
                                 *****************
                                 * 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  23.8  14.21  19.89  #1
| 14>   C  25.12  14.97  19.74  #2
| 15>   C  24.81  16.33  19.15  #3
| 16>   C  23.26  16.4  19.21  #4
| 17>   C  22.64  15.15  19.87  #5
| 18>   H  23.79  13.68  20.82  #6
| 19>   H  23.68  13.4  19.09  #7
| 20>   H  25.83  14.4  19.07  #8
| 21>   H  25.53  15.17  20.73  #9
| 22>   H  25.11  16.36  18.06  #10
| 23>   H  25.17  17.21  19.72  #11
| 24>   H  22.8  16.54  18.2  #12
| 25>   H  22.93  17.29  19.76  #13
| 26>   H  21.76  14.81  19.31  #14
| 27>   H  22.33  15.42  20.92  #15
| 28>   C  20.97  17.03  24.16  #16
| 29>   C  21.79  16.12  25.15  #17
| 30>   C  23.17  15.87  24.45  #18
| 31>   C  23.26  16.94  23.29  #19
| 32>   C  21.96  17.68  23.17  #20
| 33>   H  20.59  17.86  24.74  #21
| 34>   H  20.08  16.52  23.69  #22
| 35>   H  21.33  15.18  25.32  #23
| 36>   H  21.89  16.7  26.1  #24
| 37>   H  23.44  14.89  24.15  #25
| 38>   H  23.93  16.04  25.16  #26
| 39>   H  23.54  16.49  22.33  #27
| 40>   H  24.04  17.69  23.5  #28
| 41>   H  21.52  17.66  22.11  #29
| 42>   H  22.04  18.75  23.52  #30
| 43>   C  28.6  15.9  23.6  #31
| 44>   C  27.72  15.33  22.49  #32
| 45>   C  26.84  14.2  23.07  #33
| 46>   C  26.85  14.3  24.62  #34
| 47>   C  27.78  15.53  24.9  #35
| 48>   H  28.72  16.96  23.46  #36
| 49>   H  29.5  15.27  23.68  #37
| 50>   H  28.31  14.93  21.7  #38
| 51>   H  27.02  16.06  22  #39
| 52>   H  27.07  13.19  22.83  #40
| 53>   H  25.76  14.43  22.82  #41
| 54>   H  27.1  13.34  25.2  #42
| 55>   H  25.86  14.54  25.01  #43
| 56>   H  28.39  15.41  25.81  #44
| 57>   H  27.08  16.33  25.07  #45
| 58>   C  29.71  10.58  20.41  #46
| 59>   C  28.23  10.74  20.01  #47
| 60>   C  27.88  12.2  19.58  #48
| 61>   C  29.31  12.85  19.43  #49
| 62>   C  30.42  11.91  19.92  #50
| 63>   H  30.04  9.71  19.86  #51
| 64>   H  29.79  10.42  21.48  #52
| 65>   H  27.53  10.57  20.85  #53
| 66>   H  28.03  10.08  19.14  #54
| 67>   H  27.28  12.63  20.43  #55
| 68>   H  27.42  12.19  18.6  #56
| 69>   H  29.4  13.8  20  #57
| 70>   H  29.48  13.33  18.45  #58
| 71>   H  31.04  12.31  20.78  #59
| 72>   H  31.01  11.73  19.02  #60
| 73>   C  28.99  12.98  15.48  #61
| 74>   C  30.26  13.83  15.69  #62
| 75>   C  29.86  15.15  16.46  #63
| 76>   C  28.41  14.9  16.79  #64
| 77>   C  27.85  13.77  15.98  #65
| 78>   H  28.94  12.02  15.97  #66
| 79>   H  28.88  12.83  14.37  #67
| 80>   H  30.69  13.97  14.71  #68
| 81>   H  31.07  13.29  16.3  #69
| 82>   H  29.94  16.1  15.86  #70
| 83>   H  30.42  15.35  17.47  #71
| 84>   H  27.77  15.72  16.59  #72
| 85>   H  28.16  14.68  17.81  #73
| 86>   H  27.23  14.21  15.2  #74
| 87>   H  27.17  13.12  16.51  #75
| 88>   C  27.7  18.58  19.22  #76
| 89>   C  28.42  19.92  19.03  #77
| 90>   C  29.76  19.75  19.86  #78
| 91>   C  29.97  18.26  20.16  #79
| 92>   C  28.55  17.65  19.98  #80
| 93>   H  27.55  18.07  18.27  #81
| 94>   H  26.73  18.65  19.62  #82
| 95>   H  27.84  20.82  19.34  #83
| 96>   H  28.68  20.06  17.99  #84
| 97>   H  29.73  20.35  20.76  #85
| 98>   H  30.65  20.12  19.31  #86
| 99>   H  30.2  18.16  21.22  #87
|100>   H  30.78  17.79  19.61  #88
|101>   H  28.16  17.35  20.92  #89
|102>   H  28.77  16.82  19.3  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.800000   14.210000   19.890000
  C     25.120000   14.970000   19.740000
  C     24.810000   16.330000   19.150000
  C     23.260000   16.400000   19.210000
  C     22.640000   15.150000   19.870000
  H     23.790000   13.680000   20.820000
  H     23.680000   13.400000   19.090000
  H     25.830000   14.400000   19.070000
  H     25.530000   15.170000   20.730000
  H     25.110000   16.360000   18.060000
  H     25.170000   17.210000   19.720000
  H     22.800000   16.540000   18.200000
  H     22.930000   17.290000   19.760000
  H     21.760000   14.810000   19.310000
  H     22.330000   15.420000   20.920000
  C     20.970000   17.030000   24.160000
  C     21.790000   16.120000   25.150000
  C     23.170000   15.870000   24.450000
  C     23.260000   16.940000   23.290000
  C     21.960000   17.680000   23.170000
  H     20.590000   17.860000   24.740000
  H     20.080000   16.520000   23.690000
  H     21.330000   15.180000   25.320000
  H     21.890000   16.700000   26.100000
  H     23.440000   14.890000   24.150000
  H     23.930000   16.040000   25.160000
  H     23.540000   16.490000   22.330000
  H     24.040000   17.690000   23.500000
  H     21.520000   17.660000   22.110000
  H     22.040000   18.750000   23.520000
  C     28.600000   15.900000   23.600000
  C     27.720000   15.330000   22.490000
  C     26.840000   14.200000   23.070000
  C     26.850000   14.300000   24.620000
  C     27.780000   15.530000   24.900000
  H     28.720000   16.960000   23.460000
  H     29.500000   15.270000   23.680000
  H     28.310000   14.930000   21.700000
  H     27.020000   16.060000   22.000000
  H     27.070000   13.190000   22.830000
  H     25.760000   14.430000   22.820000
  H     27.100000   13.340000   25.200000
  H     25.860000   14.540000   25.010000
  H     28.390000   15.410000   25.810000
  H     27.080000   16.330000   25.070000
  C     29.710000   10.580000   20.410000
  C     28.230000   10.740000   20.010000
  C     27.880000   12.200000   19.580000
  C     29.310000   12.850000   19.430000
  C     30.420000   11.910000   19.920000
  H     30.040000    9.710000   19.860000
  H     29.790000   10.420000   21.480000
  H     27.530000   10.570000   20.850000
  H     28.030000   10.080000   19.140000
  H     27.280000   12.630000   20.430000
  H     27.420000   12.190000   18.600000
  H     29.400000   13.800000   20.000000
  H     29.480000   13.330000   18.450000
  H     31.040000   12.310000   20.780000
  H     31.010000   11.730000   19.020000
  C     28.990000   12.980000   15.480000
  C     30.260000   13.830000   15.690000
  C     29.860000   15.150000   16.460000
  C     28.410000   14.900000   16.790000
  C     27.850000   13.770000   15.980000
  H     28.940000   12.020000   15.970000
  H     28.880000   12.830000   14.370000
  H     30.690000   13.970000   14.710000
  H     31.070000   13.290000   16.300000
  H     29.940000   16.100000   15.860000
  H     30.420000   15.350000   17.470000
  H     27.770000   15.720000   16.590000
  H     28.160000   14.680000   17.810000
  H     27.230000   14.210000   15.200000
  H     27.170000   13.120000   16.510000
  C     27.700000   18.580000   19.220000
  C     28.420000   19.920000   19.030000
  C     29.760000   19.750000   19.860000
  C     29.970000   18.260000   20.160000
  C     28.550000   17.650000   19.980000
  H     27.550000   18.070000   18.270000
  H     26.730000   18.650000   19.620000
  H     27.840000   20.820000   19.340000
  H     28.680000   20.060000   17.990000
  H     29.730000   20.350000   20.760000
  H     30.650000   20.120000   19.310000
  H     30.200000   18.160000   21.220000
  H     30.780000   17.790000   19.610000
  H     28.160000   17.350000   20.920000
  H     28.770000   16.820000   19.300000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   44.975482   26.853008   37.586653
   1 C     6.0000    0    12.011   47.469920   28.289200   37.303194
   2 C     6.0000    0    12.011   46.884105   30.859228   36.188255
   3 C     6.0000    0    12.011   43.955030   30.991509   36.301639
   4 C     6.0000    0    12.011   42.783400   28.629351   37.548858
   5 H     1.0000    0     1.008   44.956585   25.851454   39.344098
   6 H     1.0000    0     1.008   44.748715   25.322330   36.074872
   7 H     1.0000    0     1.008   48.811626   27.212056   36.037077
   8 H     1.0000    0     1.008   48.244708   28.667145   39.174023
   9 H     1.0000    0     1.008   47.451023   30.915920   34.128454
  10 H     1.0000    0     1.008   47.564407   32.522187   37.265399
  11 H     1.0000    0     1.008   43.085756   31.256070   34.393016
  12 H     1.0000    0     1.008   43.331420   32.673365   37.340988
  13 H     1.0000    0     1.008   41.120441   27.986844   36.490612
  14 H     1.0000    0     1.008   42.197585   29.139577   39.533071
  15 C     6.0000    0    12.011   39.627557   32.182036   45.655783
  16 C     6.0000    0    12.011   41.177132   30.462385   47.526612
  17 C     6.0000    0    12.011   43.784955   29.989954   46.203804
  18 C     6.0000    0    12.011   43.955030   32.011961   44.011722
  19 C     6.0000    0    12.011   41.498386   33.410358   43.784955
  20 H     1.0000    0     1.008   38.909461   33.750509   46.751825
  21 H     1.0000    0     1.008   37.945701   31.218276   44.767612
  22 H     1.0000    0     1.008   40.307858   28.686043   47.847866
  23 H     1.0000    0     1.008   41.366105   31.558426   49.321852
  24 H     1.0000    0     1.008   44.295181   28.138022   45.636886
  25 H     1.0000    0     1.008   45.221146   30.311207   47.545510
  26 H     1.0000    0     1.008   44.484153   31.161584   42.197585
  27 H     1.0000    0     1.008   45.429016   33.429255   44.408564
  28 H     1.0000    0     1.008   40.666906   33.372564   41.781845
  29 H     1.0000    0     1.008   41.649564   35.432365   44.446359
  30 C     6.0000    0    12.011   54.046167   30.046646   44.597537
  31 C     6.0000    0    12.011   52.383208   28.969502   42.499941
  32 C     6.0000    0    12.011   50.720249   26.834111   43.595982
  33 C     6.0000    0    12.011   50.739147   27.023084   46.525057
  34 C     6.0000    0    12.011   52.496592   29.347447   47.054181
  35 H     1.0000    0     1.008   54.272935   32.049755   44.332975
  36 H     1.0000    0     1.008   55.746921   28.856118   44.748715
  37 H     1.0000    0     1.008   53.498147   28.213611   41.007057
  38 H     1.0000    0     1.008   51.060400   30.349002   41.573975
  39 H     1.0000    0     1.008   51.154886   24.925488   43.142448
  40 H     1.0000    0     1.008   48.679345   27.268748   43.123550
  41 H     1.0000    0     1.008   51.211578   25.208947   47.621099
  42 H     1.0000    0     1.008   48.868318   27.476618   47.262051
  43 H     1.0000    0     1.008   53.649325   29.120680   48.773832
  44 H     1.0000    0     1.008   51.173784   30.859228   47.375434
  45 C     6.0000    0    12.011   56.143763   19.993302   38.569310
  46 C     6.0000    0    12.011   53.346969   20.295659   37.813420
  47 C     6.0000    0    12.011   52.685565   23.054659   37.000838
  48 C     6.0000    0    12.011   55.387873   24.282981   36.717379
  49 C     6.0000    0    12.011   57.485469   22.506638   37.643345
  50 H     1.0000    0     1.008   56.767373   18.349241   37.529961
  51 H     1.0000    0     1.008   56.294942   19.690946   40.591317
  52 H     1.0000    0     1.008   52.024160   19.974405   39.400790
  53 H     1.0000    0     1.008   52.969024   19.048439   36.169358
  54 H     1.0000    0     1.008   51.551729   23.867241   38.607105
  55 H     1.0000    0     1.008   51.816291   23.035762   35.148906
  56 H     1.0000    0     1.008   55.557948   26.078221   37.794523
  57 H     1.0000    0     1.008   55.709126   25.190049   34.865447
  58 H     1.0000    0     1.008   58.657099   23.262529   39.268509
  59 H     1.0000    0     1.008   58.600407   22.166488   35.942591
  60 C     6.0000    0    12.011   54.783161   24.528645   29.252961
  61 C     6.0000    0    12.011   57.183113   26.134912   29.649803
  62 C     6.0000    0    12.011   56.427222   28.629351   31.104892
  63 C     6.0000    0    12.011   53.687119   28.156919   31.728502
  64 C     6.0000    0    12.011   52.628873   26.021529   30.197824
  65 H     1.0000    0     1.008   54.688674   22.714508   30.178926
  66 H     1.0000    0     1.008   54.575291   24.245186   27.155365
  67 H     1.0000    0     1.008   57.995695   26.399474   27.797871
  68 H     1.0000    0     1.008   58.713791   25.114460   30.802536
  69 H     1.0000    0     1.008   56.578400   30.424591   29.971056
  70 H     1.0000    0     1.008   57.485469   29.007296   33.013516
  71 H     1.0000    0     1.008   52.477695   29.706495   31.350557
  72 H     1.0000    0     1.008   53.214688   27.741180   33.656022
  73 H     1.0000    0     1.008   51.457243   26.853008   28.723837
  74 H     1.0000    0     1.008   51.343859   24.793207   31.199378
  75 C     6.0000    0    12.011   52.345414   35.111112   36.320536
  76 C     6.0000    0    12.011   53.706017   37.643345   35.961488
  77 C     6.0000    0    12.011   56.238250   37.322091   37.529961
  78 C     6.0000    0    12.011   56.635092   34.506399   38.096879
  79 C     6.0000    0    12.011   53.951681   33.353666   37.756728
  80 H     1.0000    0     1.008   52.061955   34.147351   34.525296
  81 H     1.0000    0     1.008   50.512380   35.243392   37.076427
  82 H     1.0000    0     1.008   52.609976   39.344098   36.547303
  83 H     1.0000    0     1.008   54.197346   37.907906   33.996173
  84 H     1.0000    0     1.008   56.181558   38.455927   39.230715
  85 H     1.0000    0     1.008   57.920106   38.021290   36.490612
  86 H     1.0000    0     1.008   57.069729   34.317427   40.099989
  87 H     1.0000    0     1.008   58.165770   33.618228   37.057529
  88 H     1.0000    0     1.008   53.214688   32.786748   39.533071
  89 H     1.0000    0     1.008   54.367421   31.785194   36.471714

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.530522786501     0.00000000     0.00000000
 C      2   1   0     1.514529629951   107.91144397     0.00000000
 C      3   2   1     1.552739514536   103.28244921     9.64466545
 C      1   2   3     1.493184516394   110.86049553   340.67077422
 H      1   2   3     1.070467187727   109.81934571   220.87744391
 H      1   2   3     1.144770719402   111.91723478   104.89300457
 H      2   1   3     1.130442391279   110.44989125   239.09650936
 H      2   1   3     1.090045870594   109.05600360   114.04413445
 H      3   2   1     1.130928821810   110.18091557   255.05595026
 H      3   2   1     1.108557621416   116.49081587   124.85328447
 H      4   3   2     1.118615215344   112.41113186   239.20066323
 H      4   3   2     1.097041475971   110.86851657   124.33408392
 H      5   1   2     1.097087052152   115.77765250   139.59927588
 H      5   1   2     1.127608087945   110.59980874   264.47759606
 C     15   5   1     3.865139066062   167.69886618   154.89404055
 C     16  15   5     1.574992063472    95.91460886   196.53411294
 C     17  16  15     1.567450158697   105.65330418    35.64076757
 C     18  17  16     1.580696049214   105.65781088    15.00410284
 C     19  18  17     1.500666518584   110.06928364   353.29514963
 H     16  15   5     1.081526698700   153.23245885   344.86042651
 H     16  15   5     1.128317331250    74.93520165    82.93206027
 H     17  16  15     1.060235822824   112.77774646   277.65282818
 H     17  16  15     1.117541945522   106.32350473   155.45588767
 H     18  17  16     1.059858481119   119.87909976   244.87200302
 H     18  17  16     1.053850084215   107.95798954   132.81590193
 H     19  18  17     1.096585609973   112.28437515   229.48073605
 H     19  18  17     1.102270384252   111.16550266   111.69621177
 H     20  19  18     1.147867588183   113.41037904   233.91193478
 H     20  19  18     1.128627485045   112.41403612   109.32638804
 C      9   2   1     4.265524586730   155.95045544   152.48199429
 C     31   9   2     1.526892268629    14.57507661   306.99435207
 C     32  31   9     1.545218431161   109.16857795   261.45998588
 C     33  32  31     1.553254647506   108.89394604    15.89066898
 C     34  33  32     1.567226850204   103.45215975   359.67791392
 H     31   9   2     1.075918212505    99.28409328    83.89268327
 H     31   9   2     1.101498978665   122.61883555   310.71661454
 H     32  31  36     1.064048871058   111.13090507    95.89968996
 H     32  31  36     1.123832727767   115.68715616   335.75663505
 H     33  32  31     1.063296760082   119.12548344   253.51065267
 H     33  32  31     1.132166065558   108.16854699   126.36123254
 H     34  33  32     1.149130105776   116.82634374   231.08604972
 H     34  33  32     1.090779537762   111.41469102   114.97915027
 H     35  34  33     1.102088925632   112.98630914   215.41496007
 H     35  34  33     1.076522178127   103.03739430    99.03321500
 C     40  33  32     4.431489591548   144.24943203   355.14801898
 C     46  40  33     1.541427909440    60.56606643   252.72469730
 C     47  46  40     1.561729810178   112.56103061    64.58171841
 C     48  47  46     1.577941697275   102.01519764    12.28093024
 C     49  48  47     1.534861557275   111.88604521   352.63626850
 H     46  40  33     1.080879271704   159.03802496   206.16933938
 H     46  40  33     1.084850220076    65.93197927   119.71068572
 H     47  46  40     1.106571281030   113.23118991   309.31611004
 H     47  46  40     1.110180165559   108.33796438   183.23617657
 H     48  47  46     1.125788612485   105.58278522   253.51785863
 H     48  47  46     1.082635672791   109.62243754   126.14449125
 H     49  48  47     1.111530476415   112.12922692   231.72411717
 H     49  48  47     1.104400289750   113.75868192   126.48282062
 H     50  49  48     1.133137237937   114.94834428   240.68820536
 H     50  49  48     1.091100362020   103.22402158   117.36534928
 C     58  49  48     3.030429012533   142.61544423   319.26354440
 C     61  58  49     1.542562802611    70.71988812   207.62413117
 C     62  61  58     1.579651860379   108.56249132   298.58879195
 C     63  62  61     1.507945622362   102.21767446     6.47315510
 C     61  58  49     1.474347313220    74.38146798    92.63236404
 H     61  58  49     1.078981000760    70.43815031   338.08258746
 H     61  58  49     1.125477676367   176.17934320   256.60267730
 H     62  61  58     1.079305332147   106.01404868   173.56759801
 H     62  61  58     1.148825487182   113.18879944    58.75212641
 H     63  62  61     1.126454615153   115.28421618   248.46003352
 H     63  62  61     1.172049487010   116.20975261   123.07210060
 H     64  63  62     1.059245014149   114.28798654   225.82366636
 H     64  63  62     1.072986486401   117.77934378   106.97193213
 H     65  61  58     1.089219904335   114.43919842   168.31054696
 H     65  61  58     1.079722186491   109.32131648   284.05008709
 C     11   3   2     2.920239716188   124.45274801    94.53055067
 C     76  11   3     1.533003587732   146.95048805   133.31248388
 C     77  76  11     1.585370619130   103.78964258   137.82865063
 C     78  77  76     1.534340249097   108.79475891    15.58578874
 C     76  11   3     1.471393896956    96.63403516   277.99431212
 H     76  11   3     1.088622983406    79.06222466    20.56846925
 H     76  11   3     1.051570254429    33.58534930   157.08790205
 H     77  76  11     1.114674840480   115.27147063    14.50010680
 H     77  76  11     1.081110540139   110.20446814   253.62081887
 H     78  77  76     1.082081327812   110.64338170   251.75470864
 H     78  77  76     1.109729696818   112.49761937   135.35018182
 H     79  78  77     1.089265807781   107.95813886   228.35345381
 H     79  78  77     1.086047881081   115.04412565   108.72115764
 H     80  76  11     1.060990103630   115.08653328   316.42950603
 H     80  76  11     1.095308175812   105.92141052    83.57548371

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.892268908214     0.00000000     0.00000000
 C      2   1   0     2.862046222317   107.91144397     0.00000000
 C      3   2   1     2.934252439790   103.28244921     9.64466545
 C      1   2   3     2.821709803397   110.86049553   340.67077422
 H      1   2   3     2.022889820153   109.81934571   220.87744391
 H      1   2   3     2.163303145802   111.91723478   104.89300457
 H      2   1   3     2.136226529692   110.44989125   239.09650936
 H      2   1   3     2.059888168835   109.05600360   114.04413445
 H      3   2   1     2.137145750179   110.18091557   255.05595026
 H      3   2   1     2.094870308148   116.49081587   124.85328447
 H      4   3   2     2.113876406238   112.41113186   239.20066323
 H      4   3   2     2.073107947137   110.86851657   124.33408392
 H      5   1   2     2.073194073639   115.77765250   139.59927588
 H      5   1   2     2.130870472611   110.59980874   264.47759606
 C     15   5   1     7.304054304378   167.69886618   154.89404055
 C     16  15   5     2.976303663062    95.91460886   196.53411294
 C     17  16  15     2.962051528509   105.65330418    35.64076757
 C     18  17  16     2.987082633985   105.65781088    15.00410284
 C     19  18  17     2.835848738469   110.06928364   353.29514963
 H     16  15   5     2.043789267066   153.23245885   344.86042651
 H     16  15   5     2.132210748220    74.93520165    82.93206027
 H     17  16  15     2.003555342511   112.77774646   277.65282818
 H     17  16  15     2.111848220205   106.32350473   155.45588767
 H     18  17  16     2.002842270029   119.87909976   244.87200302
 H     18  17  16     1.991488045376   107.95798954   132.81590193
 H     19  18  17     2.072246485248   112.28437515   229.48073605
 H     19  18  17     2.082989151769   111.16550266   111.69621177
 H     20  19  18     2.169155379670   113.41037904   233.91193478
 H     20  19  18     2.132796853952   112.41403612   109.32638804
 C      9   2   1     8.060673286428   155.95045544   152.48199429
 C     31   9   2     2.885408223711    14.57507661   306.99435207
 C     32  31   9     2.920039651982   109.16857795   261.45998588
 C     33  32  31     2.935225900027   108.89394604    15.89066898
 C     34  33  32     2.961629536613   103.45215975   359.67791392
 H     31   9   2     2.033190764133    99.28409328    83.89268327
 H     31   9   2     2.081531406471   122.61883555   310.71661454
 H     32  31  36     2.010760959408   111.13090507    95.89968996
 H     32  31  36     2.123736075817   115.68715616   335.75663505
 H     33  32  31     2.009339675640   119.12548344   253.51065267
 H     33  32  31     2.139483802023   108.16854699   126.36123254
 H     34  33  32     2.171541192160   116.82634374   231.08604972
 H     34  33  32     2.061274598855   111.41469102   114.97915027
 H     35  34  33     2.082646244671   112.98630914   215.41496007
 H     35  34  33     2.034332093753   103.03739430    99.03321500
 C     40  33  32     8.374301693349   144.24943203   355.14801898
 C     46  40  33     2.912876604024    60.56606643   252.72469730
 C     47  46  40     2.951241636418   112.56103061    64.58171841
 C     48  47  46     2.981877663145   102.01519764    12.28093024
 C     49  48  47     2.900467996733   111.88604521   352.63626850
 H     46  40  33     2.042565807353   159.03802496   206.16933938
 H     46  40  33     2.050069812269    65.93197927   119.71068572
 H     47  46  40     2.091116668809   113.23118991   309.31611004
 H     47  46  40     2.097936472217   108.33796438   183.23617657
 H     48  47  46     2.127432162283   105.58278522   253.51785863
 H     48  47  46     2.045884924389   109.62243754   126.14449125
 H     49  48  47     2.100488189932   112.12922692   231.72411717
 H     49  48  47     2.087014089851   113.75868192   126.48282062
 H     50  49  48     2.141319051849   114.94834428   240.68820536
 H     50  49  48     2.061880868840   103.22402158   117.36534928
 C     58  49  48     5.726680901976   142.61544423   319.26354440
 C     61  58  49     2.915021241309    70.71988812   207.62413117
 C     62  61  58     2.985109403056   108.56249132   298.58879195
 C     63  62  61     2.849604251109   102.21767446     6.47315510
 C     61  58  49     2.786112648269    74.38146798    92.63236404
 H     61  58  49     2.038978595140    70.43815031   338.08258746
 H     61  58  49     2.126844578175   176.17934320   256.60267730
 H     62  61  58     2.039591492638   106.01404868   173.56759801
 H     62  61  58     2.170965546443   113.18879944    58.75212641
 H     63  62  61     2.128690724931   115.28421618   248.46003352
 H     63  62  61     2.214852545851   116.20975261   123.07210060
 H     64  63  62     2.001682985464   114.28798654   225.82366636
 H     64  63  62     2.027650604697   117.77934378   106.97193213
 H     65  61  58     2.058327318809   114.43919842   168.31054696
 H     65  61  58     2.040379233186   109.32131648   284.05008709
 C     11   3   2     5.518453308995   124.45274801    94.53055067
 C     76  11   3     2.896956943133   146.95048805   133.31248388
 C     77  76  11     2.995916290920   103.78964258   137.82865063
 C     78  77  76     2.899482867046   108.79475891    15.58578874
 C     76  11   3     2.780531500370    96.63403516   277.99431212
 H     76  11   3     2.057199301730    79.06222466    20.56846925
 H     76  11   3     1.987179791449    33.58534930   157.08790205
 H     77  76  11     2.106430176880   115.27147063    14.50010680
 H     77  76  11     2.043002841359   110.20446814   253.62081887
 H     78  77  76     2.044837364195   110.64338170   251.75470864
 H     78  77  76     2.097085209666   112.49761937   135.35018182
 H     79  78  77     2.058414063750   107.95813886   228.35345381
 H     79  78  77     2.052333063568   115.04412565   108.72115764
 H     80  76  11     2.004980726661   115.08653328   316.42950603
 H     80  76  11     2.069832484529   105.92141052    83.57548371

