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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  16.87  14.88  19.51  #1
| 14>   C  15.57  14.24  20.03  #2
| 15>   C  15.87  12.84  20.58  #3
| 16>   C  17.4  12.58  20.45  #4
| 17>   C  18.01  13.92  19.84  #5
| 18>   H  16.91  15.9  19.92  #6
| 19>   H  16.71  14.96  18.46  #7
| 20>   H  14.79  14.31  19.33  #8
| 21>   H  15.17  14.9  20.81  #9
| 22>   H  15.26  12.16  20.03  #10
| 23>   H  15.57  12.66  21.61  #11
| 24>   H  17.68  11.81  19.73  #12
| 25>   H  17.9  12.43  21.37  #13
| 26>   H  18.62  13.65  18.96  #14
| 27>   H  18.67  14.43  20.54  #15
| 28>   C  19.82  16.64  16.12  #16
| 29>   C  18.64  16.04  16.87  #17
| 30>   C  17.64  17.3  17.2  #18
| 31>   C  18.3  18.55  16.68  #19
| 32>   C  19.48  18.08  15.77  #20
| 33>   H  20.12  16.05  15.27  #21
| 34>   H  20.74  16.67  16.76  #22
| 35>   H  19.07  15.62  17.74  #23
| 36>   H  18.21  15.29  16.18  #24
| 37>   H  17.4  17.37  18.26  #25
| 38>   H  16.61  17.2  16.76  #26
| 39>   H  18.75  19  17.57  #27
| 40>   H  17.69  19.34  16.19  #28
| 41>   H  20.27  18.75  15.92  #29
| 42>   H  19.26  18.25  14.71  #30
| 43>   C  20.74  18.67  19.54  #31
| 44>   C  19.73  17.54  19.94  #32
| 45>   C  20.5  16.69  20.92  #33
| 46>   C  21.89  17.27  21.15  #34
| 47>   C  22.13  18.49  20.21  #35
| 48>   H  20.25  19.62  19.67  #36
| 49>   H  20.94  18.62  18.42  #37
| 50>   H  19.48  16.91  19.09  #38
| 51>   H  18.86  17.99  20.45  #39
| 52>   H  20.56  15.67  20.48  #40
| 53>   H  19.95  16.39  21.83  #41
| 54>   H  22.71  16.46  21.06  #42
| 55>   H  22.02  17.48  22.2  #43
| 56>   H  22.87  18.25  19.47  #44
| 57>   H  22.37  19.3  20.91  #45
| 58>   C  21.72  17.42  25.23  #46
| 59>   C  20.26  17.07  25.49  #47
| 60>   C  19.47  18.36  25.4  #48
| 61>   C  20.52  19.49  25.6  #49
| 62>   C  21.94  18.95  25.34  #50
| 63>   H  21.99  16.95  24.3  #51
| 64>   H  22.27  16.91  26.04  #52
| 65>   H  20.25  16.73  26.52  #53
| 66>   H  19.76  16.19  24.97  #54
| 67>   H  18.71  18.34  26.24  #55
| 68>   H  19.02  18.39  24.38  #56
| 69>   H  20.49  19.97  26.57  #57
| 70>   H  20.37  20.23  24.87  #58
| 71>   H  22.65  19.11  26.13  #59
| 72>   H  22.32  19.52  24.43  #60
| 73>   C  25.82  17.74  22  #61
| 74>   C  25.69  17.65  23.53  #62
| 75>   C  27.1  17.41  24.18  #63
| 76>   C  28.04  17.15  23  #64
| 77>   C  27.34  17.58  21.69  #65
| 78>   H  25.35  18.61  21.53  #66
| 79>   H  25.38  16.78  21.64  #67
| 80>   H  24.94  16.87  23.88  #68
| 81>   H  25.31  18.61  23.82  #69
| 82>   H  27.03  16.53  24.81  #70
| 83>   H  27.38  18.27  24.79  #71
| 84>   H  28.34  16.13  22.97  #72
| 85>   H  28.92  17.79  23.09  #73
| 86>   H  27.41  16.8  20.89  #74
| 87>   H  27.76  18.53  21.36  #75
| 88>   C  22.3  22.41  22.6  #76
| 89>   C  23.57  21.59  22.31  #77
| 90>   C  24.64  22.57  21.77  #78
| 91>   C  24.01  23.94  21.65  #79
| 92>   C  22.63  23.9  22.23  #80
| 93>   H  22.02  22.3  23.67  #81
| 94>   H  21.48  22.18  21.98  #82
| 95>   H  23.32  20.82  21.59  #83
| 96>   H  23.96  21.05  23.2  #84
| 97>   H  24.96  22.27  20.74  #85
| 98>   H  25.41  22.55  22.57  #86
| 99>   H  23.8  24.26  20.61  #87
|100>   H  24.58  24.66  22.29  #88
|101>   H  22.06  24.32  21.4  #89
|102>   H  22.65  24.52  23.05  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.870000   14.880000   19.510000
  C     15.570000   14.240000   20.030000
  C     15.870000   12.840000   20.580000
  C     17.400000   12.580000   20.450000
  C     18.010000   13.920000   19.840000
  H     16.910000   15.900000   19.920000
  H     16.710000   14.960000   18.460000
  H     14.790000   14.310000   19.330000
  H     15.170000   14.900000   20.810000
  H     15.260000   12.160000   20.030000
  H     15.570000   12.660000   21.610000
  H     17.680000   11.810000   19.730000
  H     17.900000   12.430000   21.370000
  H     18.620000   13.650000   18.960000
  H     18.670000   14.430000   20.540000
  C     19.820000   16.640000   16.120000
  C     18.640000   16.040000   16.870000
  C     17.640000   17.300000   17.200000
  C     18.300000   18.550000   16.680000
  C     19.480000   18.080000   15.770000
  H     20.120000   16.050000   15.270000
  H     20.740000   16.670000   16.760000
  H     19.070000   15.620000   17.740000
  H     18.210000   15.290000   16.180000
  H     17.400000   17.370000   18.260000
  H     16.610000   17.200000   16.760000
  H     18.750000   19.000000   17.570000
  H     17.690000   19.340000   16.190000
  H     20.270000   18.750000   15.920000
  H     19.260000   18.250000   14.710000
  C     20.740000   18.670000   19.540000
  C     19.730000   17.540000   19.940000
  C     20.500000   16.690000   20.920000
  C     21.890000   17.270000   21.150000
  C     22.130000   18.490000   20.210000
  H     20.250000   19.620000   19.670000
  H     20.940000   18.620000   18.420000
  H     19.480000   16.910000   19.090000
  H     18.860000   17.990000   20.450000
  H     20.560000   15.670000   20.480000
  H     19.950000   16.390000   21.830000
  H     22.710000   16.460000   21.060000
  H     22.020000   17.480000   22.200000
  H     22.870000   18.250000   19.470000
  H     22.370000   19.300000   20.910000
  C     21.720000   17.420000   25.230000
  C     20.260000   17.070000   25.490000
  C     19.470000   18.360000   25.400000
  C     20.520000   19.490000   25.600000
  C     21.940000   18.950000   25.340000
  H     21.990000   16.950000   24.300000
  H     22.270000   16.910000   26.040000
  H     20.250000   16.730000   26.520000
  H     19.760000   16.190000   24.970000
  H     18.710000   18.340000   26.240000
  H     19.020000   18.390000   24.380000
  H     20.490000   19.970000   26.570000
  H     20.370000   20.230000   24.870000
  H     22.650000   19.110000   26.130000
  H     22.320000   19.520000   24.430000
  C     25.820000   17.740000   22.000000
  C     25.690000   17.650000   23.530000
  C     27.100000   17.410000   24.180000
  C     28.040000   17.150000   23.000000
  C     27.340000   17.580000   21.690000
  H     25.350000   18.610000   21.530000
  H     25.380000   16.780000   21.640000
  H     24.940000   16.870000   23.880000
  H     25.310000   18.610000   23.820000
  H     27.030000   16.530000   24.810000
  H     27.380000   18.270000   24.790000
  H     28.340000   16.130000   22.970000
  H     28.920000   17.790000   23.090000
  H     27.410000   16.800000   20.890000
  H     27.760000   18.530000   21.360000
  C     22.300000   22.410000   22.600000
  C     23.570000   21.590000   22.310000
  C     24.640000   22.570000   21.770000
  C     24.010000   23.940000   21.650000
  C     22.630000   23.900000   22.230000
  H     22.020000   22.300000   23.670000
  H     21.480000   22.180000   21.980000
  H     23.320000   20.820000   21.590000
  H     23.960000   21.050000   23.200000
  H     24.960000   22.270000   20.740000
  H     25.410000   22.550000   22.570000
  H     23.800000   24.260000   20.610000
  H     24.580000   24.660000   22.290000
  H     22.060000   24.320000   21.400000
  H     22.650000   24.520000   23.050000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   31.879680   28.119125   36.868557
   1 C     6.0000    0    12.011   29.423036   26.909700   37.851214
   2 C     6.0000    0    12.011   29.989954   24.264084   38.890564
   3 C     6.0000    0    12.011   32.881235   23.772755   38.644899
   4 C     6.0000    0    12.011   34.033968   26.304988   37.492166
   5 H     1.0000    0     1.008   31.955269   30.046646   37.643345
   6 H     1.0000    0     1.008   31.577324   28.270303   34.884344
   7 H     1.0000    0     1.008   27.949050   27.041981   36.528406
   8 H     1.0000    0     1.008   28.667145   28.156919   39.325201
   9 H     1.0000    0     1.008   28.837221   22.979070   37.851214
  10 H     1.0000    0     1.008   29.423036   23.923933   40.836982
  11 H     1.0000    0     1.008   33.410358   22.317666   37.284297
  12 H     1.0000    0     1.008   33.826098   23.489296   40.383447
  13 H     1.0000    0     1.008   35.186701   25.794762   35.829207
  14 H     1.0000    0     1.008   35.281187   27.268748   38.814975
  15 C     6.0000    0    12.011   37.454372   31.445043   30.462385
  16 C     6.0000    0    12.011   35.224495   30.311207   31.879680
  17 C     6.0000    0    12.011   33.334769   32.692262   32.503290
  18 C     6.0000    0    12.011   34.581988   35.054420   31.520632
  19 C     6.0000    0    12.011   36.811865   34.166249   29.800981
  20 H     1.0000    0     1.008   38.021290   30.330104   28.856118
  21 H     1.0000    0     1.008   39.192920   31.501735   31.671810
  22 H     1.0000    0     1.008   36.037077   29.517522   33.523742
  23 H     1.0000    0     1.008   34.411913   28.893913   30.575769
  24 H     1.0000    0     1.008   32.881235   32.824543   34.506399
  25 H     1.0000    0     1.008   31.388351   32.503290   31.671810
  26 H     1.0000    0     1.008   35.432365   35.904797   33.202488
  27 H     1.0000    0     1.008   33.429255   36.547303   30.594666
  28 H     1.0000    0     1.008   38.304749   35.432365   30.084440
  29 H     1.0000    0     1.008   36.396125   34.487502   27.797871
  30 C     6.0000    0    12.011   39.192920   35.281187   36.925249
  31 C     6.0000    0    12.011   37.284297   33.145796   37.681139
  32 C     6.0000    0    12.011   38.739386   31.539529   39.533071
  33 C     6.0000    0    12.011   41.366105   32.635570   39.967708
  34 C     6.0000    0    12.011   41.819639   34.941036   38.191365
  35 H     1.0000    0     1.008   38.266954   37.076427   37.170913
  36 H     1.0000    0     1.008   39.570865   35.186701   34.808755
  37 H     1.0000    0     1.008   36.811865   31.955269   36.074872
  38 H     1.0000    0     1.008   35.640235   33.996173   38.644899
  39 H     1.0000    0     1.008   38.852769   29.612009   38.701591
  40 H     1.0000    0     1.008   37.700036   30.972611   41.252722
  41 H     1.0000    0     1.008   42.915681   31.104892   39.797632
  42 H     1.0000    0     1.008   41.611769   33.032413   41.951920
  43 H     1.0000    0     1.008   43.218037   34.487502   36.792968
  44 H     1.0000    0     1.008   42.273174   36.471714   39.514173
  45 C     6.0000    0    12.011   41.044852   32.919029   47.677790
  46 C     6.0000    0    12.011   38.285851   32.257625   48.169119
  47 C     6.0000    0    12.011   36.792968   34.695372   47.999044
  48 C     6.0000    0    12.011   38.777180   36.830762   48.376989
  49 C     6.0000    0    12.011   41.460591   35.810310   47.885660
  50 H     1.0000    0     1.008   41.555078   32.030858   45.920345
  51 H     1.0000    0     1.008   42.084201   31.955269   49.208469
  52 H     1.0000    0     1.008   38.266954   31.615118   50.115537
  53 H     1.0000    0     1.008   37.340988   30.594666   47.186462
  54 H     1.0000    0     1.008   35.356776   34.657577   49.586414
  55 H     1.0000    0     1.008   35.942591   34.752064   46.071523
  56 H     1.0000    0     1.008   38.720488   37.737831   50.210023
  57 H     1.0000    0     1.008   38.493721   38.229160   46.997489
  58 H     1.0000    0     1.008   42.802297   36.112666   49.378544
  59 H     1.0000    0     1.008   42.178687   36.887454   46.166009
  60 C     6.0000    0    12.011   48.792729   33.523742   41.573975
  61 C     6.0000    0    12.011   48.547064   33.353666   44.465256
  62 C     6.0000    0    12.011   51.211578   32.900132   45.693578
  63 C     6.0000    0    12.011   52.987921   32.408803   43.463701
  64 C     6.0000    0    12.011   51.665113   33.221385   40.988160
  65 H     1.0000    0     1.008   47.904557   35.167803   40.685804
  66 H     1.0000    0     1.008   47.961249   31.709605   40.893674
  67 H     1.0000    0     1.008   47.129770   31.879680   45.126660
  68 H     1.0000    0     1.008   47.828968   35.167803   45.013277
  69 H     1.0000    0     1.008   51.079297   31.237173   46.884105
  70 H     1.0000    0     1.008   51.740702   34.525296   46.846311
  71 H     1.0000    0     1.008   53.554839   30.481283   43.407009
  72 H     1.0000    0     1.008   54.650880   33.618228   43.633776
  73 H     1.0000    0     1.008   51.797393   31.747399   39.476379
  74 H     1.0000    0     1.008   52.458797   35.016625   40.364550
  75 C     6.0000    0    12.011   42.140893   42.348763   42.707811
  76 C     6.0000    0    12.011   44.540845   40.799187   42.159790
  77 C     6.0000    0    12.011   46.562852   42.651119   41.139338
  78 C     6.0000    0    12.011   45.372324   45.240044   40.912571
  79 C     6.0000    0    12.011   42.764502   45.164455   42.008612
  80 H     1.0000    0     1.008   41.611769   42.140893   44.729818
  81 H     1.0000    0     1.008   40.591317   41.914126   41.536180
  82 H     1.0000    0     1.008   44.068413   39.344098   40.799187
  83 H     1.0000    0     1.008   45.277838   39.778735   43.841646
  84 H     1.0000    0     1.008   47.167564   42.084201   39.192920
  85 H     1.0000    0     1.008   48.017941   42.613324   42.651119
  86 H     1.0000    0     1.008   44.975482   45.844756   38.947256
  87 H     1.0000    0     1.008   46.449468   46.600646   42.121996
  88 H     1.0000    0     1.008   41.687359   45.958140   40.440139
  89 H     1.0000    0     1.008   42.802297   46.336085   43.558187

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.539480431834     0.00000000     0.00000000
 C      2   1   0     1.533786165018   109.59795020     0.00000000
 C      3   2   1     1.557369577204   108.33726969     1.52057509
 C      1   2   3     1.526466507985   107.22798392   355.46488225
 H      1   2   3     1.100045453606   106.87511841   227.57081068
 H      1   2   3     1.065129100156   103.73041903   113.97243091
 H      2   1   3     1.050380883299   111.97882459   229.22131202
 H      2   1   3     1.097269337948   107.33080412   121.16121510
 H      3   2   1     1.066302021005   106.57304477   238.01391404
 H      3   2   1     1.087795936745   115.88929795   124.09162713
 H      4   3   2     1.090733698022   115.16046090   247.83674810
 H      4   3   2     1.057780695608   114.54789417   117.82837815
 H      5   1   2     1.104264461078   113.20601214   126.10546663
 H      5   1   2     1.088898526034   107.28242762   243.88723702
 C      7   1   2     4.239115473775   117.62754327   180.10098196
 C     16   7   1     1.521479543076     4.15200681   188.46679129
 C     17  16   7     1.642102311063   105.59104715   101.96109964
 C     18  17  16     1.506154042587   107.49214625   358.01080716
 C     16   7   1     1.520427571442   109.77679047   257.90084186
 H     16   7   1     1.077311468425   115.01061468   128.40487245
 H     16   7   1     1.121115515904   107.30902316    13.64634130
 H     17  16  21     1.057449762400   104.28920318   104.42414288
 H     17  16  21     1.106119342567   105.15244467   344.50726684
 H     18  17  16     1.089082182390   112.27875886   234.03551628
 H     18  17  16     1.124499888839   114.26326012   120.23136546
 H     19  18  17     1.094120651482   103.92954373   260.28356763
 H     19  18  17     1.111890282357   120.09331621   140.85598575
 H     20  16   7     1.046661358798   113.85939316   133.41380543
 H     20  16   7     1.095855829934   114.48680436   248.92873896
 C     27  19  18     2.819556702746   144.14354348    66.77579893
 C     31  27  19     1.567482057314    78.92471646   290.17299535
 C     32  31  27     1.508575487008   104.06832685   166.79419448
 C     33  32  31     1.523614124377   110.44021010     1.46313078
 C     31  27  19     1.553512149936   161.15427470    59.55602889
 H     31  27  19     1.076800817236    70.11859729   176.04050379
 H     31  27  19     1.138815173766    56.07836705    52.85114668
 H     32  31  27     1.087152243248   111.49451904    51.34464741
 H     32  31  27     1.104309739158   109.37311536   283.57658671
 H     33  32  31     1.112474718814   106.69061197   240.64507234
 H     33  32  31     1.104807675571   115.72009098   135.30510420
 H     34  33  32     1.156114181212   111.63005242   228.47301766
 H     34  33  32     1.078656571852   109.33007140   122.00158908
 H     35  31  27     1.073685242518   110.20177336   347.32700871
 H     35  31  27     1.097132626440   112.66569058   120.00761777
 C     43  34  33     3.045406376824   162.32623342    23.57923862
 C     46  43  34     1.523712571320   105.58621820   328.78785402
 C     47  46  43     1.515354743946   107.08886668   276.45219267
 C     48  47  46     1.555442059352   105.00381202   340.04475327
 C     49  48  47     1.541298154154   110.22501177    18.79323430
 H     46  43  34     1.076429282396    28.87166350    65.22948197
 H     46  43  34     1.103947462518   133.63344385    97.02360779
 H     47  46  43     1.084711943329   104.05553055   161.59364776
 H     47  46  43     1.137892789326   121.37918377    49.31778786
 H     48  47  46     1.132960723061   106.89691670   221.22180918
 H     48  47  46     1.115257817726   106.71265416    98.78880969
 H     49  48  47     1.082681855394   114.74462523   254.78057475
 H     49  48  47     1.050238068249   109.03179020   133.72494640
 H     50  49  48     1.074150827398   115.64009240   233.81964445
 H     50  49  48     1.139034679016   105.47420888   115.81418988
 C     42  34  33     3.492005154635   110.72680550   187.37885139
 C     61  42  34     1.538148237330    99.84836015    80.19547357
 C     62  61  42     1.571050603895   110.15917589   149.35547343
 C     63  62  61     1.530882098661   104.95847299   351.78763730
 C     64  63  62     1.546285872664   109.13627099    14.43802203
 H     61  42  34     1.094851588116    78.07649738   325.55715873
 H     61  42  34     1.115706054479    41.10719464   179.82896637
 H     62  61  42     1.137277450757   113.70258369    23.92432373
 H     62  61  42     1.072427153703   104.27355888   267.40859156
 H     63  62  61     1.084527546907   107.84032960   234.00581207
 H     63  62  61     1.090917045426   109.95434522   114.84667774
 H     64  63  62     1.063625874074   110.96512284   250.87224914
 H     64  63  62     1.091833320613   109.37831497   129.70931702
 H     65  64  63     1.119508820867   112.54099403   228.17586658
 H     65  64  63     1.089862376633   108.93312918   103.96182668
 C     60  50  49     3.420730916047   148.02009064    31.01459703
 C     76  60  50     1.539285548558    69.26178657   158.09397848
 C     77  76  60     1.548192494492   107.38117494   202.74162009
 C     78  77  76     1.512679741386   108.24731054   356.52192013
 C     79  78  77     1.497464523787   109.20151201     6.03957272
 H     76  60  50     1.111485492483    53.33431728    21.17170051
 H     76  60  50     1.053422991965    97.75590248   271.44265821
 H     77  76  60     1.083420509313   108.26587276    81.41383864
 H     77  76  60     1.111665417291   113.41504106   324.65654490
 H     78  77  76     1.119508820867   110.41585960   239.96132959
 H     78  77  76     1.110540408990   102.50576209   114.15459204
 H     79  78  77     1.108196733437   114.51240815   253.23618116
 H     79  78  77     1.119330156835   108.97322820   120.65214792
 H     80  79  78     1.090962877462   100.16794876   232.29026518
 H     80  79  78     1.028202314722   105.95363344   115.04297464

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.909196404697     0.00000000     0.00000000
 C      2   1   0     2.898435799881   109.59795020     0.00000000
 C      3   2   1     2.943001990216   108.33726969     1.52057509
 C      1   2   3     2.884603652695   107.22798392   355.46488225
 H      1   2   3     2.078784642181   106.87511841   227.57081068
 H      1   2   3     2.012802296566   103.73041903   113.97243091
 H      2   1   3     1.984932205741   111.97882459   229.22131202
 H      2   1   3     2.073538543870   107.33080412   121.16121510
 H      3   2   1     2.015018795747   106.57304477   238.01391404
 H      3   2   1     2.055636410041   115.88929795   124.09162713
 H      4   3   2     2.061187974300   115.16046090   247.83674810
 H      4   3   2     1.998915824447   114.54789417   117.82837815
 H      5   1   2     2.086757410860   113.20601214   126.10546663
 H      5   1   2     2.057720001836   107.28242762   243.88723702
 C      7   1   2     8.010767295503   117.62754327   180.10098196
 C     16   7   1     2.875179654778     4.15200681   188.46679129
 C     17  16   7     3.103123651789   105.59104715   101.96109964
 C     18  17  16     2.846218655987   107.49214625   358.01080716
 C     16   7   1     2.873191716488   109.77679047   257.90084186
 H     16   7   1     2.035823636256   115.01061468   128.40487245
 H     16   7   1     2.118601289548   107.30902316    13.64634130
 H     17  16  21     1.998290451316   104.28920318   104.42414288
 H     17  16  21     2.090262628884   105.15244467   344.50726684
 H     18  17  16     2.058067062051   112.27875886   234.03551628
 H     18  17  16     2.124996827532   114.26326012   120.23136546
 H     19  18  17     2.067588388769   103.92954373   260.28356763
 H     19  18  17     2.101168124623   120.09331621   140.85598575
 H     20  16   7     1.977903323085   113.85939316   133.41380543
 H     20  16   7     2.070867400836   114.48680436   248.92873896
 C     27  19  18     5.328189987252   144.14354348    66.77579893
 C     31  27  19     2.962111808158    78.92471646   290.17299535
 C     32  31  27     2.850794522791   104.06832685   166.79419448
 C     33  32  31     2.879213428846   110.44021010     1.46313078
 C     31  27  19     2.935712509099   161.15427470    59.55602889
 H     31  27  19     2.034858645359    70.11859729   176.04050379
 H     31  27  19     2.152048795572    56.07836705    52.85114668
 H     32  31  27     2.054420005618   111.49451904    51.34464741
 H     32  31  27     2.086842974031   109.37311536   283.57658671
 H     33  32  31     2.102272549469   106.69061197   240.64507234
 H     33  32  31     2.087783937483   115.72009098   135.30510420
 H     34  33  32     2.184739182034   111.63005242   228.47301766
 H     34  33  32     2.038365513355   109.33007140   122.00158908
 H     35  31  27     2.028971062391   110.20177336   347.32700871
 H     35  31  27     2.073280196562   112.66569058   120.00761777
 C     43  34  33     5.754984018695   162.32623342    23.57923862
 C     46  43  34     2.879399466609   105.58621820   328.78785402
 C     47  46  43     2.863605461797   107.08886668   276.45219267
 C     48  47  46     2.939359509357   105.00381202   340.04475327
 C     49  48  47     2.912631402070   110.22501177    18.79323430
 H     46  43  34     2.034156546262    28.87166350    65.22948197
 H     46  43  34     2.086158370396   133.63344385    97.02360779
 H     47  46  43     2.049808507085   104.05553055   161.59364776
 H     47  46  43     2.150305741590   121.37918377    49.31778786
 H     48  47  46     2.140985487076   106.89691670   221.22180918
 H     48  47  46     2.107531844218   106.71265416    98.78880969
 H     49  48  47     2.045972196861   114.74462523   254.78057475
 H     49  48  47     1.984662324410   109.03179020   133.72494640
 H     50  49  48     2.029850890307   115.64009240   233.81964445
 H     50  49  48     2.152463600378   105.47420888   115.81418988
 C     42  34  33     6.598933400502   110.72680550   187.37885139
 C     61  42  34     2.906678921927    99.84836015    80.19547357
 C     62  61  42     2.968855383894   110.15917589   149.35547343
 C     63  62  61     2.892947909791   104.95847299   351.78763730
 C     64  63  62     2.922056824086   109.13627099    14.43802203
 H     61  42  34     2.068969658828    78.07649738   325.55715873
 H     61  42  34     2.108378888922    41.10719464   179.82896637
 H     62  61  42     2.149142920215   113.70258369    23.92432373
 H     62  61  42     2.026593619080   104.27355888   267.40859156
 H     63  62  61     2.049460048348   107.84032960   234.00581207
 H     63  62  61     2.061534450681   109.95434522   114.84667774
 H     64  63  62     2.009961610953   110.96512284   250.87224914
 H     64  63  62     2.063265959848   109.37831497   129.70931702
 H     65  64  63     2.115565075949   112.54099403   228.17586658
 H     65  64  63     2.059541415501   108.93312918   103.96182668
 C     60  50  49     6.464244609166   148.02009064    31.01459703
 C     76  60  50     2.908828128678    69.26178657   158.09397848
 C     77  76  60     2.925659817181   107.38117494   202.74162009
 C     78  77  76     2.858550439551   108.24731054   356.52192013
 C     79  78  77     2.829797845220   109.20151201     6.03957272
 H     76  60  50     2.100403182619    53.33431728    21.17170051
 H     76  60  50     1.990680957989    97.75590248   271.44265821
 H     77  76  60     2.047368050475   108.26587276    81.41383864
 H     77  76  60     2.100743191231   113.41504106   324.65654490
 H     78  77  76     2.115565075949   110.41585960   239.96132959
 H     78  77  76     2.098617233644   102.50576209   114.15459204
 H     79  78  77     2.094188328702   114.51240815   253.23618116
 H     79  78  77     2.115227449857   108.97322820   120.65214792
 H     80  79  78     2.061621060678   100.16794876   232.29026518
 H     80  79  78     1.943020785089   105.95363344   115.04297464

