00561843
  6:  -0.00178451  -0.01691965   0.00550359
  7:   0.00501858   0.00046749  -0.00760627
  8:   0.00420798   0.00417804  -0.02088417
  9:  -0.00671805   0.00851409   0.00427051
 10:   0.00144585   0.01763135   0.00592103
 11:   0.00040618  -0.01688759   0.00230817
 12:  -0.00072190  -0.00939471  -0.00174783
 13:  -0.00410184  -0.00932434  -0.00579021
 14:  -0.01394730  -0.00564545  -0.01131672
 15:   0.02488864  -0.01647748  -0.05458677
 16:  -0.01662794   0.03274536  -0.01920874
 17:   0.01019293   0.00167195  -0.02755682
 18:   0.00901405   0.04377258   0.00854964
 19:   0.02637567  -0.01265009   0.02232461
 20:  -0.00243075  -0.02049445   0.02840334
 21:   0.01550195   0.00058541   0.00583814
 22:  -0.00983563  -0.01045818  -0.00539902
 23:  -0.00948027  -0.00276799   0.00968945
 24:   0.00542874   0.00325043   0.01200907
 25:  -0.01284665  -0.00834282  -0.00108541
 26:  -0.01214753   0.00023705   0.01003210
 27:  -0.01264903  -0.01822734  -0.00353820
 28:  -0.01884637   0.01466837   0.01667860
 29:   0.00010029  -0.00707703  -0.00254890
 30:   0.03232703  -0.01751343  -0.02553892
 31:  -0.05885424   0.00763528  -0.01037956
 32:   0.01514899   0.00618427  -0.00691578
 33:   0.00057107   0.00493546   0.01014196
 34:   0.02279509  -0.02495532  -0.00815748
 35:  -0.00972147  -0.00315697   0.02646825
 36:   0.00573736  -0.00417070   0.01800911
 37:  -0.00002871   0.00275814  -0.00770750
 38:   0.00104380   0.00528133  -0.00381960
 39:  -0.00679517   0.02015849   0.00190378
 40:  -0.00387379   0.01274482  -0.00031903
 41:   0.00610687   0.00992075  -0.01307787
 42:   0.00023128   0.00587879  -0.00580786
 43:  -0.00508299  -0.02322154   0.01553473
 44:   0.00032096  -0.00165670   0.00963845
 45:  -0.02990884  -0.00575821   0.02082659
 46:  -0.04180278   0.00130425  -0.00375685
 47:   0.03337087   0.01893150   0.03320356
 48:  -0.00454942   0.02934137  -0.04722848
 49:   0.02776628  -0.00762811  -0.01573513
 50:   0.01449699   0.01596995  -0.00231238
 51:  -0.01225177   0.00230884  -0.00520818
 52:   0.02300099  -0.00155412   0.01101180
 53:  -0.00563195  -0.00078505  -0.01510199
 54:   0.00855630   0.02449716   0.00163043
 55:   0.00415653  -0.02271666   0.01259375
 56:  -0.00723297  -0.00543696  -0.00657543
 57:  -0.00193673  -0.02367959   0.00053320
 58:  -0.00043618  -0.01088124   0.03108774
 59:  -0.00725328  -0.01370959  -0.01453724
 60:   0.00284919  -0.02016518  -0.00079349
 61:   0.00647030   0.01381864  -0.00663913
 62:  -0.01021950   0.00242753   0.02655577
 63:  -0.01392733  -0.00911889   0.02199571
 64:  -0.03977693   0.00156609  -0.00012851
 65:   0.01400267   0.02235079  -0.00458312
 66:  -0.00107163  -0.01221906  -0.00312482
 67:   0.01699340  -0.00249092  -0.00206388
 68:  -0.00252037  -0.01382807   0.02162168
 69:   0.00193678  -0.01495326   0.00934414
 70:  -0.00912420   0.00629005  -0.03961992
 71:   0.02315942   0.00638855  -0.01655846
 72:   0.00496175   0.00971779   0.00672192
 73:   0.00708001   0.00423180  -0.01880173
 74:   0.00071014   0.00448038   0.00536573
 75:   0.05304582  -0.01715833  -0.00922331
 76:   0.00071106  -0.01705504   0.03930131
 77:  -0.01359889   0.01977725  -0.01914075
 78:  -0.00511800  -0.01078573   0.01037360
 79:  -0.04149744   0.03236491   0.02156338
 80:  -0.00810452   0.02009986  -0.00063467
 81:   0.00380375  -0.01719084  -0.00936043
 82:  -0.02170924   0.01339665  -0.00360291
 83:   0.01209366   0.01266161  -0.05202544
 84:   0.00421319  -0.00510459  -0.00153962
 85:   0.00553014  -0.02811356   0.01502589
 86:   0.00017921   0.00380794  -0.01014432
 87:  -0.00439729  -0.00160718   0.00408573
 88:   0.01379588  -0.00662116   0.00333165
 89:   0.00048190   0.00374047   0.01325023

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.267274
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.256127627226
-------------------------   --------------------


                            ***************************************
                            *     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  = (43.080049, 45.272591 32.407272)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.19510       0.74543       0.05640
Nuclear contribution   :      0.21690      -0.81941      -0.04820
                        -----------------------------------------
Total Dipole Moment    :      0.02181      -0.07398       0.00820
                        -----------------------------------------
Magnitude (a.u.)       :      0.07756
Magnitude (Debye)      :      0.19713



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004252     0.001788     0.001429 
Rotational constants in MHz :   127.484458    53.595208    42.828218 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.045983     0.054179    -0.031068 
x,y,z [Debye]:    -0.116879     0.137712    -0.078968 

 

                         *** 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  = (43.080049, 45.272591 32.407272)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.19478       0.74562       0.05552
Nuclear contribution   :      0.21690      -0.81941      -0.04820
                        -----------------------------------------
Total Dipole Moment    :      0.02212      -0.07378       0.00732
                        -----------------------------------------
Magnitude (a.u.)       :      0.07737
Magnitude (Debye)      :      0.19667



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004252     0.001788     0.001429 
Rotational constants in MHz :   127.484458    53.595208    42.828218 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.046368     0.054076    -0.030209 
x,y,z [Debye]:    -0.117858     0.137449    -0.076786 

 

                           *** 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  = (43.080049, 45.272591 32.407272)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.19114       0.72963       0.04118
Nuclear contribution   :      0.21690      -0.81941      -0.04820
                        -----------------------------------------
Total Dipole Moment    :      0.02577      -0.08977      -0.00702
                        -----------------------------------------
Magnitude (a.u.)       :      0.09366
Magnitude (Debye)      :      0.23807



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004252     0.001788     0.001429 
Rotational constants in MHz :   127.484458    53.595208    42.828218 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.067064     0.059781    -0.026479 
x,y,z [Debye]:    -0.170463     0.151950    -0.067304 

 

Timings for individual modules:

Sum of individual times         ...     2049.810 sec (=  34.164 min)
GTO integral calculation        ...        5.547 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      237.279 sec (=   3.955 min)  11.6 %
MP2 module                      ...     1806.983 sec (=  30.116 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 16 seconds 148 msec
