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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  21.46  24.36  17.49  #1
| 14>   C  21.8  23.26  18.49  #2
| 15>   C  22.16  22.09  17.71  #3
| 16>   C  21.77  22.36  16.16  #4
| 17>   C  21.22  23.71  16.07  #5
| 18>   H  22.33  25.03  17.38  #6
| 19>   H  20.68  25.05  17.74  #7
| 20>   H  20.96  23.1  19.1  #8
| 21>   H  22.63  23.58  19.12  #9
| 22>   H  21.78  21.13  18.1  #10
| 23>   H  23.19  21.9  17.82  #11
| 24>   H  21.17  21.56  15.72  #12
| 25>   H  22.7  22.37  15.64  #13
| 26>   H  20.15  23.77  15.85  #14
| 27>   H  21.84  24.26  15.32  #15
| 28>   C  24.95  19.22  14.95  #16
| 29>   C  25.79  20.39  15.41  #17
| 30>   C  26.15  20.25  16.9  #18
| 31>   C  25.37  18.94  17.3  #19
| 32>   C  24.8  18.25  16.09  #20
| 33>   H  25.51  18.76  14.13  #21
| 34>   H  23.98  19.59  14.61  #22
| 35>   H  25.14  21.2  15.3  #23
| 36>   H  26.61  20.55  14.67  #24
| 37>   H  25.85  21.13  17.54  #25
| 38>   H  27.19  19.98  17  #26
| 39>   H  24.6  19.06  18.04  #27
| 40>   H  26.04  18.31  17.78  #28
| 41>   H  23.74  18.08  16.02  #29
| 42>   H  25.4  17.36  16  #30
| 43>   C  23.48  23.8  12.42  #31
| 44>   C  22.07  23.25  12.18  #32
| 45>   C  22.15  21.81  12.39  #33
| 46>   C  23.69  21.44  12.29  #34
| 47>   C  24.45  22.69  12.02  #35
| 48>   H  23.54  24.09  13.51  #36
| 49>   H  23.61  24.68  11.83  #37
| 50>   H  21.74  23.5  11.13  #38
| 51>   H  21.4  23.66  12.95  #39
| 52>   H  21.68  21.26  11.58  #40
| 53>   H  21.72  21.42  13.28  #41
| 54>   H  24.05  20.57  11.64  #42
| 55>   H  23.99  21.01  13.23  #43
| 56>   H  24.7  22.85  10.94  #44
| 57>   H  25.39  22.72  12.64  #45
| 58>   C  18.04  28.17  20.55  #46
| 59>   C  17.58  27.2  19.46  #47
| 60>   C  18.65  26.04  19.34  #48
| 61>   C  19.88  26.55  19.98  #49
| 62>   C  19.44  27.68  20.96  #50
| 63>   H  17.26  28.16  21.37  #51
| 64>   H  18.02  29.18  20.2  #52
| 65>   H  17.65  27.78  18.56  #53
| 66>   H  16.6  26.82  19.64  #54
| 67>   H  18.91  25.83  18.29  #55
| 68>   H  18.29  25.11  19.81  #56
| 69>   H  20.51  26.93  19.24  #57
| 70>   H  20.3  25.69  20.54  #58
| 71>   H  20.09  28.55  20.91  #59
| 72>   H  19.48  27.2  21.97  #60
| 73>   C  17.03  23.79  13.89  #61
| 74>   C  16.19  24.61  12.84  #62
| 75>   C  16.53  24.08  11.43  #63
| 76>   C  17.2  22.73  11.57  #64
| 77>   C  17.61  22.51  13.09  #65
| 78>   H  16.49  23.42  14.79  #66
| 79>   H  17.86  24.42  14.26  #67
| 80>   H  16.26  25.73  12.96  #68
| 81>   H  15.16  24.27  13.03  #69
| 82>   H  17.09  24.82  10.81  #70
| 83>   H  15.58  23.86  10.96  #71
| 84>   H  18.19  22.62  11.01  #72
| 85>   H  16.48  21.96  11.31  #73
| 86>   H  18.7  22.39  13.07  #74
| 87>   H  17.26  21.53  13.54  #75
| 88>   C  24.65  26.32  21.98  #76
| 89>   C  24.19  26.09  20.5  #77
| 90>   C  24.74  27.37  19.73  #78
| 91>   C  25.47  28.34  20.72  #79
| 92>   C  25.02  27.79  22.08  #80
| 93>   H  25.55  25.73  22.29  #81
| 94>   H  23.86  26.11  22.71  #82
| 95>   H  23.08  26.03  20.44  #83
| 96>   H  24.55  25.17  20.1  #84
| 97>   H  23.95  28.02  19.36  #85
| 98>   H  25.25  27.13  18.83  #86
| 99>   H  25.09  29.38  20.54  #87
|100>   H  26.58  28.3  20.62  #88
|101>   H  24.33  28.48  22.5  #89
|102>   H  25.89  27.89  22.77  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     21.460000   24.360000   17.490000
  C     21.800000   23.260000   18.490000
  C     22.160000   22.090000   17.710000
  C     21.770000   22.360000   16.160000
  C     21.220000   23.710000   16.070000
  H     22.330000   25.030000   17.380000
  H     20.680000   25.050000   17.740000
  H     20.960000   23.100000   19.100000
  H     22.630000   23.580000   19.120000
  H     21.780000   21.130000   18.100000
  H     23.190000   21.900000   17.820000
  H     21.170000   21.560000   15.720000
  H     22.700000   22.370000   15.640000
  H     20.150000   23.770000   15.850000
  H     21.840000   24.260000   15.320000
  C     24.950000   19.220000   14.950000
  C     25.790000   20.390000   15.410000
  C     26.150000   20.250000   16.900000
  C     25.370000   18.940000   17.300000
  C     24.800000   18.250000   16.090000
  H     25.510000   18.760000   14.130000
  H     23.980000   19.590000   14.610000
  H     25.140000   21.200000   15.300000
  H     26.610000   20.550000   14.670000
  H     25.850000   21.130000   17.540000
  H     27.190000   19.980000   17.000000
  H     24.600000   19.060000   18.040000
  H     26.040000   18.310000   17.780000
  H     23.740000   18.080000   16.020000
  H     25.400000   17.360000   16.000000
  C     23.480000   23.800000   12.420000
  C     22.070000   23.250000   12.180000
  C     22.150000   21.810000   12.390000
  C     23.690000   21.440000   12.290000
  C     24.450000   22.690000   12.020000
  H     23.540000   24.090000   13.510000
  H     23.610000   24.680000   11.830000
  H     21.740000   23.500000   11.130000
  H     21.400000   23.660000   12.950000
  H     21.680000   21.260000   11.580000
  H     21.720000   21.420000   13.280000
  H     24.050000   20.570000   11.640000
  H     23.990000   21.010000   13.230000
  H     24.700000   22.850000   10.940000
  H     25.390000   22.720000   12.640000
  C     18.040000   28.170000   20.550000
  C     17.580000   27.200000   19.460000
  C     18.650000   26.040000   19.340000
  C     19.880000   26.550000   19.980000
  C     19.440000   27.680000   20.960000
  H     17.260000   28.160000   21.370000
  H     18.020000   29.180000   20.200000
  H     17.650000   27.780000   18.560000
  H     16.600000   26.820000   19.640000
  H     18.910000   25.830000   18.290000
  H     18.290000   25.110000   19.810000
  H     20.510000   26.930000   19.240000
  H     20.300000   25.690000   20.540000
  H     20.090000   28.550000   20.910000
  H     19.480000   27.200000   21.970000
  C     17.030000   23.790000   13.890000
  C     16.190000   24.610000   12.840000
  C     16.530000   24.080000   11.430000
  C     17.200000   22.730000   11.570000
  C     17.610000   22.510000   13.090000
  H     16.490000   23.420000   14.790000
  H     17.860000   24.420000   14.260000
  H     16.260000   25.730000   12.960000
  H     15.160000   24.270000   13.030000
  H     17.090000   24.820000   10.810000
  H     15.580000   23.860000   10.960000
  H     18.190000   22.620000   11.010000
  H     16.480000   21.960000   11.310000
  H     18.700000   22.390000   13.070000
  H     17.260000   21.530000   13.540000
  C     24.650000   26.320000   21.980000
  C     24.190000   26.090000   20.500000
  C     24.740000   27.370000   19.730000
  C     25.470000   28.340000   20.720000
  C     25.020000   27.790000   22.080000
  H     25.550000   25.730000   22.290000
  H     23.860000   26.110000   22.710000
  H     23.080000   26.030000   20.440000
  H     24.550000   25.170000   20.100000
  H     23.950000   28.020000   19.360000
  H     25.250000   27.130000   18.830000
  H     25.090000   29.380000   20.540000
  H     26.580000   28.300000   20.620000
  H     24.330000   28.480000   22.500000
  H     25.890000   27.890000   22.770000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   40.553523   46.033729   33.051310
   1 C     6.0000    0    12.011   41.196030   43.955030   34.941036
   2 C     6.0000    0    12.011   41.876331   41.744050   33.467050
   3 C     6.0000    0    12.011   41.139338   42.254276   30.537974
   4 C     6.0000    0    12.011   40.099989   44.805407   30.367899
   5 H     1.0000    0     1.008   42.197585   47.299845   32.843440
   6 H     1.0000    0     1.008   39.079536   47.337640   33.523742
   7 H     1.0000    0     1.008   39.608660   43.652674   36.093769
   8 H     1.0000    0     1.008   42.764502   44.559742   36.131564
   9 H     1.0000    0     1.008   41.158235   39.929913   34.204043
  10 H     1.0000    0     1.008   43.822749   41.385002   33.674920
  11 H     1.0000    0     1.008   40.005502   40.742495   29.706495
  12 H     1.0000    0     1.008   42.896783   42.273174   29.555317
  13 H     1.0000    0     1.008   38.077982   44.918790   29.952159
  14 H     1.0000    0     1.008   41.271619   45.844756   28.950604
  15 C     6.0000    0    12.011   47.148667   36.320536   28.251406
  16 C     6.0000    0    12.011   48.736037   38.531516   29.120680
  17 C     6.0000    0    12.011   49.416338   38.266954   31.936372
  18 C     6.0000    0    12.011   47.942352   35.791413   32.692262
  19 C     6.0000    0    12.011   46.865208   34.487502   30.405693
  20 H     1.0000    0     1.008   48.206914   35.451262   26.701830
  21 H     1.0000    0     1.008   45.315633   37.019735   27.608899
  22 H     1.0000    0     1.008   47.507715   40.062194   28.912810
  23 H     1.0000    0     1.008   50.285612   38.833872   27.722282
  24 H     1.0000    0     1.008   48.849421   39.929913   33.145796
  25 H     1.0000    0     1.008   51.381654   37.756728   32.125344
  26 H     1.0000    0     1.008   46.487263   36.018180   34.090659
  27 H     1.0000    0     1.008   49.208469   34.600886   33.599331
  28 H     1.0000    0     1.008   44.862098   34.166249   30.273413
  29 H     1.0000    0     1.008   47.999044   32.805646   30.235618
  30 C     6.0000    0    12.011   44.370770   44.975482   23.470399
  31 C     6.0000    0    12.011   41.706256   43.936133   23.016864
  32 C     6.0000    0    12.011   41.857434   41.214927   23.413707
  33 C     6.0000    0    12.011   44.767612   40.515728   23.224734
  34 C     6.0000    0    12.011   46.203804   42.877886   22.714508
  35 H     1.0000    0     1.008   44.484153   45.523503   25.530200
  36 H     1.0000    0     1.008   44.616434   46.638441   22.355460
  37 H     1.0000    0     1.008   41.082646   44.408564   21.032652
  38 H     1.0000    0     1.008   40.440139   44.710920   24.471953
  39 H     1.0000    0     1.008   40.969263   40.175578   21.883029
  40 H     1.0000    0     1.008   41.044852   40.477934   25.095563
  41 H     1.0000    0     1.008   45.447914   38.871667   21.996412
  42 H     1.0000    0     1.008   45.334530   39.703146   25.001077
  43 H     1.0000    0     1.008   46.676236   43.180242   20.673604
  44 H     1.0000    0     1.008   47.980147   42.934578   23.886138
  45 C     6.0000    0    12.011   34.090659   53.233585   38.833872
  46 C     6.0000    0    12.011   33.221385   51.400551   36.774071
  47 C     6.0000    0    12.011   35.243392   49.208469   36.547303
  48 C     6.0000    0    12.011   37.567756   50.172229   37.756728