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     82417
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    149418
          la=0 lb=0:  28738 shell pairs
          la=1 lb=0:  26008 shell pairs
          la=1 lb=1:   5947 shell pairs
          la=2 lb=0:   9546 shell pairs
          la=2 lb=1:   4291 shell pairs
          la=2 lb=2:    806 shell pairs
          la=3 lb=0:   4346 shell pairs
          la=3 lb=1:   1917 shell pairs
          la=3 lb=2:    672 shell pairs
          la=3 lb=3:    146 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=   2960.509684081826 Eh

SHARK setup successfully completed in   3.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 118.4 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            ....   2960.5096840818 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                        ... 4.382e-05
Time for diagonalization                   ...    0.252 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.245 sec
Total time needed                          ...    0.509 sec

Time for model grid setup =    1.059 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.1 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46750
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
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                  ...    95126
Total number of batches                      ...     1527
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1057
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                  ...   205007
Total number of batches                      ...     3247
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2278
UseSFitting                                  ... on

Time for X-Grid setup             =    4.949 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4194648040   0.000000000000 0.03472319  0.00043107  0.2180106 0.7000
  1  -1170.0524841357  -0.633019331722 0.02844666  0.00034570  0.1625784 0.7000
                               ***Turning on DIIS***
  2  -1170.4266216978  -0.374137562085 0.02146346  0.00023094  0.1207160 0.7000
  3  -1174.7807178865  -4.354096188787 0.05608403  0.00050721  0.0890336 0.0000
  4  -1170.9770881659   3.803629720644 0.00610655  0.00009399  0.0082232 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  -1171.21893876  -0.2418505926  0.001119  0.001119  0.002767  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19339902   0.0255397431  0.000369  0.000494  0.003811  0.000040
  7  -1171.19352870  -0.0001296827  0.000171  0.000381  0.000934  0.000015
  8  -1171.19354872  -0.0000200239  0.000050  0.000048  0.000435  0.000004
  9  -1171.19354999  -0.0000012680  0.000009  0.000010  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.527380393 Eh
New exchange energy                            =   -177.527427619 Eh
Exchange energy change after final integration =     -0.000047226 Eh
Total energy after final integration           =  -1171.193597203 Eh
Final COS-X integration done in                =    42.580 sec

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

Total Energy       :        -1171.19359720 Eh          -31869.79801 eV

Components:
Nuclear Repulsion  :         2960.50968408 Eh           80559.56407 eV
Electronic Energy  :        -4131.70328128 Eh         -112429.36208 eV
One Electron Energy:        -7474.06416709 Eh         -203379.62561 eV
Two Electron Energy:         3342.36088580 Eh           90950.26352 eV
Max COSX asymmetry :            0.00000564 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.74191349 Eh          -63722.03703 eV
Kinetic Energy     :         1170.54831629 Eh           31852.23902 eV
Virial Ratio       :            2.00055126


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

  Last Energy change         ...    1.2832e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.8866e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0472e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1522e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2356e-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     -11.217275      -305.2376 
   1   2.0000     -11.215822      -305.1980 
   2   2.0000     -11.215458      -305.1881 
   3   2.0000     -11.215098      -305.1783 
   4   2.0000     -11.214669      -305.1666 
   5   2.0000     -11.214547      -305.1633 
   6   2.0000     -11.214114      -305.1516 
   7   2.0000     -11.211204      -305.0724 
   8   2.0000     -11.211187      -305.0719 
   9   2.0000     -11.211004      -305.0669 
  10   2.0000     -11.210380      -305.0500 
  11   2.0000     -11.210112      -305.0426 
  12   2.0000     -11.209674      -305.0307 
  13   2.0000     -11.209461      -305.0249 
  14   2.0000     -11.209333      -305.0214 
  15   2.0000     -11.208782      -305.0065 
  16   2.0000     -11.208239      -304.9917 
  17   2.0000     -11.207928      -304.9832 
  18   2.0000     -11.207451      -304.9703 
  19   2.0000     -11.207253      -304.9649 
  20   2.0000     -11.206811      -304.9528 
  21   2.0000     -11.206661      -304.9487 
  22   2.0000     -11.205557      -304.9187 
  23   2.0000     -11.205480      -304.9166 
  24   2.0000     -11.204581      -304.8921 
  25   2.0000     -11.203783      -304.8704 
  26   2.0000     -11.200534      -304.7820 
  27   2.0000     -11.199678      -304.7587 
  28   2.0000     -11.198176      -304.7179 
  29   2.0000     -11.195682      -304.6500 
  30   2.0000      -1.113746       -30.3066 
  31   2.0000      -1.109569       -30.1929 
  32   2.0000      -1.105503       -30.0823 
  33   2.0000      -1.100889       -29.9567 
  34   2.0000      -1.100237       -29.9390 
  35   2.0000      -1.098697       -29.8971 
  36   2.0000      -0.973068       -26.4785 
  37   2.0000      -0.969162       -26.3722 
  38   2.0000      -0.966765       -26.3070 
  39   2.0000      -0.965577       -26.2747 
  40   2.0000      -0.961169       -26.1547 
  41   2.0000      -0.959422       -26.1072 
  42   2.0000      -0.956932       -26.0394 
  43   2.0000      -0.955904       -26.0115 
  44   2.0000      -0.953572       -25.9480 
  45   2.0000      -0.950549       -25.8657 
  46   2.0000      -0.950246       -25.8575 
  47   2.0000      -0.946042       -25.7431 
  48   2.0000      -0.780565       -21.2403 
  49   2.0000      -0.778474       -21.1834 
  50   2.0000      -0.774779       -21.0828 
  51   2.0000      -0.772403       -21.0182 
  52   2.0000      -0.771779       -21.0012 
  53   2.0000      -0.769189       -20.9307 
  54   2.0000      -0.767559       -20.8863 
  55   2.0000      -0.761835       -20.7306 
  56   2.0000      -0.759986       -20.6803 
  57   2.0000      -0.758625       -20.6432 
  58   2.0000      -0.756617       -20.5886 
  59   2.0000      -0.750156       -20.4128 
  60   2.0000      -0.672038       -18.2871 
  61   2.0000      -0.663274       -18.0486 
  62   2.0000      -0.656725       -17.8704 
  63   2.0000      -0.656141       -17.8545 
  64   2.0000      -0.651925       -17.7398 
  65   2.0000      -0.647476       -17.6187 
  66   2.0000      -0.640620       -17.4322 
  67   2.0000      -0.634820       -17.2743 
  68   2.0000      -0.631482       -17.1835 
  69   2.0000      -0.628736       -17.1088 
  70   2.0000      -0.627314       -17.0701 
  71   2.0000      -0.624673       -16.9982 
  72   2.0000      -0.593407       -16.1474 
  73   2.0000      -0.584218       -15.8974 
  74   2.0000      -0.579906       -15.7800 
  75   2.0000      -0.575639       -15.6639 
  76   2.0000      -0.574667       -15.6375 
  77   2.0000      -0.573768       -15.6130 
  78   2.0000      -0.572914       -15.5898 
  79   2.0000      -0.570480       -15.5235 
  80   2.0000      -0.566441       -15.4137 
  81   2.0000      -0.563252       -15.3269 
  82   2.0000      -0.556057       -15.1311 
  83   2.0000      -0.549815       -14.9612 
  84   2.0000      -0.492425       -13.3996 
  85   2.0000      -0.488149       -13.2832 
  86   2.0000      -0.485136       -13.2012 
  87   2.0000      -0.481442       -13.1007 
  88   2.0000      -0.479091       -13.0367 
  89   2.0000      -0.476367       -12.9626 
  90   2.0000      -0.475881       -12.9494 
  91   2.0000      -0.474932       -12.9236 
  92   2.0000      -0.473858       -12.8943 
  93   2.0000      -0.473571       -12.8865 
  94   2.0000      -0.472794       -12.8654 
  95   2.0000      -0.472448       -12.8560 
  96   2.0000      -0.471220       -12.8225 
  97   2.0000      -0.466497       -12.6940 
  98   2.0000      -0.462365       -12.5816 
  99   2.0000      -0.459804       -12.5119 
 100   2.0000      -0.459741       -12.5102 
 101   2.0000      -0.458375       -12.4730 
 102   2.0000      -0.453414       -12.3380 
 103   2.0000      -0.451814       -12.2945 
 104   2.0000      -0.451518       -12.2864 
 105   2.0000      -0.449927       -12.2431 
 106   2.0000      -0.449309       -12.2263 
 107   2.0000      -0.448409       -12.2018 
 108   2.0000      -0.447783       -12.1848 
 109   2.0000      -0.447568       -12.1789 
 110   2.0000      -0.447128       -12.1670 
 111   2.0000      -0.444058       -12.0834 
 112   2.0000      -0.442607       -12.0439 
 113   2.0000      -0.441485       -12.0134 
 114   2.0000      -0.439079       -11.9479 
 115   2.0000      -0.433953       -11.8085 
 116   2.0000      -0.431474       -11.7410 
 117   2.0000      -0.430815       -11.7231 
 118   2.0000      -0.428173       -11.6512 
 119   2.0000      -0.417689       -11.3659 
 120   0.0000       0.106092         2.8869 
 121   0.0000       0.119961         3.2643 
 122   0.0000       0.128678         3.5015 
 123   0.0000       0.132239         3.5984 
 124   0.0000       0.132540         3.6066 
 125   0.0000       0.145665         3.9638 
 126   0.0000       0.148885         4.0514 
 127   0.0000       0.156721         4.2646 
 128   0.0000       0.158244         4.3060 
 129   0.0000       0.159989         4.3535 
 130   0.0000       0.162975         4.4348 
 131   0.0000       0.164196         4.4680 
 132   0.0000       0.167783         4.5656 
 133   0.0000       0.168210         4.5772 
 134   0.0000       0.177432         4.8282 
 135   0.0000       0.180549         4.9130 
 136   0.0000       0.182589         4.9685 
 137   0.0000       0.185309         5.0425 
 138   0.0000       0.186486         5.0745 
 139   0.0000       0.188144         5.1197 
 140   0.0000       0.191387         5.2079 
 141   0.0000       0.193017         5.2523 
 142   0.0000       0.195007         5.3064 
 143   0.0000       0.196211         5.3392 
 144   0.0000       0.197616         5.3774 
 145   0.0000       0.199528         5.4294 
 146   0.0000       0.204207         5.5567 
 147   0.0000       0.205628         5.5954 
 148   0.0000       0.209789         5.7087 
 149   0.0000       0.211072         5.7436 
 150   0.0000       0.217637         5.9222 
 151   0.0000       0.219611         5.9759 
 152   0.0000       0.223694         6.0870 
 153   0.0000       0.230609         6.2752 
 154   0.0000       0.231355         6.2955 
 155   0.0000       0.232475         6.3260 
 156   0.0000       0.235066         6.3965 
 157   0.0000       0.236339         6.4311 
 158   0.0000       0.239847         6.5266 
 159   0.0000       0.244261         6.6467 
 160   0.0000       0.249074         6.7777 
 161   0.0000       0.250888         6.8270 
 162   0.0000       0.253681         6.9030 
 163   0.0000       0.256384         6.9766 
 164   0.0000       0.263253         7.1635 
 165   0.0000       0.266639         7.2556 
 166   0.0000       0.269029         7.3207 
 167   0.0000       0.270262         7.3542 
 168   0.0000       0.273429         7.4404 
 169   0.0000       0.274929         7.4812 
 170   0.0000       0.276657         7.5282 
 171   0.0000       0.277181         7.5425 
 172   0.0000       0.279886         7.6161 
 173   0.0000       0.282762         7.6943 
 174   0.0000       0.283524         7.7151 
 175   0.0000       0.285941         7.7808 
 176   0.0000       0.288621         7.8538 
 177   0.0000       0.290448         7.9035 
 178   0.0000       0.295652         8.0451 
 179   0.0000       0.297904         8.1064 
 180   0.0000       0.300324         8.1722 
 181   0.0000       0.301741         8.2108 
 182   0.0000       0.306637         8.3440 
 183   0.0000       0.308524         8.3954 
 184   0.0000       0.310641         8.4530 
 185   0.0000       0.314488         8.5576 
 186   0.0000       0.317051         8.6274 
 187   0.0000       0.319442         8.6925 
 188   0.0000       0.322115         8.7652 
 189   0.0000       0.324252         8.8233 
 190   0.0000       0.325484         8.8569 
 191   0.0000       0.329017         8.9530 
 192   0.0000       0.330671         8.9980 
 193   0.0000       0.335512         9.1298 
 194   0.0000       0.338382         9.2078 
 195   0.0000       0.342220         9.3123 
 196   0.0000       0.343864         9.3570 
 197   0.0000       0.347094         9.4449 
 198   0.0000       0.351225         9.5573 
 199   0.0000       0.352390         9.5890 
 200   0.0000       0.354327         9.6417 
 201   0.0000       0.355674         9.6784 
 202   0.0000       0.357791         9.7360 
 203   0.0000       0.364002         9.9050 
 204   0.0000       0.366275         9.9668 
 205   0.0000       0.367080         9.9888 
 206   0.0000       0.370117        10.0714 
 207   0.0000       0.371461        10.1080 
 208   0.0000       0.376478        10.2445 
 209   0.0000       0.378938        10.3114 
 210   0.0000       0.381639        10.3849 
 211   0.0000       0.383392        10.4326 
 212   0.0000       0.391290        10.6475 
 213   0.0000       0.393180        10.6990 
 214   0.0000       0.394346        10.7307 
 215   0.0000       0.396393        10.7864 
 216   0.0000       0.401906        10.9364 
 217   0.0000       0.405348        11.0301 
 218   0.0000       0.408131        11.1058 
 219   0.0000       0.412954        11.2371 
 220   0.0000       0.416435        11.3318 
 221   0.0000       0.422266        11.4904 
 222   0.0000       0.424920        11.5627 
 223   0.0000       0.428854        11.6697 
 224   0.0000       0.436857        11.8875 
 225   0.0000       0.439804        11.9677 
 226   0.0000       0.443263        12.0618 
 227   0.0000       0.447883        12.1875 
 228   0.0000       0.449036        12.2189 
 229   0.0000       0.453923        12.3519 
 230   0.0000       0.456063        12.4101 
 231   0.0000       0.458713        12.4822 
 232   0.0000       0.463847        12.6219 
 233   0.0000       0.466953        12.7064 
 234   0.0000       0.470605        12.8058 
 235   0.0000       0.475888        12.9496 
 236   0.0000       0.477234        12.9862 
 237   0.0000       0.486899        13.2492 
 238   0.0000       0.489985        13.3332 
 239   0.0000       0.492796        13.4097 
 240   0.0000       0.495597        13.4859 
 241   0.0000       0.500359        13.6155 
 242   0.0000       0.501381        13.6433 
 243   0.0000       0.505512        13.7557 
 244   0.0000       0.507923        13.8213 
 245   0.0000       0.510352        13.8874 
 246   0.0000       0.513842        13.9823 
 247   0.0000       0.516339        14.0503 
 248   0.0000       0.521518        14.1912 
 249   0.0000       0.522926        14.2295 
 250   0.0000       0.528732        14.3875 
 251   0.0000       0.531093        14.4518 
 252   0.0000       0.532252        14.4833 
 253   0.0000       0.535861        14.5815 
 254   0.0000       0.536955        14.6113 
 255   0.0000       0.540908        14.7188 
 256   0.0000       0.541869        14.7450 
 257   0.0000       0.545357        14.8399 
 258   0.0000       0.546625        14.8744 
 259   0.0000       0.549423        14.9506 
 260   0.0000       0.553853        15.0711 
 261   0.0000       0.555982        15.1290 
 262   0.0000       0.557244        15.1634 
 263   0.0000       0.563638        15.3374 
 264   0.0000       0.566064        15.4034 
 265   0.0000       0.568804        15.4779 
 266   0.0000       0.570607        15.5270 
 267   0.0000       0.574206        15.6249 
 268   0.0000       0.575968        15.6729 
 269   0.0000       0.577544        15.7158 
 270   0.0000       0.580810        15.8046 
 271   0.0000       0.584361        15.9013 
 272   0.0000       0.584858        15.9148 
 273   0.0000       0.586382        15.9563 
 274   0.0000       0.587845        15.9961 
 275   0.0000       0.588291        16.0082 
 276   0.0000       0.589647        16.0451 
 277   0.0000       0.590432        16.0665 
 278   0.0000       0.591650        16.0996 
 279   0.0000       0.596861        16.2414 
 280   0.0000       0.598592        16.2885 
 281   0.0000       0.600907        16.3515 
 282   0.0000       0.602331        16.3903 
 283   0.0000       0.602624        16.3982 
 284   0.0000       0.604747        16.4560 
 285   0.0000       0.607124        16.5207 
 286   0.0000       0.611060        16.6278 
 287   0.0000       0.612459        16.6659 
 288   0.0000       0.614524        16.7220 
 289   0.0000       0.615853        16.7582 
 290   0.0000       0.617396        16.8002 
 291   0.0000       0.619401        16.8548 
 292   0.0000       0.621405        16.9093 
 293   0.0000       0.625369        17.0172 
 294   0.0000       0.626583        17.0502 
 295   0.0000       0.629358        17.1257 
 296   0.0000       0.632030        17.1984 
 297   0.0000       0.633163        17.2292 
 298   0.0000       0.635863        17.3027 
 299   0.0000       0.636902        17.3310 
 300   0.0000       0.640171        17.4199 
 301   0.0000       0.640949        17.4411 
 302   0.0000       0.644824        17.5466 
 303   0.0000       0.648577        17.6487 
 304   0.0000       0.650894        17.7117 
 305   0.0000       0.653270        17.7764 
 306   0.0000       0.654101        17.7990 
 307   0.0000       0.655866        17.8470 
 308   0.0000       0.658808        17.9271 
 309   0.0000       0.658998        17.9322 
 310   0.0000       0.662958        18.0400 
 311   0.0000       0.664604        18.0848 
 312   0.0000       0.667545        18.1648 
 313   0.0000       0.670182        18.2366 
 314   0.0000       0.672346        18.2955 
 315   0.0000       0.675964        18.3939 
 316   0.0000       0.678918        18.4743 
 317   0.0000       0.680692        18.5226 
 318   0.0000       0.683544        18.6002 
 319   0.0000       0.685422        18.6513 
 320   0.0000       0.688938        18.7470 
 321   0.0000       0.692108        18.8332 
 322   0.0000       0.695757        18.9325 
 323   0.0000       0.697157        18.9706 
 324   0.0000       0.698278        19.0011 
 325   0.0000       0.702821        19.1247 
 326   0.0000       0.705512        19.1980 
 327   0.0000       0.708264        19.2729 
 328   0.0000       0.711735        19.3673 
 329   0.0000       0.715441        19.4681 
 330   0.0000       0.717309        19.5190 
 331   0.0000       0.720541        19.6069 
 332   0.0000       0.721563        19.6347 
 333   0.0000       0.725866        19.7518 
 334   0.0000       0.728998        19.8370 
 335   0.0000       0.731257        19.8985 
 336   0.0000       0.732449        19.9309 
 337   0.0000       0.738659        20.0999 
 338   0.0000       0.741678        20.1821 
 339   0.0000       0.742546        20.2057 
 340   0.0000       0.744353        20.2549 
 341   0.0000       0.745958        20.2985 
 342   0.0000       0.747365        20.3368 
 343   0.0000       0.749085        20.3836 
 344   0.0000       0.751168        20.4403 
 345   0.0000       0.753012        20.4905 
 346   0.0000       0.756100        20.5745 
 347   0.0000       0.763656        20.7801 
 348   0.0000       0.770340        20.9620 
 349   0.0000       0.775532        21.1033 
 350   0.0000       0.776211        21.1218 
 351   0.0000       0.778998        21.1976 
 352   0.0000       0.782656        21.2972 
 353   0.0000       0.787950        21.4412 
 354   0.0000       0.792525        21.5657 
 355   0.0000       0.798394        21.7254 
 356   0.0000       0.800889        21.7933 
 357   0.0000       0.805489        21.9185 
 358   0.0000       0.807810        21.9816 
 359   0.0000       0.812499        22.1092 
 360   0.0000       0.820288        22.3212 
 361   0.0000       0.827661        22.5218 
 362   0.0000       0.843599        22.9555 
 363   0.0000       0.843776        22.9603 
 364   0.0000       0.845376        23.0038 
 365   0.0000       0.848551        23.0902 
 366   0.0000       0.854985        23.2653 
 367   0.0000       0.857243        23.3268 
 368   0.0000       0.858969        23.3737 
 369   0.0000       0.861350        23.4385 
 370   0.0000       0.866076        23.5671 
 371   0.0000       0.869821        23.6690 
 372   0.0000       0.875255        23.8169 
 373   0.0000       0.877166        23.8689 
 374   0.0000       0.882024        24.0011 
 375   0.0000       0.883041        24.0288 
 376   0.0000       0.886200        24.1147 
 377   0.0000       0.896555        24.3965 
 378   0.0000       0.901495        24.5309 
 379   0.0000       0.905850        24.6494 
 380   0.0000       0.911614        24.8063 
 381   0.0000       0.913527        24.8583 
 382   0.0000       0.923309        25.1245 
 383   0.0000       0.927826        25.2474 
 384   0.0000       0.934398        25.4263 
 385   0.0000       0.945172        25.7194 
 386   0.0000       0.953001        25.9325 
 387   0.0000       0.957270        26.0486 
 388   0.0000       0.965682        26.2775 
 389   0.0000       0.969440        26.3798 
 390   0.0000       0.974969        26.5302 
 391   0.0000       0.982917        26.7465 
 392   0.0000       0.989339        26.9213 
 393   0.0000       1.003369        27.3031 
 394   0.0000       1.007270        27.4092 
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 845   0.0000       3.102406        84.4208 
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 847   0.0000       3.114403        84.7472 
 848   0.0000       3.118861        84.8685 
 849   0.0000       3.129058        85.1460 
 850   0.0000       3.131097        85.2015 
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 853   0.0000       3.149453        85.7010 
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 855   0.0000       3.155516        85.8660 
 856   0.0000       3.160453        86.0003 
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 859   0.0000       3.177676        86.4690 
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 869   0.0000       3.226226        87.7901 
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 873   0.0000       3.238647        88.1281 
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 876   0.0000       3.258677        88.6731 
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 879   0.0000       3.273321        89.0716 
 880   0.0000       3.278665        89.2170 
 881   0.0000       3.287280        89.4514 
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 928   0.0000       3.454432        93.9999 
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 937   0.0000       3.493850        95.0725 
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 940   0.0000       3.508873        95.4813 
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 947   0.0000       3.555518        96.7506 
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 964   0.0000       3.607845        98.1745 
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 967   0.0000       3.618722        98.4704 
 968   0.0000       3.626788        98.6899 
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 970   0.0000       3.631026        98.8052 
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 973   0.0000       3.640314        99.0580 
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 975   0.0000       3.644220        99.1643 
 976   0.0000       3.652238        99.3825 
 977   0.0000       3.653448        99.4154 
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 980   0.0000       3.663035        99.6762 
 981   0.0000       3.665944        99.7554 
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 983   0.0000       3.675090       100.0043 
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 986   0.0000       3.690948       100.4358 
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 989   0.0000       3.702361       100.7464 
 990   0.0000       3.706724       100.8651 
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 997   0.0000       3.733215       101.5859 
 998   0.0000       3.736450       101.6740 
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 1003   0.0000       3.754072       102.1535 
 1004   0.0000       3.756916       102.2309 
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 1006   0.0000       3.763473       102.4093 
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 1008   0.0000       3.773196       102.6739 
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 1020   0.0000       3.823130       104.0327 
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 1023   0.0000       3.828800       104.1869 
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 1025   0.0000       3.841390       104.5295 
 1026   0.0000       3.843104       104.5762 
 1027   0.0000       3.852266       104.8255 
 1028   0.0000       3.855332       104.9089 
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 1037   0.0000       3.891478       105.8925 
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 1046   0.0000       3.932240       107.0017 
 1047   0.0000       3.950907       107.5096 
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 1050   0.0000       3.985334       108.4465 
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 1052   0.0000       3.999369       108.8284 
 1053   0.0000       4.000710       108.8649 
 1054   0.0000       4.008680       109.0817 
 1055   0.0000       4.013607       109.2158 
 1056   0.0000       4.020718       109.4093 
 1057   0.0000       4.022297       109.4523 
 1058   0.0000       4.026669       109.5712 
 1059   0.0000       4.034987       109.7976 
 1060   0.0000       4.040732       109.9539 
 1061   0.0000       4.044964       110.0691 
 1062   0.0000       4.048411       110.1629 
 1063   0.0000       4.053276       110.2953 
 1064   0.0000       4.058043       110.4250 
 1065   0.0000       4.065670       110.6325 
 1066   0.0000       4.080894       111.0468 
 1067   0.0000       4.101266       111.6011 
 1068   0.0000       4.102654       111.6389 
 1069   0.0000       4.109588       111.8276 
 1070   0.0000       4.116522       112.0163 
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 1072   0.0000       4.124363       112.2296 
 1073   0.0000       4.126660       112.2921 
 1074   0.0000       4.134558       112.5071 
 1075   0.0000       4.140394       112.6658 
 1076   0.0000       4.144257       112.7710 
 1077   0.0000       4.157952       113.1436 
 1078   0.0000       4.159561       113.1874 
 1079   0.0000       4.166226       113.3688 
 1080   0.0000       4.169212       113.4500 
 1081   0.0000       4.178391       113.6998 
 1082   0.0000       4.182801       113.8198 
 1083   0.0000       4.193478       114.1103 
 1084   0.0000       4.195871       114.1754 
 1085   0.0000       4.198320       114.2421 
 1086   0.0000       4.198854       114.2566 
 1087   0.0000       4.204216       114.4025 
 1088   0.0000       4.215120       114.6993 
 1089   0.0000       4.215707       114.7152 
 1090   0.0000       4.217966       114.7767 
 1091   0.0000       4.221859       114.8826 
 1092   0.0000       4.224914       114.9658 
 1093   0.0000       4.227840       115.0454 
 1094   0.0000       4.230445       115.1163 
 1095   0.0000       4.234109       115.2160 
 1096   0.0000       4.242990       115.4576 
 1097   0.0000       4.247607       115.5833 
 1098   0.0000       4.251330       115.6846 
 1099   0.0000       4.254696       115.7762 
 1100   0.0000       4.260031       115.9213 
 1101   0.0000       4.263657       116.0200 
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 1103   0.0000       4.272861       116.2705 
 1104   0.0000       4.274385       116.3119 
 1105   0.0000       4.280639       116.4821 
 1106   0.0000       4.283526       116.5607 
 1107   0.0000       4.292027       116.7920 
 1108   0.0000       4.295783       116.8942 
 1109   0.0000       4.299909       117.0065 
 1110   0.0000       4.303376       117.1008 
 1111   0.0000       4.305160       117.1493 
 1112   0.0000       4.311415       117.3196 
 1113   0.0000       4.321114       117.5835 
 1114   0.0000       4.333195       117.9122 
 1115   0.0000       4.337679       118.0342 
 1116   0.0000       4.340566       118.1128 
 1117   0.0000       4.346157       118.2649 
 1118   0.0000       4.349539       118.3570 
 1119   0.0000       4.352381       118.4343 
 1120   0.0000       4.357078       118.5621 
 1121   0.0000       4.359462       118.6270 
 1122   0.0000       4.364529       118.7649 
 1123   0.0000       4.367334       118.8412 
 1124   0.0000       4.369784       118.9079 
 1125   0.0000       4.371712       118.9603 
 1126   0.0000       4.374773       119.0436 
 1127   0.0000       4.386067       119.3510 
 1128   0.0000       4.391918       119.5102 
 1129   0.0000       4.394237       119.5733 
 1130   0.0000       4.399443       119.7149 
 1131   0.0000       4.406250       119.9002 
 1132   0.0000       4.414597       120.1273 
 1133   0.0000       4.416029       120.1663 
 1134   0.0000       4.421565       120.3169 
 1135   0.0000       4.432374       120.6110 
 1136   0.0000       4.441528       120.8601 
 1137   0.0000       4.448250       121.0430 
 1138   0.0000       4.449759       121.0841 
 1139   0.0000       4.464804       121.4935 
 1140   0.0000       4.471868       121.6857 
 1141   0.0000       4.485120       122.0463 
 1142   0.0000       4.487900       122.1220 
 1143   0.0000       4.492870       122.2572 
 1144   0.0000       4.493959       122.2868 
 1145   0.0000       4.500911       122.4760 
 1146   0.0000       4.513336       122.8141 
 1147   0.0000       4.515214       122.8652 
 1148   0.0000       4.517015       122.9142 
 1149   0.0000       4.528363       123.2230 
 1150   0.0000       4.540173       123.5444 
 1151   0.0000       4.552640       123.8836 
 1152   0.0000       4.557549       124.0172 
 1153   0.0000       4.562375       124.1485 
 1154   0.0000       4.566922       124.2723 
 1155   0.0000       4.577244       124.5531 
 1156   0.0000       4.581307       124.6637 
 1157   0.0000       4.587446       124.8307 
 1158   0.0000       4.589434       124.8849 
 1159   0.0000       4.596458       125.0760 
 1160   0.0000       4.601115       125.2027 
 1161   0.0000       4.604640       125.2986 
 1162   0.0000       4.609368       125.4273 
 1163   0.0000       4.611692       125.4905 
 1164   0.0000       4.624650       125.8431 
 1165   0.0000       4.634456       126.1100 
 1166   0.0000       4.636597       126.1682 
 1167   0.0000       4.646235       126.4305 
 1168   0.0000       4.657555       126.7385 
 1169   0.0000       4.666753       126.9888 
 1170   0.0000       4.671740       127.1245 
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 1175   0.0000       4.702976       127.9745 
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 1177   0.0000       4.715023       128.3023 
 1178   0.0000       4.717405       128.3671 
 1179   0.0000       4.719211       128.4163 
 1180   0.0000       4.727762       128.6490 
 1181   0.0000       4.732636       128.7816 
 1182   0.0000       4.733722       128.8111 
 1183   0.0000       4.746587       129.1612 
 1184   0.0000       4.760876       129.5500 
 1185   0.0000       4.765066       129.6640 
 1186   0.0000       4.772010       129.8530 
 1187   0.0000       4.782945       130.1505 
 1188   0.0000       4.784831       130.2019 
 1189   0.0000       4.793908       130.4489 
 1190   0.0000       4.803798       130.7180 
 1191   0.0000       4.804881       130.7475 
 1192   0.0000       4.809218       130.8655 
 1193   0.0000       4.813531       130.9828 
 1194   0.0000       4.822987       131.2401 
 1195   0.0000       4.834504       131.5536 
 1196   0.0000       4.840057       131.7046 
 1197   0.0000       4.843018       131.7852 
 1198   0.0000       4.856189       132.1436 
 1199   0.0000       4.862661       132.3197 
 1200   0.0000       4.871074       132.5487 
 1201   0.0000       4.881254       132.8257 
 1202   0.0000       4.903799       133.4392 
 1203   0.0000       4.907731       133.5461 
 1204   0.0000       4.924998       134.0160 
 1205   0.0000       4.940329       134.4332 
 1206   0.0000       4.955328       134.8413 
 1207   0.0000       4.994380       135.9040 
 1208   0.0000       5.021998       136.6555 
 1209   0.0000       5.038825       137.1134 
 1210   0.0000       5.058281       137.6428 
 1211   0.0000       5.070252       137.9686 
 1212   0.0000       5.077699       138.1712 
 1213   0.0000       5.090323       138.5147 
 1214   0.0000       5.101081       138.8075 
 1215   0.0000       5.108938       139.0213 
 1216   0.0000       5.115427       139.1978 
 1217   0.0000       5.120103       139.3251 
 1218   0.0000       5.123041       139.4050 
 1219   0.0000       5.149984       140.1382 
 1220   0.0000       5.156774       140.3229 
 1221   0.0000       5.164546       140.5344 
 1222   0.0000       5.170944       140.7085 
 1223   0.0000       5.181665       141.0003 
 1224   0.0000       5.193387       141.3193 
 1225   0.0000       5.207711       141.7090 
 1226   0.0000       5.223638       142.1424 
 1227   0.0000       5.228557       142.2763 
 1228   0.0000       5.230504       142.3293 
 1229   0.0000       5.235402       142.4625 
 1230   0.0000       5.236111       142.4818 
 1231   0.0000       5.241687       142.6335 
 1232   0.0000       5.247951       142.8040 
 1233   0.0000       5.255498       143.0094 
 1234   0.0000       5.260718       143.1514 
 1235   0.0000       5.268417       143.3609 
 1236   0.0000       5.276460       143.5798 
 1237   0.0000       5.280791       143.6976 
 1238   0.0000       5.294001       144.0571 
 1239   0.0000       5.294320       144.0658 
 1240   0.0000       5.315991       144.6555 
 1241   0.0000       5.325864       144.9241 
 1242   0.0000       5.343757       145.4110 
 1243   0.0000       5.349047       145.5550 
 1244   0.0000       5.361120       145.8835 
 1245   0.0000       5.372672       146.1978 
 1246   0.0000       5.388785       146.6363 
 1247   0.0000       5.403917       147.0480 
 1248   0.0000       5.407800       147.1537 
 1249   0.0000       5.414121       147.3257 
 1250   0.0000       5.414808       147.3444 
 1251   0.0000       5.421197       147.5183 
 1252   0.0000       5.428986       147.7302 
 1253   0.0000       5.440881       148.0539 
 1254   0.0000       5.448756       148.2682 
 1255   0.0000       5.452535       148.3710 
 1256   0.0000       5.463190       148.6610 
 1257   0.0000       5.470092       148.8488 
 1258   0.0000       5.488369       149.3461 
 1259   0.0000       5.491405       149.4287 
 1260   0.0000      23.259944       632.9353 
 1261   0.0000      23.277543       633.4141 
 1262   0.0000      23.306636       634.2058 
 1263   0.0000      23.318368       634.5251 
 1264   0.0000      23.363962       635.7657 
 1265   0.0000      23.407836       636.9596 
 1266   0.0000      23.559363       641.0829 
 1267   0.0000      23.577866       641.5864 
 1268   0.0000      23.586660       641.8256 
 1269   0.0000      23.595316       642.0612 
 1270   0.0000      23.598497       642.1477 
 1271   0.0000      23.606706       642.3711 
 1272   0.0000      23.620403       642.7439 
 1273   0.0000      23.623365       642.8244 
 1274   0.0000      23.639032       643.2508 
 1275   0.0000      23.640421       643.2885 
 1276   0.0000      23.647831       643.4902 
 1277   0.0000      23.655819       643.7076 
 1278   0.0000      23.657165       643.7442 
 1279   0.0000      23.673808       644.1971 
 1280   0.0000      23.679606       644.3548 
 1281   0.0000      23.692751       644.7125 
 1282   0.0000      23.696463       644.8135 
 1283   0.0000      23.699034       644.8835 
 1284   0.0000      23.715955       645.3439 
 1285   0.0000      23.718395       645.4103 
 1286   0.0000      23.732174       645.7853 
 1287   0.0000      23.739823       645.9934 
 1288   0.0000      23.745786       646.1557 
 1289   0.0000      23.756113       646.4367 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.149531
   1 C :   -0.173461
   2 C :   -0.164408
   3 C :   -0.145994
   4 C :   -0.173557
   5 H :    0.080531
   6 H :    0.080790
   7 H :    0.086837
   8 H :    0.073024
   9 H :    0.081027
  10 H :    0.085984
  11 H :    0.083258
  12 H :    0.088932
  13 H :    0.084331
  14 H :    0.062350
  15 C :   -0.175884
  16 C :   -0.152531
  17 C :   -0.217499
  18 C :   -0.143033
  19 C :   -0.172626
  20 H :    0.092800
  21 H :    0.075346
  22 H :    0.087724
  23 H :    0.097956
  24 H :    0.098050
  25 H :    0.091633
  26 H :    0.072292
  27 H :    0.097921
  28 H :    0.078037
  29 H :    0.082135
  30 C :   -0.237836
  31 C :   -0.056172
  32 C :   -0.187992
  33 C :   -0.212871
  34 C :   -0.017780
  35 H :    0.100529
  36 H :    0.076083
  37 H :    0.000470
  38 H :    0.081556
  39 H :    0.083424
  40 H :    0.091517
  41 H :    0.077979
  42 H :    0.056838
  43 H :    0.096710
  44 H :    0.030870
  45 C :   -0.163335
  46 C :   -0.184885
  47 C :   -0.140263
  48 C :   -0.152664
  49 C :   -0.167172
  50 H :    0.086783
  51 H :    0.079667
  52 H :    0.070511
  53 H :    0.094017
  54 H :    0.083415
  55 H :    0.077894
  56 H :    0.087268
  57 H :    0.079405
  58 H :    0.088056
  59 H :    0.063559
  60 C :   -0.172546
  61 C :   -0.183628
  62 C :   -0.151071
  63 C :   -0.147259
  64 C :   -0.148891
  65 H :    0.103398
  66 H :    0.062908
  67 H :    0.092277
  68 H :    0.062309
  69 H :    0.076805
  70 H :    0.086871
  71 H :    0.086246
  72 H :    0.073407
  73 H :    0.080097
  74 H :    0.080197
  75 C :   -0.172445
  76 C :   -0.143435
  77 C :   -0.163720
  78 C :   -0.146021
  79 C :   -0.138240
  80 H :    0.086408
  81 H :    0.085072
  82 H :    0.043637
  83 H :    0.082520
  84 H :    0.086883
  85 H :    0.084228
  86 H :    0.075841
  87 H :    0.071811
  88 H :    0.073691
  89 H :    0.074634
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.247318
   1 C :   -0.240435
   2 C :   -0.236397
   3 C :   -0.215476
   4 C :   -0.239008
   5 H :    0.122571
   6 H :    0.125104
   7 H :    0.110147
   8 H :    0.120360
   9 H :    0.117593
  10 H :    0.120206
  11 H :    0.119771
  12 H :    0.112868
  13 H :    0.119409
  14 H :    0.119550
  15 C :   -0.255031
  16 C :   -0.226164
  17 C :   -0.242397
  18 C :   -0.246513
  19 C :   -0.241868
  20 H :    0.117672
  21 H :    0.124196
  22 H :    0.113028
  23 H :    0.124515
  24 H :    0.116669
  25 H :    0.120308
  26 H :    0.127669
  27 H :    0.121904
  28 H :    0.110748
  29 H :    0.117842
  30 C :   -0.238967
  31 C :   -0.240888
  32 C :   -0.268751
  33 C :   -0.247056
  34 C :   -0.227471
  35 H :    0.114285
  36 H :    0.128777
  37 H :    0.130521
  38 H :    0.124684
  39 H :    0.125107
  40 H :    0.120196
  41 H :    0.125867
  42 H :    0.116464
  43 H :    0.121006
  44 H :    0.126127
  45 C :   -0.247717
  46 C :   -0.265824
  47 C :   -0.241290
  48 C :   -0.236286
  49 C :   -0.234173
  50 H :    0.114647
  51 H :    0.126924
  52 H :    0.122051
  53 H :    0.123590
  54 H :    0.130015
  55 H :    0.125766
  56 H :    0.118846
  57 H :    0.115342
  58 H :    0.117640
  59 H :    0.128275
  60 C :   -0.246308
  61 C :   -0.244398
  62 C :   -0.232257
  63 C :   -0.243065
  64 C :   -0.237419
  65 H :    0.118193
  66 H :    0.128294
  67 H :    0.124569
  68 H :    0.115202
  69 H :    0.119612
  70 H :    0.118831
  71 H :    0.116083
  72 H :    0.124234
  73 H :    0.124376
  74 H :    0.117961
  75 C :   -0.229822
  76 C :   -0.251140
  77 C :   -0.244637
  78 C :   -0.264698
  79 C :   -0.243462
  80 H :    0.123432
  81 H :    0.115875
  82 H :    0.115217
  83 H :    0.119958
  84 H :    0.130327
  85 H :    0.130621
  86 H :    0.129211
  87 H :    0.131145
  88 H :    0.125494
  89 H :    0.109340