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     92494
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    167774
          la=0 lb=0:  32252 shell pairs
          la=1 lb=0:  29047 shell pairs
          la=1 lb=1:   6626 shell pairs
          la=2 lb=0:  10791 shell pairs
          la=2 lb=1:   4843 shell pairs
          la=2 lb=2:    927 shell pairs
          la=3 lb=0:   4887 shell pairs
          la=3 lb=1:   2176 shell pairs
          la=3 lb=2:    780 shell pairs
          la=3 lb=3:    165 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3121.897127755467 Eh

SHARK setup successfully completed in   3.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 128.6 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2130
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3121.8971277555 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.892e-05
Time for diagonalization                   ...    0.264 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.263 sec
Total time needed                          ...    0.539 sec

Time for model grid setup =    1.025 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 (   1.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.3 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                  ...    46541
Total number of batches                      ...      784
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
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                  ...    94592
Total number of batches                      ...     1522
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1051
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                  ...   203466
Total number of batches                      ...     3223
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2261
UseSFitting                                  ... on

Time for X-Grid setup             =    4.683 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4214170102   0.000000000000 0.03813907  0.00043646  0.2264268 0.7000
  1  -1170.0526608921  -0.631243881831 0.03058059  0.00035058  0.1633664 0.7000
                               ***Turning on DIIS***
  2  -1170.4251415814  -0.372480689380 0.02236432  0.00023555  0.1210025 0.7000
  3  -1174.7972744167  -4.372132835252 0.05571574  0.00052312  0.0890897 0.0000
  4  -1170.9733727670   3.823901649643 0.00573185  0.00009780  0.0082850 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  -1171.21314164  -0.2397688680  0.000975  0.000975  0.002703  0.000044
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18831134   0.0248302998  0.000407  0.000505  0.006810  0.000048
  7  -1171.18844186  -0.0001305297  0.000143  0.000292  0.001100  0.000016
  8  -1171.18846206  -0.0000201993  0.000045  0.000045  0.000789  0.000005
  9  -1171.18846338  -0.0000013124  0.000009  0.000011  0.000048  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.426843884 Eh
New exchange energy                            =   -177.426650271 Eh
Exchange energy change after final integration =      0.000193613 Eh
Total energy after final integration           =  -1171.188269719 Eh
Final COS-X integration done in                =    47.573 sec

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

Total Energy       :        -1171.18826972 Eh          -31869.65304 eV

Components:
Nuclear Repulsion  :         3121.89712776 Eh           84951.13968 eV
Electronic Energy  :        -4293.08539747 Eh         -116820.79272 eV
One Electron Energy:        -7796.62339232 Eh         -212156.90835 eV
Two Electron Energy:         3503.53799484 Eh           95336.11563 eV
Max COSX asymmetry :            0.00000571 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.38138003 Eh          -63712.22642 eV
Kinetic Energy     :         1170.19311031 Eh           31842.57338 eV
Virial Ratio       :            2.00085042


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

  Last Energy change         ...    4.5159e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.7764e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0038e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3739e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.8552e-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     -11.230889      -305.6080 
   1   2.0000     -11.223090      -305.3958 
   2   2.0000     -11.219748      -305.3049 
   3   2.0000     -11.219428      -305.2961 
   4   2.0000     -11.217942      -305.2557 
   5   2.0000     -11.217532      -305.2446 
   6   2.0000     -11.217003      -305.2302 
   7   2.0000     -11.216502      -305.2165 
   8   2.0000     -11.213937      -305.1467 
   9   2.0000     -11.213865      -305.1448 
  10   2.0000     -11.213252      -305.1281 
  11   2.0000     -11.212817      -305.1163 
  12   2.0000     -11.212619      -305.1109 
  13   2.0000     -11.211978      -305.0934 
  14   2.0000     -11.211910      -305.0916 
  15   2.0000     -11.210993      -305.0666 
  16   2.0000     -11.210841      -305.0625 
  17   2.0000     -11.210381      -305.0500 
  18   2.0000     -11.210087      -305.0420 
  19   2.0000     -11.209469      -305.0252 
  20   2.0000     -11.209389      -305.0230 
  21   2.0000     -11.208628      -305.0023 
  22   2.0000     -11.208476      -304.9981 
  23   2.0000     -11.206873      -304.9545 
  24   2.0000     -11.206654      -304.9485 
  25   2.0000     -11.204120      -304.8796 
  26   2.0000     -11.196834      -304.6813 
  27   2.0000     -11.194012      -304.6045 
  28   2.0000     -11.193709      -304.5963 
  29   2.0000     -11.192987      -304.5767 
  30   2.0000      -1.121734       -30.5239 
  31   2.0000      -1.112837       -30.2818 
  32   2.0000      -1.108618       -30.1670 
  33   2.0000      -1.103598       -30.0304 
  34   2.0000      -1.102066       -29.9887 
  35   2.0000      -1.095749       -29.8168 
  36   2.0000      -0.970272       -26.4024 
  37   2.0000      -0.967047       -26.3147 
  38   2.0000      -0.964372       -26.2419 
  39   2.0000      -0.963448       -26.2168 
  40   2.0000      -0.961931       -26.1755 
  41   2.0000      -0.961113       -26.1532 
  42   2.0000      -0.956252       -26.0210 
  43   2.0000      -0.955491       -26.0002 
  44   2.0000      -0.954098       -25.9623 
  45   2.0000      -0.952253       -25.9121 
  46   2.0000      -0.950750       -25.8712 
  47   2.0000      -0.948709       -25.8157 
  48   2.0000      -0.786260       -21.3952 
  49   2.0000      -0.777378       -21.1535 
  50   2.0000      -0.776477       -21.1290 
  51   2.0000      -0.774080       -21.0638 
  52   2.0000      -0.770272       -20.9602 
  53   2.0000      -0.764280       -20.7971 
  54   2.0000      -0.761219       -20.7138 
  55   2.0000      -0.759496       -20.6669 
  56   2.0000      -0.758597       -20.6425 
  57   2.0000      -0.755913       -20.5694 
  58   2.0000      -0.754791       -20.5389 
  59   2.0000      -0.753769       -20.5111 
  60   2.0000      -0.666599       -18.1391 
  61   2.0000      -0.665121       -18.0989 
  62   2.0000      -0.658571       -17.9206 
  63   2.0000      -0.655176       -17.8282 
  64   2.0000      -0.651159       -17.7189 
  65   2.0000      -0.648956       -17.6590 
  66   2.0000      -0.648384       -17.6434 
  67   2.0000      -0.639178       -17.3929 
  68   2.0000      -0.635159       -17.2836 
  69   2.0000      -0.632639       -17.2150 
  70   2.0000      -0.630801       -17.1650 
  71   2.0000      -0.621343       -16.9076 
  72   2.0000      -0.584072       -15.8934 
  73   2.0000      -0.580845       -15.8056 
  74   2.0000      -0.578313       -15.7367 
  75   2.0000      -0.575138       -15.6503 
  76   2.0000      -0.572326       -15.5738 
  77   2.0000      -0.570026       -15.5112 
  78   2.0000      -0.568240       -15.4626 
  79   2.0000      -0.566690       -15.4204 
  80   2.0000      -0.564757       -15.3678 
  81   2.0000      -0.562849       -15.3159 
  82   2.0000      -0.561422       -15.2771 
  83   2.0000      -0.557682       -15.1753 
  84   2.0000      -0.491398       -13.3716 
  85   2.0000      -0.488305       -13.2875 
  86   2.0000      -0.485869       -13.2212 
  87   2.0000      -0.485556       -13.2126 
  88   2.0000      -0.484055       -13.1718 
  89   2.0000      -0.482830       -13.1385 
  90   2.0000      -0.479620       -13.0511 
  91   2.0000      -0.477617       -12.9966 
  92   2.0000      -0.475921       -12.9505 
  93   2.0000      -0.475458       -12.9379 
  94   2.0000      -0.474062       -12.8999 
  95   2.0000      -0.470497       -12.8029 
  96   2.0000      -0.468272       -12.7423 
  97   2.0000      -0.466708       -12.6998 
  98   2.0000      -0.465251       -12.6601 
  99   2.0000      -0.462937       -12.5972 
 100   2.0000      -0.460895       -12.5416 
 101   2.0000      -0.458444       -12.4749 
 102   2.0000      -0.457286       -12.4434 
 103   2.0000      -0.456465       -12.4210 
 104   2.0000      -0.456265       -12.4156 
 105   2.0000      -0.454944       -12.3797 
 106   2.0000      -0.448436       -12.2026 
 107   2.0000      -0.447142       -12.1673 
 108   2.0000      -0.444699       -12.1009 
 109   2.0000      -0.442372       -12.0376 
 110   2.0000      -0.442152       -12.0316 
 111   2.0000      -0.441623       -12.0172 
 112   2.0000      -0.440767       -11.9939 
 113   2.0000      -0.439165       -11.9503 
 114   2.0000      -0.436102       -11.8669 
 115   2.0000      -0.433768       -11.8034 
 116   2.0000      -0.432027       -11.7560 
 117   2.0000      -0.430969       -11.7273 
 118   2.0000      -0.428026       -11.6472 
 119   2.0000      -0.423555       -11.5255 
 120   0.0000       0.106009         2.8847 
 121   0.0000       0.116955         3.1825 
 122   0.0000       0.123703         3.3661 
 123   0.0000       0.128034         3.4840 
 124   0.0000       0.136977         3.7273 
 125   0.0000       0.143901         3.9158 
 126   0.0000       0.149217         4.0604 
 127   0.0000       0.150526         4.0960 
 128   0.0000       0.153286         4.1711 
 129   0.0000       0.157037         4.2732 
 130   0.0000       0.162697         4.4272 
 131   0.0000       0.168509         4.5854 
 132   0.0000       0.172831         4.7030 
 133   0.0000       0.173161         4.7120 
 134   0.0000       0.177481         4.8295 
 135   0.0000       0.180876         4.9219 
 136   0.0000       0.181250         4.9321 
 137   0.0000       0.185098         5.0368 
 138   0.0000       0.186853         5.0845 
 139   0.0000       0.188449         5.1280 
 140   0.0000       0.191134         5.2010 
 141   0.0000       0.194120         5.2823 
 142   0.0000       0.197538         5.3753 
 143   0.0000       0.198732         5.4078 
 144   0.0000       0.202283         5.5044 
 145   0.0000       0.204355         5.5608 
 146   0.0000       0.207982         5.6595 
 147   0.0000       0.209449         5.6994 
 148   0.0000       0.214827         5.8457 
 149   0.0000       0.216268         5.8850 
 150   0.0000       0.220685         6.0051 
 151   0.0000       0.223770         6.0891 
 152   0.0000       0.227423         6.1885 
 153   0.0000       0.230196         6.2640 
 154   0.0000       0.231130         6.2894 
 155   0.0000       0.240598         6.5470 
 156   0.0000       0.241953         6.5839 
 157   0.0000       0.246606         6.7105 
 158   0.0000       0.248439         6.7604 
 159   0.0000       0.253927         6.9097 
 160   0.0000       0.256115         6.9693 
 161   0.0000       0.257220         6.9993 
 162   0.0000       0.260928         7.1002 
 163   0.0000       0.264161         7.1882 
 164   0.0000       0.264668         7.2020 
 165   0.0000       0.269064         7.3216 
 166   0.0000       0.269451         7.3321 
 167   0.0000       0.271057         7.3758 
 168   0.0000       0.272976         7.4281 
 169   0.0000       0.274839         7.4787 
 170   0.0000       0.278566         7.5802 
 171   0.0000       0.279100         7.5947 
 172   0.0000       0.282790         7.6951 
 173   0.0000       0.284550         7.7430 
 174   0.0000       0.284874         7.7518 
 175   0.0000       0.287346         7.8191 
 176   0.0000       0.291807         7.9405 
 177   0.0000       0.292499         7.9593 
 178   0.0000       0.295844         8.0503 
 179   0.0000       0.298948         8.1348 
 180   0.0000       0.300696         8.1823 
 181   0.0000       0.302514         8.2318 
 182   0.0000       0.303786         8.2664 
 183   0.0000       0.309735         8.4283 
 184   0.0000       0.312251         8.4968 
 185   0.0000       0.315941         8.5972 
 186   0.0000       0.318576         8.6689 
 187   0.0000       0.322216         8.7680 
 188   0.0000       0.324703         8.8356 
 189   0.0000       0.325763         8.8645 
 190   0.0000       0.328481         8.9384 
 191   0.0000       0.329809         8.9746 
 192   0.0000       0.334579         9.1044 
 193   0.0000       0.335577         9.1315 
 194   0.0000       0.340484         9.2650 
 195   0.0000       0.344413         9.3720 
 196   0.0000       0.346321         9.4239 
 197   0.0000       0.349378         9.5071 
 198   0.0000       0.354686         9.6515 
 199   0.0000       0.357049         9.7158 
 200   0.0000       0.357544         9.7293 
 201   0.0000       0.360647         9.8137 
 202   0.0000       0.364245         9.9116 
 203   0.0000       0.365993         9.9592 
 204   0.0000       0.371392        10.1061 
 205   0.0000       0.374686        10.1957 
 206   0.0000       0.377240        10.2652 
 207   0.0000       0.378168        10.2905 
 208   0.0000       0.382841        10.4176 
 209   0.0000       0.391224        10.6458 
 210   0.0000       0.394571        10.7368 
 211   0.0000       0.396103        10.7785 
 212   0.0000       0.399831        10.8800 
 213   0.0000       0.402291        10.9469 
 214   0.0000       0.405014        11.0210 
 215   0.0000       0.411744        11.2041 
 216   0.0000       0.412240        11.2176 
 217   0.0000       0.414055        11.2670 
 218   0.0000       0.416120        11.3232 
 219   0.0000       0.417477        11.3601 
 220   0.0000       0.423877        11.5343 
 221   0.0000       0.424905        11.5623 
 222   0.0000       0.428750        11.6669 
 223   0.0000       0.432184        11.7603 
 224   0.0000       0.438085        11.9209 
 225   0.0000       0.439710        11.9651 
 226   0.0000       0.442617        12.0442 
 227   0.0000       0.448247        12.1974 
 228   0.0000       0.450795        12.2667 
 229   0.0000       0.456819        12.4307 
 230   0.0000       0.462057        12.5732 
 231   0.0000       0.463847        12.6219 
 232   0.0000       0.468364        12.7448 
 233   0.0000       0.468748        12.7553 
 234   0.0000       0.475327        12.9343 
 235   0.0000       0.478797        13.0287 
 236   0.0000       0.481686        13.1073 
 237   0.0000       0.485079        13.1997 
 238   0.0000       0.488640        13.2966 
 239   0.0000       0.494072        13.4444 
 240   0.0000       0.498275        13.5588 
 241   0.0000       0.506179        13.7738 
 242   0.0000       0.509816        13.8728 
 243   0.0000       0.513423        13.9710 
 244   0.0000       0.514508        14.0005 
 245   0.0000       0.516463        14.0537 
 246   0.0000       0.519755        14.1433 
 247   0.0000       0.524698        14.2778 
 248   0.0000       0.525554        14.3011 
 249   0.0000       0.529650        14.4125 
 250   0.0000       0.533117        14.5069 
 251   0.0000       0.534844        14.5538 
 252   0.0000       0.537591        14.6286 
 253   0.0000       0.541566        14.7368 
 254   0.0000       0.542988        14.7754 
 255   0.0000       0.546533        14.8719 
 256   0.0000       0.549995        14.9661 
 257   0.0000       0.551895        15.0178 
 258   0.0000       0.554454        15.0875 
 259   0.0000       0.559770        15.2321 
 260   0.0000       0.560489        15.2517 
 261   0.0000       0.561264        15.2728 
 262   0.0000       0.564936        15.3727 
 263   0.0000       0.567846        15.4519 
 264   0.0000       0.568856        15.4793 
 265   0.0000       0.572317        15.5735 
 266   0.0000       0.576239        15.6803 
 267   0.0000       0.577917        15.7259 
 268   0.0000       0.579178        15.7602 
 269   0.0000       0.581108        15.8128 
 270   0.0000       0.583982        15.8910 
 271   0.0000       0.584128        15.8949 
 272   0.0000       0.586540        15.9606 
 273   0.0000       0.588912        16.0251 
 274   0.0000       0.592208        16.1148 
 275   0.0000       0.594611        16.1802 
 276   0.0000       0.595557        16.2059 
 277   0.0000       0.599313        16.3081 
 278   0.0000       0.601596        16.3703 
 279   0.0000       0.604417        16.4470 
 280   0.0000       0.606279        16.4977 
 281   0.0000       0.608433        16.5563 
 282   0.0000       0.609383        16.5821 
 283   0.0000       0.611705        16.6453 
 284   0.0000       0.613544        16.6954 
 285   0.0000       0.613712        16.7000 
 286   0.0000       0.616218        16.7681 
 287   0.0000       0.616956        16.7882 
 288   0.0000       0.619728        16.8636 
 289   0.0000       0.623735        16.9727 
 290   0.0000       0.625304        17.0154 
 291   0.0000       0.625913        17.0320 
 292   0.0000       0.629469        17.1287 
 293   0.0000       0.630850        17.1663 
 294   0.0000       0.632604        17.2140 
 295   0.0000       0.632833        17.2203 
 296   0.0000       0.636699        17.3255 
 297   0.0000       0.639503        17.4018 
 298   0.0000       0.640235        17.4217 
 299   0.0000       0.643961        17.5231 
 300   0.0000       0.646766        17.5994 
 301   0.0000       0.648095        17.6355 
 302   0.0000       0.651238        17.7211 
 303   0.0000       0.655162        17.8279 
 304   0.0000       0.656875        17.8745 
 305   0.0000       0.660042        17.9606 
 306   0.0000       0.662922        18.0390 
 307   0.0000       0.665198        18.1010 
 308   0.0000       0.666162        18.1272 
 309   0.0000       0.670153        18.2358 
 310   0.0000       0.672240        18.2926 
 311   0.0000       0.674217        18.3464 
 312   0.0000       0.678665        18.4674 
 313   0.0000       0.683049        18.5867 
 314   0.0000       0.683678        18.6038 
 315   0.0000       0.684727        18.6324 
 316   0.0000       0.687687        18.7129 
 317   0.0000       0.690860        18.7992 
 318   0.0000       0.692754        18.8508 
 319   0.0000       0.697282        18.9740 
 320   0.0000       0.699619        19.0376 
 321   0.0000       0.703712        19.1490 
 322   0.0000       0.706902        19.2358 
 323   0.0000       0.709847        19.3159 
 324   0.0000       0.711185        19.3523 
 325   0.0000       0.714061        19.4306 
 326   0.0000       0.716095        19.4859 
 327   0.0000       0.717453        19.5229 
 328   0.0000       0.720862        19.6157 
 329   0.0000       0.722704        19.6658 
 330   0.0000       0.725243        19.7349 
 331   0.0000       0.728987        19.8367 
 332   0.0000       0.731298        19.8996 
 333   0.0000       0.736346        20.0370 
 334   0.0000       0.738758        20.1026 
 335   0.0000       0.740987        20.1633 
 336   0.0000       0.742390        20.2015 
 337   0.0000       0.747545        20.3417 
 338   0.0000       0.748830        20.3767 
 339   0.0000       0.752384        20.4734 
 340   0.0000       0.754070        20.5193 
 341   0.0000       0.758083        20.6285 
 342   0.0000       0.759780        20.6747 
 343   0.0000       0.762189        20.7402 
 344   0.0000       0.768811        20.9204 
 345   0.0000       0.772574        21.0228 
 346   0.0000       0.774317        21.0702 
 347   0.0000       0.778226        21.1766 
 348   0.0000       0.784182        21.3387 
 349   0.0000       0.789783        21.4911 
 350   0.0000       0.793635        21.5959 
 351   0.0000       0.795925        21.6582 
 352   0.0000       0.800547        21.7840 
 353   0.0000       0.805958        21.9312 
 354   0.0000       0.812570        22.1112 
 355   0.0000       0.813819        22.1451 
 356   0.0000       0.820914        22.3382 
 357   0.0000       0.826534        22.4911 
 358   0.0000       0.827040        22.5049 
 359   0.0000       0.834870        22.7180 
 360   0.0000       0.837805        22.7978 
 361   0.0000       0.840660        22.8755 
 362   0.0000       0.845178        22.9985 
 363   0.0000       0.850790        23.1512 
 364   0.0000       0.852224        23.1902 
 365   0.0000       0.853496        23.2248 
 366   0.0000       0.856076        23.2950 
 367   0.0000       0.863085        23.4857 
 368   0.0000       0.868737        23.6395 
 369   0.0000       0.872120        23.7316 
 370   0.0000       0.873210        23.7613 
 371   0.0000       0.879741        23.9390 
 372   0.0000       0.882014        24.0008 
 373   0.0000       0.889655        24.2087 
 374   0.0000       0.896683        24.4000 
 375   0.0000       0.898791        24.4573 
 376   0.0000       0.905668        24.6445 
 377   0.0000       0.912270        24.8241 
 378   0.0000       0.917372        24.9630 
 379   0.0000       0.926186        25.2028 
 380   0.0000       0.929398        25.2902 
 381   0.0000       0.935708        25.4619 
 382   0.0000       0.945504        25.7285 
 383   0.0000       0.946642        25.7594 
 384   0.0000       0.950906        25.8755 
 385   0.0000       0.956194        26.0194 
 386   0.0000       0.961074        26.1522 
 387   0.0000       0.966376        26.2964 
 388   0.0000       0.970606        26.4115 
 389   0.0000       0.974524        26.5181 
 390   0.0000       0.989110        26.9151 
 391   0.0000       0.995930        27.1006 
 392   0.0000       1.008244        27.4357 
 393   0.0000       1.020307        27.7640 
 394   0.0000       1.025142        27.8955 
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 864   0.0000       3.197501        87.0084 
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 877   0.0000       3.266903        88.8970 
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 879   0.0000       3.277550        89.1867 
 880   0.0000       3.282916        89.3327 
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 964   0.0000       3.611722        98.2800 
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 977   0.0000       3.651054        99.3502 
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 980   0.0000       3.658705        99.5584 
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 987   0.0000       3.687089       100.3308 
 988   0.0000       3.690117       100.4132 
 989   0.0000       3.691090       100.4397 
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 996   0.0000       3.723086       101.3103 
 997   0.0000       3.727725       101.4366 
 998   0.0000       3.731969       101.5520 
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 1007   0.0000       3.764588       102.4396 
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 1020   0.0000       3.828455       104.1776 
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 1022   0.0000       3.839049       104.4658 
 1023   0.0000       3.841410       104.5301 
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 1026   0.0000       3.858062       104.9832 
 1027   0.0000       3.859833       105.0314 
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 1029   0.0000       3.869465       105.2935 
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 1036   0.0000       3.893986       105.9607 
 1037   0.0000       3.904457       106.2457 
 1038   0.0000       3.907470       106.3277 
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 1044   0.0000       3.948763       107.4513 
 1045   0.0000       3.953051       107.5680 
 1046   0.0000       3.957904       107.7000 
 1047   0.0000       3.967525       107.9618 
 1048   0.0000       3.971159       108.0607 
 1049   0.0000       3.982661       108.3737 
 1050   0.0000       3.989933       108.5716 
 1051   0.0000       4.002036       108.9009 
 1052   0.0000       4.010296       109.1257 
 1053   0.0000       4.014118       109.2297 
 1054   0.0000       4.018881       109.3593 
 1055   0.0000       4.025489       109.5391 
 1056   0.0000       4.027696       109.5992 
 1057   0.0000       4.037032       109.8532 
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 1059   0.0000       4.049503       110.1926 
 1060   0.0000       4.053888       110.3119 
 1061   0.0000       4.057447       110.4088 
 1062   0.0000       4.066847       110.6645 
 1063   0.0000       4.068966       110.7222 
 1064   0.0000       4.075497       110.8999 
 1065   0.0000       4.086625       111.2027 
 1066   0.0000       4.088428       111.2518 
 1067   0.0000       4.095282       111.4383 
 1068   0.0000       4.099395       111.5502 
 1069   0.0000       4.109100       111.8143 
 1070   0.0000       4.115077       111.9769 
 1071   0.0000       4.123473       112.2054 
 1072   0.0000       4.128720       112.3482 
 1073   0.0000       4.136339       112.5555 
 1074   0.0000       4.147574       112.8612 
 1075   0.0000       4.155678       113.0817 
 1076   0.0000       4.155978       113.0899 
 1077   0.0000       4.160076       113.2014 
 1078   0.0000       4.166008       113.3628 
 1079   0.0000       4.167841       113.4127 
 1080   0.0000       4.172458       113.5383 
 1081   0.0000       4.176227       113.6409 
 1082   0.0000       4.184812       113.8745 
 1083   0.0000       4.196402       114.1899 
 1084   0.0000       4.201992       114.3420 
 1085   0.0000       4.203127       114.3729 
 1086   0.0000       4.205579       114.4396 
 1087   0.0000       4.209289       114.5406 
 1088   0.0000       4.213200       114.6470 
 1089   0.0000       4.219098       114.8075 
 1090   0.0000       4.225752       114.9886 
 1091   0.0000       4.231170       115.1360 
 1092   0.0000       4.231965       115.1576 
 1093   0.0000       4.241011       115.4038 
 1094   0.0000       4.250355       115.6580 
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 1096   0.0000       4.260657       115.9384 
 1097   0.0000       4.263273       116.0096 
 1098   0.0000       4.266492       116.0972 
 1099   0.0000       4.270000       116.1926 
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 1104   0.0000       4.282258       116.5262 
 1105   0.0000       4.287055       116.6567 
 1106   0.0000       4.291329       116.7730 
 1107   0.0000       4.292253       116.7981 
 1108   0.0000       4.297724       116.9470 
 1109   0.0000       4.305192       117.1502 
 1110   0.0000       4.306733       117.1922 
 1111   0.0000       4.311078       117.3104 
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 1118   0.0000       4.340219       118.1034 
 1119   0.0000       4.346762       118.2814 
 1120   0.0000       4.349496       118.3558 
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 1123   0.0000       4.363932       118.7486 
 1124   0.0000       4.370205       118.9193 
 1125   0.0000       4.371987       118.9678 
 1126   0.0000       4.374557       119.0378 
 1127   0.0000       4.377538       119.1189 
 1128   0.0000       4.384518       119.3088 
 1129   0.0000       4.391897       119.5096 
 1130   0.0000       4.397728       119.6683 
 1131   0.0000       4.406026       119.8941 
 1132   0.0000       4.414288       120.1189 
 1133   0.0000       4.425998       120.4375 
 1134   0.0000       4.428609       120.5086 
 1135   0.0000       4.435825       120.7049 
 1136   0.0000       4.447770       121.0300 
 1137   0.0000       4.452611       121.1617 
 1138   0.0000       4.454435       121.2114 
 1139   0.0000       4.460210       121.3685 
 1140   0.0000       4.476865       121.8217 
 1141   0.0000       4.479942       121.9054 
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 1143   0.0000       4.491132       122.2099 
 1144   0.0000       4.495959       122.3413 
 1145   0.0000       4.499697       122.4430 
 1146   0.0000       4.508701       122.6880 
 1147   0.0000       4.525438       123.1434 
 1148   0.0000       4.534539       123.3911 
 1149   0.0000       4.538531       123.4997 
 1150   0.0000       4.542918       123.6191 
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 1153   0.0000       4.554857       123.9440 
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 1155   0.0000       4.566284       124.2549 
 1156   0.0000       4.577612       124.5632 
 1157   0.0000       4.582319       124.6912 
 1158   0.0000       4.588813       124.8679 
 1159   0.0000       4.592704       124.9738 
 1160   0.0000       4.601784       125.2209 
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 1165   0.0000       4.625312       125.8611 
 1166   0.0000       4.630005       125.9888 
 1167   0.0000       4.633894       126.0947 
 1168   0.0000       4.638254       126.2133 
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 1170   0.0000       4.648188       126.4836 
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 1177   0.0000       4.697565       127.8272 
 1178   0.0000       4.704652       128.0201 
 1179   0.0000       4.705208       128.0352 
 1180   0.0000       4.711742       128.2130 
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 1185   0.0000       4.770665       129.8164 
 1186   0.0000       4.782404       130.1358 
 1187   0.0000       4.786722       130.2533 
 1188   0.0000       4.798248       130.5670 
 1189   0.0000       4.803530       130.7107 
 1190   0.0000       4.809890       130.8838 
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 1192   0.0000       4.818697       131.1234 
 1193   0.0000       4.826455       131.3345 
 1194   0.0000       4.835659       131.5850 
 1195   0.0000       4.842806       131.7795 
 1196   0.0000       4.845866       131.8627 
 1197   0.0000       4.846663       131.8844 
 1198   0.0000       4.855741       132.1314 
 1199   0.0000       4.863781       132.3502 
 1200   0.0000       4.871850       132.5698 
 1201   0.0000       4.876294       132.6907 
 1202   0.0000       4.903215       133.4233 
 1203   0.0000       4.914304       133.7250 
 1204   0.0000       4.925672       134.0344 
 1205   0.0000       4.946837       134.6103 
 1206   0.0000       4.972604       135.3114 
 1207   0.0000       5.020944       136.6268 
 1208   0.0000       5.023562       136.6981 
 1209   0.0000       5.028835       136.8415 
 1210   0.0000       5.032778       136.9488 
 1211   0.0000       5.044489       137.2675 
 1212   0.0000       5.046916       137.3336 
 1213   0.0000       5.070291       137.9696 
 1214   0.0000       5.085264       138.3771 
 1215   0.0000       5.093865       138.6111 
 1216   0.0000       5.108013       138.9961 
 1217   0.0000       5.117475       139.2536 
 1218   0.0000       5.118896       139.2923 
 1219   0.0000       5.121338       139.3587 
 1220   0.0000       5.136118       139.7609 
 1221   0.0000       5.168838       140.6512 
 1222   0.0000       5.177765       140.8942 
 1223   0.0000       5.187126       141.1489 
 1224   0.0000       5.193375       141.3189 
 1225   0.0000       5.198896       141.4692 
 1226   0.0000       5.211243       141.8051 
 1227   0.0000       5.221698       142.0896 
 1228   0.0000       5.225716       142.1990 
 1229   0.0000       5.245423       142.7352 
 1230   0.0000       5.247109       142.7811 
 1231   0.0000       5.253816       142.9636 
 1232   0.0000       5.258945       143.1032 
 1233   0.0000       5.262228       143.1925 
 1234   0.0000       5.268509       143.3634 
 1235   0.0000       5.279038       143.6499 
 1236   0.0000       5.298257       144.1729 
 1237   0.0000       5.302084       144.2771 
 1238   0.0000       5.306009       144.3839 
 1239   0.0000       5.317310       144.6914 
 1240   0.0000       5.330144       145.0406 
 1241   0.0000       5.335097       145.1754 
 1242   0.0000       5.339852       145.3048 
 1243   0.0000       5.354374       145.6999 
 1244   0.0000       5.361040       145.8813 
 1245   0.0000       5.364237       145.9683 
 1246   0.0000       5.373594       146.2229 
 1247   0.0000       5.378822       146.3652 
 1248   0.0000       5.387247       146.5944 
 1249   0.0000       5.391982       146.7233 
 1250   0.0000       5.400590       146.9575 
 1251   0.0000       5.416489       147.3902 
 1252   0.0000       5.420649       147.5033 
 1253   0.0000       5.437770       147.9693 
 1254   0.0000       5.444144       148.1427 
 1255   0.0000       5.454518       148.4250 
 1256   0.0000       5.456393       148.4760 
 1257   0.0000       5.465630       148.7274 
 1258   0.0000       5.483596       149.2162 
 1259   0.0000       5.496041       149.5549 
 1260   0.0000      23.273475       633.3035 
 1261   0.0000      23.294537       633.8766 
 1262   0.0000      23.330042       634.8427 
 1263   0.0000      23.365553       635.8090 
 1264   0.0000      23.404006       636.8554 
 1265   0.0000      23.422789       637.3665 
 1266   0.0000      23.517630       639.9472 
 1267   0.0000      23.545094       640.6946 
 1268   0.0000      23.547447       640.7586 
 1269   0.0000      23.561600       641.1437 
 1270   0.0000      23.574523       641.4954 
 1271   0.0000      23.575747       641.5287 
 1272   0.0000      23.589856       641.9126 
 1273   0.0000      23.599479       642.1745 
 1274   0.0000      23.601070       642.2178 
 1275   0.0000      23.616286       642.6318 
 1276   0.0000      23.629136       642.9815 
 1277   0.0000      23.636390       643.1789 
 1278   0.0000      23.642171       643.3362 
 1279   0.0000      23.653728       643.6507 
 1280   0.0000      23.672512       644.1618 
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 1282   0.0000      23.705993       645.0729 
 1283   0.0000      23.717273       645.3798 
 1284   0.0000      23.726670       645.6355 
 1285   0.0000      23.747841       646.2116 
 1286   0.0000      23.754670       646.3974 
 1287   0.0000      23.798622       647.5934 
 1288   0.0000      23.852635       649.0632 
 1289   0.0000      23.879671       649.7989 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.181132
   1 C :   -0.076680
   2 C :   -0.162443
   3 C :   -0.192663
   4 C :   -0.139130
   5 H :    0.078174
   6 H :    0.084161
   7 H :    0.084271
   8 H :    0.021637
   9 H :    0.080917
  10 H :    0.071733
  11 H :    0.084649
  12 H :    0.080623
  13 H :    0.095163
  14 H :    0.068408
  15 C :   -0.167022
  16 C :   -0.141604
  17 C :   -0.202254
  18 C :   -0.142028
  19 C :   -0.175367
  20 H :    0.074084
  21 H :    0.093225
  22 H :    0.086441
  23 H :    0.087703
  24 H :    0.097002
  25 H :    0.079563
  26 H :    0.046686
  27 H :    0.084362
  28 H :    0.093609
  29 H :    0.084037
  30 C :   -0.119210
  31 C :   -0.197823
  32 C :   -0.124011
  33 C :   -0.202594
  34 C :   -0.163992
  35 H :    0.094616
  36 H :    0.079742
  37 H :    0.077264
  38 H :    0.079219
  39 H :    0.092613
  40 H :    0.059003
  41 H :    0.092792
  42 H :    0.072648
  43 H :    0.093502
  44 H :    0.071982
  45 C :   -0.160558
  46 C :   -0.162378
  47 C :   -0.149432
  48 C :   -0.119974
  49 C :   -0.156770
  50 H :    0.079968
  51 H :    0.088895
  52 H :    0.079322
  53 H :    0.079503
  54 H :    0.093002
  55 H :    0.074152
  56 H :    0.056913
  57 H :    0.000045
  58 H :    0.091964
  59 H :    0.088387
  60 C :   -0.139366
  61 C :   -0.182719
  62 C :   -0.190654
  63 C :   -0.171123
  64 C :   -0.173870
  65 H :    0.082510
  66 H :    0.080505
  67 H :    0.098744
  68 H :    0.089995
  69 H :    0.100841
  70 H :    0.099988
  71 H :    0.081283
  72 H :    0.093284
  73 H :    0.075282
  74 H :    0.072717
  75 C :   -0.178235
  76 C :   -0.142346
  77 C :   -0.174478
  78 C :   -0.180556
  79 C :   -0.064075
  80 H :    0.071899
  81 H :    0.075723
  82 H :    0.089485
  83 H :    0.081735
  84 H :    0.084894
  85 H :    0.076664
  86 H :    0.069644
  87 H :    0.093957
  88 H :    0.050911
  89 H :    0.042447
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.256586
   1 C :   -0.248477
   2 C :   -0.243560
   3 C :   -0.244758
   4 C :   -0.250659
   5 H :    0.119874
   6 H :    0.129397
   7 H :    0.132999
   8 H :    0.127935
   9 H :    0.128672
  10 H :    0.124828
  11 H :    0.121133
  12 H :    0.116430
  13 H :    0.122673
  14 H :    0.126230
  15 C :   -0.241470
  16 C :   -0.222757
  17 C :   -0.229051
  18 C :   -0.248970
  19 C :   -0.258946
  20 H :    0.119009
  21 H :    0.120253
  22 H :    0.113648
  23 H :    0.125736
  24 H :    0.109505
  25 H :    0.112442
  26 H :    0.119595
  27 H :    0.124278
  28 H :    0.128881
  29 H :    0.129104
  30 C :   -0.228946
  31 C :   -0.260678
  32 C :   -0.241925
  33 C :   -0.242485
  34 C :   -0.234918
  35 H :    0.119259
  36 H :    0.130158
  37 H :    0.118178
  38 H :    0.124120
  39 H :    0.113304
  40 H :    0.129443
  41 H :    0.118424
  42 H :    0.114350
  43 H :    0.115464
  44 H :    0.118975
  45 C :   -0.233811
  46 C :   -0.247880
  47 C :   -0.235222
  48 C :   -0.261117
  49 C :   -0.234311
  50 H :    0.120701
  51 H :    0.116965
  52 H :    0.122793
  53 H :    0.122385
  54 H :    0.128311
  55 H :    0.116867
  56 H :    0.120542
  57 H :    0.127505
  58 H :    0.126317
  59 H :    0.123645
  60 C :   -0.252326
  61 C :   -0.230037
  62 C :   -0.237755
  63 C :   -0.275695
  64 C :   -0.263836
  65 H :    0.122000
  66 H :    0.130996
  67 H :    0.118473
  68 H :    0.127909
  69 H :    0.126669
  70 H :    0.133014
  71 H :    0.119371
  72 H :    0.121792
  73 H :    0.123619
  74 H :    0.119861
  75 C :   -0.262680
  76 C :   -0.220916
  77 C :   -0.236859
  78 C :   -0.234041
  79 C :   -0.248625
  80 H :    0.129886
  81 H :    0.112515
  82 H :    0.120344
  83 H :    0.118547
  84 H :    0.115711
  85 H :    0.119381
  86 H :    0.121312
  87 H :    0.114229
  88 H :    0.119158
  89 H :    0.134180