  49 C     6.0000    0    12.011   36.736276   52.307619   39.608660
  50 H     1.0000    0     1.008   32.616673   53.214688   40.383447
  51 H     1.0000    0     1.008   34.052865   55.142209   38.172468
  52 H     1.0000    0     1.008   33.353666   52.496592   35.073317
  53 H     1.0000    0     1.008   31.369454   50.682455   37.114221
  54 H     1.0000    0     1.008   35.734721   48.811626   34.563091
  55 H     1.0000    0     1.008   34.563091   47.451023   37.435475
  56 H     1.0000    0     1.008   38.758283   50.890325   36.358331
  57 H     1.0000    0     1.008   38.361441   48.547064   38.814975
  58 H     1.0000    0     1.008   37.964598   53.951681   39.514173
  59 H     1.0000    0     1.008   36.811865   51.400551   41.517283
  60 C     6.0000    0    12.011   32.182036   44.956585   26.248296
  61 C     6.0000    0    12.011   30.594666   46.506160   24.264084
  62 C     6.0000    0    12.011   31.237173   45.504605   21.599570
  63 C     6.0000    0    12.011   32.503290   42.953475   21.864131
  64 C     6.0000    0    12.011   33.278077   42.537735   24.736515
  65 H     1.0000    0     1.008   31.161584   44.257386   27.949050
  66 H     1.0000    0     1.008   33.750509   46.147112   26.947495
  67 H     1.0000    0     1.008   30.726947   48.622653   24.490851
  68 H     1.0000    0     1.008   28.648248   45.863653   24.623132
  69 H     1.0000    0     1.008   32.295420   46.903003   20.427940
  70 H     1.0000    0     1.008   29.441933   45.088866   20.711398
  71 H     1.0000    0     1.008   34.374118   42.745605   20.805885
  72 H     1.0000    0     1.008   31.142687   41.498386   21.372803
  73 H     1.0000    0     1.008   35.337879   42.310968   24.698721
  74 H     1.0000    0     1.008   32.616673   40.685804   25.586892
  75 C     6.0000    0    12.011   46.581749   49.737592   41.536180
  76 C     6.0000    0    12.011   45.712475   49.302955   38.739386
  77 C     6.0000    0    12.011   46.751825   51.721804   37.284297
  78 C     6.0000    0    12.011   48.131325   53.554839   39.155125
  79 C     6.0000    0    12.011   47.280948   52.515489   41.725153
  80 H     1.0000    0     1.008   48.282503   48.622653   42.121996
  81 H     1.0000    0     1.008   45.088866   49.340749   42.915681
  82 H     1.0000    0     1.008   43.614879   49.189571   38.626002
  83 H     1.0000    0     1.008   46.392777   47.564407   37.983495
  84 H     1.0000    0     1.008   45.258941   52.950126   36.585098
  85 H     1.0000    0     1.008   47.715585   51.268270   35.583543
  86 H     1.0000    0     1.008   47.413229   55.520154   38.814975
  87 H     1.0000    0     1.008   50.228921   53.479250   38.966153
  88 H     1.0000    0     1.008   45.977037   53.819400   42.518838
  89 H     1.0000    0     1.008   48.925010   52.704462   43.029064

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.524991803257     0.00000000     0.00000000
 C      2   1   0     1.451516448408   106.51937421     0.00000000
 C      3   2   1     1.620956507745   108.65751674   349.04578146
 C      4   3   2     1.460513608290   107.66756935     1.53376663
 H      1   2   3     1.103585066952   109.11822976   260.65084291
 H      1   2   3     1.070980858839   118.29607873   144.89371990
 H      2   1   3     1.050380883299   108.20357638   238.45602608
 H      2   1   3     1.090045870594   109.69424635   120.20975341
 H      3   2   1     1.103675676999   115.20395781   220.32995489
 H      3   2   1     1.053138167573   109.38183135   110.87886622
 H      4   3   2     1.092520022700   113.28300842   231.31260601
 H      4   3   2     1.065551500398   104.96444031   115.11789124
 H      5   4   3     1.094029250066   115.55603654   249.16015833
 H      5   4   3     1.117765628385   106.69562236   123.43912372
 C     13   4   3     3.932060528527   125.27796271    71.33151031
 C     16  13   4     1.511985449665    69.18235391   223.99656562
 C     17  16  13     1.539253065613   110.73548073   100.72354388
 C     18  17  16     1.576229678695   101.85907265   356.53603742
 C     16  13   4     1.504327092091   109.05768771   327.59766633
 H     16  13   4     1.094349121624   139.55615521   134.14111753
 H     16  13   4     1.092428487362    43.54729801    69.02778389
 H     17  16  13     1.044365836285   102.84689964   344.92802179
 H     17  16  13     1.116064514264   108.50561636   232.89557182
 H     18  17  16     1.128716084762   114.56961659   235.56711352
 H     18  17  16     1.079120011862   109.74659984   106.52593015
 H     19  18  17     1.074662737793   115.88100415   243.04521117
 H     19  18  17     1.037400597648   107.60993708   129.39433108
 H     20  16  13     1.075825264622    98.67494946    59.44228658
 H     20  16  13     1.077125805094   114.45151334   181.32219701
 C     15   5   4     3.363212749738   141.42059625    36.28106650
 C     31  15   5     1.532383763944    74.66001468    51.41221837
 C     32  31  15     1.457429243566   106.35281200   263.03923312
 C     33  32  31     1.586978260721   105.93496612   341.82602592
 C     34  33  32     1.487615541731   108.13704930   359.85388665
 H     31  15   5     1.129513169467    32.72024490   240.49976291
 H     31  15   5     1.067426812479   115.03887853   155.28033187
 H     32  31  15     1.128671785773   109.58653052   142.20741892
 H     32  31  15     1.099954544515   108.48445662    18.42314855
 H     33  32  31     1.086047881081   111.66302495   228.33403421
 H     33  32  31     1.062591172559   117.45881247   106.58807897
 H     34  33  32     1.144115378797   121.22676849   228.54184459
 H     34  33  32     1.076336378647   107.97394280   119.55393347
 H     35  34  33     1.120044641967   114.14677664   262.26511900
 H     35  34  33     1.126454615153   110.41411372   137.84980475
 C      7   1   2     4.959848788018   157.69646454    44.66743318
 C     46   7   1     1.529901957643    50.02587248   214.88765302
 C     47  46   7     1.582687587618   108.38755774    24.59986940
 C     48  47  46     1.477362514754   106.08168756   341.60596826
 C     46   7   1     1.538895707967    57.75190108    13.68986006
 H     46   7   1     1.131768527571   140.51222881   281.62947439
 H     46   7   1     1.069111780872   114.75596294   117.36729697
 H     47  46   7     1.072986486401   103.60715133   271.44329047
 H     47  46   7     1.066395798941   112.45664389   148.83726943
 H     48  47  46     1.101907437129   111.80508463   226.03717462
 H     48  47  46     1.102451813006   111.41938364   104.02549481
 H     49  48  47     1.043503713458   108.73266190   263.30623670
 H     49  48  47     1.108873302050   105.44948376   140.28467207
 H     50  46   7     1.087152243248   106.07322254   112.18243504
 H     50  46   7     1.118972743189   114.17883560   235.13459933
 C     14   5   4     3.684616669343   159.29806040   278.45080099
 C     61  14   5     1.574960316960   144.00626967   290.45074648
 C     62  61  14     1.544215010936   108.21679755    94.56985618
 C     63  62  61     1.513604968279   108.60999308    16.77946436
 C     64  63  62     1.589622596719   109.02929984   346.97054581
 H     61  14   5     1.112879148875    88.78986870   152.49040147
 H     61  14   5     1.105757658802    35.85553797   273.32419279
 H     62  61  14     1.128583182579   114.37585279   324.83605139
 H     62  61  14     1.101181184002   102.89029365   205.26724002
 H     63  62  61     1.116064514264   112.96377860   248.11590573
 H     63  62  61     1.082497113160   105.84111452   128.30170798
 H     64  63  62     1.142716062721   115.08887611   231.36011900
 H     64  63  62     1.085771615028   108.47177643   103.83406431
 H     65  64  63     1.096767979110   104.71652743   240.30193330
 H     65  64  63     1.133754823584   114.80510337   128.50210923
 C      9   2   1     4.446076922411   153.98003839    57.11359192
 C     76   9   2     1.566812049992    33.74934992   285.56087757
 C     77  76   9     1.591791443626   103.73586545   183.24378528
 C     78  77  76     1.566492898165   110.68525956   358.73091811
 C     76   9   2     1.519144496090   138.53301900   304.80732782
 H     76   9   2     1.119910710727   102.62145071   169.47465309
 H     76   9   2     1.095947079014    89.01928383    62.16989767
 H     77  76   9     1.113238518917   110.58264065    63.92780590
 H     77  76   9     1.065833007558   112.46041722   306.06432874
 H     78  77  76     1.087887861868   113.20772177   246.69698771
 H     78  77  76     1.061932201226   113.21440529   132.15292110
 H     79  78  77     1.121784292990   108.34916320   227.93855157
 H     79  78  77     1.115212984142   112.64073073   104.93052730
 H     80  76   9     1.062355872578   119.75695348    88.76210182
 H     80  76   9     1.114899098574   108.51724411   204.81322139

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.881816864630     0.00000000     0.00000000
 C      2   1   0     2.742968566374   106.51937421     0.00000000
 C      3   2   1     3.063163874635   108.65751674   349.04578146
 C      4   3   2     2.759970734533   107.66756935     1.53376663
 H      1   2   3     2.085473542025   109.11822976   260.65084291
 H      1   2   3     2.023860517878   118.29607873   144.89371990
 H      2   1   3     1.984932205741   108.20357638   238.45602608
 H      2   1   3     2.059888168835   109.69424635   120.20975341
 H      3   2   1     2.085644770199   115.20395781   220.32995489
 H      3   2   1     1.990142717894   109.38183135   110.87886622
 H      4   3   2     2.064563638728   113.28300842   231.31260601
 H      4   3   2     2.013600517341   104.96444031   115.11789124
 H      5   4   3     2.067415665124   115.55603654   249.16015833
 H      5   4   3     2.112270919559   106.69562236   123.43912372
 C     13   4   3     7.430517540918   125.27796271    71.33151031
 C     16  13   4     2.857238418341    69.18235391   223.99656562
 C     17  16  13     2.908766744808   110.73548073   100.72354388
 C     18  17  16     2.978642416893   101.85907265   356.53603742
 C     16  13   4     2.842766219891   109.05768771   327.59766633
 H     16  13   4     2.068020134767   139.55615521   134.14111753
 H     16  13   4     2.064390662008    43.54729801    69.02778389
 H     17  16  13     1.973565414203   102.84689964   344.92802179
 H     17  16  13     2.109056279747   108.50561636   232.89557182
 H     18  17  16     2.132964283152   114.56961659   235.56711352