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767155  s :     2.767155
      pz      :     1.022254  p :     3.035746
      px      :     1.010540
      py      :     1.002953
      dz2     :     0.091414  d :     0.402165
      dxz     :     0.068341
      dyz     :     0.042698
      dx2y2   :     0.112500
      dxy     :     0.087212
      f0      :     0.006269  f :     0.042251
      f+1     :     0.004778
      f-1     :     0.001604
      f+2     :     0.006617
      f-2     :     0.006875
      f+3     :     0.008551
      f-3     :     0.007558
  1 C s       :     2.766047  s :     2.766047
      pz      :     1.025611  p :     3.025434
      px      :     0.999043
      py      :     1.000780
      dz2     :     0.042442  d :     0.407516
      dxz     :     0.097879
      dyz     :     0.083062
      dx2y2   :     0.096401
      dxy     :     0.087732
      f0      :     0.002861  f :     0.041438
      f+1     :     0.005041
      f-1     :     0.007414
      f+2     :     0.004954
      f-2     :     0.005047
      f+3     :     0.009987
      f-3     :     0.006134
  2 C s       :     2.770447  s :     2.770447
      pz      :     1.024587  p :     3.035197
      px      :     0.996251
      py      :     1.014359
      dz2     :     0.069038  d :     0.391129
      dxz     :     0.067082
      dyz     :     0.065159
      dx2y2   :     0.087750
      dxy     :     0.102100
      f0      :     0.004902  f :     0.039623
      f+1     :     0.003120
      f-1     :     0.003421
      f+2     :     0.006131
      f-2     :     0.006784
      f+3     :     0.007752
      f-3     :     0.007513
  3 C s       :     2.785208  s :     2.785208
      pz      :     1.027789  p :     3.028820
      px      :     1.000079
      py      :     1.000952
      dz2     :     0.047119  d :     0.364562
      dxz     :     0.081531
      dyz     :     0.069619
      dx2y2   :     0.084688
      dxy     :     0.081604
      f0      :     0.003215  f :     0.036886
      f+1     :     0.005594
      f-1     :     0.003690
      f+2     :     0.005598
      f-2     :     0.004225
      f+3     :     0.006244
      f-3     :     0.008320
  4 C s       :     2.783285  s :     2.783285
      pz      :     1.020211  p :     3.031300
      px      :     1.007791
      py      :     1.003297
      dz2     :     0.041046  d :     0.385816
      dxz     :     0.095530
      dyz     :     0.070392
      dx2y2   :     0.082426
      dxy     :     0.096422
      f0      :     0.002715  f :     0.038607
      f+1     :     0.004649
      f-1     :     0.006500
      f+2     :     0.002968
      f-2     :     0.006010
      f+3     :     0.007578
      f-3     :     0.008186
  5 H s       :     0.820040  s :     0.820040
      pz      :     0.015459  p :     0.057388
      px      :     0.011683
      py      :     0.030247
  6 H s       :     0.811241  s :     0.811241
      pz      :     0.034990  p :     0.063655
      px      :     0.015066
      py      :     0.013599
  7 H s       :     0.823638  s :     0.823638
      pz      :     0.025283  p :     0.066215
      px      :     0.026399
      py      :     0.014533
  8 H s       :     0.822072  s :     0.822072
      pz      :     0.023233  p :     0.057568
      px      :     0.015119
      py      :     0.019216
  9 H s       :     0.819264  s :     0.819264
      pz      :     0.020588  p :     0.063144
      px      :     0.020284
      py      :     0.022271
 10 H s       :     0.820367  s :     0.820367
      pz      :     0.032268  p :     0.059427
      px      :     0.014068
      py      :     0.013090
 11 H s       :     0.820810  s :     0.820810
      pz      :     0.022763  p :     0.059419
      px      :     0.013389
      py      :     0.023268
 12 H s       :     0.822022  s :     0.822022
      pz      :     0.031016  p :     0.065110
      px      :     0.018889
      py      :     0.015205
 13 H s       :     0.823419  s :     0.823419
      pz      :     0.026127  p :     0.057172
      px      :     0.018109
      py      :     0.012935
 14 H s       :     0.820128  s :     0.820128
      pz      :     0.021882  p :     0.060321
      px      :     0.020477
      py      :     0.017963
 15 C s       :     2.766742  s :     2.766742
      pz      :     1.015011  p :     3.027009
      px      :     0.999000
      py      :     1.012998
      dz2     :     0.049771  d :     0.418089
      dxz     :     0.091772
      dyz     :     0.089922
      dx2y2   :     0.104297
      dxy     :     0.082327
      f0      :     0.003287  f :     0.043190
      f+1     :     0.004870
      f-1     :     0.007722
      f+2     :     0.006723
      f-2     :     0.003993
      f+3     :     0.010247
      f-3     :     0.006348
 16 C s       :     2.786997  s :     2.786997
      pz      :     1.028701  p :     3.038874
      px      :     1.010912
      py      :     0.999261
      dz2     :     0.047769  d :     0.363213
      dxz     :     0.076386
      dyz     :     0.082459
      dx2y2   :     0.064642
      dxy     :     0.091956
      f0      :     0.002757  f :     0.037081
      f+1     :     0.007823
      f-1     :     0.003514
      f+2     :     0.004291
      f-2     :     0.005764
      f+3     :     0.007386
      f-3     :     0.005546
 17 C s       :     2.789539  s :     2.789539
      pz      :     1.030306  p :     3.034359
      px      :     0.998666
      py      :     1.005387
      dz2     :     0.082976  d :     0.381540
      dxz     :     0.055227
      dyz     :     0.058691
      dx2y2   :     0.098419
      dxy     :     0.086227
      f0      :     0.004980  f :     0.036959
      f+1     :     0.001980
      f-1     :     0.003886
      f+2     :     0.006140
      f-2     :     0.006437
      f+3     :     0.006520
      f-3     :     0.007016
 18 C s       :     2.773646  s :     2.773646
      pz      :     1.009948  p :     3.029535
      px      :     1.008524
      py      :     1.011064
      dz2     :     0.061558  d :     0.401982
      dxz     :     0.078643
      dyz     :     0.094373
      dx2y2   :     0.067383
      dxy     :     0.100025
      f0      :     0.004026  f :     0.041350
      f+1     :     0.006685
      f-1     :     0.006051
      f+2     :     0.004724
      f-2     :     0.006049
      f+3     :     0.006207
      f-3     :     0.007607
 19 C s       :     2.765998  s :     2.765998
      pz      :     1.011074  p :     3.029342
      px      :     1.010466
      py      :     1.007802
      dz2     :     0.106390  d :     0.406324
      dxz     :     0.048749
      dyz     :     0.064330
      dx2y2   :     0.072737
      dxy     :     0.114117
      f0      :     0.004690  f :     0.040204
      f+1     :     0.004549
      f-1     :     0.004493
      f+2     :     0.007496
      f-2     :     0.005749
      f+3     :     0.005774
      f-3     :     0.007454
 20 H s       :     0.821615  s :     0.821615
      pz      :     0.027083  p :     0.060713
      px      :     0.014621
      py      :     0.019009
 21 H s       :     0.822398  s :     0.822398
      pz      :     0.017950  p :     0.053406
      px      :     0.024173
      py      :     0.011284
 22 H s       :     0.820113  s :     0.820113
      pz      :     0.030071  p :     0.066859
      px      :     0.019226
      py      :     0.017562
 23 H s       :     0.818340  s :     0.818340
      pz      :     0.021146  p :     0.057145
      px      :     0.014619
      py      :     0.021381
 24 H s       :     0.821985  s :     0.821985
      pz      :     0.035308  p :     0.061346
      px      :     0.014051
      py      :     0.011987
 25 H s       :     0.825277  s :     0.825277
      pz      :     0.015346  p :     0.054415
      px      :     0.028436
      py      :     0.010633
 26 H s       :     0.813337  s :     0.813337
      pz      :     0.026897  p :     0.058994
      px      :     0.016840
      py      :     0.015257
 27 H s       :     0.822422  s :     0.822422
      pz      :     0.015957  p :     0.055674
      px      :     0.017712
      py      :     0.022004
 28 H s       :     0.822796  s :     0.822796
      pz      :     0.016574  p :     0.066456
      px      :     0.026787
      py      :     0.023095
 29 H s       :     0.824184  s :     0.824184
      pz      :     0.031611  p :     0.057974
      px      :     0.013937
      py      :     0.012425
 30 C s       :     2.785661  s :     2.785661
      pz      :     1.003653  p :     3.024412
      px      :     1.008535
      py      :     1.012224
      dz2     :     0.100121  d :     0.390688
      dxz     :     0.064826
      dyz     :     0.031699
      dx2y2   :     0.089784
      dxy     :     0.104259
      f0      :     0.004964  f :     0.038206
      f+1     :     0.005069
      f-1     :     0.002822
      f+2     :     0.005167
      f-2     :     0.006754
      f+3     :     0.007724
      f-3     :     0.005706
 31 C s       :     2.773799  s :     2.773799
      pz      :     1.017026  p :     3.032089
      px      :     1.006409
      py      :     1.008654
      dz2     :     0.064135  d :     0.393106
      dxz     :     0.076043
      dyz     :     0.090893
      dx2y2   :     0.069623
      dxy     :     0.092411
      f0      :     0.004500  f :     0.041894
      f+1     :     0.004666
      f-1     :     0.007588
      f+2     :     0.005633
      f-2     :     0.006107
      f+3     :     0.005666
      f-3     :     0.007733
 32 C s       :     2.766810  s :     2.766810
      pz      :     1.013229  p :     3.029681
      px      :     1.018012
      py      :     0.998440
      dz2     :     0.071332  d :     0.428797
      dxz     :     0.098557
      dyz     :     0.072776
      dx2y2   :     0.109508
      dxy     :     0.076624
      f0      :     0.004405  f :     0.043463
      f+1     :     0.007957
      f-1     :     0.004277
      f+2     :     0.007598
      f-2     :     0.004863
      f+3     :     0.005984
      f-3     :     0.008378
 33 C s       :     2.779264  s :     2.779264
      pz      :     1.016567  p :     3.021852
      px      :     1.001768
      py      :     1.003517
      dz2     :     0.106894  d :     0.406058
      dxz     :     0.054895
      dyz     :     0.056686
      dx2y2   :     0.072469
      dxy     :     0.115114
      f0      :     0.005263  f :     0.039881
      f+1     :     0.003968
      f-1     :     0.005246
      f+2     :     0.006234
      f-2     :     0.005507
      f+3     :     0.008093
      f-3     :     0.005570
 34 C s       :     2.780685  s :     2.780685
      pz      :     1.010130  p :     3.034822
      px      :     1.010910
      py      :     1.013782
      dz2     :     0.050133  d :     0.372682
      dxz     :     0.099466
      dyz     :     0.084340
      dx2y2   :     0.080310
      dxy     :     0.058433
      f0      :     0.004623  f :     0.039281
      f+1     :     0.006132
      f-1     :     0.006105
      f+2     :     0.005482
      f-2     :     0.004994
      f+3     :     0.006368
      f-3     :     0.005576
 35 H s       :     0.823537  s :     0.823537
      pz      :     0.014364  p :     0.062177
      px      :     0.017490
      py      :     0.030324
 36 H s       :     0.819340  s :     0.819340
      pz      :     0.030350  p :     0.051884
      px      :     0.010826
      py      :     0.010708
 37 H s       :     0.807401  s :     0.807401
      pz      :     0.027592  p :     0.062078
      px      :     0.012953
      py      :     0.021533
 38 H s       :     0.818929  s :     0.818929
      pz      :     0.016866  p :     0.056387
      px      :     0.024222
      py      :     0.015298
 39 H s       :     0.819121  s :     0.819121
      pz      :     0.016098  p :     0.055772
      px      :     0.011629
      py      :     0.028045
 40 H s       :     0.822318  s :     0.822318
      pz      :     0.026440  p :     0.057485
      px      :     0.016441
      py      :     0.014604
 41 H s       :     0.824569  s :     0.824569
      pz      :     0.010631  p :     0.049564
      px      :     0.019169
      py      :     0.019764
 42 H s       :     0.820637  s :     0.820637
      pz      :     0.034515  p :     0.062900
      px      :     0.013947
      py      :     0.014437
 43 H s       :     0.817132  s :     0.817132
      pz      :     0.023810  p :     0.061862
      px      :     0.023320
      py      :     0.014732
 44 H s       :     0.813574  s :     0.813574
      pz      :     0.022830  p :     0.060300
      px      :     0.012398
      py      :     0.025072
 45 C s       :     2.771153  s :     2.771153
      pz      :     1.022613  p :     3.027402
      px      :     1.009640
      py      :     0.995150
      dz2     :     0.050100  d :     0.407627
      dxz     :     0.074526
      dyz     :     0.081491
      dx2y2   :     0.095437
      dxy     :     0.106073
      f0      :     0.003889  f :     0.041535
      f+1     :     0.004450
      f-1     :     0.004722
      f+2     :     0.004880
      f-2     :     0.006127
      f+3     :     0.009246
      f-3     :     0.008220
 46 C s       :     2.772884  s :     2.772884
      pz      :     1.017835  p :     3.023851
      px      :     1.010270
      py      :     0.995747
      dz2     :     0.073195  d :     0.425557
      dxz     :     0.064374
      dyz     :     0.074651
      dx2y2   :     0.103181
      dxy     :     0.110156
      f0      :     0.006863  f :     0.043531
      f+1     :     0.003365
      f-1     :     0.003052
      f+2     :     0.004793
      f-2     :     0.005676
      f+3     :     0.008260
      f-3     :     0.011523
 47 C s       :     2.784981  s :     2.784981
      pz      :     1.004703  p :     3.017511
      px      :     1.000360
      py      :     1.012447
      dz2     :     0.058405  d :     0.397748
      dxz     :     0.095140
      dyz     :     0.055412
      dx2y2   :     0.093923
      dxy     :     0.094867
      f0      :     0.005235  f :     0.041051
      f+1     :     0.004341
      f-1     :     0.003242
      f+2     :     0.004302
      f-2     :     0.005207
      f+3     :     0.007530
      f-3     :     0.011194
 48 C s       :     2.768974  s :     2.768974
      pz      :     1.027507  p :     3.030862
      px      :     1.002467
      py      :     1.000889
      dz2     :     0.054018  d :     0.396057
      dxz     :     0.057628
      dyz     :     0.086806
      dx2y2   :     0.103197
      dxy     :     0.094408
      f0      :     0.004006  f :     0.040393
      f+1     :     0.003546
      f-1     :     0.004624
      f+2     :     0.006537
      f-2     :     0.004784
      f+3     :     0.008912
      f-3     :     0.007984
 49 C s       :     2.779931  s :     2.779931
      pz      :     1.021778  p :     3.028287
      px      :     1.006560
      py      :     0.999949
      dz2     :     0.039674  d :     0.385818
      dxz     :     0.090076
      dyz     :     0.071432
      dx2y2   :     0.097983
      dxy     :     0.086652
      f0      :     0.003325  f :     0.040137
      f+1     :     0.004323
      f-1     :     0.004561
      f+2     :     0.005258
      f-2     :     0.003893
      f+3     :     0.011357
      f-3     :     0.007418
 50 H s       :     0.823289  s :     0.823289
      pz      :     0.029999  p :     0.062064
      px      :     0.015103
      py      :     0.016961
 51 H s       :     0.817052  s :     0.817052
      pz      :     0.023337  p :     0.056024
      px      :     0.016834
      py      :     0.015853
 52 H s       :     0.818465  s :     0.818465
      pz      :     0.031600  p :     0.059484
      px      :     0.013265
      py      :     0.014619
 53 H s       :     0.824330  s :     0.824330
      pz      :     0.015573  p :     0.052080
      px      :     0.013828
      py      :     0.022678
 54 H s       :     0.817729  s :     0.817729
      pz      :     0.022410  p :     0.052256
      px      :     0.019170
      py      :     0.010676
 55 H s       :     0.819413  s :     0.819413
      pz      :     0.029516  p :     0.054821
      px      :     0.013994
      py      :     0.011311
 56 H s       :     0.821035  s :     0.821035
      pz      :     0.030245  p :     0.060119
      px      :     0.012607
      py      :     0.017268
 57 H s       :     0.819102  s :     0.819102
      pz      :     0.025433  p :     0.065556
      px      :     0.015315
      py      :     0.024808
 58 H s       :     0.820493  s :     0.820493
      pz      :     0.025908  p :     0.061867
      px      :     0.022399
      py      :     0.013560
 59 H s       :     0.819616  s :     0.819616
      pz      :     0.024542  p :     0.052109
      px      :     0.012316
      py      :     0.015251
 60 C s       :     2.785615  s :     2.785615
      pz      :     1.011642  p :     3.031313
      px      :     1.005364
      py      :     1.014307
      dz2     :     0.086902  d :     0.389171
      dxz     :     0.089942
      dyz     :     0.079761
      dx2y2   :     0.054559
      dxy     :     0.078006
      f0      :     0.007594  f :     0.040209
      f+1     :     0.008635
      f-1     :     0.005854
      f+2     :     0.004411
      f-2     :     0.004505
      f+3     :     0.004925
      f-3     :     0.004286
 61 C s       :     2.785495  s :     2.785495
      pz      :     1.010722  p :     3.026324
      px      :     0.992598
      py      :     1.023004
      dz2     :     0.097032  d :     0.393297
      dxz     :     0.099114
      dyz     :     0.069280
      dx2y2   :     0.045854
      dxy     :     0.082018
      f0      :     0.005835  f :     0.039282
      f+1     :     0.009633
      f-1     :     0.006884
      f+2     :     0.004693
      f-2     :     0.004723
      f+3     :     0.004348
      f-3     :     0.003167
 62 C s       :     2.779809  s :     2.779809
      pz      :     1.004828  p :     3.028862
      px      :     1.002257
      py      :     1.021778
      dz2     :     0.055207  d :     0.383964
      dxz     :     0.089703
      dyz     :     0.104222
      dx2y2   :     0.079447
      dxy     :     0.055385
      f0      :     0.007777  f :     0.039622
      f+1     :     0.008950
      f-1     :     0.001954
      f+2     :     0.006333
      f-2     :     0.004638
      f+3     :     0.004193
      f-3     :     0.005777
 63 C s       :     2.771024  s :     2.771024
      pz      :     1.007633  p :     3.031239
      px      :     1.001611
      py      :     1.021995
      dz2     :     0.118733  d :     0.399613
      dxz     :     0.089562
      dyz     :     0.061342
      dx2y2   :     0.060884
      dxy     :     0.069093
      f0      :     0.006473  f :     0.041189
      f+1     :     0.007324
      f-1     :     0.008246
      f+2     :     0.006664
      f-2     :     0.006013
      f+3     :     0.002497
      f-3     :     0.003971
 64 C s       :     2.787090  s :     2.787090
      pz      :     1.000990  p :     3.020560
      px      :     1.002312
      py      :     1.017258
      dz2     :     0.072265  d :     0.390386
      dxz     :     0.086073
      dyz     :     0.085357
      dx2y2   :     0.076284
      dxy     :     0.070406
      f0      :     0.007539  f :     0.039384
      f+1     :     0.007112
      f-1     :     0.003667
      f+2     :     0.007233
      f-2     :     0.003330
      f+3     :     0.005082
      f-3     :     0.005422
 65 H s       :     0.822949  s :     0.822949
      pz      :     0.015858  p :     0.058858
      px      :     0.016248
      py      :     0.026752
 66 H s       :     0.816660  s :     0.816660
      pz      :     0.013569  p :     0.055046
      px      :     0.014544
      py      :     0.026933
 67 H s       :     0.823484  s :     0.823484
      pz      :     0.011739  p :     0.051946
      px      :     0.019688
      py      :     0.020519
 68 H s       :     0.822301  s :     0.822301
      pz      :     0.015715  p :     0.062497
      px      :     0.015915
      py      :     0.030866
 69 H s       :     0.820739  s :     0.820739
      pz      :     0.019158  p :     0.059649
      px      :     0.013125
      py      :     0.027366
 70 H s       :     0.822404  s :     0.822404
      pz      :     0.018724  p :     0.058765
      px      :     0.013568
      py      :     0.026473
 71 H s       :     0.821000  s :     0.821000
      pz      :     0.013460  p :     0.062917
      px      :     0.015650
      py      :     0.033807
 72 H s       :     0.817677  s :     0.817677
      pz      :     0.012708  p :     0.058088
      px      :     0.025481
      py      :     0.019899
 73 H s       :     0.821285  s :     0.821285
      pz      :     0.021573  p :     0.054339
      px      :     0.011286
      py      :     0.021480
 74 H s       :     0.823071  s :     0.823071
      pz      :     0.014009  p :     0.058969
      px      :     0.015733
      py      :     0.029227
 75 C s       :     2.777166  s :     2.777166
      pz      :     1.016750  p :     3.031829
      px      :     1.012926
      py      :     1.002152
      dz2     :     0.066654  d :     0.381541
      dxz     :     0.073275
      dyz     :     0.053841
      dx2y2   :     0.100545
      dxy     :     0.087227
      f0      :     0.005395  f :     0.039285
      f+1     :     0.002526
      f-1     :     0.002968
      f+2     :     0.006817
      f-2     :     0.005813
      f+3     :     0.008878
      f-3     :     0.006889
 76 C s       :     2.778703  s :     2.778703
      pz      :     1.020227  p :     3.035486
      px      :     1.011720
      py      :     1.003539
      dz2     :     0.041721  d :     0.396361
      dxz     :     0.070846
      dyz     :     0.098393
      dx2y2   :     0.088598
      dxy     :     0.096803
      f0      :     0.002862  f :     0.040590
      f+1     :     0.006577
      f-1     :     0.004283
      f+2     :     0.004267
      f-2     :     0.005296
      f+3     :     0.010116
      f-3     :     0.007188
 77 C s       :     2.781233  s :     2.781233
      pz      :     1.001363  p :     3.020880
      px      :     1.005262
      py      :     1.014254
      dz2     :     0.057746  d :     0.400237
      dxz     :     0.085496
      dyz     :     0.070089
      dx2y2   :     0.094515
      dxy     :     0.092391
      f0      :     0.004707  f :     0.042288
      f+1     :     0.004480
      f-1     :     0.005333
      f+2     :     0.005430
      f-2     :     0.004973
      f+3     :     0.007929
      f-3     :     0.009435
 78 C s       :     2.769903  s :     2.769903
      pz      :     0.999680  p :     3.017105
      px      :     1.015866
      py      :     1.001559
      dz2     :     0.078298  d :     0.430343
      dxz     :     0.071189
      dyz     :     0.074916
      dx2y2   :     0.092594
      dxy     :     0.113347
      f0      :     0.004846  f :     0.047346
      f+1     :     0.007071
      f-1     :     0.002754
      f+2     :     0.006063
      f-2     :     0.008211
      f+3     :     0.007548
      f-3     :     0.010853
 79 C s       :     2.763273  s :     2.763273
      pz      :     1.017775  p :     3.028413
      px      :     1.019573
      py      :     0.991065
      dz2     :     0.051016  d :     0.407493
      dxz     :     0.081998
      dyz     :     0.095590
      dx2y2   :     0.089992
      dxy     :     0.088896
      f0      :     0.002805  f :     0.044283
      f+1     :     0.008381
      f-1     :     0.005981
      f+2     :     0.005544
      f-2     :     0.004320
      f+3     :     0.007074
      f-3     :     0.010179
 80 H s       :     0.821022  s :     0.821022
      pz      :     0.031558  p :     0.055545
      px      :     0.012452
      py      :     0.011535
 81 H s       :     0.818274  s :     0.818274
      pz      :     0.022397  p :     0.065851
      px      :     0.027225
      py      :     0.016228
 82 H s       :     0.822709  s :     0.822709
      pz      :     0.023362  p :     0.062075
      px      :     0.014569
      py      :     0.024143
 83 H s       :     0.824517  s :     0.824517
      pz      :     0.025606  p :     0.055525
      px      :     0.013551
      py      :     0.016368
 84 H s       :     0.815443  s :     0.815443
      pz      :     0.029412  p :     0.054231
      px      :     0.012219
      py      :     0.012599
 85 H s       :     0.813796  s :     0.813796
      pz      :     0.022715  p :     0.055583
      px      :     0.021527
      py      :     0.011342
 86 H s       :     0.815324  s :     0.815324
      pz      :     0.029791  p :     0.055465
      px      :     0.013374
      py      :     0.012300
 87 H s       :     0.815182  s :     0.815182
      pz      :     0.017900  p :     0.053673
      px      :     0.016828
      py      :     0.018945
 88 H s       :     0.815867  s :     0.815867
      pz      :     0.024982  p :     0.058639
      px      :     0.018777
      py      :     0.014880
 89 H s       :     0.821096  s :     0.821096
      pz      :     0.028927  p :     0.069564
      px      :     0.017427
      py      :     0.023209