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.765402  s :     2.765402
      pz      :     1.007924  p :     3.015926
      px      :     1.013567
      py      :     0.994435
      dz2     :     0.045845  d :     0.431230
      dxz     :     0.060265
      dyz     :     0.111387
      dx2y2   :     0.114963
      dxy     :     0.098770
      f0      :     0.005067  f :     0.044027
      f+1     :     0.003406
      f-1     :     0.004543
      f+2     :     0.005580
      f-2     :     0.006159
      f+3     :     0.011534
      f-3     :     0.007738
  1 C s       :     2.770645  s :     2.770645
      pz      :     1.013338  p :     3.026595
      px      :     1.000329
      py      :     1.012928
      dz2     :     0.061993  d :     0.408215
      dxz     :     0.080485
      dyz     :     0.071442
      dx2y2   :     0.083647
      dxy     :     0.110648
      f0      :     0.004304  f :     0.043022
      f+1     :     0.003705
      f-1     :     0.006545
      f+2     :     0.003976
      f-2     :     0.006802
      f+3     :     0.009669
      f-3     :     0.008022
  2 C s       :     2.780839  s :     2.780839
      pz      :     1.008561  p :     3.024338
      px      :     1.004727
      py      :     1.011050
      dz2     :     0.079119  d :     0.396360
      dxz     :     0.064216
      dyz     :     0.064588
      dx2y2   :     0.101522
      dxy     :     0.086914
      f0      :     0.005231  f :     0.042023
      f+1     :     0.003538
      f-1     :     0.004251
      f+2     :     0.007262
      f-2     :     0.004307
      f+3     :     0.008682
      f-3     :     0.008754
  3 C s       :     2.781236  s :     2.781236
      pz      :     1.019234  p :     3.016655
      px      :     0.998417
      py      :     0.999004
      dz2     :     0.064952  d :     0.406760
      dxz     :     0.082980
      dyz     :     0.058993
      dx2y2   :     0.102105
      dxy     :     0.097731
      f0      :     0.004003  f :     0.040106
      f+1     :     0.005764
      f-1     :     0.003327
      f+2     :     0.006735
      f-2     :     0.004718
      f+3     :     0.006194
      f-3     :     0.009365
  4 C s       :     2.771299  s :     2.771299
      pz      :     1.003448  p :     3.026107
      px      :     1.006524
      py      :     1.016135
      dz2     :     0.073754  d :     0.409516
      dxz     :     0.077492
      dyz     :     0.070753
      dx2y2   :     0.091890
      dxy     :     0.095627
      f0      :     0.004861  f :     0.043737
      f+1     :     0.002881
      f-1     :     0.005964
      f+2     :     0.004071
      f-2     :     0.007851
      f+3     :     0.008643
      f-3     :     0.009465
  5 H s       :     0.818720  s :     0.818720
      pz      :     0.029727  p :     0.061405
      px      :     0.013377
      py      :     0.018301
  6 H s       :     0.820970  s :     0.820970
      pz      :     0.020233  p :     0.049633
      px      :     0.009479
      py      :     0.019921
  7 H s       :     0.814527  s :     0.814527
      pz      :     0.018196  p :     0.052474
      px      :     0.018609
      py      :     0.015670
  8 H s       :     0.811981  s :     0.811981
      pz      :     0.031023  p :     0.060084
      px      :     0.015313
      py      :     0.013748
  9 H s       :     0.818932  s :     0.818932
      pz      :     0.030579  p :     0.052396
      px      :     0.011887
      py      :     0.009930
 10 H s       :     0.818390  s :     0.818390
      pz      :     0.017062  p :     0.056782
      px      :     0.014057
      py      :     0.025663
 11 H s       :     0.824199  s :     0.824199
      pz      :     0.028223  p :     0.054669
      px      :     0.014412
      py      :     0.012034
 12 H s       :     0.825553  s :     0.825553
      pz      :     0.018174  p :     0.058017
      px      :     0.013916
      py      :     0.025928
 13 H s       :     0.819968  s :     0.819968
      pz      :     0.018122  p :     0.057359
      px      :     0.025153
      py      :     0.014084
 14 H s       :     0.820757  s :     0.820757
      pz      :     0.029346  p :     0.053013
      px      :     0.011407
      py      :     0.012259
 15 C s       :     2.790046  s :     2.790046
      pz      :     1.012074  p :     3.024452
      px      :     0.999715
      py      :     1.012663
      dz2     :     0.062659  d :     0.388390
      dxz     :     0.091824
      dyz     :     0.087293
      dx2y2   :     0.056646
      dxy     :     0.089967
      f0      :     0.007367  f :     0.038582
      f+1     :     0.005024
      f-1     :     0.003628
      f+2     :     0.007115
      f-2     :     0.005237
      f+3     :     0.004897
      f-3     :     0.005314
 16 C s       :     2.787222  s :     2.787222
      pz      :     1.005450  p :     3.027196
      px      :     1.003318
      py      :     1.018428
      dz2     :     0.075278  d :     0.371098
      dxz     :     0.073860
      dyz     :     0.071634
      dx2y2   :     0.070722
      dxy     :     0.079604
      f0      :     0.002839  f :     0.037241
      f+1     :     0.006643
      f-1     :     0.005923
      f+2     :     0.006760
      f-2     :     0.004516
      f+3     :     0.007049
      f-3     :     0.003511
 17 C s       :     2.774948  s :     2.774948
      pz      :     1.013698  p :     3.045880
      px      :     1.010698
      py      :     1.021484
      dz2     :     0.062092  d :     0.371340
      dxz     :     0.100097
      dyz     :     0.064014
      dx2y2   :     0.090676
      dxy     :     0.054461
      f0      :     0.005411  f :     0.036884
      f+1     :     0.006240
      f-1     :     0.004005
      f+2     :     0.005139
      f-2     :     0.006053
      f+3     :     0.004521
      f-3     :     0.005515
 18 C s       :     2.775383  s :     2.775383
      pz      :     1.001203  p :     3.032438
      px      :     1.019380
      py      :     1.011856
      dz2     :     0.081712  d :     0.400583
      dxz     :     0.067777
      dyz     :     0.076698
      dx2y2   :     0.067573
      dxy     :     0.106823
      f0      :     0.004620  f :     0.040565
      f+1     :     0.005671
      f-1     :     0.005785
      f+2     :     0.004975
      f-2     :     0.005856
      f+3     :     0.008192
      f-3     :     0.005467
 19 C s       :     2.782857  s :     2.782857
      pz      :     0.996065  p :     3.020187
      px      :     1.018848
      py      :     1.005274
      dz2     :     0.087491  d :     0.412980
      dxz     :     0.096514
      dyz     :     0.040666
      dx2y2   :     0.110273
      dxy     :     0.078036
      f0      :     0.004507  f :     0.042922
      f+1     :     0.006994
      f-1     :     0.003228
      f+2     :     0.006546
      f-2     :     0.007954
      f+3     :     0.007367
      f-3     :     0.006326
 20 H s       :     0.820445  s :     0.820445
      pz      :     0.019430  p :     0.060546
      px      :     0.015172
      py      :     0.025943
 21 H s       :     0.826071  s :     0.826071
      pz      :     0.014170  p :     0.053676
      px      :     0.024423
      py      :     0.015082
 22 H s       :     0.821631  s :     0.821631
      pz      :     0.014050  p :     0.064721
      px      :     0.018595
      py      :     0.032077
 23 H s       :     0.819318  s :     0.819318
      pz      :     0.026698  p :     0.054946
      px      :     0.010983
      py      :     0.017265
 24 H s       :     0.824604  s :     0.824604
      pz      :     0.016444  p :     0.065891
      px      :     0.016299
      py      :     0.033149
 25 H s       :     0.821327  s :     0.821327
      pz      :     0.024452  p :     0.066231
      px      :     0.025390
      py      :     0.016388
 26 H s       :     0.821852  s :     0.821852
      pz      :     0.029243  p :     0.058553
      px      :     0.013560
      py      :     0.015751
 27 H s       :     0.818893  s :     0.818893
      pz      :     0.012870  p :     0.056829
      px      :     0.021966
      py      :     0.021993
 28 H s       :     0.820953  s :     0.820953
      pz      :     0.028006  p :     0.050165
      px      :     0.012830
      py      :     0.009329
 29 H s       :     0.818420  s :     0.818420
      pz      :     0.012975  p :     0.052475
      px      :     0.010315
      py      :     0.029185
 30 C s       :     2.782257  s :     2.782257
      pz      :     1.002424  p :     3.028670
      px      :     1.014618
      py      :     1.011627
      dz2     :     0.106210  d :     0.378749
      dxz     :     0.083173
      dyz     :     0.058649
      dx2y2   :     0.067536
      dxy     :     0.063181
      f0      :     0.005880  f :     0.039270
      f+1     :     0.006871
      f-1     :     0.007101
      f+2     :     0.005960
      f-2     :     0.007292
      f+3     :     0.001523
      f-3     :     0.004643
 31 C s       :     2.771270  s :     2.771270
      pz      :     1.009560  p :     3.038392
      px      :     1.016500
      py      :     1.012332
      dz2     :     0.073606  d :     0.410009
      dxz     :     0.100988
      dyz     :     0.083534
      dx2y2   :     0.055249
      dxy     :     0.096633
      f0      :     0.006995  f :     0.041007
      f+1     :     0.006313
      f-1     :     0.005679
      f+2     :     0.005071
      f-2     :     0.006201
      f+3     :     0.005095
      f-3     :     0.005654
 32 C s       :     2.778123  s :     2.778123
      pz      :     1.011929  p :     3.031528
      px      :     1.001731
      py      :     1.017868
      dz2     :     0.103467  d :     0.392301
      dxz     :     0.072228
      dyz     :     0.078325
      dx2y2   :     0.096130
      dxy     :     0.042151
      f0      :     0.006241  f :     0.039973
      f+1     :     0.008249
      f-1     :     0.008734
      f+2     :     0.004108
      f-2     :     0.004063
      f+3     :     0.004019
      f-3     :     0.004559
 33 C s       :     2.791336  s :     2.791336
      pz      :     1.002999  p :     3.025152
      px      :     1.016636
      py      :     1.005516
      dz2     :     0.081673  d :     0.387575
      dxz     :     0.079598
      dyz     :     0.093191
      dx2y2   :     0.084824
      dxy     :     0.048290
      f0      :     0.007089  f :     0.038421
      f+1     :     0.007146
      f-1     :     0.006717
      f+2     :     0.004988
      f-2     :     0.003784
      f+3     :     0.003706
      f-3     :     0.004992
 34 C s       :     2.789209  s :     2.789209
      pz      :     0.994217  p :     3.024104
      px      :     1.012916
      py      :     1.016971
      dz2     :     0.087687  d :     0.384942
      dxz     :     0.093212
      dyz     :     0.055357
      dx2y2   :     0.053455
      dxy     :     0.095231
      f0      :     0.006112  f :     0.036664
      f+1     :     0.005420
      f-1     :     0.005369
      f+2     :     0.004483
      f-2     :     0.004546
      f+3     :     0.005231
      f-3     :     0.005503
 35 H s       :     0.819131  s :     0.819131
      pz      :     0.013740  p :     0.061610
      px      :     0.012456
      py      :     0.035415
 36 H s       :     0.812436  s :     0.812436
      pz      :     0.012766  p :     0.057406
      px      :     0.025696
      py      :     0.018944
 37 H s       :     0.817641  s :     0.817641
      pz      :     0.025749  p :     0.064181
      px      :     0.020808
      py      :     0.017624
 38 H s       :     0.821616  s :     0.821616
      pz      :     0.015207  p :     0.054263
      px      :     0.019665
      py      :     0.019391
 39 H s       :     0.822506  s :     0.822506
      pz      :     0.015436  p :     0.064190
      px      :     0.014573
      py      :     0.034181
 40 H s       :     0.817819  s :     0.817819
      pz      :     0.012318  p :     0.052738
      px      :     0.029396
      py      :     0.011024
 41 H s       :     0.830584  s :     0.830584
      pz      :     0.014945  p :     0.050992
      px      :     0.011412
      py      :     0.024634
 42 H s       :     0.825729  s :     0.825729
      pz      :     0.015014  p :     0.059921
      px      :     0.030728
      py      :     0.014179
 43 H s       :     0.826899  s :     0.826899
      pz      :     0.027172  p :     0.057638
      px      :     0.018309
      py      :     0.012157
 44 H s       :     0.819127  s :     0.819127
      pz      :     0.014000  p :     0.061898
      px      :     0.022940
      py      :     0.024958
 45 C s       :     2.785336  s :     2.785336
      pz      :     1.022357  p :     3.034812
      px      :     1.011801
      py      :     1.000654
      dz2     :     0.081662  d :     0.375346
      dxz     :     0.058280
      dyz     :     0.054120
      dx2y2   :     0.093247
      dxy     :     0.088038
      f0      :     0.005366  f :     0.038317
      f+1     :     0.003109
      f-1     :     0.001979
      f+2     :     0.007628
      f-2     :     0.005720
      f+3     :     0.006409
      f-3     :     0.008106
 46 C s       :     2.787337  s :     2.787337
      pz      :     1.012284  p :     3.020052
      px      :     1.005217
      py      :     1.002552
      dz2     :     0.043857  d :     0.400367
      dxz     :     0.087983
      dyz     :     0.080002
      dx2y2   :     0.096546
      dxy     :     0.091978
      f0      :     0.002762  f :     0.040124
      f+1     :     0.006339
      f-1     :     0.005735
      f+2     :     0.005144
      f-2     :     0.003304
      f+3     :     0.007996
      f-3     :     0.008844
 47 C s       :     2.792981  s :     2.792981
      pz      :     1.017913  p :     3.035533
      px      :     1.004022
      py      :     1.013599
      dz2     :     0.052447  d :     0.368677
      dxz     :     0.088848
      dyz     :     0.062424
      dx2y2   :     0.081861
      dxy     :     0.083096
      f0      :     0.004395  f :     0.038030
      f+1     :     0.004301
      f-1     :     0.004518
      f+2     :     0.004362
      f-2     :     0.004290
      f+3     :     0.009218
      f-3     :     0.006947
 48 C s       :     2.782809  s :     2.782809
      pz      :     1.033190  p :     3.039608
      px      :     1.009547
      py      :     0.996871
      dz2     :     0.058101  d :     0.400211
      dxz     :     0.061764
      dyz     :     0.080735
      dx2y2   :     0.109383
      dxy     :     0.090228
      f0      :     0.003479  f :     0.038489
      f+1     :     0.003806
      f-1     :     0.003137
      f+2     :     0.007419
      f-2     :     0.005605
      f+3     :     0.008000
      f-3     :     0.007042
 49 C s       :     2.791355  s :     2.791355
      pz      :     1.012918  p :     3.025448
      px      :     1.010752
      py      :     1.001778
      dz2     :     0.045726  d :     0.379232
      dxz     :     0.103047
      dyz     :     0.064702
      dx2y2   :     0.076947
      dxy     :     0.088810
      f0      :     0.002882  f :     0.038276
      f+1     :     0.005702
      f-1     :     0.006321
      f+2     :     0.003331
      f-2     :     0.004721
      f+3     :     0.007111
      f-3     :     0.008209
 50 H s       :     0.818475  s :     0.818475
      pz      :     0.018801  p :     0.060824
      px      :     0.015220
      py      :     0.026803
 51 H s       :     0.823105  s :     0.823105
      pz      :     0.034418  p :     0.059930
      px      :     0.012776
      py      :     0.012737
 52 H s       :     0.820511  s :     0.820511
      pz      :     0.023660  p :     0.056696
      px      :     0.020233
      py      :     0.012802
 53 H s       :     0.821891  s :     0.821891
      pz      :     0.024620  p :     0.055724
      px      :     0.011798
      py      :     0.019306
 54 H s       :     0.816861  s :     0.816861
      pz      :     0.024194  p :     0.054828
      px      :     0.016336
      py      :     0.014299
 55 H s       :     0.821706  s :     0.821706
      pz      :     0.031996  p :     0.061428
      px      :     0.016056
      py      :     0.013376
 56 H s       :     0.822033  s :     0.822033
      pz      :     0.019359  p :     0.057425
      px      :     0.011706
      py      :     0.026360
 57 H s       :     0.810934  s :     0.810934
      pz      :     0.031342  p :     0.061560
      px      :     0.011676
      py      :     0.018542
 58 H s       :     0.820982  s :     0.820982
      pz      :     0.023281  p :     0.052701
      px      :     0.016491
      py      :     0.012929
 59 H s       :     0.816751  s :     0.816751
      pz      :     0.027932  p :     0.059604
      px      :     0.018333
      py      :     0.013339
 60 C s       :     2.762336  s :     2.762336
      pz      :     1.000419  p :     3.021992
      px      :     1.015009
      py      :     1.006564
      dz2     :     0.087078  d :     0.422400
      dxz     :     0.067663
      dyz     :     0.061178
      dx2y2   :     0.113343
      dxy     :     0.093139
      f0      :     0.006870  f :     0.045599
      f+1     :     0.004227
      f-1     :     0.001909
      f+2     :     0.007298
      f-2     :     0.007699
      f+3     :     0.009954
      f-3     :     0.007641
 61 C s       :     2.788835  s :     2.788835
      pz      :     1.022314  p :     3.021970
      px      :     0.998916
      py      :     1.000740
      dz2     :     0.056988  d :     0.381519
      dxz     :     0.086482
      dyz     :     0.064146
      dx2y2   :     0.080018
      dxy     :     0.093884
      f0      :     0.004052  f :     0.037713
      f+1     :     0.004371
      f-1     :     0.004689
      f+2     :     0.003804
      f-2     :     0.006799
      f+3     :     0.007344
      f-3     :     0.006655
 62 C s       :     2.792283  s :     2.792283
      pz      :     1.004052  p :     3.022786
      px      :     1.018873
      py      :     0.999860
      dz2     :     0.051642  d :     0.383197
      dxz     :     0.083576
      dyz     :     0.078404
      dx2y2   :     0.098056
      dxy     :     0.071519
      f0      :     0.003446  f :     0.039489
      f+1     :     0.006792
      f-1     :     0.003837
      f+2     :     0.006414
      f-2     :     0.002839
      f+3     :     0.005972
      f-3     :     0.010190
 63 C s       :     2.746691  s :     2.746691
      pz      :     1.018717  p :     3.042082
      px      :     1.008460
      py      :     1.014904
      dz2     :     0.105162  d :     0.440696
      dxz     :     0.078207
      dyz     :     0.048685
      dx2y2   :     0.084472
      dxy     :     0.124171
      f0      :     0.004443  f :     0.046226
      f+1     :     0.005520
      f-1     :     0.005246
      f+2     :     0.008645
      f-2     :     0.006822
      f+3     :     0.008327
      f-3     :     0.007223
 64 C s       :     2.745881  s :     2.745881
      pz      :     1.012212  p :     3.018152
      px      :     0.998757
      py      :     1.007183
      dz2     :     0.061411  d :     0.450703
      dxz     :     0.105056
      dyz     :     0.085519
      dx2y2   :     0.080583
      dxy     :     0.118134
      f0      :     0.004630  f :     0.049100
      f+1     :     0.005990
      f-1     :     0.008157
      f+2     :     0.004265
      f-2     :     0.007444
      f+3     :     0.009667
      f-3     :     0.008947
 65 H s       :     0.817901  s :     0.817901
      pz      :     0.017733  p :     0.060100
      px      :     0.012820
      py      :     0.029547
 66 H s       :     0.816815  s :     0.816815
      pz      :     0.030589  p :     0.052189
      px      :     0.011011
      py      :     0.010589
 67 H s       :     0.820068  s :     0.820068
      pz      :     0.031949  p :     0.061460
      px      :     0.016640
      py      :     0.012871
 68 H s       :     0.821611  s :     0.821611
      pz      :     0.016204  p :     0.050481
      px      :     0.020105
      py      :     0.014172
 69 H s       :     0.819391  s :     0.819391
      pz      :     0.016870  p :     0.053940
      px      :     0.010804
      py      :     0.026266
 70 H s       :     0.819536  s :     0.819536
      pz      :     0.025515  p :     0.047450
      px      :     0.013247
      py      :     0.008688
 71 H s       :     0.817164  s :     0.817164
      pz      :     0.016520  p :     0.063465
      px      :     0.021259
      py      :     0.025686
 72 H s       :     0.815103  s :     0.815103
      pz      :     0.032717  p :     0.063105
      px      :     0.014220
      py      :     0.016168
 73 H s       :     0.818837  s :     0.818837
      pz      :     0.023133  p :     0.057544
      px      :     0.018256
      py      :     0.016155
 74 H s       :     0.820898  s :     0.820898
      pz      :     0.018431  p :     0.059241
      px      :     0.020294
      py      :     0.020517
 75 C s       :     2.749029  s :     2.749029
      pz      :     1.016759  p :     3.034331
      px      :     1.007235
      py      :     1.010337
      dz2     :     0.076865  d :     0.432674
      dxz     :     0.060092
      dyz     :     0.091676
      dx2y2   :     0.116955
      dxy     :     0.087085
      f0      :     0.003995  f :     0.046646
      f+1     :     0.003385
      f-1     :     0.009437
      f+2     :     0.006509
      f-2     :     0.005974
      f+3     :     0.008862
      f-3     :     0.008482
 76 C s       :     2.784610  s :     2.784610
      pz      :     1.020596  p :     3.022952
      px      :     0.998419
      py      :     1.003937
      dz2     :     0.088596  d :     0.375338
      dxz     :     0.059703
      dyz     :     0.049384
      dx2y2   :     0.080088
      dxy     :     0.097567
      f0      :     0.004803  f :     0.038016
      f+1     :     0.005037
      f-1     :     0.002501
      f+2     :     0.005753
      f-2     :     0.006274
      f+3     :     0.006370
      f-3     :     0.007277
 77 C s       :     2.783751  s :     2.783751
      pz      :     1.020582  p :     3.023152
      px      :     0.992518
      py      :     1.010052
      dz2     :     0.054701  d :     0.391533
      dxz     :     0.065320
      dyz     :     0.092305
      dx2y2   :     0.092199
      dxy     :     0.087007
      f0      :     0.003406  f :     0.038423
      f+1     :     0.004080
      f-1     :     0.006516
      f+2     :     0.005627
      f-2     :     0.003907
      f+3     :     0.007584
      f-3     :     0.007302
 78 C s       :     2.774510  s :     2.774510
      pz      :     1.017811  p :     3.026253
      px      :     0.999516
      py      :     1.008925
      dz2     :     0.068395  d :     0.392349
      dxz     :     0.069197
      dyz     :     0.059881
      dx2y2   :     0.095110
      dxy     :     0.099765
      f0      :     0.007083  f :     0.040929
      f+1     :     0.002100
      f-1     :     0.002727
      f+2     :     0.005912
      f-2     :     0.005587
      f+3     :     0.010563
      f-3     :     0.006958
 79 C s       :     2.755064  s :     2.755064
      pz      :     1.013687  p :     3.025341
      px      :     1.000593
      py      :     1.011060
      dz2     :     0.071772  d :     0.422190
      dxz     :     0.085003
      dyz     :     0.079762
      dx2y2   :     0.101351
      dxy     :     0.084302
      f0      :     0.003782  f :     0.046030
      f+1     :     0.008652
      f-1     :     0.005187
      f+2     :     0.007229
      f-2     :     0.004829
      f+3     :     0.008252
      f-3     :     0.008100
 80 H s       :     0.811923  s :     0.811923
      pz      :     0.027650  p :     0.058191
      px      :     0.013227
      py      :     0.017314
 81 H s       :     0.822508  s :     0.822508
      pz      :     0.018640  p :     0.064977
      px      :     0.032181
      py      :     0.014157
 82 H s       :     0.824319  s :     0.824319
      pz      :     0.013227  p :     0.055337
      px      :     0.016916
      py      :     0.025193
 83 H s       :     0.820822  s :     0.820822
      pz      :     0.033131  p :     0.060631
      px      :     0.014592
      py      :     0.012907
 84 H s       :     0.823540  s :     0.823540
      pz      :     0.028239  p :     0.060749
      px      :     0.013146
      py      :     0.019363
 85 H s       :     0.824648  s :     0.824648
      pz      :     0.017010  p :     0.055971
      px      :     0.025070
      py      :     0.013891
 86 H s       :     0.819572  s :     0.819572
      pz      :     0.032588  p :     0.059115
      px      :     0.013389
      py      :     0.013138
 87 H s       :     0.826072  s :     0.826072
      pz      :     0.018864  p :     0.059700
      px      :     0.024792
      py      :     0.016044
 88 H s       :     0.815982  s :     0.815982
      pz      :     0.032018  p :     0.064860
      px      :     0.016706
      py      :     0.016136
 89 H s       :     0.807806  s :     0.807806
      pz      :     0.020261  p :     0.058013
      px      :     0.014467
      py      :     0.023285