 H     18  17  16     2.039241288052   109.74659984   106.52593015
 H     19  18  17     2.030818260758   115.88100415   243.04521117
 H     19  18  17     1.960403020721   107.60993708   129.39433108
 H     20  16  13     2.033015118090    98.67494946    59.44228658
 H     20  16  13     2.035472783408   114.45151334   181.32219701
 C     15   5   4     6.355551027117   141.42059625    36.28106650
 C     31  15   5     2.895785645922    74.66001468    51.41221837
 C     32  31  15     2.754142129907   106.35281200   263.03923312
 C     33  32  31     2.998954293249   105.93496612   341.82602592
 C     34  33  32     2.811185966437   108.13704930   359.85388665
 H     31  15   5     2.134470554951    32.72024490   240.49976291
 H     31  15   5     2.017144343591   115.03887853   155.28033187
 H     32  31  15     2.132880570195   109.58653052   142.20741892
 H     32  31  15     2.078612848896   108.48445662    18.42314855
 H     33  32  31     2.052333063568   111.66302495   228.33403421
 H     33  32  31     2.008006308458   117.45881247   106.58807897
 H     34  33  32     2.162064731534   121.22676849   228.54184459
 H     34  33  32     2.033980983620   107.97394280   119.55393347
 H     35  34  33     2.116577631084   114.14677664   262.26511900
 H     35  34  33     2.128690724931   110.41411372   137.84980475
 C      7   1   2     9.372755875015   157.69646454    44.66743318
 C     46   7   1     2.891095711695    50.02587248   214.88765302
 C     47  46   7     2.990846096154   108.38755774    24.59986940
 C     48  47  46     2.791810553406   106.08168756   341.60596826
 C     46   7   1     2.908091436725    57.75190108    13.68986006
 H     46   7   1     2.138732564100   140.51222881   281.62947439
 H     46   7   1     2.020328472398   114.75596294   117.36729697
 H     47  46   7     2.027650604697   103.60715133   271.44329047
 H     47  46   7     2.015196010364   112.45664389   148.83726943
 H     48  47  46     2.082303281105   111.80508463   226.03717462
 H     48  47  46     2.083332002426   111.41938364   104.02549481
 H     49  48  47     1.971936238165   108.73266190   263.30623670
 H     49  48  47     2.095466858092   105.44948376   140.28467207
 H     50  46   7     2.054420005618   106.07322254   112.18243504
 H     50  46   7     2.114552035950   114.17883560   235.13459933
 C     14   5   4     6.962916413539   159.29806040   278.45080099
 C     61  14   5     2.976243670849   144.00626967   290.45074648
 C     62  61  14     2.918143462559   108.21679755    94.56985618
 C     63  62  61     2.860298864991   108.60999308    16.77946436
 C     64  63  62     3.003951364092   109.02929984   346.97054581
 H     61  14   5     2.103036811524    88.78986870   152.49040147
 H     61  14   5     2.089579145622    35.85553797   273.32419279
 H     62  61  14     2.132713134423   114.37585279   324.83605139
 H     62  61  14     2.080930861591   102.89029365   205.26724002
 H     63  62  61     2.109056279747   112.96377860   248.11590573
 H     63  62  61     2.045623084633   105.84111452   128.30170798
 H     64  63  62     2.159420407375   115.08887611   231.36011900
 H     64  63  62     2.051810996388   108.47177643   103.83406431
 H     65  64  63     2.072591112971   104.71652743   240.30193330
 H     65  64  63     2.142486119586   114.80510337   128.50210923
 C      9   2   1     8.401867753705   153.98003839    57.11359192
 C     76   9   2     2.960845677813    33.74934992   285.56087757
 C     77  76   9     3.008049890772   103.73586545   183.24378528
 C     78  77  76     2.960242568264   110.68525956   358.73091811
 C     76   9   2     2.870767055464   138.53301900   304.80732782
 H     76   9   2     2.116324537718   102.62145071   169.47465309
 H     76   9   2     2.071039836608    89.01928383    62.16989767
 H     77  76   9     2.103715922485   110.58264065    63.92780590
 H     77  76   9     2.014132488778   112.46041722   306.06432874
 H     78  77  76     2.055810123348   113.20772177   246.69698771
 H     78  77  76     2.006761033109   113.21440529   132.15292110
 H     79  78  77     2.119865095086   108.34916320   227.93855157
 H     79  78  77     2.107447121022   112.64073073   104.93052730
 H     80  76   9     2.007561655935   119.75695348    88.76210182
 H     80  76   9     2.106853963260   108.51724411   204.81322139

---------------------
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             ...     76661
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    139375
          la=0 lb=0:  26915 shell pairs
          la=1 lb=0:  24248 shell pairs
          la=1 lb=1:   5537 shell pairs
          la=2 lb=0:   8791 shell pairs
          la=2 lb=1:   3930 shell pairs
          la=2 lb=2:    721 shell pairs
          la=3 lb=0:   4025 shell pairs
          la=3 lb=1:   1755 shell pairs
          la=3 lb=2:    604 shell pairs
          la=3 lb=3:    135 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=   2864.338487981488 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 112.5 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            ....   2864.3384879815 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.152e-05
Time for diagonalization                   ...    0.250 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.235 sec
Total time needed                          ...    0.496 sec

Time for model grid setup =    0.852 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.7 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                  ...    46917
Total number of batches                      ...      793
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
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                  ...    95491
Total number of batches                      ...     1538
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1061
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                  ...   205962
Total number of batches                      ...     3260
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2288
UseSFitting                                  ... on

Time for X-Grid setup             =    4.213 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3867255598   0.000000000000 0.03757677  0.00042667  0.2185798 0.7000
  1  -1170.0375844391  -0.650858879279 0.02994471  0.00034217  0.1628821 0.7000
                               ***Turning on DIIS***
  2  -1170.4209140147  -0.383329575628 0.02174286  0.00022834  0.1208766 0.7000
  3  -1174.8003004158  -4.379386401100 0.05382443  0.00049944  0.0891173 0.0000
  4  -1170.9751558832   3.825144532558 0.00561710  0.00009400  0.0080234 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  -1171.23470035  -0.2595444659  0.001059  0.001059  0.002514  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20397903   0.0307213236  0.000386  0.000468  0.002555  0.000035
  7  -1171.20411238  -0.0001333532  0.000151  0.000339  0.000999  0.000014
  8  -1171.20413311  -0.0000207340  0.000045  0.000045  0.000275  0.000004
  9  -1171.20413437  -0.0000012532  0.000011  0.000012  0.000040  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.568134625 Eh
New exchange energy                            =   -177.568137708 Eh
Exchange energy change after final integration =     -0.000003083 Eh
Total energy after final integration           =  -1171.204137427 Eh
Final COS-X integration done in                =    46.934 sec

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

Total Energy       :        -1171.20413743 Eh          -31870.08482 eV

Components:
Nuclear Repulsion  :         2864.33848798 Eh           77942.61278 eV
Electronic Energy  :        -4035.54262541 Eh         -109812.69761 eV
One Electron Energy:        -7281.44587878 Eh         -198138.21551 eV
Two Electron Energy:         3245.90325337 Eh           88325.51791 eV
Max COSX asymmetry :            0.00000545 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.96929887 Eh          -63728.22450 eV
Kinetic Energy     :         1170.76516144 Eh           31858.13968 eV
Virial Ratio       :            2.00037495


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

  Last Energy change         ...    2.2202e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.1094e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0142e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4550e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.8140e-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     -11.223272      -305.4008 
   1   2.0000     -11.221152      -305.3431 
   2   2.0000     -11.220985      -305.3385 
   3   2.0000     -11.218105      -305.2601 
   4   2.0000     -11.217813      -305.2522 
   5   2.0000     -11.217222      -305.2361 
   6   2.0000     -11.216766      -305.2237 
   7   2.0000     -11.216362      -305.2127 
   8   2.0000     -11.213486      -305.1345 
   9   2.0000     -11.212390      -305.1047 
  10   2.0000     -11.212006      -305.0942 
  11   2.0000     -11.209742      -305.0326 
  12   2.0000     -11.209552      -305.0274 
  13   2.0000     -11.208590      -305.0012 
  14   2.0000     -11.208275      -304.9927 
  15   2.0000     -11.208189      -304.9903 
  16   2.0000     -11.207444      -304.9701 
  17   2.0000     -11.207199      -304.9634 
  18   2.0000     -11.206614      -304.9475 
  19   2.0000     -11.205330      -304.9125 
  20   2.0000     -11.204144      -304.8803 
  21   2.0000     -11.204067      -304.8782 
  22   2.0000     -11.203337      -304.8583 
  23   2.0000     -11.201822      -304.8171 
  24   2.0000     -11.201358      -304.8045 
  25   2.0000     -11.199882      -304.7643 
  26   2.0000     -11.199023      -304.7409 
  27   2.0000     -11.197271      -304.6932 
  28   2.0000     -11.197264      -304.6930 
  29   2.0000     -11.196591      -304.6747 
  30   2.0000      -1.120977       -30.5033 
  31   2.0000      -1.116999       -30.3951 
  32   2.0000      -1.116420       -30.3793 
  33   2.0000      -1.111932       -30.2572 
  34   2.0000      -1.099799       -29.9271 
  35   2.0000      -1.093267       -29.7493 
  36   2.0000      -0.986782       -26.8517 
  37   2.0000      -0.975221       -26.5371 
  38   2.0000      -0.973211       -26.4824 
  39   2.0000      -0.969594       -26.3840 
  40   2.0000      -0.963344       -26.2139 
  41   2.0000      -0.955965       -26.0131 
  42   2.0000      -0.953582       -25.9483 
  43   2.0000      -0.951751       -25.8985 