                      *****************************
                      * 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      6.1495     6.0000    -0.1495     3.8303     3.8303    -0.0000
  1 C      6.1735     6.0000    -0.1735     3.8969     3.8969     0.0000
  2 C      6.1644     6.0000    -0.1644     3.9215     3.9215     0.0000
  3 C      6.1460     6.0000    -0.1460     3.9277     3.9277     0.0000
  4 C      6.1736     6.0000    -0.1736     3.8550     3.8550     0.0000
  5 H      0.9195     1.0000     0.0805     0.9746     0.9746     0.0000
  6 H      0.9192     1.0000     0.0808     0.9731     0.9731     0.0000
  7 H      0.9132     1.0000     0.0868     0.9743     0.9743     0.0000
  8 H      0.9270     1.0000     0.0730     0.9733     0.9733     0.0000
  9 H      0.9190     1.0000     0.0810     0.9793     0.9793     0.0000
 10 H      0.9140     1.0000     0.0860     0.9765     0.9765    -0.0000
 11 H      0.9167     1.0000     0.0833     0.9778     0.9778     0.0000
 12 H      0.9111     1.0000     0.0889     0.9772     0.9772     0.0000
 13 H      0.9157     1.0000     0.0843     0.9733     0.9733     0.0000
 14 H      0.9376     1.0000     0.0624     0.9927     0.9927     0.0000
 15 C      6.1759     6.0000    -0.1759     3.9104     3.9104    -0.0000
 16 C      6.1525     6.0000    -0.1525     3.8823     3.8823     0.0000
 17 C      6.2175     6.0000    -0.2175     3.8811     3.8811     0.0000
 18 C      6.1430     6.0000    -0.1430     3.9015     3.9015     0.0000
 19 C      6.1726     6.0000    -0.1726     3.8995     3.8995     0.0000
 20 H      0.9072     1.0000     0.0928     0.9753     0.9753    -0.0000
 21 H      0.9247     1.0000     0.0753     0.9676     0.9676    -0.0000
 22 H      0.9123     1.0000     0.0877     0.9662     0.9662     0.0000
 23 H      0.9020     1.0000     0.0980     0.9711     0.9711     0.0000
 24 H      0.9020     1.0000     0.0980     0.9682     0.9682     0.0000
 25 H      0.9084     1.0000     0.0916     0.9696     0.9696     0.0000
 26 H      0.9277     1.0000     0.0723     0.9723     0.9723     0.0000
 27 H      0.9021     1.0000     0.0979     0.9755     0.9755     0.0000
 28 H      0.9220     1.0000     0.0780     0.9768     0.9768    -0.0000
 29 H      0.9179     1.0000     0.0821     0.9734     0.9734     0.0000
 30 C      6.2378     6.0000    -0.2378     3.9402     3.9402    -0.0000
 31 C      6.0562     6.0000    -0.0562     3.8316     3.8316     0.0000
 32 C      6.1880     6.0000    -0.1880     3.8542     3.8542    -0.0000
 33 C      6.2129     6.0000    -0.2129     3.9397     3.9397    -0.0000
 34 C      6.0178     6.0000    -0.0178     3.9092     3.9092    -0.0000
 35 H      0.8995     1.0000     0.1005     0.9688     0.9688    -0.0000
 36 H      0.9239     1.0000     0.0761     0.9740     0.9740    -0.0000
 37 H      0.9995     1.0000     0.0005     1.0228     1.0228     0.0000
 38 H      0.9184     1.0000     0.0816     0.9770     0.9770    -0.0000
 39 H      0.9166     1.0000     0.0834     0.9643     0.9643    -0.0000
 40 H      0.9085     1.0000     0.0915     0.9695     0.9695    -0.0000
 41 H      0.9220     1.0000     0.0780     0.9741     0.9741     0.0000
 42 H      0.9432     1.0000     0.0568     0.9922     0.9922    -0.0000
 43 H      0.9033     1.0000     0.0967     0.9746     0.9746    -0.0000
 44 H      0.9691     1.0000     0.0309     1.0168     1.0168    -0.0000
 45 C      6.1633     6.0000    -0.1633     3.8833     3.8833    -0.0000
 46 C      6.1849     6.0000    -0.1849     3.8825     3.8825    -0.0000
 47 C      6.1403     6.0000    -0.1403     3.9081     3.9081    -0.0000
 48 C      6.1527     6.0000    -0.1527     3.9120     3.9120    -0.0000
 49 C      6.1672     6.0000    -0.1672     3.8789     3.8789     0.0000
 50 H      0.9132     1.0000     0.0868     0.9737     0.9737    -0.0000
 51 H      0.9203     1.0000     0.0797     0.9745     0.9745    -0.0000
 52 H      0.9295     1.0000     0.0705     0.9718     0.9718    -0.0000
 53 H      0.9060     1.0000     0.0940     0.9733     0.9733     0.0000
 54 H      0.9166     1.0000     0.0834     0.9778     0.9778     0.0000
 55 H      0.9221     1.0000     0.0779     0.9774     0.9774     0.0000
 56 H      0.9127     1.0000     0.0873     0.9747     0.9747     0.0000
 57 H      0.9206     1.0000     0.0794     0.9782     0.9782     0.0000
 58 H      0.9119     1.0000     0.0881     0.9787     0.9787     0.0000
 59 H      0.9364     1.0000     0.0636     0.9881     0.9881     0.0000
 60 C      6.1725     6.0000    -0.1725     3.8586     3.8586    -0.0000
 61 C      6.1836     6.0000    -0.1836     3.8705     3.8705    -0.0000
 62 C      6.1511     6.0000    -0.1511     3.9010     3.9010    -0.0000
 63 C      6.1473     6.0000    -0.1473     3.9038     3.9038    -0.0000
 64 C      6.1489     6.0000    -0.1489     3.8976     3.8976     0.0000
 65 H      0.8966     1.0000     0.1034     0.9692     0.9692    -0.0000
 66 H      0.9371     1.0000     0.0629     0.9803     0.9803    -0.0000
 67 H      0.9077     1.0000     0.0923     0.9703     0.9703    -0.0000
 68 H      0.9377     1.0000     0.0623     0.9868     0.9868     0.0000
 69 H      0.9232     1.0000     0.0768     0.9827     0.9827    -0.0000
 70 H      0.9131     1.0000     0.0869     0.9727     0.9727    -0.0000
 71 H      0.9138     1.0000     0.0862     0.9749     0.9749    -0.0000
 72 H      0.9266     1.0000     0.0734     0.9800     0.9800    -0.0000
 73 H      0.9199     1.0000     0.0801     0.9757     0.9757     0.0000
 74 H      0.9198     1.0000     0.0802     0.9771     0.9771     0.0000
 75 C      6.1724     6.0000    -0.1724     3.9135     3.9135     0.0000
 76 C      6.1434     6.0000    -0.1434     3.8280     3.8280     0.0000
 77 C      6.1637     6.0000    -0.1637     3.9356     3.9356    -0.0000
 78 C      6.1460     6.0000    -0.1460     3.8845     3.8845     0.0000
 79 C      6.1382     6.0000    -0.1382     3.8845     3.8845    -0.0000
 80 H      0.9136     1.0000     0.0864     0.9789     0.9789     0.0000
 81 H      0.9149     1.0000     0.0851     0.9791     0.9791     0.0000
 82 H      0.9564     1.0000     0.0436     1.0030     1.0030     0.0000
 83 H      0.9175     1.0000     0.0825     0.9746     0.9746     0.0000
 84 H      0.9131     1.0000     0.0869     0.9755     0.9755    -0.0000
 85 H      0.9158     1.0000     0.0842     0.9768     0.9768    -0.0000
 86 H      0.9242     1.0000     0.0758     0.9775     0.9775    -0.0000
 87 H      0.9282     1.0000     0.0718     0.9793     0.9793     0.0000
 88 H      0.9263     1.0000     0.0737     0.9804     0.9804    -0.0000
 89 H      0.9254     1.0000     0.0746     0.9823     0.9823    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9520 B(  0-C ,  4-C ) :   0.9493 B(  0-C ,  5-H ) :   0.9889 
B(  0-C ,  6-H ) :   0.9972 B(  1-C ,  2-C ) :   0.9753 B(  1-C ,  7-H ) :   0.9995 
B(  1-C ,  8-H ) :   1.0041 B(  2-C ,  3-C ) :   0.9858 B(  2-C ,  9-H ) :   0.9955 
B(  2-C , 10-H ) :   0.9927 B(  3-C ,  4-C ) :   0.9697 B(  3-C , 11-H ) :   0.9941 
B(  3-C , 12-H ) :   0.9965 B(  4-C , 13-H ) :   0.9912 B(  4-C , 14-H ) :   0.9957 
B( 15-C , 16-C ) :   0.9791 B( 15-C , 19-C ) :   0.9759 B( 15-C , 20-H ) :   0.9918 
B( 15-C , 21-H ) :   0.9961 B( 16-C , 17-C ) :   0.9638 B( 16-C , 22-H ) :   0.9938 
B( 16-C , 23-H ) :   0.9797 B( 17-C , 18-C ) :   0.9665 B( 17-C , 24-H ) :   0.9958 
B( 17-C , 25-H ) :   0.9805 B( 18-C , 19-C ) :   0.9798 B( 18-C , 26-H ) :   1.0040 
B( 18-C , 27-H ) :   0.9841 B( 19-C , 28-H ) :   1.0002 B( 19-C , 29-H ) :   0.9845 
B( 30-C , 31-C ) :   0.9654 B( 30-C , 34-C ) :   0.9752 B( 30-C , 35-H ) :   0.9920 
B( 30-C , 36-H ) :   1.0093 B( 31-C , 32-C ) :   0.9592 B( 31-C , 37-H ) :   0.9946 
B( 31-C , 38-H ) :   0.9812 B( 32-C , 33-C ) :   0.9461 B( 32-C , 39-H ) :   1.0037 
B( 32-C , 40-H ) :   0.9956 B( 33-C , 34-C ) :   1.0051 B( 33-C , 41-H ) :   0.9920 
B( 33-C , 42-H ) :   1.0066 B( 34-C , 43-H ) :   0.9800 B( 34-C , 44-H ) :   0.9994 
B( 45-C , 46-C ) :   0.9603 B( 45-C , 49-C ) :   0.9698 B( 45-C , 50-H ) :   0.9873 
B( 45-C , 51-H ) :   0.9975 B( 46-C , 47-C ) :   0.9714 B( 46-C , 52-H ) :   1.0041 
B( 46-C , 53-H ) :   0.9833 B( 47-C , 48-C ) :   0.9932 B( 47-C , 54-H ) :   0.9854 
B( 47-C , 55-H ) :   0.9848 B( 48-C , 49-C ) :   0.9550 B( 48-C , 56-H ) :   0.9878 
B( 48-C , 57-H ) :   1.0018 B( 49-C , 58-H ) :   0.9925 B( 49-C , 59-H ) :   0.9932 
B( 60-C , 61-C ) :   0.9566 B( 60-C , 64-C ) :   0.9651 B( 60-C , 65-H ) :   0.9780 
B( 60-C , 66-H ) :   0.9962 B( 61-C , 62-C ) :   0.9656 B( 61-C , 67-H ) :   0.9873 
B( 61-C , 68-H ) :   0.9985 B( 62-C , 63-C ) :   0.9781 B( 62-C , 69-H ) :   0.9934 
B( 62-C , 70-H ) :   0.9881 B( 63-C , 64-C ) :   0.9775 B( 63-C , 71-H ) :   0.9887 
B( 63-C , 72-H ) :   0.9934 B( 64-C , 73-H ) :   0.9896 B( 64-C , 74-H ) :   0.9933 
B( 75-C , 76-C ) :   0.9560 B( 75-C , 79-C ) :   0.9830 B( 75-C , 80-H ) :   0.9880 
B( 75-C , 81-H ) :   0.9924 B( 76-C , 77-C ) :   0.9598 B( 76-C , 82-H ) :   0.9919 
B( 76-C , 83-H ) :   0.9864 B( 77-C , 78-C ) :   0.9979 B( 77-C , 84-H ) :   0.9890 
B( 77-C , 85-H ) :   0.9915 B( 78-C , 79-C ) :   0.9492 B( 78-C , 86-H ) :   0.9943 
B( 78-C , 87-H ) :   0.9891 B( 79-C , 88-H ) :   1.0010 B( 79-C , 89-H ) :   0.9964 