                      *****************************
                      * 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      6.1811     6.0000    -0.1811     3.9235     3.9235    -0.0000
  1 C      6.0767     6.0000    -0.0767     3.8852     3.8852     0.0000
  2 C      6.1624     6.0000    -0.1624     3.9056     3.9056    -0.0000
  3 C      6.1927     6.0000    -0.1927     3.8863     3.8863    -0.0000
  4 C      6.1391     6.0000    -0.1391     3.8843     3.8843    -0.0000
  5 H      0.9218     1.0000     0.0782     0.9769     0.9769    -0.0000
  6 H      0.9158     1.0000     0.0842     0.9715     0.9715    -0.0000
  7 H      0.9157     1.0000     0.0843     0.9767     0.9767    -0.0000
  8 H      0.9784     1.0000     0.0216     1.0004     1.0004    -0.0000
  9 H      0.9191     1.0000     0.0809     0.9758     0.9758    -0.0000
 10 H      0.9283     1.0000     0.0717     0.9791     0.9791    -0.0000
 11 H      0.9154     1.0000     0.0846     0.9713     0.9713     0.0000
 12 H      0.9194     1.0000     0.0806     0.9741     0.9741    -0.0000
 13 H      0.9048     1.0000     0.0952     0.9780     0.9780    -0.0000
 14 H      0.9316     1.0000     0.0684     0.9774     0.9774    -0.0000
 15 C      6.1670     6.0000    -0.1670     3.8904     3.8904    -0.0000
 16 C      6.1416     6.0000    -0.1416     3.9016     3.9016    -0.0000
 17 C      6.2023     6.0000    -0.2023     3.8853     3.8853    -0.0000
 18 C      6.1420     6.0000    -0.1420     3.8671     3.8671     0.0000
 19 C      6.1754     6.0000    -0.1754     3.8973     3.8973     0.0000
 20 H      0.9259     1.0000     0.0741     0.9790     0.9790    -0.0000
 21 H      0.9068     1.0000     0.0932     0.9719     0.9719    -0.0000
 22 H      0.9136     1.0000     0.0864     0.9846     0.9846    -0.0000
 23 H      0.9123     1.0000     0.0877     0.9738     0.9738    -0.0000
 24 H      0.9030     1.0000     0.0970     0.9724     0.9724    -0.0000
 25 H      0.9204     1.0000     0.0796     0.9735     0.9735    -0.0000
 26 H      0.9533     1.0000     0.0467     1.0025     1.0025     0.0000
 27 H      0.9156     1.0000     0.0844     0.9732     0.9732     0.0000
 28 H      0.9064     1.0000     0.0936     0.9726     0.9726     0.0000
 29 H      0.9160     1.0000     0.0840     0.9721     0.9721     0.0000
 30 C      6.1192     6.0000    -0.1192     3.9010     3.9010     0.0000
 31 C      6.1978     6.0000    -0.1978     3.8828     3.8828    -0.0000
 32 C      6.1240     6.0000    -0.1240     3.8686     3.8686    -0.0000
 33 C      6.2026     6.0000    -0.2026     3.9203     3.9203    -0.0000
 34 C      6.1640     6.0000    -0.1640     3.8833     3.8833    -0.0000
 35 H      0.9054     1.0000     0.0946     0.9805     0.9805     0.0000
 36 H      0.9203     1.0000     0.0797     0.9796     0.9796     0.0000
 37 H      0.9227     1.0000     0.0773     0.9809     0.9809    -0.0000
 38 H      0.9208     1.0000     0.0792     0.9636     0.9636     0.0000
 39 H      0.9074     1.0000     0.0926     0.9774     0.9774    -0.0000
 40 H      0.9410     1.0000     0.0590     0.9827     0.9827    -0.0000
 41 H      0.9072     1.0000     0.0928     0.9717     0.9717    -0.0000
 42 H      0.9274     1.0000     0.0726     0.9799     0.9799     0.0000
 43 H      0.9065     1.0000     0.0935     0.9763     0.9763    -0.0000
 44 H      0.9280     1.0000     0.0720     0.9786     0.9786    -0.0000
 45 C      6.1606     6.0000    -0.1606     3.9296     3.9296     0.0000
 46 C      6.1624     6.0000    -0.1624     3.8895     3.8895     0.0000
 47 C      6.1494     6.0000    -0.1494     3.8590     3.8590     0.0000
 48 C      6.1200     6.0000    -0.1200     3.8094     3.8094     0.0000
 49 C      6.1568     6.0000    -0.1568     3.9183     3.9183     0.0000
 50 H      0.9200     1.0000     0.0800     0.9812     0.9812     0.0000
 51 H      0.9111     1.0000     0.0889     0.9768     0.9768     0.0000
 52 H      0.9207     1.0000     0.0793     0.9756     0.9756    -0.0000
 53 H      0.9205     1.0000     0.0795     0.9728     0.9728    -0.0000
 54 H      0.9070     1.0000     0.0930     0.9802     0.9802    -0.0000
 55 H      0.9258     1.0000     0.0742     0.9853     0.9853     0.0000
 56 H      0.9431     1.0000     0.0569     0.9848     0.9848     0.0000
 57 H      1.0000     1.0000     0.0000     1.0318     1.0318     0.0000
 58 H      0.9080     1.0000     0.0920     0.9751     0.9751    -0.0000
 59 H      0.9116     1.0000     0.0884     0.9741     0.9741     0.0000
 60 C      6.1394     6.0000    -0.1394     3.8826     3.8826    -0.0000
 61 C      6.1827     6.0000    -0.1827     3.8898     3.8898    -0.0000
 62 C      6.1907     6.0000    -0.1907     3.8844     3.8844    -0.0000
 63 C      6.1711     6.0000    -0.1711     3.7900     3.7900    -0.0000
 64 C      6.1739     6.0000    -0.1739     3.9154     3.9154    -0.0000
 65 H      0.9175     1.0000     0.0825     0.9783     0.9783    -0.0000
 66 H      0.9195     1.0000     0.0805     0.9734     0.9734    -0.0000
 67 H      0.9013     1.0000     0.0987     0.9731     0.9731    -0.0000
 68 H      0.9100     1.0000     0.0900     0.9762     0.9762    -0.0000
 69 H      0.8992     1.0000     0.1008     0.9697     0.9697    -0.0000
 70 H      0.9000     1.0000     0.1000     0.9735     0.9735    -0.0000
 71 H      0.9187     1.0000     0.0813     0.9733     0.9733    -0.0000
 72 H      0.9067     1.0000     0.0933     0.9657     0.9657     0.0000
 73 H      0.9247     1.0000     0.0753     0.9721     0.9721    -0.0000
 74 H      0.9273     1.0000     0.0727     0.9787     0.9787    -0.0000
 75 C      6.1782     6.0000    -0.1782     3.9129     3.9129    -0.0000
 76 C      6.1423     6.0000    -0.1423     3.9076     3.9076     0.0000
 77 C      6.1745     6.0000    -0.1745     3.8952     3.8952     0.0000
 78 C      6.1806     6.0000    -0.1806     3.9183     3.9183     0.0000
 79 C      6.0641     6.0000    -0.0641     3.8158     3.8158    -0.0000
 80 H      0.9281     1.0000     0.0719     0.9745     0.9745    -0.0000
 81 H      0.9243     1.0000     0.0757     0.9777     0.9777    -0.0000
 82 H      0.9105     1.0000     0.0895     0.9776     0.9776     0.0000
 83 H      0.9183     1.0000     0.0817     0.9775     0.9775     0.0000
 84 H      0.9151     1.0000     0.0849     0.9737     0.9737     0.0000
 85 H      0.9233     1.0000     0.0767     0.9783     0.9783     0.0000
 86 H      0.9304     1.0000     0.0696     0.9787     0.9787     0.0000
 87 H      0.9060     1.0000     0.0940     0.9724     0.9724     0.0000
 88 H      0.9491     1.0000     0.0509     0.9959     0.9959    -0.0000
 89 H      0.9576     1.0000     0.0424     0.9910     0.9910     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9732 B(  0-C ,  4-C ) :   0.9792 B(  0-C ,  5-H ) :   0.9982 
B(  0-C ,  6-H ) :   0.9875 B(  1-C ,  2-C ) :   0.9820 B(  1-C ,  7-H ) :   0.9808 
B(  1-C ,  8-H ) :   0.9989 B(  2-C ,  3-C ) :   0.9729 B(  2-C ,  9-H ) :   0.9850 
B(  2-C , 10-H ) :   0.9883 B(  3-C ,  4-C ) :   0.9649 B(  3-C , 11-H ) :   0.9915 
B(  3-C , 12-H ) :   1.0007 B(  4-C , 13-H ) :   0.9833 B(  4-C , 14-H ) :   0.9958 
B( 15-C , 16-C ) :   0.9788 B( 15-C , 19-C ) :   0.9685 B( 15-C , 20-H ) :   1.0055 
B( 15-C , 21-H ) :   0.9795 B( 16-C , 17-C ) :   0.9648 B( 16-C , 22-H ) :   0.9890 
B( 16-C , 23-H ) :   0.9920 B( 17-C , 18-C ) :   0.9571 B( 17-C , 24-H ) :   0.9879 
B( 17-C , 25-H ) :   0.9973 B( 18-C , 19-C ) :   0.9710 B( 18-C , 26-H ) :   0.9960 
B( 18-C , 27-H ) :   0.9917 B( 19-C , 28-H ) :   0.9850 B( 19-C , 29-H ) :   0.9962 
B( 30-C , 31-C ) :   0.9747 B( 30-C , 34-C ) :   0.9801 B( 30-C , 35-H ) :   0.9844 
B( 30-C , 36-H ) :   0.9887 B( 31-C , 32-C ) :   0.9500 B( 31-C , 37-H ) :   0.9982 
B( 31-C , 38-H ) :   0.9907 B( 32-C , 33-C ) :   0.9766 B( 32-C , 39-H ) :   0.9926 
B( 32-C , 40-H ) :   0.9994 B( 33-C , 34-C ) :   0.9679 B( 33-C , 41-H ) :   0.9861 
B( 33-C , 42-H ) :   1.0050 B( 34-C , 43-H ) :   0.9854 B( 34-C , 44-H ) :   0.9994 
B( 45-C , 46-C ) :   0.9754 B( 45-C , 49-C ) :   0.9969 B( 45-C , 50-H ) :   0.9923 
B( 45-C , 51-H ) :   0.9864 B( 46-C , 47-C ) :   0.9670 B( 46-C , 52-H ) :   0.9955 
B( 46-C , 53-H ) :   0.9937 B( 47-C , 48-C ) :   0.9449 B( 47-C , 54-H ) :   0.9861 
B( 47-C , 55-H ) :   0.9903 B( 48-C , 49-C ) :   0.9444 B( 48-C , 56-H ) :   0.9975 
B( 48-C , 57-H ) :   1.0006 B( 49-C , 58-H ) :   0.9868 B( 49-C , 59-H ) :   0.9973 
B( 60-C , 61-C ) :   0.9729 B( 60-C , 64-C ) :   0.9815 B( 60-C , 65-H ) :   0.9881 
B( 60-C , 66-H ) :   0.9933 B( 61-C , 62-C ) :   0.9765 B( 61-C , 67-H ) :   0.9914 
B( 61-C , 68-H ) :   0.9919 B( 62-C , 63-C ) :   0.9401 B( 62-C , 69-H ) :   0.9862 
B( 62-C , 70-H ) :   0.9924 B( 63-C , 64-C ) :   0.9462 B( 63-C , 71-H ) :   0.9979 
B( 63-C , 72-H ) :   0.9937 B( 64-C , 73-H ) :   0.9965 B( 64-C , 74-H ) :   1.0039 
B( 75-C , 76-C ) :   0.9645 B( 75-C , 79-C ) :   0.9591 B( 75-C , 80-H ) :   1.0058 
B( 75-C , 81-H ) :   0.9956 B( 76-C , 77-C ) :   0.9815 B( 76-C , 82-H ) :   0.9880 
B( 76-C , 83-H ) :   0.9984 B( 77-C , 78-C ) :   0.9787 B( 77-C , 84-H ) :   0.9910 
B( 77-C , 85-H ) :   0.9937 B( 78-C , 79-C ) :   0.9573 B( 78-C , 86-H ) :   0.9976 
B( 78-C , 87-H ) :   0.9886 B( 79-C , 88-H ) :   0.9872 B( 79-C , 89-H ) :   1.0017 