  44   2.0000      -0.950403       -25.8618 
  45   2.0000      -0.948983       -25.8231 
  46   2.0000      -0.947652       -25.7869 
  47   2.0000      -0.947462       -25.7817 
  48   2.0000      -0.781080       -21.2543 
  49   2.0000      -0.779983       -21.2244 
  50   2.0000      -0.777418       -21.1546 
  51   2.0000      -0.771695       -20.9989 
  52   2.0000      -0.768649       -20.9160 
  53   2.0000      -0.768073       -20.9003 
  54   2.0000      -0.766611       -20.8605 
  55   2.0000      -0.764474       -20.8024 
  56   2.0000      -0.761409       -20.7190 
  57   2.0000      -0.760430       -20.6924 
  58   2.0000      -0.755687       -20.5633 
  59   2.0000      -0.754860       -20.5408 
  60   2.0000      -0.669286       -18.2122 
  61   2.0000      -0.665305       -18.1039 
  62   2.0000      -0.660178       -17.9644 
  63   2.0000      -0.656543       -17.8654 
  64   2.0000      -0.649657       -17.6781 
  65   2.0000      -0.646310       -17.5870 
  66   2.0000      -0.646041       -17.5797 
  67   2.0000      -0.644389       -17.5347 
  68   2.0000      -0.636355       -17.3161 
  69   2.0000      -0.635835       -17.3019 
  70   2.0000      -0.632600       -17.2139 
  71   2.0000      -0.621923       -16.9234 
  72   2.0000      -0.588798       -16.0220 
  73   2.0000      -0.588383       -16.0107 
  74   2.0000      -0.581615       -15.8265 
  75   2.0000      -0.579816       -15.7776 
  76   2.0000      -0.573634       -15.6094 
  77   2.0000      -0.569588       -15.4993 
  78   2.0000      -0.568809       -15.4781 
  79   2.0000      -0.568761       -15.4768 
  80   2.0000      -0.560895       -15.2627 
  81   2.0000      -0.558649       -15.2016 
  82   2.0000      -0.556795       -15.1512 
  83   2.0000      -0.553725       -15.0676 
  84   2.0000      -0.502969       -13.6865 
  85   2.0000      -0.495578       -13.4854 
  86   2.0000      -0.491510       -13.3747 
  87   2.0000      -0.488249       -13.2859 
  88   2.0000      -0.482035       -13.1168 
  89   2.0000      -0.480667       -13.0796 
  90   2.0000      -0.479423       -13.0458 
  91   2.0000      -0.478339       -13.0163 
  92   2.0000      -0.476616       -12.9694 
  93   2.0000      -0.475735       -12.9454 
  94   2.0000      -0.472864       -12.8673 
  95   2.0000      -0.472488       -12.8570 
  96   2.0000      -0.466805       -12.7024 
  97   2.0000      -0.464208       -12.6317 
  98   2.0000      -0.463035       -12.5998 
  99   2.0000      -0.462665       -12.5898 
 100   2.0000      -0.460666       -12.5354 
 101   2.0000      -0.460534       -12.5318 
 102   2.0000      -0.458623       -12.4798 
 103   2.0000      -0.457576       -12.4513 
 104   2.0000      -0.455106       -12.3841 
 105   2.0000      -0.453108       -12.3297 
 106   2.0000      -0.448609       -12.2073 
 107   2.0000      -0.448277       -12.1982 
 108   2.0000      -0.446708       -12.1555 
 109   2.0000      -0.445763       -12.1298 
 110   2.0000      -0.444403       -12.0928 
 111   2.0000      -0.443279       -12.0622 
 112   2.0000      -0.440346       -11.9824 
 113   2.0000      -0.438467       -11.9313 
 114   2.0000      -0.434924       -11.8349 
 115   2.0000      -0.434440       -11.8217 
 116   2.0000      -0.433783       -11.8038 
 117   2.0000      -0.433361       -11.7924 
 118   2.0000      -0.432681       -11.7739 
 119   2.0000      -0.422871       -11.5069 
 120   0.0000       0.108203         2.9444 
 121   0.0000       0.118357         3.2207 
 122   0.0000       0.120650         3.2831 
 123   0.0000       0.132514         3.6059 
 124   0.0000       0.135406         3.6846 
 125   0.0000       0.140442         3.8216 
 126   0.0000       0.144098         3.9211 
 127   0.0000       0.146536         3.9875 
 128   0.0000       0.152123         4.1395 
 129   0.0000       0.155863         4.2413 
 130   0.0000       0.162216         4.4141 
 131   0.0000       0.165845         4.5129 
 132   0.0000       0.167127         4.5477 
 133   0.0000       0.171551         4.6682 
 134   0.0000       0.172598         4.6966 
 135   0.0000       0.175636         4.7793 
 136   0.0000       0.179737         4.8909 
 137   0.0000       0.182421         4.9639 
 138   0.0000       0.183374         4.9899 
 139   0.0000       0.186687         5.0800 
 140   0.0000       0.189760         5.1636 
 141   0.0000       0.190738         5.1902 
 142   0.0000       0.194220         5.2850 
 143   0.0000       0.195706         5.3254 
 144   0.0000       0.198856         5.4111 
 145   0.0000       0.201117         5.4727 
 146   0.0000       0.203394         5.5346 
 147   0.0000       0.204835         5.5738 
 148   0.0000       0.205302         5.5865 
 149   0.0000       0.209395         5.6979 
 150   0.0000       0.210674         5.7327 
 151   0.0000       0.214019         5.8238 
 152   0.0000       0.217475         5.9178 
 153   0.0000       0.220672         6.0048 
 154   0.0000       0.224181         6.1003 
 155   0.0000       0.229576         6.2471 
 156   0.0000       0.229730         6.2513 
 157   0.0000       0.233801         6.3620 
 158   0.0000       0.235023         6.3953 
 159   0.0000       0.240300         6.5389 
 160   0.0000       0.245026         6.6675 
 161   0.0000       0.248462         6.7610 
 162   0.0000       0.252039         6.8583 
 163   0.0000       0.255622         6.9558 
 164   0.0000       0.259848         7.0708 
 165   0.0000       0.261318         7.1108 
 166   0.0000       0.264022         7.1844 
 167   0.0000       0.266745         7.2585 
 168   0.0000       0.268426         7.3043 
 169   0.0000       0.270468         7.3598 
 170   0.0000       0.272165         7.4060 
 171   0.0000       0.273434         7.4405 
 172   0.0000       0.274592         7.4720 
 173   0.0000       0.275855         7.5064 
 174   0.0000       0.282146         7.6776 
 175   0.0000       0.283719         7.7204 
 176   0.0000       0.286620         7.7993 
 177   0.0000       0.289543         7.8789 
 178   0.0000       0.291759         7.9392 
 179   0.0000       0.293867         7.9965 
 180   0.0000       0.295533         8.0419 
 181   0.0000       0.296235         8.0610 
 182   0.0000       0.298917         8.1339 
 183   0.0000       0.300991         8.1904 
 184   0.0000       0.301667         8.2088 
 185   0.0000       0.305558         8.3147 
 186   0.0000       0.306103         8.3295 
 187   0.0000       0.306496         8.3402 
 188   0.0000       0.309302         8.4165 
 189   0.0000       0.312572         8.5055 
 190   0.0000       0.314645         8.5619 
 191   0.0000       0.317267         8.6333 
 192   0.0000       0.320957         8.7337 
 193   0.0000       0.322890         8.7863 
 194   0.0000       0.327223         8.9042 
 195   0.0000       0.330872         9.0035 
 196   0.0000       0.335625         9.1328 
 197   0.0000       0.337238         9.1767 
 198   0.0000       0.342063         9.3080 
 199   0.0000       0.345742         9.4081 
 200   0.0000       0.346721         9.4348 
 201   0.0000       0.349543         9.5116 
 202   0.0000       0.352999         9.6056 
 203   0.0000       0.355421         9.6715 
 204   0.0000       0.358572         9.7572 
 205   0.0000       0.362962         9.8767 
 206   0.0000       0.364779         9.9261 
 207   0.0000       0.367015         9.9870 
 208   0.0000       0.370902        10.0927 
 209   0.0000       0.374131        10.1806 
 210   0.0000       0.374414        10.1883 
 211   0.0000       0.378494        10.2994 
 212   0.0000       0.379862        10.3366 
 213   0.0000       0.384770        10.4701 
 214   0.0000       0.388451        10.5703 
 215   0.0000       0.391401        10.6506 
 216   0.0000       0.396814        10.7978 
 217   0.0000       0.398886        10.8542 
 218   0.0000       0.401059        10.9134 
 219   0.0000       0.403454        10.9785 
 220   0.0000       0.407422        11.0865 
 221   0.0000       0.409808        11.1515 
 222   0.0000       0.414162        11.2699 
 223   0.0000       0.416394        11.3306 
 224   0.0000       0.418580        11.3901 
 225   0.0000       0.422874        11.5070 
 226   0.0000       0.426182        11.5970 
 227   0.0000       0.430720        11.7205 
 228   0.0000       0.432218        11.7612 
 229   0.0000       0.437415        11.9027 
 230   0.0000       0.442340        12.0367 
 231   0.0000       0.443855        12.0779 
 232   0.0000       0.447945        12.1892 
 233   0.0000       0.449515        12.2319 
 234   0.0000       0.460738        12.5373 
 235   0.0000       0.464916        12.6510 
 236   0.0000       0.468953        12.7608 
 237   0.0000       0.469359        12.7719 
 238   0.0000       0.473092        12.8735 
 239   0.0000       0.480558        13.0766 
 240   0.0000       0.483530        13.1575 
 241   0.0000       0.490284        13.3413 
 242   0.0000       0.491168        13.3653 
 243   0.0000       0.494479        13.4554 
 244   0.0000       0.495962        13.4958 
 245   0.0000       0.504216        13.7204 
 246   0.0000       0.508245        13.8300 
 247   0.0000       0.513055        13.9609 
 248   0.0000       0.516444        14.0531 
 249   0.0000       0.516785        14.0624 
 250   0.0000       0.517480        14.0813 
 251   0.0000       0.523800        14.2533 
 252   0.0000       0.525543        14.3007 
 253   0.0000       0.525978        14.3126 
 254   0.0000       0.530398        14.4329 
 255   0.0000       0.534449        14.5431 
 256   0.0000       0.534982        14.5576 
 257   0.0000       0.538278        14.6473 
 258   0.0000       0.539358        14.6767 
 259   0.0000       0.540439        14.7061 
 260   0.0000       0.544035        14.8040 
 261   0.0000       0.548212        14.9176 
 262   0.0000       0.552451        15.0330 
 263   0.0000       0.554742        15.0953 
 264   0.0000       0.555934        15.1277 
 265   0.0000       0.559452        15.2235 
 266   0.0000       0.562658        15.3107 
 267   0.0000       0.564777        15.3684 
 268   0.0000       0.566276        15.4092 
 269   0.0000       0.568182        15.4610 
 270   0.0000       0.570721        15.5301 
 271   0.0000       0.574621        15.6362 
 272   0.0000       0.576108        15.6767 
 273   0.0000       0.578055        15.7297 
 274   0.0000       0.581361        15.8196 
 275   0.0000       0.581423        15.8213 
 276   0.0000       0.582664        15.8551 
 277   0.0000       0.584162        15.8959 