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

Total SCF time: 0 days 0 hours 3 min 57 sec 

Total time                  ....     237.349 sec
Sum of individual times     ....     233.357 sec  ( 98.3%)

Fock matrix formation       ....     218.822 sec  ( 92.2%)
  Split-RI-J                ....      20.273 sec  (  9.3% of F)
  Chain of spheres X        ....     197.664 sec  ( 90.3% of F)
Diagonalization             ....       2.118 sec  (  0.9%)
Density matrix formation    ....       0.315 sec  (  0.1%)
Population analysis         ....       0.520 sec  (  0.2%)
Initial guess               ....       2.019 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.654 sec  (  0.7%)
SOSCF solution              ....       1.902 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 292.7 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.130 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.869 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 (    1.696 sec)
  Aux angular momentum 1               ... done (    2.612 sec)
  Aux angular momentum 2               ... done (    2.774 sec)
  Aux angular momentum 3               ... done (    1.839 sec)
  Aux angular momentum 4               ... done (    0.739 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.973 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 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     0.757 sec

IA-Transformation
Memory available                       ... 4224 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     7.080 sec

  Phase 2 completed in     8.537 sec
RI-Integral transformation completed in    18.519 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 =  1249.102 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.073074213 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                  ...    24088
Total number of batches                      ...      418
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4106.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6413e-01 (   9.0 sec)
     CP-SCF ITERATION   1:   3.5133e-02 (   9.0 sec)
     CP-SCF ITERATION   2:   7.9060e-03 (   9.2 sec)
     CP-SCF ITERATION   3:   1.5662e-03 (   9.2 sec)
     CP-SCF ITERATION   4:   4.8254e-04 (   9.2 sec)
     CP-SCF ITERATION   5:   9.2468e-05 (   9.3 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   403223
Total number of batches                      ...     6345
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4480
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 :   -0.156493
   1 C :   -0.181762
   2 C :   -0.171693
   3 C :   -0.153691
   4 C :   -0.181228
   5 H :    0.084472
   6 H :    0.084846
   7 H :    0.090702
   8 H :    0.076922
   9 H :    0.084720
  10 H :    0.089686
  11 H :    0.087016
  12 H :    0.092734
  13 H :    0.088331
  14 H :    0.065997
  15 C :   -0.183629
  16 C :   -0.160477
  17 C :   -0.226701
  18 C :   -0.150131
  19 C :   -0.181353
  20 H :    0.096894
  21 H :    0.079361
  22 H :    0.091490
  23 H :    0.102326
  24 H :    0.101864
  25 H :    0.095810
  26 H :    0.076161
  27 H :    0.101965
  28 H :    0.082092
  29 H :    0.085999
  30 C :   -0.246814
  31 C :   -0.061693
  32 C :   -0.196675
  33 C :   -0.220713
  34 C :   -0.025288
  35 H :    0.104567
  36 H :    0.080257
  37 H :    0.003235
  38 H :    0.085760
  39 H :    0.087458
  40 H :    0.095637
  41 H :    0.081962
  42 H :    0.060282
  43 H :    0.100825
  44 H :    0.034962
  45 C :   -0.171100
  46 C :   -0.193030
  47 C :   -0.148253
  48 C :   -0.159936
  49 C :   -0.174556
  50 H :    0.090319
  51 H :    0.083990
  52 H :    0.074435
  53 H :    0.097743
  54 H :    0.087375
  55 H :    0.081771
  56 H :    0.091029
  57 H :    0.083196
  58 H :    0.092012
  59 H :    0.067149
  60 C :   -0.179692
  61 C :   -0.191009
  62 C :   -0.158918
  63 C :   -0.154527
  64 C :   -0.157317
  65 H :    0.107275
  66 H :    0.066797
  67 H :    0.096194
  68 H :    0.065905
  69 H :    0.080602
  70 H :    0.090694
  71 H :    0.090070
  72 H :    0.077257
  73 H :    0.083983
  74 H :    0.084034
  75 C :   -0.180229
  76 C :   -0.150075
  77 C :   -0.171863
  78 C :   -0.154183
  79 C :   -0.145772
  80 H :    0.090126
  81 H :    0.089000
  82 H :    0.046599
  83 H :    0.086236
  84 H :    0.090861
  85 H :    0.088221
  86 H :    0.079773
  87 H :    0.075801
  88 H :    0.077480
  89 H :    0.078542
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250412
   1 C :   -0.243733
   2 C :   -0.239618
   3 C :   -0.219141
   4 C :   -0.242788
   5 H :    0.124318
   6 H :    0.126805
   7 H :    0.111867
   8 H :    0.121924
   9 H :    0.119277
  10 H :    0.121934
  11 H :    0.121532
  12 H :    0.114679
  13 H :    0.121203
  14 H :    0.121264
  15 C :   -0.258155
  16 C :   -0.230095
  17 C :   -0.246414
  18 C :   -0.249737
  19 C :   -0.245295
  20 H :    0.119459
  21 H :    0.125799
  22 H :    0.114759
  23 H :    0.126392
  24 H :    0.118438
  25 H :    0.122146
  26 H :    0.129240
  27 H :    0.123795
  28 H :    0.112385
  29 H :    0.119540
  30 C :   -0.242743
  31 C :   -0.244137
  32 C :   -0.271771
  33 C :   -0.250632
  34 C :   -0.230734
  35 H :    0.116124
  36 H :    0.130516
  37 H :    0.132124
  38 H :    0.126475
  39 H :    0.126634
  40 H :    0.121919
  41 H :    0.127605
  42 H :    0.118087
  43 H :    0.122844
  44 H :    0.127765
  45 C :   -0.251003
  46 C :   -0.269121
  47 C :   -0.244933
  48 C :   -0.239436
  49 C :   -0.237916
  50 H :    0.116294
  51 H :    0.128581
  52 H :    0.123558
  53 H :    0.125405
  54 H :    0.131798
  55 H :    0.127495
  56 H :    0.120599
  57 H :    0.116968
  58 H :    0.119434
  59 H :    0.129957
  60 C :   -0.249737
  61 C :   -0.247963
  62 C :   -0.235754
  63 C :   -0.246137
  64 C :   -0.241104
  65 H :    0.120101
  66 H :    0.129885
  67 H :    0.126395
  68 H :    0.116843
  69 H :    0.121347
  70 H :    0.120608
  71 H :    0.117820
  72 H :    0.125902
  73 H :    0.126146
  74 H :    0.119715
  75 C :   -0.233429
  76 C :   -0.254670
  77 C :   -0.248069
  78 C :   -0.267771
  79 C :   -0.246504
  80 H :    0.125198
  81 H :    0.117604
  82 H :    0.116819
  83 H :    0.121668
  84 H :    0.132073
  85 H :    0.132295
  86 H :    0.130782
  87 H :    0.132771
  88 H :    0.127046
  89 H :    0.110999

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.765415  s :     2.765415
      pz      :     1.014156  p :     3.008754
      px      :     1.000330
      py      :     0.994268
      dz2     :     0.096666  d :     0.428118
      dxz     :     0.073482
      dyz     :     0.048466
      dx2y2   :     0.116700
      dxy     :     0.092803
      f0      :     0.007218  f :     0.048125
      f+1     :     0.005579
      f-1     :     0.002365
      f+2     :     0.007317
      f-2     :     0.007642
      f+3     :     0.009360
      f-3     :     0.008644
  1 C s       :     2.764247  s :     2.764247
      pz      :     1.017792  p :     2.999343
      px      :     0.990125
      py      :     0.991426
      dz2     :     0.047993  d :     0.432860
      dxz     :     0.102785
      dyz     :     0.088143
      dx2y2   :     0.101380
      dxy     :     0.092558
      f0      :     0.003628  f :     0.047283
      f+1     :     0.005798
      f-1     :     0.008103
      f+2     :     0.005984
      f-2     :     0.005937
      f+3     :     0.010748
      f-3     :     0.007086
  2 C s       :     2.768708  s :     2.768708
      pz      :     1.017017  p :     3.008919
      px      :     0.986899
      py      :     1.005003
      dz2     :     0.074466  d :     0.416589
      dxz     :     0.072107
      dyz     :     0.070556
      dx2y2   :     0.093154
      dxy     :     0.106306
      f0      :     0.005760  f :     0.045402
      f+1     :     0.003959
      f-1     :     0.004184
      f+2     :     0.006918
      f-2     :     0.007494
      f+3     :     0.008687
      f-3     :     0.008401
  3 C s       :     2.783496  s :     2.783496
      pz      :     1.020128  p :     3.002744
      px      :     0.990423
      py      :     0.992193
      dz2     :     0.052794  d :     0.390375
      dxz     :     0.086287
      dyz     :     0.074996
      dx2y2   :     0.089967
      dxy     :     0.086330
      f0      :     0.003971  f :     0.042527
      f+1     :     0.006465
      f-1     :     0.004430
      f+2     :     0.006438
      f-2     :     0.004987
      f+3     :     0.007184
      f-3     :     0.009052
  4 C s       :     2.781572  s :     2.781572
      pz      :     1.012431  p :     3.005007
      px      :     0.998949
      py      :     0.993626
      dz2     :     0.046840  d :     0.411848
      dxz     :     0.100471
      dyz     :     0.075653
      dx2y2   :     0.087049
      dxy     :     0.101834
      f0      :     0.003473  f :     0.044362
      f+1     :     0.005473
      f-1     :     0.007185
      f+2     :     0.003745
      f-2     :     0.007019
      f+3     :     0.008435
      f-3     :     0.009031
  5 H s       :     0.812591  s :     0.812591
      pz      :     0.017002  p :     0.063091
      px      :     0.013106
      py      :     0.032982
  6 H s       :     0.803717  s :     0.803717
      pz      :     0.037901  p :     0.069478
      px      :     0.016536
      py      :     0.015041
  7 H s       :     0.816317  s :     0.816317
      pz      :     0.027244  p :     0.071816
      px      :     0.028668
      py      :     0.015905
  8 H s       :     0.814715  s :     0.814715
      pz      :     0.025380  p :     0.063362
      px      :     0.016761
      py      :     0.021220
  9 H s       :     0.811973  s :     0.811973
      pz      :     0.022273  p :     0.068751
      px      :     0.022183
      py      :     0.024295
 10 H s       :     0.813093  s :     0.813093
      pz      :     0.034924  p :     0.064973
      px      :     0.015560
      py      :     0.014489
 11 H s       :     0.813502  s :     0.813502
      pz      :     0.024698  p :     0.064966
      px      :     0.014860
      py      :     0.025408
 12 H s       :     0.814690  s :     0.814690
      pz      :     0.033462  p :     0.070631
      px      :     0.020595
      py      :     0.016574
 13 H s       :     0.815924  s :     0.815924
      pz      :     0.028432  p :     0.062873
      px      :     0.020011
      py      :     0.014429
 14 H s       :     0.812644  s :     0.812644
      pz      :     0.023871  p :     0.066092
      px      :     0.022512
      py      :     0.019710
 15 C s       :     2.764990  s :     2.764990
      pz      :     1.007071  p :     3.000694
      px      :     0.990323
      py      :     1.003300
      dz2     :     0.055264  d :     0.443377
      dxz     :     0.096998
      dyz     :     0.094727
      dx2y2   :     0.109150
      dxy     :     0.087238
      f0      :     0.004076  f :     0.049094
      f+1     :     0.005613
      f-1     :     0.008495
      f+2     :     0.007716
      f-2     :     0.004905
      f+3     :     0.011024
      f-3     :     0.007266
 16 C s       :     2.785349  s :     2.785349
      pz      :     1.020213  p :     3.012111
      px      :     1.001462
      py      :     0.990436
      dz2     :     0.053396  d :     0.389864
      dxz     :     0.081839
      dyz     :     0.087737
      dx2y2   :     0.069682
      dxy     :     0.097210
      f0      :     0.003517  f :     0.042772
      f+1     :     0.008571
      f-1     :     0.004330
      f+2     :     0.005048
      f-2     :     0.006792
      f+3     :     0.008172
      f-3     :     0.006341
 17 C s       :     2.787874  s :     2.787874
      pz      :     1.022275  p :     3.008053
      px      :     0.990489
      py      :     0.995290
      dz2     :     0.088257  d :     0.407785
      dxz     :     0.060957
      dyz     :     0.063979
      dx2y2   :     0.102968
      dxy     :     0.091624
      f0      :     0.005907  f :     0.042701
      f+1     :     0.002767
      f-1     :     0.004646
      f+2     :     0.006840
      f-2     :     0.007177
      f+3     :     0.007569
      f-3     :     0.007795
 18 C s       :     2.771956  s :     2.771956
      pz      :     1.001488  p :     3.002936
      px      :     0.999501
      py      :     1.001947
      dz2     :     0.066748  d :     0.427636
      dxz     :     0.084049
      dyz     :     0.099320
      dx2y2   :     0.072535
      dxy     :     0.104984
      f0      :     0.004813  f :     0.047208
      f+1     :     0.007439
      f-1     :     0.006808
      f+2     :     0.005578
      f-2     :     0.007120
      f+3     :     0.007111
      f-3     :     0.008339
 19 C s       :     2.764245  s :     2.764245
      pz      :     1.003237  p :     3.003228
      px      :     1.001733
      py      :     0.998259
      dz2     :     0.111152  d :     0.431750
      dxz     :     0.054679
      dyz     :     0.069431
      dx2y2   :     0.078055
      dxy     :     0.118434
      f0      :     0.005618  f :     0.046072
      f+1     :     0.005350
      f-1     :     0.005321
      f+2     :     0.008236
      f-2     :     0.006503
      f+3     :     0.006644
      f-3     :     0.008399
 20 H s       :     0.814251  s :     0.814251
      pz      :     0.029339  p :     0.066290
      px      :     0.016111
      py      :     0.020841
 21 H s       :     0.814963  s :     0.814963
      pz      :     0.019845  p :     0.059238
      px      :     0.026682
      py      :     0.012712
 22 H s       :     0.812536  s :     0.812536
      pz      :     0.032544  p :     0.072705
      px      :     0.020875
      py      :     0.019286
 23 H s       :     0.810917  s :     0.810917
      pz      :     0.023019  p :     0.062691
      px      :     0.016203
      py      :     0.023470
 24 H s       :     0.814450  s :     0.814450
      pz      :     0.038111  p :     0.067112
      px      :     0.015561
      py      :     0.013439
 25 H s       :     0.817767  s :     0.817767
      pz      :     0.016894  p :     0.060086
      px      :     0.031153
      py      :     0.012039
 26 H s       :     0.805871  s :     0.805871
      pz      :     0.029345  p :     0.064888
      px      :     0.018534
      py      :     0.017009
 27 H s       :     0.815104  s :     0.815104
      pz      :     0.017521  p :     0.061101
      px      :     0.019467
      py      :     0.024113
 28 H s       :     0.815420  s :     0.815420
      pz      :     0.017949  p :     0.072195
      px      :     0.029080
      py      :     0.025167
 29 H s       :     0.816837  s :     0.816837
      pz      :     0.034450  p :     0.063624
      px      :     0.015330
      py      :     0.013844
 30 C s       :     2.783922  s :     2.783922
      pz      :     0.995745  p :     2.998077
      px      :     0.998633
      py      :     1.003699
      dz2     :     0.105106  d :     0.416769
      dxz     :     0.070357
      dyz     :     0.037550
      dx2y2   :     0.094613
      dxy     :     0.109142
      f0      :     0.005892  f :     0.043976
      f+1     :     0.005875
      f-1     :     0.003539
      f+2     :     0.005902
      f-2     :     0.007446
      f+3     :     0.008765
      f-3     :     0.006556
 31 C s       :     2.772110  s :     2.772110
      pz      :     1.008017  p :     3.004898
      px      :     0.997579
      py      :     0.999303
      dz2     :     0.069352  d :     0.419382
      dxz     :     0.081497
      dyz     :     0.096106
      dx2y2   :     0.074478
      dxy     :     0.097950
      f0      :     0.005268  f :     0.047747
      f+1     :     0.005427
      f-1     :     0.008439
      f+2     :     0.006401
      f-2     :     0.007220
      f+3     :     0.006475
      f-3     :     0.008516
 32 C s       :     2.765020  s :     2.765020
      pz      :     1.004871  p :     3.002987
      px      :     1.008019
      py      :     0.990098
      dz2     :     0.076536  d :     0.454332
      dxz     :     0.103275
      dyz     :     0.078469
      dx2y2   :     0.114019
      dxy     :     0.082032
      f0      :     0.005179  f :     0.049432
      f+1     :     0.008842
      f-1     :     0.005063
      f+2     :     0.008403
      f-2     :     0.005839
      f+3     :     0.006806
      f-3     :     0.009300
 33 C s       :     2.777510  s :     2.777510
      pz      :     1.008141  p :     2.995580
      px      :     0.992725
      py      :     0.994713
      dz2     :     0.111745  d :     0.431808
      dxz     :     0.060124
      dyz     :     0.062600
      dx2y2   :     0.077823
      dxy     :     0.119516
      f0      :     0.006191  f :     0.045734
      f+1     :     0.004772
      f-1     :     0.006091
      f+2     :     0.006989
      f-2     :     0.006220
      f+3     :     0.008902
      f-3     :     0.006568
 34 C s       :     2.779034  s :     2.779034
      pz      :     1.001473  p :     3.007881
      px      :     1.001711
      py      :     1.004697
      dz2     :     0.055307  d :     0.398800
      dxz     :     0.104387
      dyz     :     0.089859
      dx2y2   :     0.085748
      dxy     :     0.063497
      f0      :     0.005355  f :     0.045020
      f+1     :     0.006878
      f-1     :     0.006865
      f+2     :     0.006684
      f-2     :     0.005830
      f+3     :     0.007110
      f-3     :     0.006297
 35 H s       :     0.816038  s :     0.816038
      pz      :     0.015722  p :     0.067838
      px      :     0.019190
      py      :     0.032926
 36 H s       :     0.811700  s :     0.811700
      pz      :     0.033322  p :     0.057783
      px      :     0.012332
      py      :     0.012129
 37 H s       :     0.799905  s :     0.799905
      pz      :     0.029946  p :     0.067972
      px      :     0.014539
      py      :     0.023487
 38 H s       :     0.811462  s :     0.811462
      pz      :     0.018533  p :     0.062063
      px      :     0.026607
      py      :     0.016923
 39 H s       :     0.811634  s :     0.811634
      pz      :     0.017729  p :     0.061732
      px      :     0.013098
      py      :     0.030905
 40 H s       :     0.814901  s :     0.814901
      pz      :     0.028848  p :     0.063180
      px      :     0.018230
      py      :     0.016102
 41 H s       :     0.817125  s :     0.817125
      pz      :     0.012002  p :     0.055270
      px      :     0.021374
      py      :     0.021895
 42 H s       :     0.813180  s :     0.813180
      pz      :     0.037462  p :     0.068734
      px      :     0.015391
      py      :     0.015880
 43 H s       :     0.809807  s :     0.809807
      pz      :     0.025824  p :     0.067349
      px      :     0.025402
      py      :     0.016122
 44 H s       :     0.806249  s :     0.806249
      pz      :     0.024759  p :     0.065985
      px      :     0.013905
      py      :     0.027321
 45 C s       :     2.769414  s :     2.769414
      pz      :     1.015101  p :     3.001142
      px      :     1.000348
      py      :     0.985693
      dz2     :     0.056156  d :     0.433058
      dxz     :     0.079471
      dyz     :     0.086498
      dx2y2   :     0.100873
      dxy     :     0.110061
      f0      :     0.004630  f :     0.047390
      f+1     :     0.005268
      f-1     :     0.005659
      f+2     :     0.005683
      f-2     :     0.006822
      f+3     :     0.010120
      f-3     :     0.009208
 46 C s       :     2.771098  s :     2.771098
      pz      :     1.010696  p :     2.997921
      px      :     1.000181
      py      :     0.987045
      dz2     :     0.078946  d :     0.450650
      dxz     :     0.069226
      dyz     :     0.079581
      dx2y2   :     0.107923
      dxy     :     0.114975
      f0      :     0.007669  f :     0.049452
      f+1     :     0.004161
      f-1     :     0.003928
      f+2     :     0.005506
      f-2     :     0.006428
      f+3     :     0.009420
      f-3     :     0.012339
 47 C s       :     2.783285  s :     2.783285
      pz      :     0.997715  p :     2.991778
      px      :     0.991810
      py      :     1.002254
      dz2     :     0.064270  d :     0.423027
      dxz     :     0.099896
      dyz     :     0.060331
      dx2y2   :     0.098136
      dxy     :     0.100394
      f0      :     0.005992  f :     0.046842
      f+1     :     0.005338
      f-1     :     0.004037
      f+2     :     0.004987
      f-2     :     0.005974
      f+3     :     0.008565
      f-3     :     0.011950
 48 C s       :     2.767205  s :     2.767205
      pz      :     1.020010  p :     3.004502
      px      :     0.992319
      py      :     0.992173
      dz2     :     0.059866  d :     0.421528
      dxz     :     0.062600
      dyz     :     0.092023
      dx2y2   :     0.107527
      dxy     :     0.099512
      f0      :     0.004772  f :     0.046200
      f+1     :     0.004321
      f-1     :     0.005574
      f+2     :     0.007261
      f-2     :     0.005544
      f+3     :     0.009783
      f-3     :     0.008945
 49 C s       :     2.778264  s :     2.778264
      pz      :     1.014444  p :     3.002120
      px      :     0.997408
      py      :     0.990268
      dz2     :     0.045694  d :     0.411646
      dxz     :     0.094901
      dyz     :     0.076344
      dx2y2   :     0.103348
      dxy     :     0.091359
      f0      :     0.004027  f :     0.045886
      f+1     :     0.005191
      f-1     :     0.005389
      f+2     :     0.006109
      f-2     :     0.004619
      f+3     :     0.012128
      f-3     :     0.008423
 50 H s       :     0.815908  s :     0.815908
      pz      :     0.032523  p :     0.067797
      px      :     0.016601
      py      :     0.018673
 51 H s       :     0.809661  s :     0.809661
      pz      :     0.025486  p :     0.061758
      px      :     0.018652
      py      :     0.017620
 52 H s       :     0.811044  s :     0.811044
      pz      :     0.034478  p :     0.065397
      px      :     0.014691
      py      :     0.016228
 53 H s       :     0.817049  s :     0.817049
      pz      :     0.017150  p :     0.057546
      px      :     0.015461
      py      :     0.024934
 54 H s       :     0.810457  s :     0.810457
      pz      :     0.024480  p :     0.057745
      px      :     0.021236
      py      :     0.012029
 55 H s       :     0.812113  s :     0.812113
      pz      :     0.032089  p :     0.060392
      px      :     0.015628
      py      :     0.012675
 56 H s       :     0.813711  s :     0.813711
      pz      :     0.032769  p :     0.065690
      px      :     0.013974
      py      :     0.018947
 57 H s       :     0.811764  s :     0.811764
      pz      :     0.027490  p :     0.071268
      px      :     0.016739
      py      :     0.027039
 58 H s       :     0.813118  s :     0.813118
      pz      :     0.028021  p :     0.067448
      px      :     0.024457
      py      :     0.014970
 59 H s       :     0.812327  s :     0.812327
      pz      :     0.026806  p :     0.057715
      px      :     0.013897
      py      :     0.017012
 60 C s       :     2.783891  s :     2.783891
      pz      :     1.001922  p :     3.004893
      px      :     0.995875
      py      :     1.007096
      dz2     :     0.092613  d :     0.414978
      dxz     :     0.094226
      dyz     :     0.084533
      dx2y2   :     0.060649
      dxy     :     0.082958
      f0      :     0.008711  f :     0.045975
      f+1     :     0.009417
      f-1     :     0.006598
      f+2     :     0.005150
      f-2     :     0.005189
      f+3     :     0.005895
      f-3     :     0.005017
 61 C s       :     2.783737  s :     2.783737
      pz      :     1.000781  p :     3.000228
      px      :     0.983763
      py      :     1.015684
      dz2     :     0.102334  d :     0.418955
      dxz     :     0.103502
      dyz     :     0.074141
      dx2y2   :     0.051945
      dxy     :     0.087033
      f0      :     0.007014  f :     0.045043
      f+1     :     0.010377
      f-1     :     0.007605
      f+2     :     0.005444
      f-2     :     0.005439
      f+3     :     0.005219
      f-3     :     0.003944
 62 C s       :     2.778086  s :     2.778086
      pz      :     0.995986  p :     3.002807
      px      :     0.992314
      py      :     1.014507
      dz2     :     0.060398  d :     0.409503
      dxz     :     0.095115
      dyz     :     0.108949
      dx2y2   :     0.084642
      dxy     :     0.060397
      f0      :     0.008481  f :     0.045358
      f+1     :     0.009793
      f-1     :     0.002703
      f+2     :     0.007490
      f-2     :     0.005464
      f+3     :     0.004951
      f-3     :     0.006476
 63 C s       :     2.769250  s :     2.769250
      pz      :     0.997401  p :     3.005024
      px      :     0.993096
      py      :     1.014527
      dz2     :     0.122876  d :     0.424859
      dxz     :     0.094945
      dyz     :     0.066318
      dx2y2   :     0.066258
      dxy     :     0.074462
      f0      :     0.007266  f :     0.047004
      f+1     :     0.008471
      f-1     :     0.009024
      f+2     :     0.007418
      f-2     :     0.006793
      f+3     :     0.003256
      f-3     :     0.004778
 64 C s       :     2.785354  s :     2.785354
      pz      :     0.992282  p :     2.994870
      px      :     0.992589
      py      :     1.009998
      dz2     :     0.077579  d :     0.415759
      dxz     :     0.090877
      dyz     :     0.090355
      dx2y2   :     0.081712
      dxy     :     0.075237
      f0      :     0.008268  f :     0.045121
      f+1     :     0.008005
      f-1     :     0.004531
      f+2     :     0.008095
      f-2     :     0.004103
      f+3     :     0.005975
      f-3     :     0.006144
 65 H s       :     0.815570  s :     0.815570
      pz      :     0.017493  p :     0.064329
      px      :     0.017896
      py      :     0.028940
 66 H s       :     0.809244  s :     0.809244
      pz      :     0.015170  p :     0.060872
      px      :     0.016241
      py      :     0.029461
 67 H s       :     0.816084  s :     0.816084
      pz      :     0.013265  p :     0.057521
      px      :     0.021747
      py      :     0.022509
 68 H s       :     0.814855  s :     0.814855
      pz      :     0.017238  p :     0.068302
      px      :     0.017549
      py      :     0.033515
 69 H s       :     0.813415  s :     0.813415
      pz      :     0.021086  p :     0.065238
      px      :     0.014491
      py      :     0.029661
 70 H s       :     0.815102  s :     0.815102
      pz      :     0.020580  p :     0.064290
      px      :     0.015027
      py      :     0.028682
 71 H s       :     0.813702  s :     0.813702
      pz      :     0.014827  p :     0.068479
      px      :     0.017131
      py      :     0.036521
 72 H s       :     0.810376  s :     0.810376
      pz      :     0.014099  p :     0.063722
      px      :     0.027908
      py      :     0.021715
 73 H s       :     0.813941  s :     0.813941
      pz      :     0.023748  p :     0.059913
      px      :     0.012664
      py      :     0.023501
 74 H s       :     0.815695  s :     0.815695
      pz      :     0.015533  p :     0.064590
      px      :     0.017339
      py      :     0.031718
 75 C s       :     2.775451  s :     2.775451
      pz      :     1.009332  p :     3.005546
      px      :     1.003908
      py      :     0.992306
      dz2     :     0.072249  d :     0.407417
      dxz     :     0.078528
      dyz     :     0.059118
      dx2y2   :     0.105275
      dxy     :     0.092248
      f0      :     0.006263  f :     0.045015
      f+1     :     0.003384
      f-1     :     0.003735
      f+2     :     0.007568
      f-2     :     0.006507
      f+3     :     0.009669
      f-3     :     0.007890
 76 C s       :     2.776968  s :     2.776968
      pz      :     1.012498  p :     3.009063
      px      :     1.001850
      py      :     0.994715
      dz2     :     0.047548  d :     0.422231
      dxz     :     0.075882
      dyz     :     0.103422
      dx2y2   :     0.093027
      dxy     :     0.102353
      f0      :     0.003622  f :     0.046409
      f+1     :     0.007292
      f-1     :     0.005134
      f+2     :     0.005014
      f-2     :     0.006322
      f+3     :     0.010871
      f-3     :     0.008153
 77 C s       :     2.779514  s :     2.779514
      pz      :     0.994045  p :     2.994877
      px      :     0.996693
      py      :     1.004139
      dz2     :     0.063551  d :     0.425582
      dxz     :     0.090595
      dyz     :     0.074972
      dx2y2   :     0.098900
      dxy     :     0.097563
      f0      :     0.005521  f :     0.048096
      f+1     :     0.005355
      f-1     :     0.006147
      f+2     :     0.006161
      f-2     :     0.005825
      f+3     :     0.008866
      f-3     :     0.010222
 78 C s       :     2.768131  s :     2.768131
      pz      :     0.992428  p :     2.991303
      px      :     1.006235
      py      :     0.992641
      dz2     :     0.083469  d :     0.455096
      dxz     :     0.076503
      dyz     :     0.079841
      dx2y2   :     0.097743
      dxy     :     0.117540
      f0      :     0.005721  f :     0.053241
      f+1     :     0.007832
      f-1     :     0.003639
      f+2     :     0.006890
      f-2     :     0.008953
      f+3     :     0.008607
      f-3     :     0.011598
 79 C s       :     2.761488  s :     2.761488
      pz      :     1.010090  p :     3.002202
      px      :     1.010135
      py      :     0.981977
      dz2     :     0.056574  d :     0.432706
      dxz     :     0.086992
      dyz     :     0.100487
      dx2y2   :     0.095509
      dxy     :     0.093143
      f0      :     0.003585  f :     0.050108
      f+1     :     0.009090
      f-1     :     0.006876
      f+2     :     0.006575
      f-2     :     0.005095
      f+3     :     0.007954
      f-3     :     0.010934
 80 H s       :     0.813681  s :     0.813681
      pz      :     0.034263  p :     0.061121
      px      :     0.013928
      py      :     0.012930
 81 H s       :     0.810934  s :     0.810934
      pz      :     0.024224  p :     0.071462
      px      :     0.029565
      py      :     0.017673
 82 H s       :     0.815243  s :     0.815243
      pz      :     0.025398  p :     0.067938
      px      :     0.016084
      py      :     0.026456
 83 H s       :     0.817105  s :     0.817105
      pz      :     0.027920  p :     0.061227
      px      :     0.015141
      py      :     0.018166
 84 H s       :     0.808183  s :     0.808183
      pz      :     0.031958  p :     0.059744
      px      :     0.013709
      py      :     0.014076
 85 H s       :     0.806532  s :     0.806532
      pz      :     0.024792  p :     0.061173
      px      :     0.023659
      py      :     0.012722
 86 H s       :     0.808096  s :     0.808096
      pz      :     0.032500  p :     0.061122
      px      :     0.014786
      py      :     0.013835
 87 H s       :     0.807934  s :     0.807934
      pz      :     0.019697  p :     0.059295
      px      :     0.018602
      py      :     0.020996
 88 H s       :     0.808644  s :     0.808644
      pz      :     0.027191  p :     0.064310
      px      :     0.020596
      py      :     0.016524
 89 H s       :     0.813798  s :     0.813798
      pz      :     0.031250  p :     0.075203
      px      :     0.018761
      py      :     0.025192