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

Total SCF time: 0 days 0 hours 4 min 21 sec 

Total time                  ....     261.951 sec
Sum of individual times     ....     257.831 sec  ( 98.4%)

Fock matrix formation       ....     243.226 sec  ( 92.9%)
  Split-RI-J                ....      22.560 sec  (  9.3% of F)
  Chain of spheres X        ....     219.728 sec  ( 90.3% of F)
Diagonalization             ....       2.189 sec  (  0.8%)
Density matrix formation    ....       0.304 sec  (  0.1%)
Population analysis         ....       0.515 sec  (  0.2%)
Initial guess               ....       2.241 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.722 sec  (  0.7%)
SOSCF solution              ....       1.926 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 310.5 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 (    0.126 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.809 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 (    1.790 sec)
  Aux angular momentum 1               ... done (    2.829 sec)
  Aux angular momentum 2               ... done (    2.916 sec)
  Aux angular momentum 3               ... done (    1.944 sec)
  Aux angular momentum 4               ... done (    0.770 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.454 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4222 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     0.760 sec

IA-Transformation
Memory available                       ... 4222 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     6.766 sec

  Phase 2 completed in     8.199 sec
RI-Integral transformation completed in    18.662 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 =  1261.277 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.084643863 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                  ...    23985
Total number of batches                      ...      415
Average number of points per batch           ...       57
Average number of grid points per atom       ...      266

Memory available               ... 4095.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6591e-01 (  10.2 sec)
     CP-SCF ITERATION   1:   3.5272e-02 (  10.3 sec)
     CP-SCF ITERATION   2:   8.0707e-03 (  10.5 sec)
     CP-SCF ITERATION   3:   1.6777e-03 (  10.4 sec)
     CP-SCF ITERATION   4:   5.1064e-04 (  10.5 sec)
     CP-SCF ITERATION   5:   9.6833e-05 (  10.3 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                  ...   399887
Total number of batches                      ...     6294
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4443
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 :   -0.189236
   1 C :   -0.083701
   2 C :   -0.170636
   3 C :   -0.201151
   4 C :   -0.147308
   5 H :    0.082215
   6 H :    0.088080
   7 H :    0.088857
   8 H :    0.024718
   9 H :    0.085048
  10 H :    0.075742
  11 H :    0.088662
  12 H :    0.084538
  13 H :    0.099273
  14 H :    0.072607
  15 C :   -0.174908
  16 C :   -0.149250
  17 C :   -0.209481
  18 C :   -0.149056
  19 C :   -0.183417
  20 H :    0.078005
  21 H :    0.096896
  22 H :    0.090192
  23 H :    0.091529
  24 H :    0.100672
  25 H :    0.083441
  26 H :    0.050248
  27 H :    0.088445
  28 H :    0.097342
  29 H :    0.088066
  30 C :   -0.126750
  31 C :   -0.206267
  32 C :   -0.131797
  33 C :   -0.211611
  34 C :   -0.170972
  35 H :    0.098609
  36 H :    0.083679
  37 H :    0.081474
  38 H :    0.083246
  39 H :    0.096746
  40 H :    0.062956
  41 H :    0.096592
  42 H :    0.076497
  43 H :    0.097321
  44 H :    0.075772
  45 C :   -0.167962
  46 C :   -0.170587
  47 C :   -0.157137
  48 C :   -0.127113
  49 C :   -0.164295
  50 H :    0.083853
  51 H :    0.092600
  52 H :    0.083199
  53 H :    0.083467
  54 H :    0.096810
  55 H :    0.078128
  56 H :    0.061035
  57 H :    0.003582
  58 H :    0.095805
  59 H :    0.092155
  60 C :   -0.146861
  61 C :   -0.190621
  62 C :   -0.198403
  63 C :   -0.179186
  64 C :   -0.182555
  65 H :    0.086431
  66 H :    0.084546
  67 H :    0.102766
  68 H :    0.093731
  69 H :    0.104822
  70 H :    0.103752
  71 H :    0.085855
  72 H :    0.096264
  73 H :    0.079425
  74 H :    0.076718
  75 C :   -0.186701
  76 C :   -0.150417
  77 C :   -0.182142
  78 C :   -0.188330
  79 C :   -0.070776
  80 H :    0.075892
  81 H :    0.079630
  82 H :    0.093240
  83 H :    0.085569
  84 H :    0.088740
  85 H :    0.080463
  86 H :    0.073528
  87 H :    0.097661
  88 H :    0.054891
  89 H :    0.046602
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259757
   1 C :   -0.251657
   2 C :   -0.247097
   3 C :   -0.248635
   4 C :   -0.253959
   5 H :    0.121496
   6 H :    0.131087
   7 H :    0.134773
   8 H :    0.129482
   9 H :    0.130418
  10 H :    0.126573
  11 H :    0.122877
  12 H :    0.118114
  13 H :    0.124499
  14 H :    0.127890
  15 C :   -0.245149
  16 C :   -0.226340
  17 C :   -0.232579
  18 C :   -0.252199
  19 C :   -0.262352
  20 H :    0.120672
  21 H :    0.122119
  22 H :    0.115515
  23 H :    0.127516
  24 H :    0.111302
  25 H :    0.114113
  26 H :    0.121300
  27 H :    0.125988
  28 H :    0.130660
  29 H :    0.130789
  30 C :   -0.232363
  31 C :   -0.263885
  32 C :   -0.245377
  33 C :   -0.246373
  34 C :   -0.238549
  35 H :    0.121148
  36 H :    0.131886
  37 H :    0.119862
  38 H :    0.125786
  39 H :    0.115152
  40 H :    0.131041
  41 H :    0.120313
  42 H :    0.116052
  43 H :    0.117377
  44 H :    0.120626
  45 C :   -0.237183
  46 C :   -0.251327
  47 C :   -0.238952
  48 C :   -0.264277
  49 C :   -0.237875
  50 H :    0.122457
  51 H :    0.118778
  52 H :    0.124523
  53 H :    0.124126
  54 H :    0.130095
  55 H :    0.118690
  56 H :    0.122202
  57 H :    0.129280
  58 H :    0.128178
  59 H :    0.125379
  60 C :   -0.255503
  61 C :   -0.234042
  62 C :   -0.241952
  63 C :   -0.278453
  64 C :   -0.266730
  65 H :    0.123658
  66 H :    0.132620
  67 H :    0.120284
  68 H :    0.129705
  69 H :    0.128530
  70 H :    0.134812
  71 H :    0.120925
  72 H :    0.123226
  73 H :    0.125146
  74 H :    0.121397
  75 C :   -0.265229
  76 C :   -0.224858
  77 C :   -0.240540
  78 C :   -0.237659
  79 C :   -0.251510
  80 H :    0.131301
  81 H :    0.114135
  82 H :    0.122186
  83 H :    0.120272
  84 H :    0.117486
  85 H :    0.121143
  86 H :    0.122955
  87 H :    0.116026
  88 H :    0.120808
  89 H :    0.135611

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.763618  s :     2.763618
      pz      :     1.000741  p :     2.989906
      px      :     1.003121
      py      :     0.986044
      dz2     :     0.052036  d :     0.456241
      dxz     :     0.065130
      dyz     :     0.116023
      dx2y2   :     0.118813
      dxy     :     0.104238
      f0      :     0.005795  f :     0.049992
      f+1     :     0.004223
      f-1     :     0.005513
      f+2     :     0.006307
      f-2     :     0.006934
      f+3     :     0.012330
      f-3     :     0.008890
  1 C s       :     2.768954  s :     2.768954
      pz      :     1.005276  p :     2.999774
      px      :     0.991258
      py      :     1.003240
      dz2     :     0.067702  d :     0.433988
      dxz     :     0.085524
      dyz     :     0.076771
      dx2y2   :     0.088791
      dxy     :     0.115201
      f0      :     0.005137  f :     0.048941
      f+1     :     0.004585
      f-1     :     0.007296
      f+2     :     0.004807
      f-2     :     0.007648
      f+3     :     0.010441
      f-3     :     0.009027
  2 C s       :     2.779167  s :     2.779167
      pz      :     1.001073  p :     2.997859
      px      :     0.995039
      py      :     1.001747
      dz2     :     0.084496  d :     0.422231
      dxz     :     0.069187
      dyz     :     0.070157
      dx2y2   :     0.107042
      dxy     :     0.091349
      f0      :     0.006141  f :     0.047840
      f+1     :     0.004365
      f-1     :     0.005001
      f+2     :     0.008139
      f-2     :     0.004982
      f+3     :     0.009640
      f-3     :     0.009571
  3 C s       :     2.779456  s :     2.779456
      pz      :     1.011716  p :     2.990896
      px      :     0.988663
      py      :     0.990517
      dz2     :     0.070547  d :     0.432346
      dxz     :     0.087749
      dyz     :     0.064757
      dx2y2   :     0.107167
      dxy     :     0.102126
      f0      :     0.004814  f :     0.045937
      f+1     :     0.006634
      f-1     :     0.004044
      f+2     :     0.007562
      f-2     :     0.005505
      f+3     :     0.007286
      f-3     :     0.010092
  4 C s       :     2.769613  s :     2.769613
      pz      :     0.995859  p :     2.999695
      px      :     0.997704
      py      :     1.006133
      dz2     :     0.079050  d :     0.435018
      dxz     :     0.082589
      dyz     :     0.075872
      dx2y2   :     0.096379
      dxy     :     0.101128
      f0      :     0.005724  f :     0.049632
      f+1     :     0.003736
      f-1     :     0.006729
      f+2     :     0.004830
      f-2     :     0.008713
      f+3     :     0.009521
      f-3     :     0.010379
  5 H s       :     0.811331  s :     0.811331
      pz      :     0.032250  p :     0.067173
      px      :     0.014790
      py      :     0.020134
  6 H s       :     0.813634  s :     0.813634
      pz      :     0.022284  p :     0.055279
      px      :     0.010896
      py      :     0.022100
  7 H s       :     0.807121  s :     0.807121
      pz      :     0.020036  p :     0.058106
      px      :     0.020630
      py      :     0.017440
  8 H s       :     0.804534  s :     0.804534
      pz      :     0.033727  p :     0.065985
      px      :     0.017012
      py      :     0.015245
  9 H s       :     0.811543  s :     0.811543
      pz      :     0.033318  p :     0.058039
      px      :     0.013406
      py      :     0.011316
 10 H s       :     0.810971  s :     0.810971
      pz      :     0.018795  p :     0.062456
      px      :     0.015651
      py      :     0.028009
 11 H s       :     0.816736  s :     0.816736
      pz      :     0.030856  p :     0.060387
      px      :     0.016090
      py      :     0.013441
 12 H s       :     0.818047  s :     0.818047
      pz      :     0.019921  p :     0.063839
      px      :     0.015493
      py      :     0.028425
 13 H s       :     0.812650  s :     0.812650
      pz      :     0.019783  p :     0.062851
      px      :     0.027497
      py      :     0.015572
 14 H s       :     0.813294  s :     0.813294
      pz      :     0.032065  p :     0.058816
      px      :     0.012982
      py      :     0.013768
 15 C s       :     2.788279  s :     2.788279
      pz      :     1.003016  p :     2.998640
      px      :     0.991243
      py      :     1.004381
      dz2     :     0.067397  d :     0.413913
      dxz     :     0.097129
      dyz     :     0.092464
      dx2y2   :     0.061863
      dxy     :     0.095061
      f0      :     0.008061  f :     0.044317
      f+1     :     0.005823
      f-1     :     0.004386
      f+2     :     0.007917
      f-2     :     0.006458
      f+3     :     0.005608
      f-3     :     0.006065
 16 C s       :     2.785530  s :     2.785530
      pz      :     0.997046  p :     3.001157
      px      :     0.993754
      py      :     1.010357
      dz2     :     0.080095  d :     0.396761
      dxz     :     0.079187
      dyz     :     0.077073
      dx2y2   :     0.075885
      dxy     :     0.084520
      f0      :     0.003623  f :     0.042892
      f+1     :     0.007346
      f-1     :     0.006767
      f+2     :     0.007601
      f-2     :     0.005417
      f+3     :     0.007878
      f-3     :     0.004261
 17 C s       :     2.773234  s :     2.773234
      pz      :     1.004601  p :     3.019120
      px      :     1.001431
      py      :     1.013089
      dz2     :     0.067128  d :     0.397629
      dxz     :     0.105078
      dyz     :     0.069690
      dx2y2   :     0.095971
      dxy     :     0.059761
      f0      :     0.006130  f :     0.042596
      f+1     :     0.006978
      f-1     :     0.004845
      f+2     :     0.006275
      f-2     :     0.006780
      f+3     :     0.005340
      f-3     :     0.006250
 18 C s       :     2.773635  s :     2.773635
      pz      :     0.992560  p :     3.005792
      px      :     1.010272
      py      :     1.002960
      dz2     :     0.086978  d :     0.426365
      dxz     :     0.072690
      dyz     :     0.082272
      dx2y2   :     0.072667
      dxy     :     0.111758
      f0      :     0.005393  f :     0.046408
      f+1     :     0.006441
      f-1     :     0.006796
      f+2     :     0.005735
      f-2     :     0.006649
      f+3     :     0.008943
      f-3     :     0.006451
 19 C s       :     2.781128  s :     2.781128
      pz      :     0.988211  p :     2.994344
      px      :     1.008762
      py      :     0.997370
      dz2     :     0.092464  d :     0.438118
      dxz     :     0.101317
      dyz     :     0.046557
      dx2y2   :     0.114426
      dxy     :     0.083352
      f0      :     0.005352  f :     0.048762
      f+1     :     0.007951
      f-1     :     0.003953
      f+2     :     0.007292
      f-2     :     0.008736
      f+3     :     0.008116
      f-3     :     0.007362
 20 H s       :     0.813011  s :     0.813011
      pz      :     0.021269  p :     0.066317
      px      :     0.016800
      py      :     0.028248
 21 H s       :     0.818737  s :     0.818737
      pz      :     0.015745  p :     0.059144
      px      :     0.026716
      py      :     0.016683
 22 H s       :     0.814270  s :     0.814270
      pz      :     0.015432  p :     0.070215
      px      :     0.020216
      py      :     0.034567
 23 H s       :     0.812014  s :     0.812014
      pz      :     0.029156  p :     0.060470
      px      :     0.012349
      py      :     0.018964
 24 H s       :     0.817264  s :     0.817264
      pz      :     0.017888  p :     0.071435
      px      :     0.017763
      py      :     0.035784
 25 H s       :     0.813886  s :     0.813886
      pz      :     0.026553  p :     0.072002
      px      :     0.027681
      py      :     0.017768
 26 H s       :     0.814317  s :     0.814317
      pz      :     0.031858  p :     0.064383
      px      :     0.015115
      py      :     0.017410
 27 H s       :     0.811471  s :     0.811471
      pz      :     0.014283  p :     0.062541
      px      :     0.024189
      py      :     0.024068
 28 H s       :     0.813644  s :     0.813644
      pz      :     0.030609  p :     0.055696
      px      :     0.014408
      py      :     0.010678
 29 H s       :     0.811079  s :     0.811079
      pz      :     0.014463  p :     0.058132
      px      :     0.011712
      py      :     0.031957
 30 C s       :     2.780595  s :     2.780595
      pz      :     0.992328  p :     3.002180
      px      :     1.006015
      py      :     1.003837
      dz2     :     0.110490  d :     0.404569
      dxz     :     0.088710
      dyz     :     0.063953
      dx2y2   :     0.072754
      dxy     :     0.068662
      f0      :     0.006633  f :     0.045019
      f+1     :     0.007884
      f-1     :     0.007886
      f+2     :     0.006727
      f-2     :     0.008104
      f+3     :     0.002252
      f-3     :     0.005533
 31 C s       :     2.769564  s :     2.769564
      pz      :     1.000498  p :     3.011471
      px      :     1.007549
      py      :     1.003425
      dz2     :     0.078572  d :     0.435919
      dxz     :     0.106394
      dyz     :     0.088847
      dx2y2   :     0.060364
      dxy     :     0.101742
      f0      :     0.007720  f :     0.046931
      f+1     :     0.007206
      f-1     :     0.006446
      f+2     :     0.005835
      f-2     :     0.007419
      f+3     :     0.005897
      f-3     :     0.006407
 32 C s       :     2.776408  s :     2.776408
      pz      :     1.002087  p :     3.004785
      px      :     0.993513
      py      :     1.009186
      dz2     :     0.108891  d :     0.418402
      dxz     :     0.077044
      dyz     :     0.083108
      dx2y2   :     0.101020
      dxy     :     0.048340
      f0      :     0.007384  f :     0.045782
      f+1     :     0.008967
      f-1     :     0.009502
      f+2     :     0.004792
      f-2     :     0.004797
      f+3     :     0.004941
      f-3     :     0.005400
 33 C s       :     2.789668  s :     2.789668
      pz      :     0.993348  p :     2.999166
      px      :     1.008482
      py      :     0.997336
      dz2     :     0.087571  d :     0.413395
      dxz     :     0.084229
      dyz     :     0.097624
      dx2y2   :     0.089632
      dxy     :     0.054339
      f0      :     0.008220  f :     0.044144
      f+1     :     0.007861
      f-1     :     0.007506
      f+2     :     0.005714
      f-2     :     0.004497
      f+3     :     0.004594
      f-3     :     0.005752
 34 C s       :     2.787448  s :     2.787448
      pz      :     0.985740  p :     2.998137
      px      :     1.004354
      py      :     1.008043
      dz2     :     0.092796  d :     0.410568
      dxz     :     0.098260
      dyz     :     0.060481
      dx2y2   :     0.058511
      dxy     :     0.100521
      f0      :     0.006838  f :     0.042395
      f+1     :     0.006506
      f-1     :     0.006123
      f+2     :     0.005174
      f-2     :     0.005396
      f+3     :     0.006111
      f-3     :     0.006247
 35 H s       :     0.811803  s :     0.811803
      pz      :     0.015122  p :     0.067049
      px      :     0.013812
      py      :     0.038115
 36 H s       :     0.805145  s :     0.805145
      pz      :     0.014130  p :     0.062969
      px      :     0.028092
      py      :     0.020747
 37 H s       :     0.810179  s :     0.810179
      pz      :     0.028067  p :     0.069959
      px      :     0.022662
      py      :     0.019229
 38 H s       :     0.814040  s :     0.814040
      pz      :     0.016975  p :     0.060175
      px      :     0.021692
      py      :     0.021508
 39 H s       :     0.815031  s :     0.815031
      pz      :     0.016909  p :     0.069816
      px      :     0.015981
      py      :     0.036926
 40 H s       :     0.810312  s :     0.810312
      pz      :     0.013887  p :     0.058647
      px      :     0.032264
      py      :     0.012496
 41 H s       :     0.823185  s :     0.823185
      pz      :     0.016693  p :     0.056503
      px      :     0.012791
      py      :     0.027018
 42 H s       :     0.818229  s :     0.818229
      pz      :     0.016657  p :     0.065719
      px      :     0.033434
      py      :     0.015629
 43 H s       :     0.819476  s :     0.819476
      pz      :     0.029573  p :     0.063147
      px      :     0.020081
      py      :     0.013493
 44 H s       :     0.811661  s :     0.811661
      pz      :     0.015440  p :     0.067713
      px      :     0.024998
      py      :     0.027274
 45 C s       :     2.783616  s :     2.783616
      pz      :     1.014808  p :     3.008480
      px      :     1.001825
      py      :     0.991847
      dz2     :     0.086868  d :     0.401063
      dxz     :     0.063418
      dyz     :     0.059729
      dx2y2   :     0.098345
      dxy     :     0.092704
      f0      :     0.006325  f :     0.044024
      f+1     :     0.003873
      f-1     :     0.002753
      f+2     :     0.008390
      f-2     :     0.006418
      f+3     :     0.007417
      f-3     :     0.008849
 46 C s       :     2.785568  s :     2.785568
      pz      :     1.004841  p :     2.994109
      px      :     0.995870
      py      :     0.993398
      dz2     :     0.049708  d :     0.425753
      dxz     :     0.092885
      dyz     :     0.085020
      dx2y2   :     0.101980
      dxy     :     0.096160
      f0      :     0.003511  f :     0.045896
      f+1     :     0.007148
      f-1     :     0.006513
      f+2     :     0.006164
      f-2     :     0.004028
      f+3     :     0.008902
      f-3     :     0.009630
 47 C s       :     2.791360  s :     2.791360
      pz      :     1.010186  p :     3.008717
      px      :     0.994760
      py      :     1.003770
      dz2     :     0.058461  d :     0.395158
      dxz     :     0.093725
      dyz     :     0.067634
      dx2y2   :     0.087275
      dxy     :     0.088063
      f0      :     0.005171  f :     0.043717
      f+1     :     0.005277
      f-1     :     0.005262
      f+2     :     0.005135
      f-2     :     0.005047
      f+3     :     0.009959
      f-3     :     0.007867
 48 C s       :     2.781046  s :     2.781046
      pz      :     1.024812  p :     3.012140
      px      :     0.999088
      py      :     0.988241
      dz2     :     0.063903  d :     0.426729
      dxz     :     0.066979
      dyz     :     0.086375
      dx2y2   :     0.113766
      dxy     :     0.095705
      f0      :     0.004281  f :     0.044363
      f+1     :     0.004584
      f-1     :     0.004003
      f+2     :     0.008152
      f-2     :     0.006411
      f+3     :     0.008817
      f-3     :     0.008116
 49 C s       :     2.789677  s :     2.789677
      pz      :     1.005311  p :     2.999253
      px      :     1.001809
      py      :     0.992133
      dz2     :     0.051498  d :     0.404968
      dxz     :     0.107884
      dyz     :     0.069864
      dx2y2   :     0.081550
      dxy     :     0.094172
      f0      :     0.003642  f :     0.043978
      f+1     :     0.006602
      f-1     :     0.007004
      f+2     :     0.004091
      f-2     :     0.005717
      f+3     :     0.007942
      f-3     :     0.008980
 50 H s       :     0.811146  s :     0.811146
      pz      :     0.020480  p :     0.066397
      px      :     0.016731
      py      :     0.029186
 51 H s       :     0.815773  s :     0.815773
      pz      :     0.037193  p :     0.065449
      px      :     0.014136
      py      :     0.014120
 52 H s       :     0.813112  s :     0.813112
      pz      :     0.025885  p :     0.062365
      px      :     0.022262
      py      :     0.014219
 53 H s       :     0.814458  s :     0.814458
      pz      :     0.026912  p :     0.061416
      px      :     0.013245
      py      :     0.021259
 54 H s       :     0.809487  s :     0.809487
      pz      :     0.026342  p :     0.060419
      px      :     0.018168
      py      :     0.015908
 55 H s       :     0.814201  s :     0.814201
      pz      :     0.034582  p :     0.067109
      px      :     0.017761
      py      :     0.014766
 56 H s       :     0.814385  s :     0.814385
      pz      :     0.021157  p :     0.063414
      px      :     0.013179
      py      :     0.029078
 57 H s       :     0.803267  s :     0.803267
      pz      :     0.033942  p :     0.067453
      px      :     0.013223
      py      :     0.020289
 58 H s       :     0.813668  s :     0.813668
      pz      :     0.025394  p :     0.058154
      px      :     0.018306
      py      :     0.014455
 59 H s       :     0.809399  s :     0.809399
      pz      :     0.030280  p :     0.065221
      px      :     0.020196
      py      :     0.014746
 60 C s       :     2.760594  s :     2.760594
      pz      :     0.993181  p :     2.995879
      px      :     1.004659
      py      :     0.998039
      dz2     :     0.092359  d :     0.447513
      dxz     :     0.072633
      dyz     :     0.066599
      dx2y2   :     0.117340
      dxy     :     0.098582
      f0      :     0.007806  f :     0.051517
      f+1     :     0.005047
      f-1     :     0.002694
      f+2     :     0.007986
      f-2     :     0.008482
      f+3     :     0.010742
      f-3     :     0.008761
 61 C s       :     2.787140  s :     2.787140
      pz      :     1.014540  p :     2.996184
      px      :     0.990294
      py      :     0.991350
      dz2     :     0.062663  d :     0.407282
      dxz     :     0.091441
      dyz     :     0.069538
      dx2y2   :     0.084789
      dxy     :     0.098849
      f0      :     0.004872  f :     0.043436
      f+1     :     0.005208
      f-1     :     0.005415
      f+2     :     0.004613
      f-2     :     0.007639
      f+3     :     0.008097
      f-3     :     0.007591
 62 C s       :     2.790666  s :     2.790666
      pz      :     0.996328  p :     2.996859
      px      :     1.009229
      py      :     0.991301
      dz2     :     0.057226  d :     0.409197
      dxz     :     0.088279
      dyz     :     0.083952
      dx2y2   :     0.103408
      dxy     :     0.076331
      f0      :     0.004249  f :     0.045230
      f+1     :     0.007563
      f-1     :     0.004571
      f+2     :     0.007438
      f-2     :     0.003606
      f+3     :     0.006858
      f-3     :     0.010946
 63 C s       :     2.744895  s :     2.744895
      pz      :     1.010174  p :     3.014922
      px      :     0.998648
      py      :     1.006100
      dz2     :     0.110021  d :     0.466315
      dxz     :     0.083265
      dyz     :     0.054838
      dx2y2   :     0.089754
      dxy     :     0.128438
      f0      :     0.005377  f :     0.052322
      f+1     :     0.006407
      f-1     :     0.006048
      f+2     :     0.009395
      f-2     :     0.007637
      f+3     :     0.009372
      f-3     :     0.008086
 64 C s       :     2.744097  s :     2.744097
      pz      :     1.004010  p :     2.991976
      px      :     0.989987
      py      :     0.997980
      dz2     :     0.066502  d :     0.475505
      dxz     :     0.109862
      dyz     :     0.090778
      dx2y2   :     0.085263
      dxy     :     0.123099
      f0      :     0.005435  f :     0.055152
      f+1     :     0.006755
      f-1     :     0.008864
      f+2     :     0.005124
      f-2     :     0.008671
      f+3     :     0.010468
      f-3     :     0.009834
 65 H s       :     0.810623  s :     0.810623
      pz      :     0.019366  p :     0.065719
      px      :     0.014202
      py      :     0.032151
 66 H s       :     0.809536  s :     0.809536
      pz      :     0.033423  p :     0.057844
      px      :     0.012417
      py      :     0.012005
 67 H s       :     0.812684  s :     0.812684
      pz      :     0.034513  p :     0.067032
      px      :     0.018269
      py      :     0.014250
 68 H s       :     0.814233  s :     0.814233
      pz      :     0.017939  p :     0.056062
      px      :     0.022250
      py      :     0.015873
 69 H s       :     0.812035  s :     0.812035
      pz      :     0.018592  p :     0.059436
      px      :     0.012161
      py      :     0.028683
 70 H s       :     0.812227  s :     0.812227
      pz      :     0.027883  p :     0.052961
      px      :     0.014957
      py      :     0.010122
 71 H s       :     0.809760  s :     0.809760
      pz      :     0.017928  p :     0.069315
      px      :     0.023304
      py      :     0.028083
 72 H s       :     0.807736  s :     0.807736
      pz      :     0.035572  p :     0.069037
      px      :     0.015801
      py      :     0.017664
 73 H s       :     0.811528  s :     0.811528
      pz      :     0.025319  p :     0.063326
      px      :     0.020219
      py      :     0.017788
 74 H s       :     0.813558  s :     0.813558
      pz      :     0.020191  p :     0.065045
      px      :     0.022382
      py      :     0.022472
 75 C s       :     2.747234  s :     2.747234
      pz      :     1.008594  p :     3.007536
      px      :     0.998520
      py      :     1.000422
      dz2     :     0.081974  d :     0.457814
      dxz     :     0.065640
      dyz     :     0.096561
      dx2y2   :     0.121153
      dxy     :     0.092486
      f0      :     0.004814  f :     0.052645
      f+1     :     0.004132
      f-1     :     0.010289
      f+2     :     0.007321
      f-2     :     0.006909
      f+3     :     0.009893
      f-3     :     0.009288
 76 C s       :     2.782918  s :     2.782918
      pz      :     1.012730  p :     2.997157
      px      :     0.989216
      py      :     0.995211
      dz2     :     0.093656  d :     0.401070
      dxz     :     0.065233
      dyz     :     0.054664
      dx2y2   :     0.085135
      dxy     :     0.102381
      f0      :     0.005690  f :     0.043713
      f+1     :     0.005830
      f-1     :     0.003277
      f+2     :     0.006501
      f-2     :     0.006981
      f+3     :     0.007414
      f-3     :     0.008019
 77 C s       :     2.781986  s :     2.781986
      pz      :     1.012725  p :     2.997380
      px      :     0.983983
      py      :     1.000672
      dz2     :     0.060120  d :     0.417004
      dxz     :     0.070939
      dyz     :     0.096965
      dx2y2   :     0.097631
      dxy     :     0.091350
      f0      :     0.004178  f :     0.044170
      f+1     :     0.004775
      f-1     :     0.007339
      f+2     :     0.006677
      f-2     :     0.004641
      f+3     :     0.008365
      f-3     :     0.008195
 78 C s       :     2.772805  s :     2.772805
      pz      :     1.010403  p :     3.000013
      px      :     0.990517
      py      :     0.999093
      dz2     :     0.074204  d :     0.418130
      dxz     :     0.074269
      dyz     :     0.064959
      dx2y2   :     0.100375
      dxy     :     0.104323
      f0      :     0.007937  f :     0.046711
      f+1     :     0.002932
      f-1     :     0.003516
      f+2     :     0.006649
      f-2     :     0.006278
      f+3     :     0.011333
      f-3     :     0.008066
 79 C s       :     2.753289  s :     2.753289
      pz      :     1.005476  p :     2.998507
      px      :     0.990858
      py      :     1.002173
      dz2     :     0.077095  d :     0.447732
      dxz     :     0.089870
      dyz     :     0.085326
      dx2y2   :     0.105735
      dxy     :     0.089706
      f0      :     0.004623  f :     0.051980
      f+1     :     0.009471
      f-1     :     0.006016
      f+2     :     0.008006
      f-2     :     0.005834
      f+3     :     0.009056
      f-3     :     0.008974
 80 H s       :     0.804667  s :     0.804667
      pz      :     0.030261  p :     0.064032
      px      :     0.014683
      py      :     0.019089
 81 H s       :     0.815151  s :     0.815151
      pz      :     0.020182  p :     0.070715
      px      :     0.034948
      py      :     0.015584
 82 H s       :     0.817010  s :     0.817010
      pz      :     0.014627  p :     0.060803
      px      :     0.018649
      py      :     0.027527
 83 H s       :     0.813470  s :     0.813470
      pz      :     0.035920  p :     0.066258
      px      :     0.016031
      py      :     0.014308
 84 H s       :     0.816140  s :     0.816140
      pz      :     0.030642  p :     0.066374
      px      :     0.014497
      py      :     0.021235
 85 H s       :     0.817235  s :     0.817235
      pz      :     0.018699  p :     0.061622
      px      :     0.027459
      py      :     0.015463
 86 H s       :     0.812184  s :     0.812184
      pz      :     0.035445  p :     0.064861
      px      :     0.014870
      py      :     0.014546
 87 H s       :     0.818756  s :     0.818756
      pz      :     0.020526  p :     0.065218
      px      :     0.026993
      py      :     0.017699
 88 H s       :     0.808573  s :     0.808573
      pz      :     0.034570  p :     0.070619
      px      :     0.018349
      py      :     0.017700
 89 H s       :     0.800478  s :     0.800478
      pz      :     0.022243  p :     0.063911
      px      :     0.015957
      py      :     0.025711