 278   0.0000       0.587911        15.9979 
 279   0.0000       0.590485        16.0679 
 280   0.0000       0.592344        16.1185 
 281   0.0000       0.593392        16.1470 
 282   0.0000       0.594523        16.1778 
 283   0.0000       0.595851        16.2139 
 284   0.0000       0.598301        16.2806 
 285   0.0000       0.598505        16.2861 
 286   0.0000       0.599947        16.3254 
 287   0.0000       0.602074        16.3833 
 288   0.0000       0.605798        16.4846 
 289   0.0000       0.606822        16.5125 
 290   0.0000       0.608269        16.5518 
 291   0.0000       0.609792        16.5933 
 292   0.0000       0.611919        16.6512 
 293   0.0000       0.613118        16.6838 
 294   0.0000       0.615998        16.7622 
 295   0.0000       0.617835        16.8122 
 296   0.0000       0.620366        16.8810 
 297   0.0000       0.623302        16.9609 
 298   0.0000       0.625154        17.0113 
 299   0.0000       0.627137        17.0653 
 300   0.0000       0.628378        17.0990 
 301   0.0000       0.631357        17.1801 
 302   0.0000       0.634349        17.2615 
 303   0.0000       0.635675        17.2976 
 304   0.0000       0.637548        17.3486 
 305   0.0000       0.643080        17.4991 
 306   0.0000       0.643949        17.5227 
 307   0.0000       0.644638        17.5415 
 308   0.0000       0.647874        17.6295 
 309   0.0000       0.650469        17.7002 
 310   0.0000       0.652580        17.7576 
 311   0.0000       0.654924        17.8214 
 312   0.0000       0.656523        17.8649 
 313   0.0000       0.657887        17.9020 
 314   0.0000       0.660258        17.9665 
 315   0.0000       0.664533        18.0829 
 316   0.0000       0.665353        18.1052 
 317   0.0000       0.667772        18.1710 
 318   0.0000       0.671704        18.2780 
 319   0.0000       0.675263        18.3748 
 320   0.0000       0.675738        18.3878 
 321   0.0000       0.678461        18.4619 
 322   0.0000       0.679735        18.4965 
 323   0.0000       0.686512        18.6809 
 324   0.0000       0.687110        18.6972 
 325   0.0000       0.691293        18.8110 
 326   0.0000       0.694085        18.8870 
 327   0.0000       0.695462        18.9245 
 328   0.0000       0.698145        18.9975 
 329   0.0000       0.700299        19.0561 
 330   0.0000       0.701951        19.1010 
 331   0.0000       0.703288        19.1374 
 332   0.0000       0.708053        19.2671 
 333   0.0000       0.711757        19.3679 
 334   0.0000       0.712581        19.3903 
 335   0.0000       0.718518        19.5519 
 336   0.0000       0.719861        19.5884 
 337   0.0000       0.725704        19.7474 
 338   0.0000       0.727084        19.7850 
 339   0.0000       0.730159        19.8686 
 340   0.0000       0.732047        19.9200 
 341   0.0000       0.735020        20.0009 
 342   0.0000       0.736908        20.0523 
 343   0.0000       0.739918        20.1342 
 344   0.0000       0.742831        20.2134 
 345   0.0000       0.745908        20.2972 
 346   0.0000       0.748410        20.3653 
 347   0.0000       0.756024        20.5725 
 348   0.0000       0.761183        20.7128 
 349   0.0000       0.762478        20.7481 
 350   0.0000       0.766816        20.8661 
 351   0.0000       0.773372        21.0445 
 352   0.0000       0.776844        21.1390 
 353   0.0000       0.778801        21.1923 
 354   0.0000       0.781226        21.2583 
 355   0.0000       0.790658        21.5149 
 356   0.0000       0.799813        21.7640 
 357   0.0000       0.805226        21.9113 
 358   0.0000       0.809679        22.0325 
 359   0.0000       0.812605        22.1121 
 360   0.0000       0.817584        22.2476 
 361   0.0000       0.820867        22.3369 
 362   0.0000       0.825562        22.4647 
 363   0.0000       0.829698        22.5772 
 364   0.0000       0.838684        22.8218 
 365   0.0000       0.840915        22.8825 
 366   0.0000       0.843332        22.9482 
 367   0.0000       0.847333        23.0571 
 368   0.0000       0.848661        23.0932 
 369   0.0000       0.851819        23.1792 
 370   0.0000       0.856169        23.2975 
 371   0.0000       0.860354        23.4114 
 372   0.0000       0.866434        23.5769 
 373   0.0000       0.873695        23.7745 
 374   0.0000       0.876605        23.8536 
 375   0.0000       0.877633        23.8816 
 376   0.0000       0.881595        23.9894 
 377   0.0000       0.885636        24.0994 
 378   0.0000       0.889245        24.1976 
 379   0.0000       0.892796        24.2942 
 380   0.0000       0.904082        24.6013 
 381   0.0000       0.906127        24.6570 
 382   0.0000       0.909604        24.7516 
 383   0.0000       0.912639        24.8342 
 384   0.0000       0.916536        24.9402 
 385   0.0000       0.919426        25.0189 
 386   0.0000       0.927021        25.2255 
 387   0.0000       0.934861        25.4389 
 388   0.0000       0.938886        25.5484 
 389   0.0000       0.945458        25.7272 
 390   0.0000       0.961142        26.1540 
 391   0.0000       0.972087        26.4518 
 392   0.0000       0.975655        26.5489 
 393   0.0000       0.987956        26.8836 
 394   0.0000       0.992989        27.0206 
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 1056   0.0000       4.001290       108.8806 
 1057   0.0000       4.019511       109.3765 
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 1063   0.0000       4.047022       110.1251 
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 1066   0.0000       4.069220       110.7291 
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 1075   0.0000       4.153617       113.0257 
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 1077   0.0000       4.157253       113.1246 
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 1107   0.0000       4.280755       116.4853 
 1108   0.0000       4.281494       116.5054 
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 1125   0.0000       4.369540       118.9012 
 1126   0.0000       4.378654       119.1492 
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 1128   0.0000       4.386323       119.3579 
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 1135   0.0000       4.432428       120.6125 
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 1137   0.0000       4.441605       120.8622 
 1138   0.0000       4.451471       121.1307 
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 1140   0.0000       4.458425       121.3199 
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 1143   0.0000       4.502309       122.5140 
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 1146   0.0000       4.520395       123.0062 
 1147   0.0000       4.521797       123.0444 
 1148   0.0000       4.522684       123.0685 
 1149   0.0000       4.527536       123.2005 
 1150   0.0000       4.532524       123.3363 
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 1160   0.0000       4.596119       125.0667 
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 1167   0.0000       4.650590       126.5490 
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 1180   0.0000       4.738121       128.9308 
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 1185   0.0000       4.775969       129.9607 
 1186   0.0000       4.780033       130.0713 
 1187   0.0000       4.785223       130.2125 
 1188   0.0000       4.788213       130.2939 
 1189   0.0000       4.789932       130.3407 
 1190   0.0000       4.799565       130.6028 
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 1194   0.0000       4.826984       131.3489 
 1195   0.0000       4.832362       131.4953 
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 1197   0.0000       4.844584       131.8278 
 1198   0.0000       4.864403       132.3671 
 1199   0.0000       4.879945       132.7901 
 1200   0.0000       4.885800       132.9494 
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 1202   0.0000       4.903632       133.4346 
 1203   0.0000       4.913774       133.7106 
 1204   0.0000       4.919553       133.8678 
 1205   0.0000       4.940998       134.4514 
 1206   0.0000       4.959518       134.9554 
 1207   0.0000       4.966443       135.1438 
 1208   0.0000       4.998328       136.0114 
 1209   0.0000       5.011066       136.3580 
 1210   0.0000       5.026958       136.7905 
 1211   0.0000       5.062874       137.7678 
 1212   0.0000       5.068001       137.9073 
 1213   0.0000       5.074489       138.0839 
 1214   0.0000       5.075644       138.1153 
 1215   0.0000       5.076499       138.1386 
 1216   0.0000       5.090218       138.5119 
 1217   0.0000       5.093543       138.6023 
 1218   0.0000       5.110808       139.0722 
 1219   0.0000       5.129682       139.5857 
 1220   0.0000       5.134290       139.7111 
 1221   0.0000       5.161797       140.4596 
 1222   0.0000       5.175408       140.8300 
 1223   0.0000       5.184964       141.0901 
 1224   0.0000       5.191231       141.2606 
 1225   0.0000       5.192071       141.2834 
 1226   0.0000       5.203179       141.5857 
 1227   0.0000       5.204807       141.6300 
 1228   0.0000       5.218020       141.9895 
 1229   0.0000       5.222419       142.1092 
 1230   0.0000       5.235668       142.4698 
 1231   0.0000       5.240473       142.6005 
 1232   0.0000       5.251401       142.8979 
 1233   0.0000       5.258272       143.0849 
 1234   0.0000       5.260210       143.1376 
 1235   0.0000       5.260747       143.1522 
 1236   0.0000       5.273177       143.4904 
 1237   0.0000       5.287344       143.8759 
 1238   0.0000       5.293621       144.0468 
 1239   0.0000       5.306339       144.3928 
 1240   0.0000       5.320522       144.7788 
 1241   0.0000       5.324115       144.8765 
 1242   0.0000       5.333539       145.1330 
 1243   0.0000       5.334084       145.1478 
 1244   0.0000       5.340350       145.3183 
 1245   0.0000       5.355234       145.7233 
 1246   0.0000       5.362886       145.9315 
 1247   0.0000       5.363514       145.9486 
 1248   0.0000       5.374923       146.2591 
 1249   0.0000       5.385175       146.5381 
 1250   0.0000       5.393239       146.7575 
 1251   0.0000       5.401900       146.9932 
 1252   0.0000       5.413555       147.3103 
 1253   0.0000       5.418864       147.4548 
 1254   0.0000       5.422745       147.5604 
 1255   0.0000       5.431512       147.7990 