                      *****************************
                      * 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      6.1565     6.0000    -0.1565     3.9409     3.6209     0.3200
  1 C      6.1818     6.0000    -0.1818     4.0079     3.6886     0.3193
  2 C      6.1717     6.0000    -0.1717     4.0282     3.7124     0.3159
  3 C      6.1537     6.0000    -0.1537     4.0337     3.7141     0.3196
  4 C      6.1812     6.0000    -0.1812     3.9679     3.6394     0.3285
  5 H      0.9155     1.0000     0.0845     0.9843     0.9313     0.0530
  6 H      0.9152     1.0000     0.0848     0.9825     0.9315     0.0511
  7 H      0.9093     1.0000     0.0907     0.9835     0.9342     0.0493
  8 H      0.9231     1.0000     0.0769     0.9832     0.9299     0.0533
  9 H      0.9153     1.0000     0.0847     0.9888     0.9381     0.0508
 10 H      0.9103     1.0000     0.0897     0.9858     0.9344     0.0514
 11 H      0.9130     1.0000     0.0870     0.9872     0.9357     0.0515
 12 H      0.9073     1.0000     0.0927     0.9862     0.9370     0.0492
 13 H      0.9117     1.0000     0.0883     0.9826     0.9297     0.0529
 14 H      0.9340     1.0000     0.0660     1.0032     0.9492     0.0540
 15 C      6.1836     6.0000    -0.1836     4.0199     3.7000     0.3199
 16 C      6.1605     6.0000    -0.1605     3.9939     3.6648     0.3291
 17 C      6.2267     6.0000    -0.2267     4.0006     3.6628     0.3377
 18 C      6.1501     6.0000    -0.1501     4.0086     3.6884     0.3201
 19 C      6.1814     6.0000    -0.1814     4.0112     3.6898     0.3214
 20 H      0.9031     1.0000     0.0969     0.9842     0.9341     0.0501
 21 H      0.9206     1.0000     0.0794     0.9773     0.9226     0.0547
 22 H      0.9085     1.0000     0.0915     0.9762     0.9248     0.0513
 23 H      0.8977     1.0000     0.1023     0.9799     0.9286     0.0513
 24 H      0.8981     1.0000     0.1019     0.9772     0.9249     0.0523
 25 H      0.9042     1.0000     0.0958     0.9787     0.9250     0.0538
 26 H      0.9238     1.0000     0.0762     0.9822     0.9284     0.0538
 27 H      0.8980     1.0000     0.1020     0.9842     0.9328     0.0514
 28 H      0.9179     1.0000     0.0821     0.9861     0.9361     0.0500
 29 H      0.9140     1.0000     0.0860     0.9831     0.9308     0.0522
 30 C      6.2468     6.0000    -0.2468     4.0571     3.7207     0.3364
 31 C      6.0617     6.0000    -0.0617     3.9318     3.6148     0.3169
 32 C      6.1967     6.0000    -0.1967     3.9704     3.6425     0.3279
 33 C      6.2207     6.0000    -0.2207     4.0517     3.7199     0.3318
 34 C      6.0253     6.0000    -0.0253     4.0075     3.6922     0.3153
 35 H      0.8954     1.0000     0.1046     0.9774     0.9268     0.0507
 36 H      0.9197     1.0000     0.0803     0.9835     0.9270     0.0565
 37 H      0.9968     1.0000     0.0032     1.0366     0.9772     0.0593
 38 H      0.9142     1.0000     0.0858     0.9863     0.9339     0.0524
 39 H      0.9125     1.0000     0.0875     0.9736     0.9188     0.0548
 40 H      0.9044     1.0000     0.0956     0.9784     0.9255     0.0529
 41 H      0.9180     1.0000     0.0820     0.9835     0.9264     0.0572
 42 H      0.9397     1.0000     0.0603     1.0031     0.9482     0.0549
 43 H      0.8992     1.0000     0.1008     0.9832     0.9341     0.0491
 44 H      0.9650     1.0000     0.0350     1.0275     0.9731     0.0545
 45 C      6.1711     6.0000    -0.1711     3.9937     3.6718     0.3219
 46 C      6.1930     6.0000    -0.1930     3.9941     3.6700     0.3241
 47 C      6.1483     6.0000    -0.1483     4.0157     3.6940     0.3217
 48 C      6.1599     6.0000    -0.1599     4.0185     3.7020     0.3165
 49 C      6.1746     6.0000    -0.1746     3.9886     3.6645     0.3241
 50 H      0.9097     1.0000     0.0903     0.9836     0.9313     0.0523
 51 H      0.9160     1.0000     0.0840     0.9838     0.9313     0.0525
 52 H      0.9256     1.0000     0.0744     0.9819     0.9288     0.0531
 53 H      0.9023     1.0000     0.0977     0.9825     0.9284     0.0541
 54 H      0.9126     1.0000     0.0874     0.9869     0.9331     0.0538
 55 H      0.9182     1.0000     0.0818     0.9869     0.9338     0.0531
 56 H      0.9090     1.0000     0.0910     0.9841     0.9330     0.0511
 57 H      0.9168     1.0000     0.0832     0.9877     0.9374     0.0503
 58 H      0.9080     1.0000     0.0920     0.9876     0.9374     0.0503
 59 H      0.9329     1.0000     0.0671     0.9987     0.9422     0.0565
 60 C      6.1797     6.0000    -0.1797     3.9697     3.6439     0.3258
 61 C      6.1910     6.0000    -0.1910     3.9819     3.6549     0.3270
 62 C      6.1589     6.0000    -0.1589     4.0085     3.6897     0.3188
 63 C      6.1545     6.0000    -0.1545     4.0097     3.6952     0.3145
 64 C      6.1573     6.0000    -0.1573     4.0067     3.6836     0.3230
 65 H      0.8927     1.0000     0.1073     0.9780     0.9273     0.0507
 66 H      0.9332     1.0000     0.0668     0.9907     0.9353     0.0554
 67 H      0.9038     1.0000     0.0962     0.9794     0.9254     0.0540
 68 H      0.9341     1.0000     0.0659     0.9975     0.9440     0.0535
 69 H      0.9194     1.0000     0.0806     0.9921     0.9406     0.0515
 70 H      0.9093     1.0000     0.0907     0.9819     0.9309     0.0510
 71 H      0.9099     1.0000     0.0901     0.9842     0.9346     0.0496
 72 H      0.9227     1.0000     0.0773     0.9897     0.9373     0.0524
 73 H      0.9160     1.0000     0.0840     0.9851     0.9316     0.0534
 74 H      0.9160     1.0000     0.0840     0.9867     0.9350     0.0516
 75 C      6.1802     6.0000    -0.1802     4.0233     3.7012     0.3221
 76 C      6.1501     6.0000    -0.1501     3.9370     3.6136     0.3234
 77 C      6.1719     6.0000    -0.1719     4.0437     3.7226     0.3211
 78 C      6.1542     6.0000    -0.1542     3.9916     3.6730     0.3186
 79 C      6.1458     6.0000    -0.1458     3.9901     3.6760     0.3142
 80 H      0.9099     1.0000     0.0901     0.9883     0.9354     0.0529
 81 H      0.9110     1.0000     0.0890     0.9882     0.9385     0.0496
 82 H      0.9534     1.0000     0.0466     1.0153     0.9592     0.0561
 83 H      0.9138     1.0000     0.0862     0.9845     0.9307     0.0538
 84 H      0.9091     1.0000     0.0909     0.9845     0.9317     0.0528
 85 H      0.9118     1.0000     0.0882     0.9860     0.9335     0.0525
 86 H      0.9202     1.0000     0.0798     0.9870     0.9341     0.0529
 87 H      0.9242     1.0000     0.0758     0.9888     0.9349     0.0539
 88 H      0.9225     1.0000     0.0775     0.9902     0.9378     0.0524
 89 H      0.9215     1.0000     0.0785     0.9918     0.9433     0.0486

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8896 B(  0-C ,  4-C ) :   0.8883 B(  0-C ,  5-H ) :   0.9467 
B(  0-C ,  6-H ) :   0.9560 B(  1-C ,  2-C ) :   0.9137 B(  1-C ,  7-H ) :   0.9605 
B(  1-C ,  8-H ) :   0.9617 B(  2-C ,  3-C ) :   0.9226 B(  2-C ,  9-H ) :   0.9554 
B(  2-C , 10-H ) :   0.9519 B(  3-C ,  4-C ) :   0.9027 B(  3-C , 11-H ) :   0.9532 
B(  3-C , 12-H ) :   0.9574 B(  4-C , 13-H ) :   0.9486 B(  4-C , 14-H ) :   0.9533 
B( 15-C , 16-C ) :   0.9164 B( 15-C , 19-C ) :   0.9147 B( 15-C , 20-H ) :   0.9520 
B( 15-C , 21-H ) :   0.9521 B( 16-C , 17-C ) :   0.8950 B( 16-C , 22-H ) :   0.9527 
B( 16-C , 23-H ) :   0.9386 B( 17-C , 18-C ) :   0.9060 B( 17-C , 24-H ) :   0.9532 
B( 17-C , 25-H ) :   0.9374 B( 18-C , 19-C ) :   0.9150 B( 18-C , 26-H ) :   0.9606 
B( 18-C , 27-H ) :   0.9433 B( 19-C , 28-H ) :   0.9605 B( 19-C , 29-H ) :   0.9435 
B( 30-C , 31-C ) :   0.8999 B( 30-C , 34-C ) :   0.9109 B( 30-C , 35-H ) :   0.9512 
B( 30-C , 36-H ) :   0.9630 B( 31-C , 32-C ) :   0.8974 B( 31-C , 37-H ) :   0.9500 
B( 31-C , 38-H ) :   0.9392 B( 32-C , 33-C ) :   0.8855 B( 32-C , 39-H ) :   0.9587 
B( 32-C , 40-H ) :   0.9530 B( 33-C , 34-C ) :   0.9381 B( 33-C , 41-H ) :   0.9456 
B( 33-C , 42-H ) :   0.9637 B( 34-C , 43-H ) :   0.9404 B( 34-C , 44-H ) :   0.9566 
B( 45-C , 46-C ) :   0.8982 B( 45-C , 49-C ) :   0.9067 B( 45-C , 50-H ) :   0.9463 
B( 45-C , 51-H ) :   0.9554 B( 46-C , 47-C ) :   0.9095 B( 46-C , 52-H ) :   0.9619 
B( 46-C , 53-H ) :   0.9402 B( 47-C , 48-C ) :   0.9297 B( 47-C , 54-H ) :   0.9424 
B( 47-C , 55-H ) :   0.9428 B( 48-C , 49-C ) :   0.8921 B( 48-C , 56-H ) :   0.9476 
B( 48-C , 57-H ) :   0.9619 B( 49-C , 58-H ) :   0.9524 B( 49-C , 59-H ) :   0.9487 
B( 60-C , 61-C ) :   0.8937 B( 60-C , 64-C ) :   0.9008 B( 60-C , 65-H ) :   0.9376 
B( 60-C , 66-H ) :   0.9522 B( 61-C , 62-C ) :   0.9011 B( 61-C , 67-H ) :   0.9437 
B( 61-C , 68-H ) :   0.9568 B( 62-C , 63-C ) :   0.9163 B( 62-C , 69-H ) :   0.9527 
B( 62-C , 70-H ) :   0.9476 B( 63-C , 64-C ) :   0.9146 B( 63-C , 71-H ) :   0.9497 
B( 63-C , 72-H ) :   0.9520 B( 64-C , 73-H ) :   0.9470 B( 64-C , 74-H ) :   0.9525 
B( 75-C , 76-C ) :   0.8937 B( 75-C , 79-C ) :   0.9184 B( 75-C , 80-H ) :   0.9459 
B( 75-C , 81-H ) :   0.9530 B( 76-C , 77-C ) :   0.8964 B( 76-C , 82-H ) :   0.9492 
B( 76-C , 83-H ) :   0.9435 B( 77-C , 78-C ) :   0.9363 B( 77-C , 84-H ) :   0.9466 
B( 77-C , 85-H ) :   0.9496 B( 78-C , 79-C ) :   0.8872 B( 78-C , 86-H ) :   0.9522 
B( 78-C , 87-H ) :   0.9463 B( 79-C , 88-H ) :   0.9596 B( 79-C , 89-H ) :   0.9586 