                      *****************************
                      * 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      6.1892     6.0000    -0.1892     4.0332     3.7124     0.3208
  1 C      6.0837     6.0000    -0.0837     3.9882     3.6687     0.3195
  2 C      6.1706     6.0000    -0.1706     4.0159     3.6892     0.3267
  3 C      6.2012     6.0000    -0.2012     4.0003     3.6699     0.3304
  4 C      6.1473     6.0000    -0.1473     3.9932     3.6721     0.3211
  5 H      0.9178     1.0000     0.0822     0.9863     0.9346     0.0517
  6 H      0.9119     1.0000     0.0881     0.9810     0.9259     0.0551
  7 H      0.9111     1.0000     0.0889     0.9857     0.9323     0.0534
  8 H      0.9753     1.0000     0.0247     1.0135     0.9554     0.0581
  9 H      0.9150     1.0000     0.0850     0.9851     0.9309     0.0541
 10 H      0.9243     1.0000     0.0757     0.9887     0.9350     0.0538
 11 H      0.9113     1.0000     0.0887     0.9808     0.9269     0.0539
 12 H      0.9155     1.0000     0.0845     0.9837     0.9301     0.0535
 13 H      0.9007     1.0000     0.0993     0.9865     0.9360     0.0506
 14 H      0.9274     1.0000     0.0726     0.9868     0.9323     0.0545
 15 C      6.1749     6.0000    -0.1749     4.0005     3.6749     0.3256
 16 C      6.1493     6.0000    -0.1493     4.0096     3.6886     0.3210
 17 C      6.2095     6.0000    -0.2095     3.9984     3.6735     0.3249
 18 C      6.1491     6.0000    -0.1491     3.9760     3.6536     0.3224
 19 C      6.1834     6.0000    -0.1834     4.0078     3.6826     0.3252
 20 H      0.9220     1.0000     0.0780     0.9886     0.9363     0.0523
 21 H      0.9031     1.0000     0.0969     0.9812     0.9279     0.0533
 22 H      0.9098     1.0000     0.0902     0.9938     0.9441     0.0497
 23 H      0.9085     1.0000     0.0915     0.9830     0.9304     0.0526
 24 H      0.8993     1.0000     0.1007     0.9816     0.9315     0.0500
 25 H      0.9166     1.0000     0.0834     0.9831     0.9321     0.0510
 26 H      0.9498     1.0000     0.0502     1.0138     0.9579     0.0558
 27 H      0.9116     1.0000     0.0884     0.9824     0.9296     0.0528
 28 H      0.9027     1.0000     0.0973     0.9817     0.9268     0.0549
 29 H      0.9119     1.0000     0.0881     0.9812     0.9275     0.0537
 30 C      6.1268     6.0000    -0.1268     4.0078     3.6882     0.3196
 31 C      6.2063     6.0000    -0.2063     3.9982     3.6690     0.3292
 32 C      6.1318     6.0000    -0.1318     3.9790     3.6524     0.3266
 33 C      6.2116     6.0000    -0.2116     4.0345     3.7002     0.3342
 34 C      6.1710     6.0000    -0.1710     3.9926     3.6675     0.3251
 35 H      0.9014     1.0000     0.0986     0.9892     0.9395     0.0497
 36 H      0.9163     1.0000     0.0837     0.9891     0.9369     0.0522
 37 H      0.9185     1.0000     0.0815     0.9901     0.9389     0.0512
 38 H      0.9168     1.0000     0.0832     0.9736     0.9184     0.0552
 39 H      0.9033     1.0000     0.0967     0.9862     0.9364     0.0498
 40 H      0.9370     1.0000     0.0630     0.9931     0.9356     0.0575
 41 H      0.9034     1.0000     0.0966     0.9808     0.9263     0.0545
 42 H      0.9235     1.0000     0.0765     0.9894     0.9360     0.0534
 43 H      0.9027     1.0000     0.0973     0.9855     0.9337     0.0518
 44 H      0.9242     1.0000     0.0758     0.9887     0.9358     0.0529
 45 C      6.1680     6.0000    -0.1680     4.0364     3.7154     0.3210
 46 C      6.1706     6.0000    -0.1706     3.9999     3.6734     0.3264
 47 C      6.1571     6.0000    -0.1571     3.9715     3.6398     0.3317
 48 C      6.1271     6.0000    -0.1271     3.9232     3.5892     0.3340
 49 C      6.1643     6.0000    -0.1643     4.0261     3.7016     0.3245
 50 H      0.9161     1.0000     0.0839     0.9904     0.9392     0.0512
 51 H      0.9074     1.0000     0.0926     0.9860     0.9353     0.0508
 52 H      0.9168     1.0000     0.0832     0.9853     0.9316     0.0536
 53 H      0.9165     1.0000     0.0835     0.9825     0.9292     0.0533
 54 H      0.9032     1.0000     0.0968     0.9894     0.9358     0.0536
 55 H      0.9219     1.0000     0.0781     0.9950     0.9426     0.0523
 56 H      0.9390     1.0000     0.0610     0.9951     0.9380     0.0571
 57 H      0.9964     1.0000     0.0036     1.0456     0.9857     0.0598
 58 H      0.9042     1.0000     0.0958     0.9842     0.9308     0.0534
 59 H      0.9078     1.0000     0.0922     0.9834     0.9312     0.0521
 60 C      6.1469     6.0000    -0.1469     3.9890     3.6734     0.3155
 61 C      6.1906     6.0000    -0.1906     4.0016     3.6736     0.3280
 62 C      6.1984     6.0000    -0.1984     3.9970     3.6664     0.3307
 63 C      6.1792     6.0000    -0.1792     3.9060     3.5852     0.3208
 64 C      6.1826     6.0000    -0.1826     4.0248     3.7096     0.3152
 65 H      0.9136     1.0000     0.0864     0.9875     0.9364     0.0510
 66 H      0.9155     1.0000     0.0845     0.9827     0.9290     0.0538
 67 H      0.8972     1.0000     0.1028     0.9818     0.9315     0.0503
 68 H      0.9063     1.0000     0.0937     0.9854     0.9299     0.0555
 69 H      0.8952     1.0000     0.1048     0.9783     0.9256     0.0527
 70 H      0.8962     1.0000     0.1038     0.9822     0.9259     0.0563
 71 H      0.9141     1.0000     0.0859     0.9824     0.9319     0.0505
 72 H      0.9037     1.0000     0.0963     0.9769     0.9231     0.0538
 73 H      0.9206     1.0000     0.0794     0.9816     0.9297     0.0518
 74 H      0.9233     1.0000     0.0767     0.9883     0.9361     0.0522
 75 C      6.1867     6.0000    -0.1867     4.0233     3.7071     0.3162
 76 C      6.1504     6.0000    -0.1504     4.0156     3.6945     0.3210
 77 C      6.1821     6.0000    -0.1821     4.0054     3.6811     0.3243
 78 C      6.1883     6.0000    -0.1883     4.0275     3.7050     0.3225
 79 C      6.0708     6.0000    -0.0708     3.9196     3.6062     0.3134
 80 H      0.9241     1.0000     0.0759     0.9842     0.9311     0.0530
 81 H      0.9204     1.0000     0.0796     0.9874     0.9372     0.0502
 82 H      0.9068     1.0000     0.0932     0.9867     0.9345     0.0522
 83 H      0.9144     1.0000     0.0856     0.9868     0.9356     0.0512
 84 H      0.9113     1.0000     0.0887     0.9830     0.9317     0.0513
 85 H      0.9195     1.0000     0.0805     0.9880     0.9343     0.0537
 86 H      0.9265     1.0000     0.0735     0.9886     0.9354     0.0532
 87 H      0.9023     1.0000     0.0977     0.9815     0.9309     0.0506
 88 H      0.9451     1.0000     0.0549     1.0069     0.9549     0.0520
 89 H      0.9534     1.0000     0.0466     1.0022     0.9468     0.0554

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9107 B(  0-C ,  4-C ) :   0.9191 B(  0-C ,  5-H ) :   0.9571 
B(  0-C ,  6-H ) :   0.9437 B(  1-C ,  2-C ) :   0.9193 B(  1-C ,  7-H ) :   0.9375 
B(  1-C ,  8-H ) :   0.9545 B(  2-C ,  3-C ) :   0.9087 B(  2-C ,  9-H ) :   0.9416 
B(  2-C , 10-H ) :   0.9454 B(  3-C ,  4-C ) :   0.9011 B(  3-C , 11-H ) :   0.9484 
B(  3-C , 12-H ) :   0.9576 B(  4-C , 13-H ) :   0.9429 B(  4-C , 14-H ) :   0.9520 
B( 15-C , 16-C ) :   0.9140 B( 15-C , 19-C ) :   0.9051 B( 15-C , 20-H ) :   0.9636 
B( 15-C , 21-H ) :   0.9371 B( 16-C , 17-C ) :   0.9014 B( 16-C , 22-H ) :   0.9499 
B( 16-C , 23-H ) :   0.9500 B( 17-C , 18-C ) :   0.8927 B( 17-C , 24-H ) :   0.9483 
B( 17-C , 25-H ) :   0.9567 B( 18-C , 19-C ) :   0.9106 B( 18-C , 26-H ) :   0.9529 
B( 18-C , 27-H ) :   0.9491 B( 19-C , 28-H ) :   0.9409 B( 19-C , 29-H ) :   0.9529 
B( 30-C , 31-C ) :   0.9126 B( 30-C , 34-C ) :   0.9144 B( 30-C , 35-H ) :   0.9450 
B( 30-C , 36-H ) :   0.9475 B( 31-C , 32-C ) :   0.8876 B( 31-C , 37-H ) :   0.9568 
B( 31-C , 38-H ) :   0.9461 B( 32-C , 33-C ) :   0.9117 B( 32-C , 39-H ) :   0.9529 
B( 32-C , 40-H ) :   0.9531 B( 33-C , 34-C ) :   0.9028 B( 33-C , 41-H ) :   0.9423 
B( 33-C , 42-H ) :   0.9622 B( 34-C , 43-H ) :   0.9445 B( 34-C , 44-H ) :   0.9577 
B( 45-C , 46-C ) :   0.9121 B( 45-C , 49-C ) :   0.9308 B( 45-C , 50-H ) :   0.9516 
B( 45-C , 51-H ) :   0.9464 B( 46-C , 47-C ) :   0.9013 B( 46-C , 52-H ) :   0.9528 
B( 46-C , 53-H ) :   0.9513 B( 47-C , 48-C ) :   0.8799 B( 47-C , 54-H ) :   0.9430 
B( 47-C , 55-H ) :   0.9488 B( 48-C , 49-C ) :   0.8823 B( 48-C , 56-H ) :   0.9515 
B( 48-C , 57-H ) :   0.9558 B( 49-C , 58-H ) :   0.9441 B( 49-C , 59-H ) :   0.9554 
B( 60-C , 61-C ) :   0.9098 B( 60-C , 64-C ) :   0.9218 B( 60-C , 65-H ) :   0.9477 
B( 60-C , 66-H ) :   0.9501 B( 61-C , 62-C ) :   0.9116 B( 61-C , 67-H ) :   0.9511 
B( 61-C , 68-H ) :   0.9469 B( 62-C , 63-C ) :   0.8799 B( 62-C , 69-H ) :   0.9436 
B( 62-C , 70-H ) :   0.9462 B( 63-C , 64-C ) :   0.8861 B( 63-C , 71-H ) :   0.9576 
B( 63-C , 72-H ) :   0.9516 B( 64-C , 73-H ) :   0.9554 B( 64-C , 74-H ) :   0.9625 
B( 75-C , 76-C ) :   0.9032 B( 75-C , 79-C ) :   0.9001 B( 75-C , 80-H ) :   0.9632 
B( 75-C , 81-H ) :   0.9561 B( 76-C , 77-C ) :   0.9159 B( 76-C , 82-H ) :   0.9463 
B( 76-C , 83-H ) :   0.9577 B( 77-C , 78-C ) :   0.9161 B( 77-C , 84-H ) :   0.9503 
B( 77-C , 85-H ) :   0.9510 B( 78-C , 79-C ) :   0.8924 B( 78-C , 86-H ) :   0.9555 
B( 78-C , 87-H ) :   0.9485 B( 79-C , 88-H ) :   0.9472 B( 79-C , 89-H ) :   0.9578 