 1256   0.0000       5.437450       147.9605 
 1257   0.0000       5.440865       148.0535 
 1258   0.0000       5.478043       149.0651 
 1259   0.0000       5.485617       149.2712 
 1260   0.0000      23.222494       631.9162 
 1261   0.0000      23.318121       634.5183 
 1262   0.0000      23.322349       634.6334 
 1263   0.0000      23.336404       635.0158 
 1264   0.0000      23.362296       635.7204 
 1265   0.0000      23.392431       636.5404 
 1266   0.0000      23.488871       639.1647 
 1267   0.0000      23.515983       639.9024 
 1268   0.0000      23.519810       640.0066 
 1269   0.0000      23.539232       640.5351 
 1270   0.0000      23.562983       641.1814 
 1271   0.0000      23.577015       641.5632 
 1272   0.0000      23.595361       642.0624 
 1273   0.0000      23.605825       642.3472 
 1274   0.0000      23.615568       642.6123 
 1275   0.0000      23.618671       642.6967 
 1276   0.0000      23.626759       642.9168 
 1277   0.0000      23.645539       643.4278 
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 1279   0.0000      23.678260       644.3182 
 1280   0.0000      23.692636       644.7094 
 1281   0.0000      23.697295       644.8362 
 1282   0.0000      23.714627       645.3078 
 1283   0.0000      23.719680       645.4453 
 1284   0.0000      23.745285       646.1420 
 1285   0.0000      23.780251       647.0935 
 1286   0.0000      23.789159       647.3359 
 1287   0.0000      23.801741       647.6783 
 1288   0.0000      23.817766       648.1144 
 1289   0.0000      23.861476       649.3038 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.171180
   1 C :   -0.097577
   2 C :   -0.173912
   3 C :   -0.142689
   4 C :   -0.142040
   5 H :    0.075234
   6 H :    0.045859
   7 H :    0.074534
   8 H :    0.070867
   9 H :    0.083949
  10 H :    0.070666
  11 H :    0.095182
  12 H :    0.049286
  13 H :    0.084929
  14 H :    0.070799
  15 C :   -0.147779
  16 C :   -0.175455
  17 C :   -0.149287
  18 C :   -0.170249
  19 C :   -0.150532
  20 H :    0.073945
  21 H :    0.078435
  22 H :    0.063842
  23 H :    0.088458
  24 H :    0.095710
  25 H :    0.084894
  26 H :    0.082670
  27 H :    0.076079
  28 H :    0.081602
  29 H :    0.078807
  30 C :   -0.155454
  31 C :   -0.169251
  32 C :   -0.184152
  33 C :   -0.093097
  34 C :   -0.161633
  35 H :    0.071332
  36 H :    0.080192
  37 H :    0.084535
  38 H :    0.084638
  39 H :    0.082157
  40 H :    0.093559
  41 H :    0.092546
  42 H :   -0.005086
  43 H :    0.082931
  44 H :    0.087683
  45 C :   -0.207584
  46 C :   -0.119039
  47 C :   -0.165906
  48 C :   -0.179756
  49 C :   -0.128233
  50 H :    0.077276
  51 H :    0.088119
  52 H :    0.069923
  53 H :    0.089883
  54 H :    0.072009
  55 H :    0.078621
  56 H :    0.082594
  57 H :    0.081290
  58 H :    0.080773
  59 H :    0.085498
  60 C :   -0.182106
  61 C :   -0.156994
  62 C :   -0.148492
  63 C :   -0.159783
  64 C :   -0.199949
  65 H :    0.092797
  66 H :    0.080624
  67 H :    0.098532
  68 H :    0.075551
  69 H :    0.092372
  70 H :    0.072100
  71 H :    0.086689
  72 H :    0.082619
  73 H :    0.076638
  74 H :    0.088809
  75 C :   -0.135079
  76 C :   -0.179166
  77 C :   -0.183363
  78 C :   -0.159419
  79 C :   -0.175052
  80 H :    0.086237
  81 H :    0.085032
  82 H :    0.079616
  83 H :    0.087302
  84 H :    0.073923
  85 H :    0.094541
  86 H :    0.084965
  87 H :    0.081195
  88 H :    0.088289
  89 H :    0.070161
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.220375
   1 C :   -0.261533
   2 C :   -0.233089
   3 C :   -0.238896
   4 C :   -0.251139
   5 H :    0.123512
   6 H :    0.112012
   7 H :    0.119893
   8 H :    0.128963
   9 H :    0.121700
  10 H :    0.116090
  11 H :    0.118806
  12 H :    0.120510
  13 H :    0.122679
  14 H :    0.129444
  15 C :   -0.259222
  16 C :   -0.256159
  17 C :   -0.218442
  18 C :   -0.238782
  19 C :   -0.249582
  20 H :    0.125959
  21 H :    0.121252
  22 H :    0.114948
  23 H :    0.124364
  24 H :    0.124216
  25 H :    0.121419
  26 H :    0.116438
  27 H :    0.111529
  28 H :    0.129163
  29 H :    0.125639
  30 C :   -0.238582
  31 C :   -0.260318
  32 C :   -0.244459
  33 C :   -0.244606
  34 C :   -0.256411
  35 H :    0.123861
  36 H :    0.115961
  37 H :    0.131325
  38 H :    0.130279
  39 H :    0.125433
  40 H :    0.115058
  41 H :    0.126278
  42 H :    0.120070
  43 H :    0.128233
  44 H :    0.130036
  45 C :   -0.248266
  46 C :   -0.226809
  47 C :   -0.250526
  48 C :   -0.261742
  49 C :   -0.230008
  50 H :    0.124354
  51 H :    0.114101
  52 H :    0.122539
  53 H :    0.113766
  54 H :    0.122220
  55 H :    0.120991
  56 H :    0.115647
  57 H :    0.130939
  58 H :    0.120226
  59 H :    0.127932
  60 C :   -0.235715
  61 C :   -0.240821
  62 C :   -0.257610
  63 C :   -0.246262
  64 C :   -0.232504
  65 H :    0.118093
  66 H :    0.115236
  67 H :    0.123448
  68 H :    0.127168
  69 H :    0.123136
  70 H :    0.126507
  71 H :    0.129603
  72 H :    0.120526
  73 H :    0.113987
  74 H :    0.116252
  75 C :   -0.238985
  76 C :   -0.224526
  77 C :   -0.234119
  78 C :   -0.238289
  79 C :   -0.260682
  80 H :    0.126652
  81 H :    0.122575
  82 H :    0.123944
  83 H :    0.109372
  84 H :    0.121745
  85 H :    0.107932
  86 H :    0.123774
  87 H :    0.119074
  88 H :    0.115360
  89 H :    0.126291

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774253  s :     2.774253
      pz      :     0.990344  p :     3.013045
      px      :     1.025761
      py      :     0.996940
      dz2     :     0.107644  d :     0.393892
      dxz     :     0.057454
      dyz     :     0.089393
      dx2y2   :     0.029058
      dxy     :     0.110344
      f0      :     0.006399  f :     0.039185
      f+1     :     0.006268
      f-1     :     0.007892
      f+2     :     0.006516
      f-2     :     0.004677
      f+3     :     0.002376
      f-3     :     0.005056
  1 C s       :     2.743792  s :     2.743792
      pz      :     1.000796  p :     3.030065
      px      :     1.006069
      py      :     1.023200
      dz2     :     0.055304  d :     0.439407
      dxz     :     0.117020
      dyz     :     0.106833
      dx2y2   :     0.085757
      dxy     :     0.074493
      f0      :     0.006590  f :     0.048269
      f+1     :     0.002354
      f-1     :     0.012848
      f+2     :     0.006993
      f-2     :     0.006608
      f+3     :     0.005904
      f-3     :     0.006972
  2 C s       :     2.762061  s :     2.762061
      pz      :     0.979235  p :     3.019233
      px      :     1.027345
      py      :     1.012654
      dz2     :     0.107458  d :     0.409432
      dxz     :     0.056291
      dyz     :     0.091758
      dx2y2   :     0.096128
      dxy     :     0.057797
      f0      :     0.004933  f :     0.042363
      f+1     :     0.006625
      f-1     :     0.009243
      f+2     :     0.005446
      f-2     :     0.006860
      f+3     :     0.005971
      f-3     :     0.003285
  3 C s       :     2.766969  s :     2.766969
      pz      :     0.972632  p :     3.026351
      px      :     1.023279
      py      :     1.030440
      dz2     :     0.070708  d :     0.403473
      dxz     :     0.079139
      dyz     :     0.097513
      dx2y2   :     0.081491
      dxy     :     0.074623
      f0      :     0.008720  f :     0.042102
      f+1     :     0.003334
      f-1     :     0.005552
      f+2     :     0.008126
      f-2     :     0.004320
      f+3     :     0.005400
      f-3     :     0.006651
  4 C s       :     2.769240  s :     2.769240
      pz      :     0.984647  p :     3.023196
      px      :     1.010036
      py      :     1.028513
      dz2     :     0.076093  d :     0.414398
      dxz     :     0.060556
      dyz     :     0.110415
      dx2y2   :     0.095551
      dxy     :     0.071782
      f0      :     0.008411  f :     0.044306
      f+1     :     0.004925
      f-1     :     0.006132
      f+2     :     0.003600
      f-2     :     0.008326
      f+3     :     0.006561
      f-3     :     0.006351
  5 H s       :     0.819466  s :     0.819466
      pz      :     0.012344  p :     0.057022
      px      :     0.025361
      py      :     0.019316
  6 H s       :     0.823696  s :     0.823696
      pz      :     0.014014  p :     0.064292
      px      :     0.027014
      py      :     0.023263
  7 H s       :     0.816131  s :     0.816131
      pz      :     0.020678  p :     0.063976
      px      :     0.028226
      py      :     0.015073
  8 H s       :     0.813847  s :     0.813847
      pz      :     0.018382  p :     0.057190
      px      :     0.024686
      py      :     0.014123
  9 H s       :     0.821354  s :     0.821354
      pz      :     0.014085  p :     0.056946
      px      :     0.015948
      py      :     0.026912
 10 H s       :     0.818433  s :     0.818433
      pz      :     0.014760  p :     0.065477
      px      :     0.034661
      py      :     0.016056
 11 H s       :     0.822802  s :     0.822802
      pz      :     0.015739  p :     0.058392
      px      :     0.019266
      py      :     0.023388
 12 H s       :     0.816748  s :     0.816748
      pz      :     0.018785  p :     0.062741
      px      :     0.029976
      py      :     0.013981
 13 H s       :     0.819376  s :     0.819376
      pz      :     0.013066  p :     0.057944
      px      :     0.033202
      py      :     0.011676
 14 H s       :     0.816605  s :     0.816605
      pz      :     0.020149  p :     0.053951
      px      :     0.017789
      py      :     0.016014
 15 C s       :     2.761241  s :     2.761241
      pz      :     1.004678  p :     3.018343
      px      :     1.001734
      py      :     1.011930
      dz2     :     0.079887  d :     0.432826
      dxz     :     0.080236
      dyz     :     0.098606
      dx2y2   :     0.084876
      dxy     :     0.089220
      f0      :     0.007593  f :     0.046812
      f+1     :     0.004821
      f-1     :     0.007929
      f+2     :     0.004138
      f-2     :     0.009031
      f+3     :     0.003744
      f-3     :     0.009557
 16 C s       :     2.763068  s :     2.763068
      pz      :     0.998937  p :     3.033951
      px      :     1.015445
      py      :     1.019569
      dz2     :     0.095226  d :     0.415465
      dxz     :     0.100604
      dyz     :     0.080914
      dx2y2   :     0.057319