                *******************************************
                * 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 :   -0.206714
   1 C :   -0.231765
   2 C :   -0.223191
   3 C :   -0.204038
   4 C :   -0.235461
   5 H :    0.108392
   6 H :    0.115028
   7 H :    0.116841
   8 H :    0.103290
   9 H :    0.110382
  10 H :    0.113972
  11 H :    0.110090
  12 H :    0.115534
  13 H :    0.114531
  14 H :    0.095699
  15 C :   -0.231505
  16 C :   -0.218609
  17 C :   -0.266265
  18 C :   -0.198492
  19 C :   -0.229814
  20 H :    0.120220
  21 H :    0.106608
  22 H :    0.119374
  23 H :    0.119380
  24 H :    0.125615
  25 H :    0.116064
  26 H :    0.107865
  27 H :    0.120596
  28 H :    0.110313
  29 H :    0.109661
  30 C :   -0.285136
  31 C :   -0.126500
  32 C :   -0.249778
  33 C :   -0.256634
  34 C :   -0.105714
  35 H :    0.127131
  36 H :    0.108097
  37 H :    0.036799
  38 H :    0.109550
  39 H :    0.116595
  40 H :    0.121321
  41 H :    0.107747
  42 H :    0.089237
  43 H :    0.121317
  44 H :    0.066890
  45 C :   -0.221257
  46 C :   -0.238317
  47 C :   -0.194230
  48 C :   -0.215843
  49 C :   -0.226586
  50 H :    0.114005
  51 H :    0.107479
  52 H :    0.101096
  53 H :    0.120772
  54 H :    0.110264
  55 H :    0.104656
  56 H :    0.114307
  57 H :    0.111069
  58 H :    0.115817
  59 H :    0.100160
  60 C :   -0.225036
  61 C :   -0.240022
  62 C :   -0.210579
  63 C :   -0.207359
  64 C :   -0.209777
  65 H :    0.130164
  66 H :    0.092792
  67 H :    0.120298
  68 H :    0.095531
  69 H :    0.106746
  70 H :    0.114165
  71 H :    0.113449
  72 H :    0.104567
  73 H :    0.109253
  74 H :    0.107836
  75 C :   -0.225748
  76 C :   -0.222968
  77 C :   -0.208949
  78 C :   -0.203442
  79 C :   -0.201412
  80 H :    0.115281
  81 H :    0.113888
  82 H :    0.084214
  83 H :    0.113688
  84 H :    0.112305
  85 H :    0.109737
  86 H :    0.103433
  87 H :    0.101910
  88 H :    0.103266
  89 H :    0.104851
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.269694
   1 C :   -0.262955
   2 C :   -0.258729
   3 C :   -0.237671
   4 C :   -0.262656
   5 H :    0.133916
   6 H :    0.135985
   7 H :    0.120673
   8 H :    0.132867
   9 H :    0.128834
  10 H :    0.131892
  11 H :    0.131168
  12 H :    0.123316
  13 H :    0.131390
  14 H :    0.130625
  15 C :   -0.277944
  16 C :   -0.249734
  17 C :   -0.266307
  18 C :   -0.269317
  19 C :   -0.264866
  20 H :    0.129294
  21 H :    0.136961
  22 H :    0.122478
  23 H :    0.136180
  24 H :    0.127063
  25 H :    0.133100
  26 H :    0.138942
  27 H :    0.134103
  28 H :    0.121163
  29 H :    0.129879
  30 C :   -0.262347
  31 C :   -0.263781
  32 C :   -0.292126
  33 C :   -0.270498
  34 C :   -0.250000
  35 H :    0.125506
  36 H :    0.142477
  37 H :    0.140736
  38 H :    0.136564
  39 H :    0.137581
  40 H :    0.132293
  41 H :    0.140018
  42 H :    0.127256
  43 H :    0.131291
  44 H :    0.136734
  45 C :   -0.271279
  46 C :   -0.289399
  47 C :   -0.264531
  48 C :   -0.259150
  49 C :   -0.258178
  50 H :    0.124888
  51 H :    0.139009
  52 H :    0.133281
  53 H :    0.136629
  54 H :    0.142818
  55 H :    0.137483
  56 H :    0.130229
  57 H :    0.125951
  58 H :    0.128424
  59 H :    0.140874
  60 C :   -0.269455
  61 C :   -0.267992
  62 C :   -0.255390
  63 C :   -0.265703
  64 C :   -0.260758
  65 H :    0.129292
  66 H :    0.140250
  67 H :    0.137343
  68 H :    0.126256
  69 H :    0.131135
  70 H :    0.130131
  71 H :    0.126612
  72 H :    0.136442
  73 H :    0.136870
  74 H :    0.129286
  75 C :   -0.253070
  76 C :   -0.275382
  77 C :   -0.267860
  78 C :   -0.287350
  79 C :   -0.265362
  80 H :    0.135937
  81 H :    0.126411
  82 H :    0.125788
  83 H :    0.131844
  84 H :    0.142774
  85 H :    0.142370
  86 H :    0.140733
  87 H :    0.143878
  88 H :    0.137105
  89 H :    0.119152

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771433  s :     2.771433
      pz      :     1.027016  p :     3.032476
      px      :     1.002836
      py      :     1.002624
      dz2     :     0.091863  d :     0.417952
      dxz     :     0.073851
      dyz     :     0.047094
      dx2y2   :     0.114515
      dxy     :     0.090630
      f0      :     0.006935  f :     0.047832
      f+1     :     0.005619
      f-1     :     0.002395
      f+2     :     0.007190
      f-2     :     0.007735
      f+3     :     0.009492
      f-3     :     0.008466
  1 C s       :     2.769760  s :     2.769760
      pz      :     1.031014  p :     3.022667
      px      :     0.995216
      py      :     0.996437
      dz2     :     0.047703  d :     0.423531
      dxz     :     0.098941
      dyz     :     0.085428
      dx2y2   :     0.099405
      dxy     :     0.092053
      f0      :     0.003638  f :     0.046997
      f+1     :     0.005688
      f-1     :     0.008062
      f+2     :     0.005853
      f-2     :     0.005898
      f+3     :     0.010811
      f-3     :     0.007047
  2 C s       :     2.774076  s :     2.774076
      pz      :     1.030418  p :     3.033133
      px      :     0.991879
      py      :     1.010836
      dz2     :     0.070650  d :     0.406374
      dxz     :     0.071370
      dyz     :     0.068685
      dx2y2   :     0.090756
      dxy     :     0.104913
      f0      :     0.005596  f :     0.045147
      f+1     :     0.003869
      f-1     :     0.004247
      f+2     :     0.006989
      f-2     :     0.007358
      f+3     :     0.008661
      f-3     :     0.008426
  3 C s       :     2.789370  s :     2.789370
      pz      :     1.032152  p :     3.025936
      px      :     0.992931
      py      :     1.000853
      dz2     :     0.050361  d :     0.380084
      dxz     :     0.085349
      dyz     :     0.071660
      dx2y2   :     0.086995
      dxy     :     0.085719
      f0      :     0.003945  f :     0.042280
      f+1     :     0.006287
      f-1     :     0.004426
      f+2     :     0.006386
      f-2     :     0.004941
      f+3     :     0.007100
      f-3     :     0.009194
  4 C s       :     2.787871  s :     2.787871
      pz      :     1.025791  p :     3.028748
      px      :     1.006910
      py      :     0.996048
      dz2     :     0.045519  d :     0.401959
      dxz     :     0.096571
      dyz     :     0.073887
      dx2y2   :     0.087520
      dxy     :     0.098463
      f0      :     0.003480  f :     0.044077
      f+1     :     0.005300
      f-1     :     0.007162
      f+2     :     0.003733
      f-2     :     0.006897
      f+3     :     0.008466
      f-3     :     0.009039
  5 H s       :     0.801689  s :     0.801689
      pz      :     0.017544  p :     0.064395
      px      :     0.013801
      py      :     0.033051
  6 H s       :     0.793172  s :     0.793172
      pz      :     0.037946  p :     0.070843
      px      :     0.017149
      py      :     0.015748
  7 H s       :     0.806158  s :     0.806158
      pz      :     0.027614  p :     0.073170
      px      :     0.028950
      py      :     0.016607
  8 H s       :     0.802310  s :     0.802310
      pz      :     0.025837  p :     0.064822
      px      :     0.017313
      py      :     0.021672
  9 H s       :     0.801115  s :     0.801115
      pz      :     0.022736  p :     0.070051
      px      :     0.022608
      py      :     0.024708
 10 H s       :     0.801900  s :     0.801900
      pz      :     0.034988  p :     0.066208
      px      :     0.016102
      py      :     0.015118
 11 H s       :     0.802740  s :     0.802740
      pz      :     0.024914  p :     0.066091
      px      :     0.015413
      py      :     0.025764
 12 H s       :     0.804893  s :     0.804893
      pz      :     0.033534  p :     0.071791
      px      :     0.021023
      py      :     0.017233
 13 H s       :     0.804458  s :     0.804458
      pz      :     0.028671  p :     0.064152
      px      :     0.020499
      py      :     0.014981
 14 H s       :     0.802012  s :     0.802012
      pz      :     0.024246  p :     0.067363
      px      :     0.022973
      py      :     0.020144
 15 C s       :     2.770510  s :     2.770510
      pz      :     1.019262  p :     3.025207
      px      :     0.998323
      py      :     1.007621
      dz2     :     0.054864  d :     0.433413
      dxz     :     0.092622
      dyz     :     0.092455
      dx2y2   :     0.106570
      dxy     :     0.086903
      f0      :     0.004057  f :     0.048814
      f+1     :     0.005636
      f-1     :     0.008357
      f+2     :     0.007580
      f-2     :     0.004845
      f+3     :     0.011073
      f-3     :     0.007266
 16 C s       :     2.792195  s :     2.792195
      pz      :     1.029774  p :     3.035235
      px      :     1.007057
      py      :     0.998404
      dz2     :     0.052663  d :     0.379788
      dxz     :     0.078715
      dyz     :     0.084703
      dx2y2   :     0.070188
      dxy     :     0.093520
      f0      :     0.003488  f :     0.042516
      f+1     :     0.008567
      f-1     :     0.004268
      f+2     :     0.005032
      f-2     :     0.006597
      f+3     :     0.008209
      f-3     :     0.006356
 17 C s       :     2.794483  s :     2.794483
      pz      :     1.034838  p :     3.031870
      px      :     1.000257
      py      :     0.996775
      dz2     :     0.083857  d :     0.397555
      dxz     :     0.058652
      dyz     :     0.064349
      dx2y2   :     0.101185
      dxy     :     0.089512
      f0      :     0.005650  f :     0.042399
      f+1     :     0.002729
      f-1     :     0.004707
      f+2     :     0.006756
      f-2     :     0.007194
      f+3     :     0.007387
      f-3     :     0.007975
 18 C s       :     2.777979  s :     2.777979
      pz      :     1.011456  p :     3.027026
      px      :     1.007170
      py      :     1.008400
      dz2     :     0.066345  d :     0.417345
      dxz     :     0.079935
      dyz     :     0.096761
      dx2y2   :     0.072727
      dxy     :     0.101578
      f0      :     0.004770  f :     0.046967
      f+1     :     0.007398
      f-1     :     0.006771
      f+2     :     0.005639
      f-2     :     0.006951
      f+3     :     0.007051
      f-3     :     0.008386
 19 C s       :     2.770030  s :     2.770030
      pz      :     1.015325  p :     3.026545
      px      :     1.009806
      py      :     1.001414
      dz2     :     0.107126  d :     0.422523
      dxz     :     0.052573
      dyz     :     0.070038
      dx2y2   :     0.077242
      dxy     :     0.115544
      f0      :     0.005447  f :     0.045767
      f+1     :     0.005353
      f-1     :     0.005301
      f+2     :     0.008317
      f-2     :     0.006437
      f+3     :     0.006643
      f-3     :     0.008270
 20 H s       :     0.803038  s :     0.803038
      pz      :     0.029602  p :     0.067668
      px      :     0.016726
      py      :     0.021341
 21 H s       :     0.802460  s :     0.802460
      pz      :     0.020320  p :     0.060579
      px      :     0.026927
      py      :     0.013333
 22 H s       :     0.803504  s :     0.803504
      pz      :     0.032714  p :     0.074018
      px      :     0.021263
      py      :     0.020040
 23 H s       :     0.799963  s :     0.799963
      pz      :     0.023240  p :     0.063857
      px      :     0.016761
      py      :     0.023856
 24 H s       :     0.804657  s :     0.804657
      pz      :     0.038018  p :     0.068280
      px      :     0.016145
      py      :     0.014118
 25 H s       :     0.805551  s :     0.805551
      pz      :     0.017431  p :     0.061349
      px      :     0.031264
      py      :     0.012654
 26 H s       :     0.794836  s :     0.794836
      pz      :     0.029535  p :     0.066223
      px      :     0.019086
      py      :     0.017602
 27 H s       :     0.803587  s :     0.803587
      pz      :     0.017966  p :     0.062309
      px      :     0.019959
      py      :     0.024384
 28 H s       :     0.805121  s :     0.805121
      pz      :     0.018639  p :     0.073716
      px      :     0.029465
      py      :     0.025612
 29 H s       :     0.805127  s :     0.805127
      pz      :     0.034644  p :     0.064993
      px      :     0.015920
      py      :     0.014429
 30 C s       :     2.790230  s :     2.790230
      pz      :     1.009591  p :     3.021219
      px      :     0.999446
      py      :     1.012183
      dz2     :     0.099841  d :     0.407262
      dxz     :     0.069730
      dyz     :     0.037642
      dx2y2   :     0.093518
      dxy     :     0.106531
      f0      :     0.005647  f :     0.043636
      f+1     :     0.005897
      f-1     :     0.003512
      f+2     :     0.005890
      f-2     :     0.007470
      f+3     :     0.008578
      f-3     :     0.006643
 31 C s       :     2.778585  s :     2.778585
      pz      :     1.016611  p :     3.028696
      px      :     1.006347
      py      :     1.005738
      dz2     :     0.069263  d :     0.409023
      dxz     :     0.078807
      dyz     :     0.091883
      dx2y2   :     0.075006
      dxy     :     0.094064
      f0      :     0.005277  f :     0.047476
      f+1     :     0.005462
      f-1     :     0.008310
      f+2     :     0.006390
      f-2     :     0.007066
      f+3     :     0.006448
      f-3     :     0.008524
 32 C s       :     2.770978  s :     2.770978
      pz      :     1.015621  p :     3.027117
      px      :     1.011081
      py      :     1.000415
      dz2     :     0.075465  d :     0.444935
      dxz     :     0.100976
      dyz     :     0.075430
      dx2y2   :     0.112030
      dxy     :     0.081033
      f0      :     0.005187  f :     0.049096
      f+1     :     0.008640
      f-1     :     0.005094
      f+2     :     0.008328
      f-2     :     0.005752
      f+3     :     0.006925
      f-3     :     0.009170
 33 C s       :     2.783673  s :     2.783673
      pz      :     1.017738  p :     3.019171
      px      :     0.999529
      py      :     1.001905
      dz2     :     0.107315  d :     0.422230
      dxz     :     0.061139
      dyz     :     0.060530
      dx2y2   :     0.077594
      dxy     :     0.115652
      f0      :     0.006060  f :     0.045423
      f+1     :     0.004722
      f-1     :     0.006016
      f+2     :     0.007049
      f-2     :     0.006218
      f+3     :     0.008895
      f-3     :     0.006463
 34 C s       :     2.785450  s :     2.785450
      pz      :     1.009577  p :     3.031745
      px      :     1.008381
      py      :     1.013787
      dz2     :     0.056370  d :     0.388034
      dxz     :     0.100990
      dyz     :     0.084457
      dx2y2   :     0.082584
      dxy     :     0.063633
      f0      :     0.005285  f :     0.044771
      f+1     :     0.006856
      f-1     :     0.006877
      f+2     :     0.006459
      f-2     :     0.005868
      f+3     :     0.007124
      f-3     :     0.006302
 35 H s       :     0.805385  s :     0.805385
      pz      :     0.016383  p :     0.069109
      px      :     0.019635
      py      :     0.033092
 36 H s       :     0.798479  s :     0.798479
      pz      :     0.033413  p :     0.059044
      px      :     0.012893
      py      :     0.012738
 37 H s       :     0.790129  s :     0.790129
      pz      :     0.030022  p :     0.069134
      px      :     0.015330
      py      :     0.023782
 38 H s       :     0.800056  s :     0.800056
      pz      :     0.018946  p :     0.063379
      px      :     0.026983
      py      :     0.017451
 39 H s       :     0.799197  s :     0.799197
      pz      :     0.018283  p :     0.063222
      px      :     0.013813
      py      :     0.031126
 40 H s       :     0.803208  s :     0.803208
      pz      :     0.029178  p :     0.064499
      px      :     0.018772
      py      :     0.016549
 41 H s       :     0.803425  s :     0.803425
      pz      :     0.012529  p :     0.056557
      px      :     0.021762
      py      :     0.022267
 42 H s       :     0.802745  s :     0.802745
      pz      :     0.037423  p :     0.070000
      px      :     0.016037
      py      :     0.016539
 43 H s       :     0.800209  s :     0.800209
      pz      :     0.026047  p :     0.068500
      px      :     0.025750
      py      :     0.016703
 44 H s       :     0.796090  s :     0.796090
      pz      :     0.024877  p :     0.067176
      px      :     0.014640
      py      :     0.027659
 45 C s       :     2.775424  s :     2.775424
      pz      :     1.028997  p :     3.025529
      px      :     1.007223
      py      :     0.989309
      dz2     :     0.052430  d :     0.423252
      dxz     :     0.077958
      dyz     :     0.085169
      dx2y2   :     0.098286
      dxy     :     0.109410
      f0      :     0.004671  f :     0.047073
      f+1     :     0.005122
      f-1     :     0.005470
      f+2     :     0.005838
      f-2     :     0.006680
      f+3     :     0.010109
      f-3     :     0.009182
 46 C s       :     2.777045  s :     2.777045
      pz      :     1.027253  p :     3.022261
      px      :     1.001310
      py      :     0.993699
      dz2     :     0.074258  d :     0.440908
      dxz     :     0.069924
      dyz     :     0.077602
      dx2y2   :     0.106782
      dxy     :     0.112341
      f0      :     0.007559  f :     0.049184
      f+1     :     0.004155
      f-1     :     0.003766
      f+2     :     0.005520
      f-2     :     0.006419
      f+3     :     0.009291
      f-3     :     0.012474
 47 C s       :     2.789284  s :     2.789284
      pz      :     1.011977  p :     3.015781
      px      :     1.000053
      py      :     1.003750
      dz2     :     0.059921  d :     0.412831
      dxz     :     0.095606
      dyz     :     0.062221
      dx2y2   :     0.097805
      dxy     :     0.097279
      f0      :     0.006005  f :     0.046635
      f+1     :     0.005044
      f-1     :     0.004008
      f+2     :     0.004893
      f-2     :     0.006105
      f+3     :     0.008481
      f-3     :     0.012100
 48 C s       :     2.772890  s :     2.772890
      pz      :     1.033800  p :     3.028596
      px      :     0.994553
      py      :     1.000243
      dz2     :     0.056008  d :     0.411773
      dxz     :     0.064021
      dyz     :     0.087988
      dx2y2   :     0.106563
      dxy     :     0.097194
      f0      :     0.004756  f :     0.045891
      f+1     :     0.004313
      f-1     :     0.005315
      f+2     :     0.007166
      f-2     :     0.005625
      f+3     :     0.009804
      f-3     :     0.008913
 49 C s       :     2.784374  s :     2.784374
      pz      :     1.030131  p :     3.026857
      px      :     1.002405
      py      :     0.994320
      dz2     :     0.042865  d :     0.401280
      dxz     :     0.091740
      dyz     :     0.075520
      dx2y2   :     0.099934
      dxy     :     0.091220
      f0      :     0.004061  f :     0.045668
      f+1     :     0.005023
      f-1     :     0.005278
      f+2     :     0.006099
      f-2     :     0.004560
      f+3     :     0.012315
      f-3     :     0.008333
 50 H s       :     0.805977  s :     0.805977
      pz      :     0.032712  p :     0.069135
      px      :     0.017244
      py      :     0.019179
 51 H s       :     0.797887  s :     0.797887
      pz      :     0.025711  p :     0.063105
      px      :     0.019265
      py      :     0.018128
 52 H s       :     0.799894  s :     0.799894
      pz      :     0.034613  p :     0.066824
      px      :     0.015367
      py      :     0.016844
 53 H s       :     0.804663  s :     0.804663
      pz      :     0.017632  p :     0.058709
      px      :     0.015910
      py      :     0.025166
 54 H s       :     0.798330  s :     0.798330
      pz      :     0.024517  p :     0.058851
      px      :     0.021730
      py      :     0.012605
 55 H s       :     0.801066  s :     0.801066
      pz      :     0.032050  p :     0.061451
      px      :     0.016185
      py      :     0.013217
 56 H s       :     0.802765  s :     0.802765
      pz      :     0.032924  p :     0.067007
      px      :     0.014613
      py      :     0.019471
 57 H s       :     0.801377  s :     0.801377
      pz      :     0.027763  p :     0.072672
      px      :     0.017425
      py      :     0.027484
 58 H s       :     0.802908  s :     0.802908
      pz      :     0.028235  p :     0.068668
      px      :     0.024827
      py      :     0.015607
 59 H s       :     0.800338  s :     0.800338
      pz      :     0.027005  p :     0.058788
      px      :     0.014419
      py      :     0.017364
 60 C s       :     2.790163  s :     2.790163
      pz      :     1.006495  p :     3.028982
      px      :     1.001035
      py      :     1.021452
      dz2     :     0.088743  d :     0.404587
      dxz     :     0.094329
      dyz     :     0.083467
      dx2y2   :     0.056894
      dxy     :     0.081154
      f0      :     0.008566  f :     0.045723
      f+1     :     0.009522
      f-1     :     0.006668
      f+2     :     0.005122
      f-2     :     0.005052
      f+3     :     0.005713
      f-3     :     0.005078
 61 C s       :     2.789933  s :     2.789933
      pz      :     1.003428  p :     3.024428
      px      :     0.990224
      py      :     1.030777
      dz2     :     0.098664  d :     0.408888
      dxz     :     0.102730
      dyz     :     0.074161
      dx2y2   :     0.049395
      dxy     :     0.083938
      f0      :     0.006841  f :     0.044743
      f+1     :     0.010510
      f-1     :     0.007634
      f+2     :     0.005390
      f-2     :     0.005370
      f+3     :     0.005070
      f-3     :     0.003929
 62 C s       :     2.783908  s :     2.783908
      pz      :     1.002874  p :     3.026950
      px      :     0.995655
      py      :     1.028421
      dz2     :     0.060614  d :     0.399403
      dxz     :     0.092320
      dyz     :     0.104552
      dx2y2   :     0.080869
      dxy     :     0.061047
      f0      :     0.008430  f :     0.045130
      f+1     :     0.009856
      f-1     :     0.002709
      f+2     :     0.007265
      f-2     :     0.005499
      f+3     :     0.004914
      f-3     :     0.006458
 63 C s       :     2.774761  s :     2.774761
      pz      :     0.999558  p :     3.029373
      px      :     1.002341
      py      :     1.027473
      dz2     :     0.119741  d :     0.414834
      dxz     :     0.092783
      dyz     :     0.067212
      dx2y2   :     0.063830
      dxy     :     0.071268
      f0      :     0.007387  f :     0.046736
      f+1     :     0.008306
      f-1     :     0.008897
      f+2     :     0.007463
      f-2     :     0.006907
      f+3     :     0.003180
      f-3     :     0.004596
 64 C s       :     2.791386  s :     2.791386
      pz      :     0.999472  p :     3.018822
      px      :     0.995408
      py      :     1.023941
      dz2     :     0.075859  d :     0.405688
      dxz     :     0.090436
      dyz     :     0.086408
      dx2y2   :     0.078104
      dxy     :     0.074880
      f0      :     0.008314  f :     0.044862
      f+1     :     0.007964
      f-1     :     0.004454
      f+2     :     0.008025
      f-2     :     0.004084
      f+3     :     0.005869
      f-3     :     0.006152
 65 H s       :     0.805262  s :     0.805262
      pz      :     0.018011  p :     0.065446
      px      :     0.018429
      py      :     0.029006
 66 H s       :     0.797663  s :     0.797663
      pz      :     0.015773  p :     0.062087
      px      :     0.016841
      py      :     0.029473
 67 H s       :     0.804003  s :     0.804003
      pz      :     0.013820  p :     0.058654
      px      :     0.022077
      py      :     0.022758
 68 H s       :     0.804138  s :     0.804138
      pz      :     0.017819  p :     0.069607
      px      :     0.018206
      py      :     0.033582
 69 H s       :     0.802391  s :     0.802391
      pz      :     0.021607  p :     0.066474
      px      :     0.015099
      py      :     0.029769
 70 H s       :     0.804406  s :     0.804406
      pz      :     0.021014  p :     0.065463
      px      :     0.015620
      py      :     0.028829
 71 H s       :     0.803625  s :     0.803625
      pz      :     0.015496  p :     0.069763
      px      :     0.017769
      py      :     0.036499
 72 H s       :     0.798505  s :     0.798505
      pz      :     0.014728  p :     0.065053
      px      :     0.028286
      py      :     0.022039
 73 H s       :     0.802054  s :     0.802054
      pz      :     0.024131  p :     0.061075
      px      :     0.013262
      py      :     0.023683
 74 H s       :     0.804938  s :     0.804938
      pz      :     0.016159  p :     0.065776
      px      :     0.017840
      py      :     0.031777
 75 C s       :     2.781413  s :     2.781413
      pz      :     1.023243  p :     3.029342
      px      :     1.010495
      py      :     0.995603
      dz2     :     0.067667  d :     0.397542
      dxz     :     0.075994
      dyz     :     0.059750
      dx2y2   :     0.103112
      dxy     :     0.091019
      f0      :     0.006092  f :     0.044775
      f+1     :     0.003303
      f-1     :     0.003764
      f+2     :     0.007513
      f-2     :     0.006502
      f+3     :     0.009793
      f-3     :     0.007807
 76 C s       :     2.783436  s :     2.783436
      pz      :     1.026313  p :     3.033436
      px      :     1.005195
      py      :     1.001928
      dz2     :     0.045899  d :     0.412346
      dxz     :     0.074857
      dyz     :     0.099041
      dx2y2   :     0.093315
      dxy     :     0.099234
      f0      :     0.003619  f :     0.046163
      f+1     :     0.007244
      f-1     :     0.004998
      f+2     :     0.004959
      f-2     :     0.006242
      f+3     :     0.011027
      f-3     :     0.008075
 77 C s       :     2.785524  s :     2.785524
      pz      :     1.006417  p :     3.018942
      px      :     1.006521
      py      :     1.006005
      dz2     :     0.060166  d :     0.415524
      dxz     :     0.086495
      dyz     :     0.075207
      dx2y2   :     0.098145
      dxy     :     0.095511
      f0      :     0.005487  f :     0.047870
      f+1     :     0.005224
      f-1     :     0.006067
      f+2     :     0.006097
      f-2     :     0.005845
      f+3     :     0.008827
      f-3     :     0.010322
 78 C s       :     2.773708  s :     2.773708
      pz      :     1.005566  p :     3.015296
      px      :     1.009699
      py      :     1.000032
      dz2     :     0.079771  d :     0.445353
      dxz     :     0.074931
      dyz     :     0.078428
      dx2y2   :     0.096919
      dxy     :     0.115304
      f0      :     0.005567  f :     0.052992
      f+1     :     0.007884
      f-1     :     0.003514
      f+2     :     0.006929
      f-2     :     0.008836
      f+3     :     0.008492
      f-3     :     0.011771
 79 C s       :     2.767046  s :     2.767046
      pz      :     1.021383  p :     3.025138
      px      :     1.016952
      py      :     0.986803
      dz2     :     0.055256  d :     0.423338
      dxz     :     0.084051
      dyz     :     0.097613
      dx2y2   :     0.092875
      dxy     :     0.093543
      f0      :     0.003596  f :     0.049841
      f+1     :     0.009046
      f-1     :     0.006676
      f+2     :     0.006494
      f-2     :     0.005058
      f+3     :     0.007941
      f-3     :     0.011029
 80 H s       :     0.801716  s :     0.801716
      pz      :     0.034279  p :     0.062347
      px      :     0.014539
      py      :     0.013530
 81 H s       :     0.800879  s :     0.800879
      pz      :     0.024603  p :     0.072710
      px      :     0.029853
      py      :     0.018254
 82 H s       :     0.804830  s :     0.804830
      pz      :     0.025755  p :     0.069383
      px      :     0.016728
      py      :     0.026900
 83 H s       :     0.805662  s :     0.805662
      pz      :     0.028139  p :     0.062494
      px      :     0.015699
      py      :     0.018657
 84 H s       :     0.796345  s :     0.796345
      pz      :     0.031861  p :     0.060881
      px      :     0.014400
      py      :     0.014619
 85 H s       :     0.795340  s :     0.795340
      pz      :     0.024849  p :     0.062290
      px      :     0.024110
      py      :     0.013332
 86 H s       :     0.796979  s :     0.796979
      pz      :     0.032525  p :     0.062288
      px      :     0.015243
      py      :     0.014520
 87 H s       :     0.795589  s :     0.795589
      pz      :     0.019916  p :     0.060533
      px      :     0.019105
      py      :     0.021512
 88 H s       :     0.797277  s :     0.797277
      pz      :     0.027290  p :     0.065618
      px      :     0.021188
      py      :     0.017140
 89 H s       :     0.804191  s :     0.804191
      pz      :     0.031496  p :     0.076657
      px      :     0.019482
      py      :     0.025680