                *******************************************
                * 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 :   -0.230795
   1 C :   -0.146998
   2 C :   -0.211370
   3 C :   -0.246330
   4 C :   -0.204576
   5 H :    0.110000
   6 H :    0.110796
   7 H :    0.114848
   8 H :    0.051238
   9 H :    0.106719
  10 H :    0.099257
  11 H :    0.112191
  12 H :    0.111188
  13 H :    0.119254
  14 H :    0.101697
  15 C :   -0.225974
  16 C :   -0.202157
  17 C :   -0.258604
  18 C :   -0.210252
  19 C :   -0.225131
  20 H :    0.105662
  21 H :    0.119525
  22 H :    0.114657
  23 H :    0.114376
  24 H :    0.124991
  25 H :    0.112101
  26 H :    0.084779
  27 H :    0.112939
  28 H :    0.120011
  29 H :    0.111732
  30 C :   -0.171124
  31 C :   -0.264929
  32 C :   -0.191063
  33 C :   -0.252744
  34 C :   -0.217680
  35 H :    0.119187
  36 H :    0.104506
  37 H :    0.117812
  38 H :    0.109353
  39 H :    0.117124
  40 H :    0.094161
  41 H :    0.117288
  42 H :    0.104170
  43 H :    0.119294
  44 H :    0.101447
  45 C :   -0.219291
  46 C :   -0.214422
  47 C :   -0.217704
  48 C :   -0.190702
  49 C :   -0.206512
  50 H :    0.109207
  51 H :    0.115152
  52 H :    0.107902
  53 H :    0.106810
  54 H :    0.126056
  55 H :    0.102104
  56 H :    0.090235
  57 H :    0.046920
  58 H :    0.116848
  59 H :    0.114359
  60 C :   -0.197680
  61 C :   -0.238803
  62 C :   -0.236182
  63 C :   -0.254656
  64 C :   -0.223217
  65 H :    0.110659
  66 H :    0.108976
  67 H :    0.123401
  68 H :    0.117917
  69 H :    0.123236
  70 H :    0.127231
  71 H :    0.111443
  72 H :    0.130506
  73 H :    0.104719
  74 H :    0.105066
  75 C :   -0.241276
  76 C :   -0.197948
  77 C :   -0.230716
  78 C :   -0.236000
  79 C :   -0.133699
  80 H :    0.105839
  81 H :    0.106706
  82 H :    0.115097
  83 H :    0.109206
  84 H :    0.112618
  85 H :    0.106341
  86 H :    0.102336
  87 H :    0.120111
  88 H :    0.077018
  89 H :    0.082213
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.280523
   1 C :   -0.272099
   2 C :   -0.267194
   3 C :   -0.269135
   4 C :   -0.274194
   5 H :    0.131119
   6 H :    0.142901
   7 H :    0.145279
   8 H :    0.138130
   9 H :    0.140861
  10 H :    0.135782
  11 H :    0.133889
  12 H :    0.128307
  13 H :    0.134194
  14 H :    0.138438
  15 C :   -0.264829
  16 C :   -0.245377
  17 C :   -0.251714
  18 C :   -0.272448
  19 C :   -0.283105
  20 H :    0.130382
  21 H :    0.132821
  22 H :    0.124673
  23 H :    0.137697
  24 H :    0.119787
  25 H :    0.123263
  26 H :    0.131267
  27 H :    0.136472
  28 H :    0.141980
  29 H :    0.141301
  30 C :   -0.251165
  31 C :   -0.284055
  32 C :   -0.265801
  33 C :   -0.266154
  34 C :   -0.257679
  35 H :    0.129970
  36 H :    0.141753
  37 H :    0.128703
  38 H :    0.135877
  39 H :    0.123695
  40 H :    0.142230
  41 H :    0.132047
  42 H :    0.125401
  43 H :    0.127582
  44 H :    0.130140
  45 C :   -0.256294
  46 C :   -0.270657
  47 C :   -0.259011
  48 C :   -0.284385
  49 C :   -0.257790
  50 H :    0.132085
  51 H :    0.128096
  52 H :    0.135172
  53 H :    0.134597
  54 H :    0.139859
  55 H :    0.127336
  56 H :    0.133112
  57 H :    0.139395
  58 H :    0.138964
  59 H :    0.134977
  60 C :   -0.275584
  61 C :   -0.254799
  62 C :   -0.262881
  63 C :   -0.298930
  64 C :   -0.286733
  65 H :    0.132807
  66 H :    0.144027
  67 H :    0.129144
  68 H :    0.141356
  69 H :    0.138619
  70 H :    0.146527
  71 H :    0.130337
  72 H :    0.132022
  73 H :    0.135234
  74 H :    0.131060
  75 C :   -0.284684
  76 C :   -0.244289
  77 C :   -0.259959
  78 C :   -0.256991
  79 C :   -0.271012
  80 H :    0.141339
  81 H :    0.122781
  82 H :    0.132667
  83 H :    0.129561
  84 H :    0.126907
  85 H :    0.132277
  86 H :    0.133727
  87 H :    0.124964
  88 H :    0.128688
  89 H :    0.145895

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.769445  s :     2.769445
      pz      :     1.016178  p :     3.014435
      px      :     1.003396
      py      :     0.994861
      dz2     :     0.048277  d :     0.446970
      dxz     :     0.067364
      dyz     :     0.110937
      dx2y2   :     0.118767
      dxy     :     0.101626
      f0      :     0.005780  f :     0.049674
      f+1     :     0.004223
      f-1     :     0.005223
      f+2     :     0.006176
      f-2     :     0.007018
      f+3     :     0.012509
      f-3     :     0.008744
  1 C s       :     2.775603  s :     2.775603
      pz      :     1.017234  p :     3.024016
      px      :     0.998695
      py      :     1.008087
      dz2     :     0.064712  d :     0.423807
      dxz     :     0.083556
      dyz     :     0.074912
      dx2y2   :     0.087918
      dxy     :     0.112709
      f0      :     0.005063  f :     0.048673
      f+1     :     0.004431
      f-1     :     0.007317
      f+2     :     0.004820
      f-2     :     0.007560
      f+3     :     0.010599
      f-3     :     0.008884
  2 C s       :     2.785546  s :     2.785546
      pz      :     1.014519  p :     3.022184
      px      :     1.001281
      py      :     1.006384
      dz2     :     0.080382  d :     0.411870
      dxz     :     0.069232
      dyz     :     0.067753
      dx2y2   :     0.103180
      dxy     :     0.091323
      f0      :     0.005978  f :     0.047594
      f+1     :     0.004242
      f-1     :     0.005047
      f+2     :     0.008179
      f-2     :     0.004917
      f+3     :     0.009514
      f-3     :     0.009716
  3 C s       :     2.785646  s :     2.785646
      pz      :     1.026431  p :     3.014586
      px      :     0.989807
      py      :     0.998348
      dz2     :     0.067736  d :     0.423308
      dxz     :     0.087064
      dyz     :     0.061787
      dx2y2   :     0.104862
      dxy     :     0.101859
      f0      :     0.004733  f :     0.045595
      f+1     :     0.006466
      f-1     :     0.004088
      f+2     :     0.007553
      f-2     :     0.005448
      f+3     :     0.007168
      f-3     :     0.010140
  4 C s       :     2.775676  s :     2.775676
      pz      :     1.009316  p :     3.024022
      px      :     1.003953
      py      :     1.010753
      dz2     :     0.075709  d :     0.425067
      dxz     :     0.080619
      dyz     :     0.074875
      dx2y2   :     0.096288
      dxy     :     0.097576
      f0      :     0.005623  f :     0.049428
      f+1     :     0.003649
      f-1     :     0.006706
      f+2     :     0.004797
      f-2     :     0.008729
      f+3     :     0.009537
      f-3     :     0.010387
  5 H s       :     0.800220  s :     0.800220
      pz      :     0.032386  p :     0.068660
      px      :     0.015497
      py      :     0.020778
  6 H s       :     0.800524  s :     0.800524
      pz      :     0.022668  p :     0.056574
      px      :     0.011485
      py      :     0.022421
  7 H s       :     0.795425  s :     0.795425
      pz      :     0.020266  p :     0.059295
      px      :     0.021129
      py      :     0.017900
  8 H s       :     0.794608  s :     0.794608
      pz      :     0.033706  p :     0.067261
      px      :     0.017702
      py      :     0.015854
  9 H s       :     0.799944  s :     0.799944
      pz      :     0.033246  p :     0.059195
      px      :     0.014026
      py      :     0.011923
 10 H s       :     0.800637  s :     0.800637
      pz      :     0.019159  p :     0.063581
      px      :     0.016295
      py      :     0.028127
 11 H s       :     0.804390  s :     0.804390
      pz      :     0.031076  p :     0.061721
      px      :     0.016612
      py      :     0.014034
 12 H s       :     0.806457  s :     0.806457
      pz      :     0.020386  p :     0.065236
      px      :     0.016092
      py      :     0.028759
 13 H s       :     0.801702  s :     0.801702
      pz      :     0.020154  p :     0.064104
      px      :     0.027750
      py      :     0.016200
 14 H s       :     0.801548  s :     0.801548
      pz      :     0.032085  p :     0.060015
      px      :     0.013587
      py      :     0.014343
 15 C s       :     2.794376  s :     2.794376
      pz      :     1.009419  p :     3.022526
      px      :     0.999277
      py      :     1.013830
      dz2     :     0.068780  d :     0.403901
      dxz     :     0.093648
      dyz     :     0.087898
      dx2y2   :     0.061897
      dxy     :     0.091677
      f0      :     0.008004  f :     0.044026
      f+1     :     0.005860
      f-1     :     0.004400
      f+2     :     0.007922
      f-2     :     0.006211
      f+3     :     0.005573
      f-3     :     0.006056
 16 C s       :     2.791458  s :     2.791458
      pz      :     1.006801  p :     3.024974
      px      :     0.998195
      py      :     1.019978
      dz2     :     0.078829  d :     0.386317
      dxz     :     0.077054
      dyz     :     0.073499
      dx2y2   :     0.074654
      dxy     :     0.082280
      f0      :     0.003614  f :     0.042627
      f+1     :     0.007406
      f-1     :     0.006575
      f+2     :     0.007603
      f-2     :     0.005354
      f+3     :     0.007742
      f-3     :     0.004332
 17 C s       :     2.779313  s :     2.779313
      pz      :     1.012179  p :     3.042457
      px      :     1.007322
      py      :     1.022956
      dz2     :     0.067640  d :     0.387620
      dxz     :     0.101123
      dyz     :     0.066358
      dx2y2   :     0.092326
      dxy     :     0.060172
      f0      :     0.006112  f :     0.042323
      f+1     :     0.006992
      f-1     :     0.004806
      f+2     :     0.006064
      f-2     :     0.006806
      f+3     :     0.005313
      f-3     :     0.006230
 18 C s       :     2.779868  s :     2.779868
      pz      :     1.001081  p :     3.030059
      px      :     1.018359
      py      :     1.010619
      dz2     :     0.084662  d :     0.416403
      dxz     :     0.072995
      dyz     :     0.078341
      dx2y2   :     0.073048
      dxy     :     0.107357
      f0      :     0.005448  f :     0.046117
      f+1     :     0.006348
      f-1     :     0.006621
      f+2     :     0.005723
      f-2     :     0.006696
      f+3     :     0.008989
      f-3     :     0.006293
 19 C s       :     2.787141  s :     2.787141
      pz      :     0.999775  p :     3.019687
      px      :     1.011078
      py      :     1.008835
      dz2     :     0.089452  d :     0.427775
      dxz     :     0.099382
      dyz     :     0.044982
      dx2y2   :     0.112427
      dxy     :     0.081532
      f0      :     0.005304  f :     0.048502
      f+1     :     0.007837
      f-1     :     0.003952
      f+2     :     0.007281
      f-2     :     0.008718
      f+3     :     0.008237
      f-3     :     0.007172
 20 H s       :     0.801992  s :     0.801992
      pz      :     0.021716  p :     0.067627
      px      :     0.017503
      py      :     0.028407
 21 H s       :     0.806943  s :     0.806943
      pz      :     0.016218  p :     0.060237
      px      :     0.026870
      py      :     0.017149
 22 H s       :     0.803933  s :     0.803933
      pz      :     0.016144  p :     0.071395
      px      :     0.020684
      py      :     0.034567
 23 H s       :     0.800776  s :     0.800776
      pz      :     0.029274  p :     0.061527
      px      :     0.012956
      py      :     0.019297
 24 H s       :     0.807569  s :     0.807569
      pz      :     0.018507  p :     0.072644
      px      :     0.018281
      py      :     0.035856
 25 H s       :     0.803279  s :     0.803279
      pz      :     0.026951  p :     0.073458
      px      :     0.028063
      py      :     0.018444
 26 H s       :     0.803074  s :     0.803074
      pz      :     0.031901  p :     0.065659
      px      :     0.015794
      py      :     0.017963
 27 H s       :     0.799633  s :     0.799633
      pz      :     0.014895  p :     0.063895
      px      :     0.024632
      py      :     0.024367
 28 H s       :     0.801250  s :     0.801250
      pz      :     0.030653  p :     0.056771
      px      :     0.014859
      py      :     0.011258
 29 H s       :     0.799456  s :     0.799456
      pz      :     0.014938  p :     0.059243
      px      :     0.012338
      py      :     0.031967
 30 C s       :     2.786826  s :     2.786826
      pz      :     0.995562  p :     3.025580
      px      :     1.016171
      py      :     1.013847
      dz2     :     0.107850  d :     0.393945
      dxz     :     0.085733
      dyz     :     0.064802
      dx2y2   :     0.070134
      dxy     :     0.065425
      f0      :     0.006724  f :     0.044814
      f+1     :     0.007760
      f-1     :     0.007816
      f+2     :     0.006840
      f-2     :     0.008120
      f+3     :     0.002273
      f-3     :     0.005279
 31 C s       :     2.776112  s :     2.776112
      pz      :     1.006955  p :     3.035254
      px      :     1.015588
      py      :     1.012711
      dz2     :     0.078449  d :     0.426097
      dxz     :     0.101988
      dyz     :     0.087085
      dx2y2   :     0.061917
      dxy     :     0.096657
      f0      :     0.007654  f :     0.046593
      f+1     :     0.007192
      f-1     :     0.006464
      f+2     :     0.005933
      f-2     :     0.007147
      f+3     :     0.005793
      f-3     :     0.006410
 32 C s       :     2.782799  s :     2.782799
      pz      :     1.007539  p :     3.029130
      px      :     1.005303
      py      :     1.016287
      dz2     :     0.104234  d :     0.408414
      dxz     :     0.077224
      dyz     :     0.083481
      dx2y2   :     0.097499
      dxy     :     0.045976
      f0      :     0.007186  f :     0.045458
      f+1     :     0.009010
      f-1     :     0.009625
      f+2     :     0.004717
      f-2     :     0.004780
      f+3     :     0.004808
      f-3     :     0.005331
 33 C s       :     2.795901  s :     2.795901
      pz      :     0.995229  p :     3.023393
      px      :     1.020183
      py      :     1.007982
      dz2     :     0.084117  d :     0.402997
      dxz     :     0.083839
      dyz     :     0.096660
      dx2y2   :     0.087145
      dxy     :     0.051237
      f0      :     0.008127  f :     0.043863
      f+1     :     0.007920
      f-1     :     0.007568
      f+2     :     0.005577
      f-2     :     0.004463
      f+3     :     0.004521
      f-3     :     0.005687
 34 C s       :     2.793658  s :     2.793658
      pz      :     0.992658  p :     3.021169
      px      :     1.012483
      py      :     1.016028
      dz2     :     0.090597  d :     0.400781
      dxz     :     0.094133
      dyz     :     0.061105
      dx2y2   :     0.059383
      dxy     :     0.095564
      f0      :     0.006846  f :     0.042071
      f+1     :     0.006311
      f-1     :     0.006113
      f+2     :     0.005174
      f-2     :     0.005379
      f+3     :     0.005963
      f-3     :     0.006285
 35 H s       :     0.801830  s :     0.801830
      pz      :     0.015745  p :     0.068200
      px      :     0.014551
      py      :     0.037904
 36 H s       :     0.794210  s :     0.794210
      pz      :     0.014636  p :     0.064036
      px      :     0.028403
      py      :     0.020998
 37 H s       :     0.799944  s :     0.799944
      pz      :     0.028453  p :     0.071353
      px      :     0.023119
      py      :     0.019781
 38 H s       :     0.802609  s :     0.802609
      pz      :     0.017441  p :     0.061514
      px      :     0.022075
      py      :     0.021998
 39 H s       :     0.805228  s :     0.805228
      pz      :     0.017567  p :     0.071077
      px      :     0.016692
      py      :     0.036818
 40 H s       :     0.797829  s :     0.797829
      pz      :     0.014552  p :     0.059940
      px      :     0.032327
      py      :     0.013062
 41 H s       :     0.810329  s :     0.810329
      pz      :     0.017062  p :     0.057624
      px      :     0.013320
      py      :     0.027243
 42 H s       :     0.807605  s :     0.807605
      pz      :     0.017253  p :     0.066995
      px      :     0.033488
      py      :     0.016254
 43 H s       :     0.808032  s :     0.808032
      pz      :     0.029782  p :     0.064386
      px      :     0.020515
      py      :     0.014089
 44 H s       :     0.800886  s :     0.800886
      pz      :     0.016067  p :     0.068974
      px      :     0.025327
      py      :     0.027579
 45 C s       :     2.789592  s :     2.789592
      pz      :     1.027344  p :     3.032268
      px      :     1.006348
      py      :     0.998577
      dz2     :     0.082485  d :     0.390662
      dxz     :     0.063467
      dyz     :     0.057588
      dx2y2   :     0.095713
      dxy     :     0.091408
      f0      :     0.006078  f :     0.043772
      f+1     :     0.003905
      f-1     :     0.002767
      f+2     :     0.008383
      f-2     :     0.006363
      f+3     :     0.007284
      f-3     :     0.008992
 46 C s       :     2.791530  s :     2.791530
      pz      :     1.018397  p :     3.017800
      px      :     0.999840
      py      :     0.999563
      dz2     :     0.047821  d :     0.415777
      dxz     :     0.089955
      dyz     :     0.082269
      dx2y2   :     0.099375
      dxy     :     0.096357
      f0      :     0.003528  f :     0.045551
      f+1     :     0.007007
      f-1     :     0.006413
      f+2     :     0.006047
      f-2     :     0.003987
      f+3     :     0.008875
      f-3     :     0.009695
 47 C s       :     2.798392  s :     2.798392
      pz      :     1.021820  p :     3.032585
      px      :     1.001967
      py      :     1.008798
      dz2     :     0.054826  d :     0.384581
      dxz     :     0.090831
      dyz     :     0.067087
      dx2y2   :     0.085296
      dxy     :     0.086541
      f0      :     0.005155  f :     0.043452
      f+1     :     0.005023
      f-1     :     0.005261
      f+2     :     0.005140
      f-2     :     0.004979
      f+3     :     0.010095
      f-3     :     0.007799
 48 C s       :     2.787804  s :     2.787804
      pz      :     1.039009  p :     3.035638
      px      :     0.999510
      py      :     0.997119
      dz2     :     0.060624  d :     0.416963
      dxz     :     0.067700
      dyz     :     0.082017
      dx2y2   :     0.112173
      dxy     :     0.094450
      f0      :     0.004150  f :     0.043980
      f+1     :     0.004592
      f-1     :     0.003894
      f+2     :     0.008004
      f-2     :     0.006439
      f+3     :     0.008894
      f-3     :     0.008006
 49 C s       :     2.795928  s :     2.795928
      pz      :     1.017143  p :     3.023554
      px      :     1.009789
      py      :     0.996622
      dz2     :     0.049981  d :     0.394589
      dxz     :     0.103334
      dyz     :     0.068256
      dx2y2   :     0.081391
      dxy     :     0.091626
      f0      :     0.003659  f :     0.043719
      f+1     :     0.006405
      f-1     :     0.006966
      f+2     :     0.004082
      f-2     :     0.005629
      f+3     :     0.007952
      f-3     :     0.009026
 50 H s       :     0.800305  s :     0.800305
      pz      :     0.020841  p :     0.067610
      px      :     0.017341
      py      :     0.029428
 51 H s       :     0.805280  s :     0.805280
      pz      :     0.037106  p :     0.066624
      px      :     0.014772
      py      :     0.014746
 52 H s       :     0.801242  s :     0.801242
      pz      :     0.026094  p :     0.063586
      px      :     0.022682
      py      :     0.014810
 53 H s       :     0.802767  s :     0.802767
      pz      :     0.027075  p :     0.062636
      px      :     0.013857
      py      :     0.021704
 54 H s       :     0.798717  s :     0.798717
      pz      :     0.026297  p :     0.061424
      px      :     0.018680
      py      :     0.016447
 55 H s       :     0.804437  s :     0.804437
      pz      :     0.034369  p :     0.068227
      px      :     0.018425
      py      :     0.015433
 56 H s       :     0.801932  s :     0.801932
      pz      :     0.021712  p :     0.064956
      px      :     0.013861
      py      :     0.029382
 57 H s       :     0.792094  s :     0.792094
      pz      :     0.034067  p :     0.068511
      px      :     0.013962
      py      :     0.020482
 58 H s       :     0.801860  s :     0.801860
      pz      :     0.025451  p :     0.059176
      px      :     0.018773
      py      :     0.014952
 59 H s       :     0.798682  s :     0.798682
      pz      :     0.030252  p :     0.066342
      px      :     0.020744
      py      :     0.015346
 60 C s       :     2.766165  s :     2.766165
      pz      :     1.007493  p :     3.020427
      px      :     1.006714
      py      :     1.006221
      dz2     :     0.087370  d :     0.437721
      dxz     :     0.073617
      dyz     :     0.064438
      dx2y2   :     0.116230
      dxy     :     0.096066
      f0      :     0.007539  f :     0.051271
      f+1     :     0.005117
      f-1     :     0.002707
      f+2     :     0.007859
      f-2     :     0.008531
      f+3     :     0.010960
      f-3     :     0.008558
 61 C s       :     2.793445  s :     2.793445
      pz      :     1.026260  p :     3.020921
      px      :     0.997609
      py      :     0.997053
      dz2     :     0.060459  d :     0.397263
      dxz     :     0.089061
      dyz     :     0.067492
      dx2y2   :     0.084368
      dxy     :     0.095883
      f0      :     0.004813  f :     0.043170
      f+1     :     0.005070
      f-1     :     0.005449
      f+2     :     0.004581
      f-2     :     0.007573
      f+3     :     0.008185
      f-3     :     0.007499
 62 C s       :     2.797175  s :     2.797175
      pz      :     1.008836  p :     3.021541
      px      :     1.014117
      py      :     0.998589
      dz2     :     0.056105  d :     0.399111
      dxz     :     0.086224
      dyz     :     0.079946
      dx2y2   :     0.100093
      dxy     :     0.076743
      f0      :     0.004214  f :     0.045054
      f+1     :     0.007423
      f-1     :     0.004608
      f+2     :     0.007332
      f-2     :     0.003606
      f+3     :     0.006843
      f-3     :     0.011028
 63 C s       :     2.750866  s :     2.750866
      pz      :     1.021396  p :     3.038413
      px      :     1.002218
      py      :     1.014799
      dz2     :     0.106508  d :     0.457686
      dxz     :     0.083606
      dyz     :     0.053120
      dx2y2   :     0.088901
      dxy     :     0.125549
      f0      :     0.005193  f :     0.051965
      f+1     :     0.006360
      f-1     :     0.006082
      f+2     :     0.009466
      f-2     :     0.007547
      f+3     :     0.009183
      f-3     :     0.008135
 64 C s       :     2.749524  s :     2.749524
      pz      :     1.015627  p :     3.015581
      px      :     0.996900
      py      :     1.003054
      dz2     :     0.067023  d :     0.466753
      dxz     :     0.106751
      dyz     :     0.087453
      dx2y2   :     0.086486
      dxy     :     0.119040
      f0      :     0.005377  f :     0.054875
      f+1     :     0.006741
      f-1     :     0.008837
      f+2     :     0.005196
      f-2     :     0.008424
      f+3     :     0.010476
      f-3     :     0.009824
 65 H s       :     0.800201  s :     0.800201
      pz      :     0.019862  p :     0.066992
      px      :     0.014876
      py      :     0.032254
 66 H s       :     0.796804  s :     0.796804
      pz      :     0.033481  p :     0.059168
      px      :     0.013044
      py      :     0.012643
 67 H s       :     0.802668  s :     0.802668
      pz      :     0.034427  p :     0.068188
      px      :     0.018819
      py      :     0.014942
 68 H s       :     0.801475  s :     0.801475
      pz      :     0.018302  p :     0.057169
      px      :     0.022547
      py      :     0.016321
 69 H s       :     0.800955  s :     0.800955
      pz      :     0.018991  p :     0.060426
      px      :     0.012745
      py      :     0.028690
 70 H s       :     0.799555  s :     0.799555
      pz      :     0.027803  p :     0.053918
      px      :     0.015445
      py      :     0.010670
 71 H s       :     0.798645  s :     0.798645
      pz      :     0.018623  p :     0.071018
      px      :     0.023808
      py      :     0.028587
 72 H s       :     0.797384  s :     0.797384
      pz      :     0.035774  p :     0.070594
      px      :     0.016480
      py      :     0.018340
 73 H s       :     0.799929  s :     0.799929
      pz      :     0.025783  p :     0.064837
      px      :     0.020711
      py      :     0.018343
 74 H s       :     0.802332  s :     0.802332
      pz      :     0.020789  p :     0.066607
      px      :     0.022899
      py      :     0.022919
 75 C s       :     2.752747  s :     2.752747
      pz      :     1.021098  p :     3.031424
      px      :     1.006402
      py      :     1.003925
      dz2     :     0.079823  d :     0.448164
      dxz     :     0.063358
      dyz     :     0.094360
      dx2y2   :     0.119469
      dxy     :     0.091153
      f0      :     0.004752  f :     0.052348
      f+1     :     0.004184
      f-1     :     0.010091
      f+2     :     0.007278
      f-2     :     0.006869
      f+3     :     0.009734
      f-3     :     0.009441
 76 C s       :     2.789011  s :     2.789011
      pz      :     1.024685  p :     3.020668
      px      :     0.994493
      py      :     1.001490
      dz2     :     0.089909  d :     0.391100
      dxz     :     0.062900
      dyz     :     0.054870
      dx2y2   :     0.084211
      dxy     :     0.099210
      f0      :     0.005518  f :     0.043510
      f+1     :     0.005823
      f-1     :     0.003275
      f+2     :     0.006468
      f-2     :     0.007015
      f+3     :     0.007255
      f-3     :     0.008156
 77 C s       :     2.787733  s :     2.787733
      pz      :     1.025033  p :     3.021256
      px      :     0.991393
      py      :     1.004830
      dz2     :     0.058975  d :     0.407108
      dxz     :     0.067307
      dyz     :     0.095312
      dx2y2   :     0.094638
      dxy     :     0.090875
      f0      :     0.004149  f :     0.043862
      f+1     :     0.004803
      f-1     :     0.007172
      f+2     :     0.006594
      f-2     :     0.004623
      f+3     :     0.008355
      f-3     :     0.008166
 78 C s       :     2.778663  s :     2.778663
      pz      :     1.025299  p :     3.023359
      px      :     0.994880
      py      :     1.003180
      dz2     :     0.069155  d :     0.408510
      dxz     :     0.072749
      dyz     :     0.065504
      dx2y2   :     0.097730
      dxy     :     0.103371
      f0      :     0.007728  f :     0.046459
      f+1     :     0.002871
      f-1     :     0.003542
      f+2     :     0.006684
      f-2     :     0.006192
      f+3     :     0.011510
      f-3     :     0.007932
 79 C s       :     2.759316  s :     2.759316
      pz      :     1.015696  p :     3.021908
      px      :     0.994370
      py      :     1.011842
      dz2     :     0.075323  d :     0.438126
      dxz     :     0.088919
      dyz     :     0.081418
      dx2y2   :     0.104057
      dxy     :     0.088408
      f0      :     0.004562  f :     0.051663
      f+1     :     0.009327
      f-1     :     0.006017
      f+2     :     0.007937
      f-2     :     0.005788
      f+3     :     0.009087
      f-3     :     0.008945
 80 H s       :     0.793134  s :     0.793134
      pz      :     0.030572  p :     0.065527
      px      :     0.015349
      py      :     0.019606
 81 H s       :     0.804979  s :     0.804979
      pz      :     0.020799  p :     0.072240
      px      :     0.035107
      py      :     0.016334
 82 H s       :     0.805394  s :     0.805394
      pz      :     0.015151  p :     0.061939
      px      :     0.019068
      py      :     0.027720
 83 H s       :     0.802984  s :     0.802984
      pz      :     0.035902  p :     0.067455
      px      :     0.016588
      py      :     0.014965
 84 H s       :     0.805510  s :     0.805510
      pz      :     0.030827  p :     0.067582
      px      :     0.015104
      py      :     0.021651
 85 H s       :     0.804787  s :     0.804787
      pz      :     0.019178  p :     0.062936
      px      :     0.027720
      py      :     0.016039
 86 H s       :     0.800053  s :     0.800053
      pz      :     0.035528  p :     0.066220
      px      :     0.015491
      py      :     0.015201
 87 H s       :     0.808636  s :     0.808636
      pz      :     0.021005  p :     0.066400
      px      :     0.027170
      py      :     0.018225
 88 H s       :     0.799285  s :     0.799285
      pz      :     0.034588  p :     0.072027
      px      :     0.018974
      py      :     0.018464
 89 H s       :     0.788793  s :     0.788793
      pz      :     0.022535  p :     0.065312
      px      :     0.016476
      py      :     0.026301