      dxy     :     0.081402
      f0      :     0.006742  f :     0.043675
      f+1     :     0.005490
      f-1     :     0.010384
      f+2     :     0.006473
      f-2     :     0.003765
      f+3     :     0.005693
      f-3     :     0.005129
 17 C s       :     2.785948  s :     2.785948
      pz      :     1.006508  p :     3.023653
      px      :     1.020848
      py      :     0.996297
      dz2     :     0.086257  d :     0.370142
      dxz     :     0.054543
      dyz     :     0.098872
      dx2y2   :     0.083977
      dxy     :     0.046494
      f0      :     0.006742  f :     0.038698
      f+1     :     0.007815
      f-1     :     0.006377
      f+2     :     0.003400
      f-2     :     0.005236
      f+3     :     0.004085
      f-3     :     0.005043
 18 C s       :     2.760189  s :     2.760189
      pz      :     1.003155  p :     3.027936
      px      :     1.021615
      py      :     1.003167
      dz2     :     0.069716  d :     0.408628
      dxz     :     0.104854
      dyz     :     0.091969
      dx2y2   :     0.061680
      dxy     :     0.080409
      f0      :     0.008475  f :     0.042029
      f+1     :     0.004504
      f-1     :     0.006094
      f+2     :     0.007011
      f-2     :     0.005746
      f+3     :     0.003534
      f-3     :     0.006665
 19 C s       :     2.754189  s :     2.754189
      pz      :     1.016554  p :     3.030360
      px      :     1.005701
      py      :     1.008105
      dz2     :     0.116031  d :     0.418483
      dxz     :     0.065904
      dyz     :     0.092963
      dx2y2   :     0.072845
      dxy     :     0.070740
      f0      :     0.007298  f :     0.046551
      f+1     :     0.008381
      f-1     :     0.008038
      f+2     :     0.007347
      f-2     :     0.007998
      f+3     :     0.005725
      f-3     :     0.001764
 20 H s       :     0.816591  s :     0.816591
      pz      :     0.023175  p :     0.057450
      px      :     0.018077
      py      :     0.016198
 21 H s       :     0.820645  s :     0.820645
      pz      :     0.014253  p :     0.058103
      px      :     0.028904
      py      :     0.014946
 22 H s       :     0.818078  s :     0.818078
      pz      :     0.015324  p :     0.066974
      px      :     0.024193
      py      :     0.027456
 23 H s       :     0.821167  s :     0.821167
      pz      :     0.020233  p :     0.054469
      px      :     0.022055
      py      :     0.012181
 24 H s       :     0.822360  s :     0.822360
      pz      :     0.017333  p :     0.053424
      px      :     0.012012
      py      :     0.024080
 25 H s       :     0.817504  s :     0.817504
      pz      :     0.012988  p :     0.061077
      px      :     0.033189
      py      :     0.014900
 26 H s       :     0.821985  s :     0.821985
      pz      :     0.023146  p :     0.061577
      px      :     0.024764
      py      :     0.013667
 27 H s       :     0.820762  s :     0.820762
      pz      :     0.020174  p :     0.067710
      px      :     0.024434
      py      :     0.023102
 28 H s       :     0.809193  s :     0.809193
      pz      :     0.014369  p :     0.061644
      px      :     0.033729
      py      :     0.013546
 29 H s       :     0.814158  s :     0.814158
      pz      :     0.013782  p :     0.060203
      px      :     0.019786
      py      :     0.026634
 30 C s       :     2.771362  s :     2.771362
      pz      :     1.006229  p :     3.011357
      px      :     1.004453
      py      :     1.000674
      dz2     :     0.082063  d :     0.414028
      dxz     :     0.058554
      dyz     :     0.068959
      dx2y2   :     0.114352
      dxy     :     0.090099
      f0      :     0.005316  f :     0.041836
      f+1     :     0.003628
      f-1     :     0.002995
      f+2     :     0.006546
      f-2     :     0.005330
      f+3     :     0.009109
      f-3     :     0.008911
 31 C s       :     2.759815  s :     2.759815
      pz      :     0.994093  p :     3.018982
      px      :     0.994585
      py      :     1.030304
      dz2     :     0.066623  d :     0.434309
      dxz     :     0.078565
      dyz     :     0.079155
      dx2y2   :     0.097866
      dxy     :     0.112101
      f0      :     0.005690  f :     0.047212
      f+1     :     0.004113
      f-1     :     0.004122
      f+2     :     0.006854
      f-2     :     0.005127
      f+3     :     0.013312
      f-3     :     0.007995
 32 C s       :     2.756943  s :     2.756943
      pz      :     1.021854  p :     3.026519
      px      :     0.977933
      py      :     1.026731
      dz2     :     0.046484  d :     0.416849
      dxz     :     0.072418
      dyz     :     0.095542
      dx2y2   :     0.092886
      dxy     :     0.109520
      f0      :     0.003940  f :     0.044148
      f+1     :     0.003778
      f-1     :     0.005352
      f+2     :     0.005819
      f-2     :     0.005634
      f+3     :     0.012298
      f-3     :     0.007327
 33 C s       :     2.772495  s :     2.772495
      pz      :     1.030780  p :     3.022782
      px      :     0.990979
      py      :     1.001023
      dz2     :     0.050861  d :     0.408438
      dxz     :     0.061347
      dyz     :     0.090798
      dx2y2   :     0.108476
      dxy     :     0.096956
      f0      :     0.004252  f :     0.040891
      f+1     :     0.004131
      f-1     :     0.003875
      f+2     :     0.004456
      f-2     :     0.006011
      f+3     :     0.006868
      f-3     :     0.011298
 34 C s       :     2.770254  s :     2.770254
      pz      :     1.000586  p :     3.017783
      px      :     0.994923
      py      :     1.022275
      dz2     :     0.083062  d :     0.423979
      dxz     :     0.067610
      dyz     :     0.068080
      dx2y2   :     0.109044
      dxy     :     0.096184
      f0      :     0.005532  f :     0.044395
      f+1     :     0.002566
      f-1     :     0.004442
      f+2     :     0.005899
      f-2     :     0.006570
      f+3     :     0.007814
      f-3     :     0.011573
 35 H s       :     0.823879  s :     0.823879
      pz      :     0.029945  p :     0.052259
      px      :     0.010599
      py      :     0.011715
 36 H s       :     0.822125  s :     0.822125
      pz      :     0.020311  p :     0.061914
      px      :     0.013960
      py      :     0.027644
 37 H s       :     0.817128  s :     0.817128
      pz      :     0.028611  p :     0.051547
      px      :     0.012117
      py      :     0.010819
 38 H s       :     0.813054  s :     0.813054
      pz      :     0.022700  p :     0.056667
      px      :     0.019230
      py      :     0.014736
 39 H s       :     0.815602  s :     0.815602
      pz      :     0.024910  p :     0.058965
      px      :     0.016691
      py      :     0.017365
 40 H s       :     0.821541  s :     0.821541
      pz      :     0.030064  p :     0.063401
      px      :     0.017307
      py      :     0.016030
 41 H s       :     0.821848  s :     0.821848
      pz      :     0.018569  p :     0.051874
      px      :     0.011717
      py      :     0.021587
 42 H s       :     0.815757  s :     0.815757
      pz      :     0.031356  p :     0.064173
      px      :     0.015191
      py      :     0.017626
 43 H s       :     0.818448  s :     0.818448
      pz      :     0.030773  p :     0.053319
      px      :     0.011400
      py      :     0.011146
 44 H s       :     0.817350  s :     0.817350
      pz      :     0.017331  p :     0.052614
      px      :     0.024598
      py      :     0.010684
 45 C s       :     2.775608  s :     2.775608
      pz      :     1.015347  p :     3.028632
      px      :     1.003010
      py      :     1.010276
      dz2     :     0.068983  d :     0.402380
      dxz     :     0.103429
      dyz     :     0.060158
      dx2y2   :     0.110007
      dxy     :     0.059802
      f0      :     0.005902  f :     0.041646
      f+1     :     0.006501
      f-1     :     0.004619
      f+2     :     0.006468
      f-2     :     0.005000
      f+3     :     0.005115
      f-3     :     0.008041
 46 C s       :     2.775119  s :     2.775119
      pz      :     1.021386  p :     3.025833
      px      :     1.002067
      py      :     1.002380
      dz2     :     0.083143  d :     0.386270
      dxz     :     0.040128
      dyz     :     0.096818
      dx2y2   :     0.084296
      dxy     :     0.081885
      f0      :     0.003821  f :     0.039587
      f+1     :     0.004748
      f-1     :     0.007225
      f+2     :     0.005366
      f-2     :     0.006802
      f+3     :     0.004358
      f-3     :     0.007267
 47 C s       :     2.773294  s :     2.773294
      pz      :     1.008102  p :     3.022008
      px      :     1.016915
      py      :     0.996991
      dz2     :     0.083389  d :     0.412189
      dxz     :     0.068988
      dyz     :     0.063320
      dx2y2   :     0.090021
      dxy     :     0.106471
      f0      :     0.004755  f :     0.043035
      f+1     :     0.006776
      f-1     :     0.002203
      f+2     :     0.005618
      f-2     :     0.008222
      f+3     :     0.008849
      f-3     :     0.006612
 48 C s       :     2.761746  s :     2.761746
      pz      :     1.013150  p :     3.036451
      px      :     1.026448
      py      :     0.996853
      dz2     :     0.059066  d :     0.418485
      dxz     :     0.103236
      dyz     :     0.092545
      dx2y2   :     0.070984
      dxy     :     0.092654
      f0      :     0.005396  f :     0.045060
      f+1     :     0.007577
      f-1     :     0.005504
      f+2     :     0.005433
      f-2     :     0.006637
      f+3     :     0.008548
      f-3     :     0.005964
 49 C s       :     2.782197  s :     2.782197
      pz      :     1.007956  p :     3.019660
      px      :     1.009695
      py      :     1.002010
      dz2     :     0.087185  d :     0.388792
      dxz     :     0.058829
      dyz     :     0.066523
      dx2y2   :     0.067341
      dxy     :     0.108914
      f0      :     0.002990  f :     0.039358
      f+1     :     0.004493
      f-1     :     0.006544
      f+2     :     0.008073
      f-2     :     0.005063
      f+3     :     0.007951
      f-3     :     0.004245
 50 H s       :     0.823292  s :     0.823292
      pz      :     0.021496  p :     0.052353
      px      :     0.020210
      py      :     0.010647
 51 H s       :     0.823500  s :     0.823500
      pz      :     0.016555  p :     0.062398