                      *****************************
                      * 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      6.2067     6.0000    -0.2067     3.9258     3.6101     0.3157
  1 C      6.2318     6.0000    -0.2318     3.9862     3.6708     0.3153
  2 C      6.2232     6.0000    -0.2232     4.0160     3.7041     0.3119
  3 C      6.2040     6.0000    -0.2040     4.0162     3.7004     0.3158
  4 C      6.2355     6.0000    -0.2355     3.9588     3.6347     0.3241
  5 H      0.8916     1.0000     0.1084     0.9798     0.9280     0.0517
  6 H      0.8850     1.0000     0.1150     0.9713     0.9216     0.0497
  7 H      0.8832     1.0000     0.1168     0.9755     0.9273     0.0482
  8 H      0.8967     1.0000     0.1033     0.9734     0.9212     0.0522
  9 H      0.8896     1.0000     0.1104     0.9789     0.9292     0.0497
 10 H      0.8860     1.0000     0.1140     0.9768     0.9264     0.0504
 11 H      0.8899     1.0000     0.1101     0.9794     0.9289     0.0505
 12 H      0.8845     1.0000     0.1155     0.9789     0.9307     0.0483
 13 H      0.8855     1.0000     0.1145     0.9753     0.9236     0.0517
 14 H      0.9043     1.0000     0.0957     0.9940     0.9414     0.0527
 15 C      6.2315     6.0000    -0.2315     4.0001     3.6846     0.3155
 16 C      6.2186     6.0000    -0.2186     3.9904     3.6656     0.3248
 17 C      6.2663     6.0000    -0.2663     3.9818     3.6488     0.3330
 18 C      6.1985     6.0000    -0.1985     3.9902     3.6744     0.3158
 19 C      6.2298     6.0000    -0.2298     3.9810     3.6636     0.3174
 20 H      0.8798     1.0000     0.1202     0.9764     0.9274     0.0490
 21 H      0.8934     1.0000     0.1066     0.9712     0.9178     0.0535
 22 H      0.8806     1.0000     0.1194     0.9694     0.9195     0.0499
 23 H      0.8806     1.0000     0.1194     0.9743     0.9239     0.0504
 24 H      0.8744     1.0000     0.1256     0.9734     0.9224     0.0510
 25 H      0.8839     1.0000     0.1161     0.9709     0.9181     0.0528
 26 H      0.8921     1.0000     0.1079     0.9779     0.9255     0.0524
 27 H      0.8794     1.0000     0.1206     0.9767     0.9262     0.0505
 28 H      0.8897     1.0000     0.1103     0.9767     0.9279     0.0488
 29 H      0.8903     1.0000     0.1097     0.9750     0.9238     0.0512
 30 C      6.2851     6.0000    -0.2851     4.0373     3.7058     0.3315
 31 C      6.1265     6.0000    -0.1265     3.9275     3.6149     0.3126
 32 C      6.2498     6.0000    -0.2498     3.9634     3.6404     0.3230
 33 C      6.2566     6.0000    -0.2566     4.0233     3.6964     0.3269
 34 C      6.1057     6.0000    -0.1057     4.0149     3.7034     0.3115
 35 H      0.8729     1.0000     0.1271     0.9709     0.9214     0.0495
 36 H      0.8919     1.0000     0.1081     0.9771     0.9219     0.0551
 37 H      0.9632     1.0000     0.0368     1.0287     0.9711     0.0576
 38 H      0.8905     1.0000     0.1095     0.9783     0.9270     0.0513
 39 H      0.8834     1.0000     0.1166     0.9647     0.9112     0.0535
 40 H      0.8787     1.0000     0.1213     0.9702     0.9185     0.0517
 41 H      0.8923     1.0000     0.1077     0.9750     0.9190     0.0560
 42 H      0.9108     1.0000     0.0892     0.9998     0.9463     0.0535
 43 H      0.8787     1.0000     0.1213     0.9773     0.9292     0.0481
 44 H      0.9331     1.0000     0.0669     1.0150     0.9620     0.0531
 45 C      6.2213     6.0000    -0.2213     3.9802     3.6625     0.3177
 46 C      6.2383     6.0000    -0.2383     3.9724     3.6527     0.3197
 47 C      6.1942     6.0000    -0.1942     3.9942     3.6767     0.3174
 48 C      6.2158     6.0000    -0.2158     4.0034     3.6907     0.3126
 49 C      6.2266     6.0000    -0.2266     3.9803     3.6605     0.3198
 50 H      0.8860     1.0000     0.1140     0.9795     0.9285     0.0510
 51 H      0.8925     1.0000     0.1075     0.9762     0.9247     0.0514
 52 H      0.8989     1.0000     0.1011     0.9715     0.9195     0.0520
 53 H      0.8792     1.0000     0.1208     0.9751     0.9221     0.0530
 54 H      0.8897     1.0000     0.1103     0.9794     0.9266     0.0528
 55 H      0.8953     1.0000     0.1047     0.9808     0.9287     0.0521
 56 H      0.8857     1.0000     0.1143     0.9765     0.9264     0.0501
 57 H      0.8889     1.0000     0.1111     0.9798     0.9307     0.0491
 58 H      0.8842     1.0000     0.1158     0.9787     0.9295     0.0492
 59 H      0.8998     1.0000     0.1002     0.9903     0.9352     0.0550
 60 C      6.2250     6.0000    -0.2250     3.9536     3.6323     0.3213
 61 C      6.2400     6.0000    -0.2400     3.9658     3.6432     0.3226
 62 C      6.2106     6.0000    -0.2106     3.9864     3.6714     0.3149
 63 C      6.2074     6.0000    -0.2074     3.9889     3.6784     0.3105
 64 C      6.2098     6.0000    -0.2098     3.9837     3.6647     0.3191
 65 H      0.8698     1.0000     0.1302     0.9735     0.9240     0.0495
 66 H      0.9072     1.0000     0.0928     0.9821     0.9278     0.0542
 67 H      0.8797     1.0000     0.1203     0.9730     0.9201     0.0529
 68 H      0.9045     1.0000     0.0955     0.9890     0.9368     0.0522
 69 H      0.8933     1.0000     0.1067     0.9831     0.9327     0.0504
 70 H      0.8858     1.0000     0.1142     0.9761     0.9261     0.0500
 71 H      0.8866     1.0000     0.1134     0.9782     0.9296     0.0486
 72 H      0.8954     1.0000     0.1046     0.9807     0.9295     0.0513
 73 H      0.8907     1.0000     0.1093     0.9775     0.9251     0.0524
 74 H      0.8922     1.0000     0.1078     0.9802     0.9295     0.0506
 75 C      6.2257     6.0000    -0.2257     3.9938     3.6759     0.3179
 76 C      6.2230     6.0000    -0.2230     3.9458     3.6267     0.3191
 77 C      6.2089     6.0000    -0.2089     4.0086     3.6920     0.3166
 78 C      6.2034     6.0000    -0.2034     3.9673     3.6532     0.3141
 79 C      6.2014     6.0000    -0.2014     3.9615     3.6511     0.3104
 80 H      0.8847     1.0000     0.1153     0.9812     0.9295     0.0517
 81 H      0.8861     1.0000     0.1139     0.9815     0.9330     0.0486
 82 H      0.9158     1.0000     0.0842     1.0025     0.9479     0.0546
 83 H      0.8863     1.0000     0.1137     0.9783     0.9258     0.0525
 84 H      0.8877     1.0000     0.1123     0.9796     0.9278     0.0519
 85 H      0.8903     1.0000     0.1097     0.9807     0.9291     0.0516
 86 H      0.8966     1.0000     0.1034     0.9814     0.9295     0.0519
 87 H      0.8981     1.0000     0.1019     0.9815     0.9287     0.0528
 88 H      0.8967     1.0000     0.1033     0.9836     0.9323     0.0513
 89 H      0.8951     1.0000     0.1049     0.9850     0.9375     0.0475

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8953 B(  0-C ,  4-C ) :   0.8990 B(  0-C ,  5-H ) :   0.9346 
B(  0-C ,  6-H ) :   0.9425 B(  1-C ,  2-C ) :   0.9234 B(  1-C ,  7-H ) :   0.9481 
B(  1-C ,  8-H ) :   0.9443 B(  2-C ,  3-C ) :   0.9310 B(  2-C ,  9-H ) :   0.9427 
B(  2-C , 10-H ) :   0.9388 B(  3-C ,  4-C ) :   0.9082 B(  3-C , 11-H ) :   0.9400 
B(  3-C , 12-H ) :   0.9460 B(  4-C , 13-H ) :   0.9373 B(  4-C , 14-H ) :   0.9398 
B( 15-C , 16-C ) :   0.9229 B( 15-C , 19-C ) :   0.9219 B( 15-C , 20-H ) :   0.9370 
B( 15-C , 21-H ) :   0.9394 B( 16-C , 17-C ) :   0.9001 B( 16-C , 22-H ) :   0.9405 
B( 16-C , 23-H ) :   0.9274 B( 17-C , 18-C ) :   0.9194 B( 17-C , 24-H ) :   0.9399 
B( 17-C , 25-H ) :   0.9227 B( 18-C , 19-C ) :   0.9167 B( 18-C , 26-H ) :   0.9489 
B( 18-C , 27-H ) :   0.9256 B( 19-C , 28-H ) :   0.9471 B( 19-C , 29-H ) :   0.9281 
B( 30-C , 31-C ) :   0.9072 B( 30-C , 34-C ) :   0.9285 B( 30-C , 35-H ) :   0.9361 
B( 30-C , 36-H ) :   0.9455 B( 31-C , 32-C ) :   0.9072 B( 31-C , 37-H ) :   0.9381 
B( 31-C , 38-H ) :   0.9267 B( 32-C , 33-C ) :   0.9021 B( 32-C , 39-H ) :   0.9422 
B( 32-C , 40-H ) :   0.9352 B( 33-C , 34-C ) :   0.9411 B( 33-C , 41-H ) :   0.9265 
B( 33-C , 42-H ) :   0.9475 B( 34-C , 43-H ) :   0.9334 B( 34-C , 44-H ) :   0.9387 
B( 45-C , 46-C ) :   0.9090 B( 45-C , 49-C ) :   0.9154 B( 45-C , 50-H ) :   0.9332 
B( 45-C , 51-H ) :   0.9419 B( 46-C , 47-C ) :   0.9167 B( 46-C , 52-H ) :   0.9470 
B( 46-C , 53-H ) :   0.9237 B( 47-C , 48-C ) :   0.9377 B( 47-C , 54-H ) :   0.9275 
B( 47-C , 55-H ) :   0.9312 B( 48-C , 49-C ) :   0.9024 B( 48-C , 56-H ) :   0.9342 
B( 48-C , 57-H ) :   0.9509 B( 49-C , 58-H ) :   0.9398 B( 49-C , 59-H ) :   0.9351 
B( 60-C , 61-C ) :   0.9028 B( 60-C , 64-C ) :   0.9056 B( 60-C , 65-H ) :   0.9283 
B( 60-C , 66-H ) :   0.9388 B( 61-C , 62-C ) :   0.9067 B( 61-C , 67-H ) :   0.9312 
B( 61-C , 68-H ) :   0.9461 B( 62-C , 63-C ) :   0.9211 B( 62-C , 69-H ) :   0.9403 
B( 62-C , 70-H ) :   0.9366 B( 63-C , 64-C ) :   0.9213 B( 63-C , 71-H ) :   0.9394 
B( 63-C , 72-H ) :   0.9393 B( 64-C , 73-H ) :   0.9342 B( 64-C , 74-H ) :   0.9405 
B( 75-C , 76-C ) :   0.9039 B( 75-C , 79-C ) :   0.9188 B( 75-C , 80-H ) :   0.9326 
B( 75-C , 81-H ) :   0.9430 B( 76-C , 77-C ) :   0.9045 B( 76-C , 82-H ) :   0.9364 
B( 76-C , 83-H ) :   0.9320 B( 77-C , 78-C ) :   0.9421 B( 77-C , 84-H ) :   0.9322 
B( 77-C , 85-H ) :   0.9354 B( 78-C , 79-C ) :   0.8899 B( 78-C , 86-H ) :   0.9406 
B( 78-C , 87-H ) :   0.9339 B( 79-C , 88-H ) :   0.9469 B( 79-C , 89-H ) :   0.9493 



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

Total time                : 1780.299 sec
Integral trafo            :   18.527 sec (  1.0%)
FC preparation            :   39.715 sec (  2.2%)
I/O of integrals          :    0.574 sec (  0.0%)
K(i,j) Operators          :   99.790 sec (  5.6%)
T(i,j) pair energies      :    8.301 sec (  0.5%)
V-calculation             :    0.130 sec (  0.0%)
V**(-1/2)                 :    0.869 sec (  0.0%)
Gamma(ia|P)               :   92.081 sec (  5.2%)
Gamma-Trafo               :    6.726 sec (  0.4%)
D(virtual)                :    2.748 sec (  0.2%)
D(internal)               :  258.967 sec ( 14.5%)
W(virtual)                :    5.499 sec (  0.3%)
W(internal)               :  588.300 sec ( 33.0%)
L(virtual)                :   90.088 sec (  5.1%)
L(internal)               :    3.383 sec (  0.2%)
G(D)                      :   22.242 sec (  1.2%)
G(Z)                      :   23.390 sec (  1.3%)
Z-Vector Solution         :   56.577 sec (  3.2%)
3-Index Derivative        :  118.695 sec (  6.7%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   23.990 sec (  1.3%)
Separable Gradient (COSX) :  179.749 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.266671416 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02034131   0.00782328  -0.00244973
  1:  -0.01151305  -0.01873758  -0.04487159
  2:  -0.01121877   0.00154790  -0.00107261
  3:   0.00441877  -0.03624652   0.03622661
  4:  -0.00270434   0.00443798  -0.00347599
  5:  -0.01220299   0.00754304   0.00249651
  6:  -0.00714594  -0.00572175   0.01929107
  7:   0.01820022   0.01079403   0.02682730
  8:  -0.00356654   0.00479725  -0.00701250
  9:   0.00193497   0.01855736   0.01224745
 10:   0.00160188  -0.00942503  -0.00413358
 11:   0.00668751   0.00670538  -0.00641306
 12:  -0.00441756   0.01135293  -0.02116245
 13:   0.00507496  -0.00662427  -0.00522058
 14:  -0.00375130   0.00582893  -0.00372967
 15:  -0.02648346  -0.01886784  -0.01435432
 16:   0.02354418  -0.03323024   0.02413284
 17:   0.02463773   0.03431625   0.01540554
 18:  -0.02712599  -0.00664925  -0.00107646
 19:   0.03046710  -0.00700296   0.01483772
 20:   0.00117486   0.00349576   0.01002624
 21:   0.01448657   0.00266359   0.00453268
 22:   0.00705306   0.01760345  -0.02015937
 23:   0.00648291  -0.00386674  -0.01693171
 24:  -0.00799764   0.00145253  -0.00201752
 25:  -0.01907506   0.00910194   0.00141364
 26:  -0.00166947  -0.00776958   0.00399030
 27:  -0.00105705   0.01571810  -0.00620596
 28:  -0.03118703  -0.01691146  -0.00803935
 29:   0.00808743   0.00899252   0.00002141
 30:  -0.00359786   0.00777782   0.04686741
 31:  -0.01365894  -0.02034002  -0.01015463
 32:   0.00085607   0.05029264  -0.00170455
 33:  -0.03467510   0.03567268  -0.00469294
 34:   0.03831773   0.01662500  -0.03403415
 35:  -0.00314414  -0.01235227  -0.00719302
 36:   0.00885946  -0.00094411  -0.02272815
 37:   0.00910077  -0.00937804  -0.00146645
 38:  -0.00142670   0.00511027   0.01274983
 39:  -0.00910150  -0.00958608   0.00181101
 40:  -0.00353001  -0.01780104  -0.00156848
 41:   0.02376877  -0.02122077   0.00807972
 42:   0.00245619  -0.01616394  -0.00824153
 43:  -0.01085015  -0.00625970   0.00236127
 44:  -0.00569551  -0.00218655   0.01709168
 45:  -0.01252524   0.01998748   0.00172803
 46:   0.01473578   0.01880408  -0.01601133
 47:   0.00720893  -0.00052098  -0.00906753
 48:  -0.00054887   0.00967069  -0.01022741
 49:   0.01195686   0.00623128   0.02843902
 50:  -0.01301592  -0.00289965   0.01038559
 51:  -0.00553704  -0.00409259   0.01178307
 52:   0.00592521  -0.00026690  -0.00909578
 53:  -0.01979376  -0.02285544   0.00068568
 54:  -0.00809776  -0.00765190   0.02682167
 55:   0.00095615  -0.00818467  -0.01704064
 56:   0.00754646   0.00047056  -0.00649411
 57:   0.01106638  -0.02579028   0.01532215
 58:  -0.00321320  -0.00863356  -0.00963770
 59:   0.00255552   0.02620668  -0.01672086
 60:  -0.01040027   0.04550721  -0.00185931
 61:   0.01068688   0.00255145  -0.01263113
 62:   0.02398999   0.00235162   0.01596726
 63:  -0.00182220  -0.02699837   0.00541269
 64:   0.01322312   0.00675052   0.00553260
 65:  -0.00043594   0.00489174  -0.00343830
 66:   0.00385776  -0.01940776   0.00574216
 67:  -0.01696898  -0.01842708   0.01120170
 68:   0.00731239  -0.00999569  -0.01501484
 69:  -0.00346614   0.00041838  -0.00618394
 70:  -0.00250560   0.00172194   0.00149230
 71:  -0.00647572   0.01713582   0.00105848
 72:  -0.00531474   0.00765576  -0.00279615
 73:  -0.00897757  -0.01682396  -0.00995035
 74:  -0.00102233   0.00199692   0.00562843
 75:  -0.01712645  -0.02693576  -0.02204860
 76:   0.00447010   0.00465376  -0.00056486
 77:  -0.00431940   0.01813668   0.00459178
 78:  -0.01564014  -0.01688864  -0.00455346
 79:   0.00768655   0.03404101   0.02094331
 80:   0.00203204  -0.00431675   0.01368236
 81:   0.02102166   0.01976288   0.01096384
 82:  -0.00331115   0.00275593   0.00440710
 83:   0.00740051  -0.00800181   0.00790694
 84:  -0.00901287   0.00189031  -0.02335901
 85:  -0.00430088  -0.00417588   0.02302156
 86:  -0.02761582  -0.00029572  -0.00857038
 87:   0.00124015   0.00341339   0.02611467
 88:   0.02148777   0.00360218  -0.01542580
 89:   0.01450179  -0.02843577  -0.03876288

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.247132
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.266671416156
-------------------------   --------------------


                            ***************************************
                            *     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  = (40.165590, 33.822265 40.116151)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.00459       0.29908      -0.22316
Nuclear contribution   :      0.01607      -0.23297       0.29724
                        -----------------------------------------
Total Dipole Moment    :      0.02066       0.06611       0.07408
                        -----------------------------------------
Magnitude (a.u.)       :      0.10142
Magnitude (Debye)      :      0.25778



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003941     0.001888     0.001736 
Rotational constants in MHz :   118.137020    56.610800    52.052545 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.081479     0.015844    -0.058271 
x,y,z [Debye]:    -0.207102     0.040271    -0.148112 

 

                         *** 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  = (40.165590, 33.822265 40.116151)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.00518       0.29911      -0.22317
Nuclear contribution   :      0.01607      -0.23297       0.29724
                        -----------------------------------------
Total Dipole Moment    :      0.02125       0.06614       0.07407
                        -----------------------------------------
Magnitude (a.u.)       :      0.10155
Magnitude (Debye)      :      0.25811



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003941     0.001888     0.001736 
Rotational constants in MHz :   118.137020    56.610800    52.052545 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.081924     0.015777    -0.057889 
x,y,z [Debye]:    -0.208235     0.040101    -0.147143 

 

                           *** 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  = (40.165590, 33.822265 40.116151)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.00020       0.28960      -0.23256
Nuclear contribution   :      0.01607      -0.23297       0.29724
                        -----------------------------------------
Total Dipole Moment    :      0.01627       0.05663       0.06468
                        -----------------------------------------
Magnitude (a.u.)       :      0.08750
Magnitude (Debye)      :      0.22240



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003941     0.001888     0.001736 
Rotational constants in MHz :   118.137020    56.610800    52.052545 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.069292     0.014634    -0.051382 
x,y,z [Debye]:    -0.176126     0.037196    -0.130602 

 

Timings for individual modules:

Sum of individual times         ...     2033.466 sec (=  33.891 min)
GTO integral calculation        ...        8.563 sec (=   0.143 min)   0.4 %
SCF iterations                  ...      241.019 sec (=   4.017 min)  11.9 %
MP2 module                      ...     1783.885 sec (=  29.731 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 0 seconds 83 msec