                      *****************************
                      * 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      6.2308     6.0000    -0.2308     4.0032     3.6871     0.3161
  1 C      6.1470     6.0000    -0.1470     3.9869     3.6720     0.3149
  2 C      6.2114     6.0000    -0.2114     3.9983     3.6765     0.3218
  3 C      6.2463     6.0000    -0.2463     3.9698     3.6437     0.3261
  4 C      6.2046     6.0000    -0.2046     3.9823     3.6656     0.3167
  5 H      0.8900     1.0000     0.1100     0.9781     0.9276     0.0504
  6 H      0.8892     1.0000     0.1108     0.9740     0.9199     0.0541
  7 H      0.8852     1.0000     0.1148     0.9773     0.9253     0.0520
  8 H      0.9488     1.0000     0.0512     1.0111     0.9544     0.0567
  9 H      0.8933     1.0000     0.1067     0.9782     0.9251     0.0530
 10 H      0.9007     1.0000     0.0993     0.9863     0.9338     0.0525
 11 H      0.8878     1.0000     0.1122     0.9732     0.9204     0.0529
 12 H      0.8888     1.0000     0.1112     0.9760     0.9237     0.0522
 13 H      0.8807     1.0000     0.1193     0.9791     0.9295     0.0496
 14 H      0.8983     1.0000     0.1017     0.9798     0.9265     0.0533
 15 C      6.2260     6.0000    -0.2260     3.9769     3.6554     0.3216
 16 C      6.2022     6.0000    -0.2022     3.9940     3.6769     0.3171
 17 C      6.2586     6.0000    -0.2586     3.9852     3.6644     0.3208
 18 C      6.2103     6.0000    -0.2103     3.9661     3.6480     0.3181
 19 C      6.2251     6.0000    -0.2251     3.9873     3.6668     0.3205
 20 H      0.8943     1.0000     0.1057     0.9785     0.9273     0.0512
 21 H      0.8805     1.0000     0.1195     0.9754     0.9231     0.0522
 22 H      0.8853     1.0000     0.1147     0.9849     0.9362     0.0487
 23 H      0.8856     1.0000     0.1144     0.9760     0.9243     0.0517
 24 H      0.8750     1.0000     0.1250     0.9757     0.9268     0.0489
 25 H      0.8879     1.0000     0.1121     0.9725     0.9227     0.0498
 26 H      0.9152     1.0000     0.0848     1.0049     0.9507     0.0542
 27 H      0.8871     1.0000     0.1129     0.9739     0.9223     0.0517
 28 H      0.8800     1.0000     0.1200     0.9759     0.9221     0.0538
 29 H      0.8883     1.0000     0.1117     0.9744     0.9217     0.0527
 30 C      6.1711     6.0000    -0.1711     3.9932     3.6780     0.3151
 31 C      6.2649     6.0000    -0.2649     3.9997     3.6754     0.3244
 32 C      6.1911     6.0000    -0.1911     3.9714     3.6492     0.3222
 33 C      6.2527     6.0000    -0.2527     4.0068     3.6772     0.3295
 34 C      6.2177     6.0000    -0.2177     3.9730     3.6519     0.3211
 35 H      0.8808     1.0000     0.1192     0.9826     0.9339     0.0487
 36 H      0.8955     1.0000     0.1045     0.9812     0.9299     0.0513
 37 H      0.8822     1.0000     0.1178     0.9762     0.9265     0.0497
 38 H      0.8906     1.0000     0.1094     0.9680     0.9141     0.0539
 39 H      0.8829     1.0000     0.1171     0.9797     0.9309     0.0487
 40 H      0.9058     1.0000     0.0942     0.9844     0.9285     0.0559
 41 H      0.8827     1.0000     0.1173     0.9734     0.9198     0.0536
 42 H      0.8958     1.0000     0.1042     0.9824     0.9303     0.0521
 43 H      0.8807     1.0000     0.1193     0.9771     0.9263     0.0508
 44 H      0.8986     1.0000     0.1014     0.9802     0.9285     0.0518
 45 C      6.2193     6.0000    -0.2193     4.0163     3.6993     0.3170
 46 C      6.2144     6.0000    -0.2144     3.9753     3.6534     0.3219
 47 C      6.2177     6.0000    -0.2177     3.9607     3.6333     0.3274
 48 C      6.1907     6.0000    -0.1907     3.9227     3.5935     0.3292
 49 C      6.2065     6.0000    -0.2065     4.0096     3.6895     0.3200
 50 H      0.8908     1.0000     0.1092     0.9817     0.9316     0.0501
 51 H      0.8848     1.0000     0.1152     0.9790     0.9292     0.0498
 52 H      0.8921     1.0000     0.1079     0.9789     0.9264     0.0525
 53 H      0.8932     1.0000     0.1068     0.9768     0.9245     0.0523
 54 H      0.8739     1.0000     0.1261     0.9798     0.9276     0.0522
 55 H      0.8979     1.0000     0.1021     0.9909     0.9398     0.0511
 56 H      0.9098     1.0000     0.0902     0.9856     0.9301     0.0555
 57 H      0.9531     1.0000     0.0469     1.0328     0.9748     0.0580
 58 H      0.8832     1.0000     0.1168     0.9775     0.9252     0.0524
 59 H      0.8856     1.0000     0.1144     0.9769     0.9257     0.0511
 60 C      6.1977     6.0000    -0.1977     3.9755     3.6643     0.3112
 61 C      6.2388     6.0000    -0.2388     3.9983     3.6746     0.3237
 62 C      6.2362     6.0000    -0.2362     3.9871     3.6613     0.3258
 63 C      6.2547     6.0000    -0.2547     3.9132     3.5966     0.3167
 64 C      6.2232     6.0000    -0.2232     3.9814     3.6706     0.3108
 65 H      0.8893     1.0000     0.1107     0.9807     0.9308     0.0500
 66 H      0.8910     1.0000     0.1090     0.9749     0.9222     0.0527
 67 H      0.8766     1.0000     0.1234     0.9752     0.9259     0.0493
 68 H      0.8821     1.0000     0.1179     0.9771     0.9227     0.0544
 69 H      0.8768     1.0000     0.1232     0.9724     0.9206     0.0518
 70 H      0.8728     1.0000     0.1272     0.9750     0.9198     0.0552
 71 H      0.8886     1.0000     0.1114     0.9767     0.9275     0.0491
 72 H      0.8695     1.0000     0.1305     0.9683     0.9162     0.0521
 73 H      0.8953     1.0000     0.1047     0.9737     0.9230     0.0508
 74 H      0.8949     1.0000     0.1051     0.9828     0.9319     0.0509
 75 C      6.2413     6.0000    -0.2413     4.0076     3.6958     0.3118
 76 C      6.1979     6.0000    -0.1979     3.9949     3.6777     0.3172
 77 C      6.2307     6.0000    -0.2307     3.9893     3.6692     0.3201
 78 C      6.2360     6.0000    -0.2360     4.0037     3.6853     0.3184
 79 C      6.1337     6.0000    -0.1337     3.9144     3.6053     0.3091
 80 H      0.8942     1.0000     0.1058     0.9756     0.9239     0.0517
 81 H      0.8933     1.0000     0.1067     0.9830     0.9340     0.0490
 82 H      0.8849     1.0000     0.1151     0.9794     0.9281     0.0513
 83 H      0.8908     1.0000     0.1092     0.9787     0.9285     0.0502
 84 H      0.8874     1.0000     0.1126     0.9755     0.9252     0.0503
 85 H      0.8937     1.0000     0.1063     0.9785     0.9258     0.0526
 86 H      0.8977     1.0000     0.1023     0.9793     0.9274     0.0520
 87 H      0.8799     1.0000     0.1201     0.9757     0.9262     0.0496
 88 H      0.9230     1.0000     0.0770     1.0041     0.9533     0.0508
 89 H      0.9178     1.0000     0.0822     0.9886     0.9348     0.0538

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9214 B(  0-C ,  4-C ) :   0.9281 B(  0-C ,  5-H ) :   0.9434 
B(  0-C ,  6-H ) :   0.9253 B(  1-C ,  2-C ) :   0.9316 B(  1-C ,  7-H ) :   0.9218 
B(  1-C ,  8-H ) :   0.9435 B(  2-C ,  3-C ) :   0.9141 B(  2-C ,  9-H ) :   0.9276 
B(  2-C , 10-H ) :   0.9321 B(  3-C ,  4-C ) :   0.9075 B(  3-C , 11-H ) :   0.9315 
B(  3-C , 12-H ) :   0.9434 B(  4-C , 13-H ) :   0.9283 B(  4-C , 14-H ) :   0.9373 
B( 15-C , 16-C ) :   0.9196 B( 15-C , 19-C ) :   0.9102 B( 15-C , 20-H ) :   0.9512 
B( 15-C , 21-H ) :   0.9245 B( 16-C , 17-C ) :   0.9093 B( 16-C , 22-H ) :   0.9388 
B( 16-C , 23-H ) :   0.9377 B( 17-C , 18-C ) :   0.8983 B( 17-C , 24-H ) :   0.9380 
B( 17-C , 25-H ) :   0.9433 B( 18-C , 19-C ) :   0.9252 B( 18-C , 26-H ) :   0.9398 
B( 18-C , 27-H ) :   0.9346 B( 19-C , 28-H ) :   0.9251 B( 19-C , 29-H ) :   0.9401 
B( 30-C , 31-C ) :   0.9251 B( 30-C , 34-C ) :   0.9218 B( 30-C , 35-H ) :   0.9335 
B( 30-C , 36-H ) :   0.9309 B( 31-C , 32-C ) :   0.9017 B( 31-C , 37-H ) :   0.9416 
B( 31-C , 38-H ) :   0.9283 B( 32-C , 33-C ) :   0.9182 B( 32-C , 39-H ) :   0.9378 
B( 32-C , 40-H ) :   0.9390 B( 33-C , 34-C ) :   0.9091 B( 33-C , 41-H ) :   0.9247 
B( 33-C , 42-H ) :   0.9479 B( 34-C , 43-H ) :   0.9309 B( 34-C , 44-H ) :   0.9436 
B( 45-C , 46-C ) :   0.9211 B( 45-C , 49-C ) :   0.9338 B( 45-C , 50-H ) :   0.9401 
B( 45-C , 51-H ) :   0.9345 B( 46-C , 47-C ) :   0.9080 B( 46-C , 52-H ) :   0.9387 
B( 46-C , 53-H ) :   0.9383 B( 47-C , 48-C ) :   0.8882 B( 47-C , 54-H ) :   0.9299 
B( 47-C , 55-H ) :   0.9372 B( 48-C , 49-C ) :   0.9009 B( 48-C , 56-H ) :   0.9331 
B( 48-C , 57-H ) :   0.9411 B( 49-C , 58-H ) :   0.9292 B( 49-C , 59-H ) :   0.9414 
B( 60-C , 61-C ) :   0.9253 B( 60-C , 64-C ) :   0.9247 B( 60-C , 65-H ) :   0.9360 
B( 60-C , 66-H ) :   0.9343 B( 61-C , 62-C ) :   0.9229 B( 61-C , 67-H ) :   0.9378 
B( 61-C , 68-H ) :   0.9307 B( 62-C , 63-C ) :   0.8961 B( 62-C , 69-H ) :   0.9282 
B( 62-C , 70-H ) :   0.9297 B( 63-C , 64-C ) :   0.8909 B( 63-C , 71-H ) :   0.9423 
B( 63-C , 72-H ) :   0.9398 B( 64-C , 73-H ) :   0.9386 B( 64-C , 74-H ) :   0.9472 
B( 75-C , 76-C ) :   0.9108 B( 75-C , 79-C ) :   0.9128 B( 75-C , 80-H ) :   0.9494 
B( 75-C , 81-H ) :   0.9424 B( 76-C , 77-C ) :   0.9230 B( 76-C , 82-H ) :   0.9324 
B( 76-C , 83-H ) :   0.9436 B( 77-C , 78-C ) :   0.9247 B( 77-C , 84-H ) :   0.9382 
B( 77-C , 85-H ) :   0.9360 B( 78-C , 79-C ) :   0.8996 B( 78-C , 86-H ) :   0.9410 
B( 78-C , 87-H ) :   0.9367 B( 79-C , 88-H ) :   0.9348 B( 79-C , 89-H ) :   0.9475 



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

Total time                : 1848.542 sec
Integral trafo            :   18.670 sec (  1.0%)
FC preparation            :   38.822 sec (  2.1%)
I/O of integrals          :    0.548 sec (  0.0%)
K(i,j) Operators          :  102.084 sec (  5.5%)
T(i,j) pair energies      :    9.466 sec (  0.5%)
V-calculation             :    0.126 sec (  0.0%)
V**(-1/2)                 :    0.809 sec (  0.0%)
Gamma(ia|P)               :   93.649 sec (  5.1%)
Gamma-Trafo               :    6.750 sec (  0.4%)
D(virtual)                :    2.814 sec (  0.2%)
D(internal)               :  233.154 sec ( 12.6%)
W(virtual)                :    5.622 sec (  0.3%)
W(internal)               :  496.243 sec ( 26.8%)
L(virtual)                :  111.506 sec (  6.0%)
L(internal)               :    3.370 sec (  0.2%)
G(D)                      :   25.107 sec (  1.4%)
G(Z)                      :   25.987 sec (  1.4%)
Z-Vector Solution         :   63.928 sec (  3.5%)
3-Index Derivative        :  134.669 sec (  7.3%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   28.192 sec (  1.5%)
Separable Gradient (COSX) :  198.566 sec ( 10.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.272913582 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00243611   0.04764664   0.02191650
  1:  -0.01602290   0.00752460   0.00587170
  2:   0.02566316  -0.00817960   0.02639562
  3:   0.02901342  -0.02595752   0.01874370
  4:  -0.00003130  -0.03079855  -0.01228201
  5:  -0.00369395   0.01312228  -0.01211066
  6:  -0.00541705  -0.02192083  -0.01657902
  7:   0.00892135  -0.01109414  -0.02249039
  8:  -0.00750115   0.01103779   0.00130968
  9:   0.00044615  -0.00716748  -0.02481434
 10:  -0.00743534   0.01492944   0.01022884
 11:  -0.01034070   0.00291258  -0.01060844
 12:  -0.00235359  -0.00035441   0.00114338
 13:  -0.00466032   0.00164687  -0.00543553
 14:  -0.00223314   0.00788423   0.01980605
 15:   0.01167257   0.01125377  -0.00684433
 16:  -0.01207759  -0.02309663   0.02239080
 17:   0.01639739  -0.04265918   0.00493215
 18:  -0.02759049   0.00763754  -0.00239937
 19:   0.03478405  -0.01398017   0.01311925
 20:   0.01278256   0.00003906  -0.00482486
 21:  -0.02149423  -0.00626955  -0.00679317
 22:   0.01475340   0.01503854  -0.00902710
 23:  -0.00382795   0.01492125   0.01228670
 24:   0.01365157   0.02449489   0.01510732
 25:  -0.02151781  -0.01366711  -0.01948717
 26:  -0.00026328   0.00253064  -0.00425233
 27:  -0.00071577   0.00893601  -0.00097894
 28:  -0.01467357  -0.00418445  -0.02812217
 29:  -0.00390165   0.01910242   0.01579464
 30:   0.02643748   0.04291181  -0.02336599
 31:   0.02489994   0.00316043   0.00535951
 32:   0.04152374  -0.02134788  -0.02355564
 33:  -0.01916864   0.00550197  -0.01598825
 34:   0.00095824  -0.00060291  -0.00029938
 35:  -0.01316478  -0.00642321  -0.00506956
 36:  -0.00388378  -0.01640479   0.00776520
 37:  -0.01140205   0.00404545   0.01739798
 38:  -0.01607755   0.00611805  -0.01429596
 39:  -0.00693447   0.01396579   0.01690094
 40:  -0.02237163   0.01343402   0.00597839
 41:  -0.00446932  -0.02488368   0.02248524
 42:   0.00107264  -0.00117727   0.00243827
 43:   0.00151149  -0.00247268   0.00757537
 44:   0.00279547  -0.01352078  -0.00629691
 45:   0.01210919  -0.02378667   0.01671494
 46:   0.02236908  -0.00235386   0.00518531
 47:  -0.04071959   0.00389441  -0.02028959
 48:   0.00995368  -0.04408419  -0.01724145
 49:   0.00435809   0.01518283  -0.01005009
 50:  -0.01269655   0.00479903  -0.00431302
 51:  -0.00584872  -0.00028670  -0.00187627
 52:  -0.00788260   0.01611754   0.00964894
 53:   0.00408666  -0.00202284  -0.01485306
 54:  -0.00832053  -0.00215212   0.02698887
 55:   0.01335924  -0.00530827  -0.00298447
 56:   0.00891642   0.00885208  -0.00636780
 57:  -0.00118393   0.02322699   0.00143593
 58:   0.01126507   0.00375232   0.02541927
 59:  -0.01201550   0.00646122  -0.00894349
 60:  -0.01407889   0.00617780   0.03876741
 61:  -0.03043405   0.01189161  -0.03179207
 62:  -0.01368463  -0.00790494  -0.01605234
 63:   0.02734205  -0.00369507  -0.01758519
 64:   0.02840281  -0.00994040   0.01112808
 65:  -0.01416800   0.00870085  -0.00136381
 66:  -0.00224651   0.00607130  -0.02032014
 67:  -0.00740829  -0.01169015   0.00339187
 68:   0.02318201  -0.01103897   0.01651512
 69:  -0.00366742   0.02114287  -0.00691505
 70:   0.01123414   0.01108175   0.04007069
 71:   0.00707095  -0.02754508   0.00390418
 72:  -0.01201889  -0.00025721  -0.01799972
 73:  -0.00236109   0.00321137   0.00902266
 74:   0.00612810  -0.00023962  -0.01050219
 75:   0.00277454  -0.01045243   0.03221253
 76:  -0.01742446  -0.00376592  -0.01659778
 77:  -0.01089586  -0.01255487   0.02285666
 78:   0.02332865  -0.01738482  -0.02506622
 79:  -0.05167709   0.02502395   0.01624563
 80:   0.00467925  -0.00962111   0.00876784
 81:   0.02425603  -0.00888596  -0.01454534
 82:  -0.00708975   0.01401262   0.00112620
 83:  -0.00003745  -0.00161177   0.00697371
 84:   0.00379460  -0.00022460  -0.00766751
 85:   0.01142018  -0.00177303  -0.00137047
 86:  -0.00881054   0.00169954  -0.00116922
 87:   0.00404816   0.00070793   0.00731426
 88:   0.00694742   0.00885256  -0.01205441
 89:   0.01217443   0.01373864  -0.01434178

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.257774
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1574.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.272913581824
-------------------------   --------------------


                            ***************************************
                            *     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  = (50.632028, 28.917913 38.724721)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.92878      -0.61461      -0.04518
Nuclear contribution   :     -1.01221       0.57037       0.08033
                        -----------------------------------------
Total Dipole Moment    :     -0.08343      -0.04424       0.03515
                        -----------------------------------------
Magnitude (a.u.)       :      0.10076
Magnitude (Debye)      :      0.25611



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004432     0.002384     0.002243 
Rotational constants in MHz :   132.873052    71.474985    67.249213 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.068671     0.058061    -0.045450 
x,y,z [Debye]:     0.174547     0.147580    -0.115524 

 

                         *** 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  = (50.632028, 28.917913 38.724721)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.92667      -0.61559      -0.04471
Nuclear contribution   :     -1.01221       0.57037       0.08033
                        -----------------------------------------
Total Dipole Moment    :     -0.08554      -0.04521       0.03562
                        -----------------------------------------
Magnitude (a.u.)       :      0.10310
Magnitude (Debye)      :      0.26206



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004432     0.002384     0.002243 
Rotational constants in MHz :   132.873052    71.474985    67.249213 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.070174     0.059248    -0.046853 
x,y,z [Debye]:     0.178369     0.150597    -0.119091 

 

                           *** 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  = (50.632028, 28.917913 38.724721)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.91413      -0.60601      -0.04735
Nuclear contribution   :     -1.01221       0.57037       0.08033
                        -----------------------------------------
Total Dipole Moment    :     -0.09808      -0.03564       0.03299
                        -----------------------------------------
Magnitude (a.u.)       :      0.10945
Magnitude (Debye)      :      0.27819



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004432     0.002384     0.002243 
Rotational constants in MHz :   132.873052    71.474985    67.249213 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.079973     0.050025    -0.055500 
x,y,z [Debye]:     0.203276     0.127154    -0.141069 

 

Timings for individual modules:

Sum of individual times         ...     2123.497 sec (=  35.392 min)
GTO integral calculation        ...        5.981 sec (=   0.100 min)   0.3 %
SCF iterations                  ...      264.725 sec (=   4.412 min)  12.5 %
MP2 module                      ...     1852.791 sec (=  30.880 min)  87.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 30 seconds 368 msec