      px      :     0.013261
      py      :     0.032582
 52 H s       :     0.815442  s :     0.815442
      pz      :     0.028305  p :     0.062019
      px      :     0.013560
      py      :     0.020155
 53 H s       :     0.823540  s :     0.823540
      pz      :     0.014203  p :     0.062694
      px      :     0.032363
      py      :     0.016128
 54 H s       :     0.820394  s :     0.820394
      pz      :     0.031340  p :     0.057387
      px      :     0.013967
      py      :     0.012079
 55 H s       :     0.822689  s :     0.822689
      pz      :     0.015992  p :     0.056320
      px      :     0.013647
      py      :     0.026681
 56 H s       :     0.818179  s :     0.818179
      pz      :     0.026272  p :     0.066174
      px      :     0.022417
      py      :     0.017486
 57 H s       :     0.813997  s :     0.813997
      pz      :     0.016545  p :     0.055064
      px      :     0.014149
      py      :     0.024370
 58 H s       :     0.820305  s :     0.820305
      pz      :     0.012518  p :     0.059469
      px      :     0.020264
      py      :     0.026687
 59 H s       :     0.817536  s :     0.817536
      pz      :     0.028607  p :     0.054533
      px      :     0.010610
      py      :     0.015316
 60 C s       :     2.807968  s :     2.807968
      pz      :     1.002731  p :     3.033830
      px      :     1.025909
      py      :     1.005190
      dz2     :     0.066382  d :     0.360127
      dxz     :     0.077568
      dyz     :     0.084745
      dx2y2   :     0.052780
      dxy     :     0.078652
      f0      :     0.004513  f :     0.033791
      f+1     :     0.004476
      f-1     :     0.006883
      f+2     :     0.004699
      f-2     :     0.004265
      f+3     :     0.003013
      f-3     :     0.005941
 61 C s       :     2.794767  s :     2.794767
      pz      :     1.004462  p :     3.025018
      px      :     1.018070
      py      :     1.002487
      dz2     :     0.107487  d :     0.383131
      dxz     :     0.077471
      dyz     :     0.074145
      dx2y2   :     0.093043
      dxy     :     0.030985
      f0      :     0.005658  f :     0.037905
      f+1     :     0.006890
      f-1     :     0.007995
      f+2     :     0.004528
      f-2     :     0.007023
      f+3     :     0.001857
      f-3     :     0.003954
 62 C s       :     2.776505  s :     2.776505
      pz      :     0.999465  p :     3.031121
      px      :     1.016017
      py      :     1.015639
      dz2     :     0.067153  d :     0.408012
      dxz     :     0.091402
      dyz     :     0.102940
      dx2y2   :     0.075606
      dxy     :     0.070911
      f0      :     0.009306  f :     0.041972
      f+1     :     0.004563
      f-1     :     0.005667
      f+2     :     0.005680
      f-2     :     0.005491
      f+3     :     0.004293
      f-3     :     0.006971
 63 C s       :     2.789804  s :     2.789804
      pz      :     0.995601  p :     3.024196
      px      :     1.007857
      py      :     1.020738
      dz2     :     0.078306  d :     0.392538
      dxz     :     0.085599
      dyz     :     0.076950
      dx2y2   :     0.066505
      dxy     :     0.085178
      f0      :     0.008143  f :     0.039724
      f+1     :     0.003901
      f-1     :     0.006762
      f+2     :     0.005825
      f-2     :     0.004206
      f+3     :     0.004546
      f-3     :     0.006341
 64 C s       :     2.812112  s :     2.812112
      pz      :     0.999258  p :     3.031633
      px      :     1.032477
      py      :     0.999898
      dz2     :     0.090654  d :     0.355379
      dxz     :     0.053022
      dyz     :     0.088594
      dx2y2   :     0.082161
      dxy     :     0.040947
      f0      :     0.005708  f :     0.033380
      f+1     :     0.006928
      f-1     :     0.005972
      f+2     :     0.003103
      f-2     :     0.005282
      f+3     :     0.004422
      f-3     :     0.001965
 65 H s       :     0.825071  s :     0.825071
      pz      :     0.026143  p :     0.056836
      px      :     0.016573
      py      :     0.014119
 66 H s       :     0.827040  s :     0.827040
      pz      :     0.013926  p :     0.057724
      px      :     0.024876
      py      :     0.018922
 67 H s       :     0.822907  s :     0.822907
      pz      :     0.010090  p :     0.053645
      px      :     0.010560
      py      :     0.032994
 68 H s       :     0.815192  s :     0.815192
      pz      :     0.013077  p :     0.057640
      px      :     0.030372
      py      :     0.014191
 69 H s       :     0.822410  s :     0.822410
      pz      :     0.017563  p :     0.054454
      px      :     0.016708
      py      :     0.020184
 70 H s       :     0.813782  s :     0.813782
      pz      :     0.016291  p :     0.059711
      px      :     0.029287
      py      :     0.014133
 71 H s       :     0.819171  s :     0.819171
      pz      :     0.015230  p :     0.051226
      px      :     0.026607
      py      :     0.009389
 72 H s       :     0.819591  s :     0.819591
      pz      :     0.014259  p :     0.059883
      px      :     0.022257
      py      :     0.023367
 73 H s       :     0.826036  s :     0.826036
      pz      :     0.012655  p :     0.059977
      px      :     0.034922
      py      :     0.012400
 74 H s       :     0.829892  s :     0.829892
      pz      :     0.013645  p :     0.053856
      px      :     0.013266
      py      :     0.026945
 75 C s       :     2.781718  s :     2.781718
      pz      :     0.995598  p :     3.023143
      px      :     1.013930
      py      :     1.013615
      dz2     :     0.082104  d :     0.394444
      dxz     :     0.087377
      dyz     :     0.082063
      dx2y2   :     0.058102
      dxy     :     0.084798
      f0      :     0.007725  f :     0.039680
      f+1     :     0.004131
      f-1     :     0.007186
      f+2     :     0.006489
      f-2     :     0.003669
      f+3     :     0.004358
      f-3     :     0.006123
 76 C s       :     2.790126  s :     2.790126
      pz      :     1.002446  p :     3.036164
      px      :     1.025390
      py      :     1.008327
      dz2     :     0.089765  d :     0.362618
      dxz     :     0.053441
      dyz     :     0.090445
      dx2y2   :     0.087641
      dxy     :     0.041326
      f0      :     0.005758  f :     0.035617
      f+1     :     0.006767
      f-1     :     0.006415
      f+2     :     0.003817
      f-2     :     0.005927
      f+3     :     0.004952
      f-3     :     0.001981
 77 C s       :     2.784350  s :     2.784350
      pz      :     1.000506  p :     3.036173
      px      :     1.036915
      py      :     0.998752
      dz2     :     0.078913  d :     0.377380
      dxz     :     0.072269
      dyz     :     0.087897
      dx2y2   :     0.055727
      dxy     :     0.082573
      f0      :     0.004935  f :     0.036217
      f+1     :     0.004573
      f-1     :     0.007575
      f+2     :     0.004655
      f-2     :     0.004478
      f+3     :     0.003226
      f-3     :     0.006774
 78 C s       :     2.790581  s :     2.790581
      pz      :     1.009094  p :     3.018980
      px      :     1.012675
      py      :     0.997212
      dz2     :     0.098435  d :     0.389103
      dxz     :     0.072496
      dyz     :     0.079359
      dx2y2   :     0.104187
      dxy     :     0.034626
      f0      :     0.005807  f :     0.039625
      f+1     :     0.007829
      f-1     :     0.007201
      f+2     :     0.005641
      f-2     :     0.007089
      f+3     :     0.004538
      f-3     :     0.001521
 79 C s       :     2.768361  s :     2.768361
      pz      :     0.995293  p :     3.027475
      px      :     1.019548
      py      :     1.012633
      dz2     :     0.075779  d :     0.422774
      dxz     :     0.094582
      dyz     :     0.098833
      dx2y2   :     0.066864
      dxy     :     0.086717
      f0      :     0.009422  f :     0.042072
      f+1     :     0.003484
      f-1     :     0.006259
      f+2     :     0.007972
      f-2     :     0.004700
      f+3     :     0.005156
      f-3     :     0.005079
 80 H s       :     0.819177  s :     0.819177
      pz      :     0.012233  p :     0.054171
      px      :     0.025602
      py      :     0.016336
 81 H s       :     0.819399  s :     0.819399
      pz      :     0.021443  p :     0.058026
      px      :     0.023741
      py      :     0.012842
 82 H s       :     0.819608  s :     0.819608
      pz      :     0.011231  p :     0.056448
      px      :     0.034017
      py      :     0.011200
 83 H s       :     0.826823  s :     0.826823
      pz      :     0.016580  p :     0.063805
      px      :     0.016975
      py      :     0.030249
 84 H s       :     0.817657  s :     0.817657
      pz      :     0.015779  p :     0.060598
      px      :     0.024112
      py      :     0.020707
 85 H s       :     0.826891  s :     0.826891
      pz      :     0.030237  p :     0.065177
      px      :     0.020198
      py      :     0.014742
 86 H s       :     0.822318  s :     0.822318
      pz      :     0.011555  p :     0.053907
      px      :     0.013181
      py      :     0.029171
 87 H s       :     0.825724  s :     0.825724
      pz      :     0.011440  p :     0.055202
      px      :     0.033105
      py      :     0.010657
 88 H s       :     0.820446  s :     0.820446
      pz      :     0.017975  p :     0.064194
      px      :     0.023422
      py      :     0.022797
 89 H s       :     0.819405  s :     0.819405
      pz      :     0.018697  p :     0.054304
      px      :     0.024402
      py      :     0.011205


                      *****************************
                      * 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      6.1712     6.0000    -0.1712     3.9359     3.9359    -0.0000
  1 C      6.0976     6.0000    -0.0976     3.8879     3.8879    -0.0000
  2 C      6.1739     6.0000    -0.1739     3.9498     3.9498    -0.0000
  3 C      6.1427     6.0000    -0.1427     3.8864     3.8864    -0.0000
  4 C      6.1420     6.0000    -0.1420     3.9151     3.9151    -0.0000
  5 H      0.9248     1.0000     0.0752     0.9744     0.9744    -0.0000
  6 H      0.9541     1.0000     0.0459     0.9903     0.9903    -0.0000
  7 H      0.9255     1.0000     0.0745     0.9784     0.9784    -0.0000
  8 H      0.9291     1.0000     0.0709     0.9840     0.9840    -0.0000
  9 H      0.9161     1.0000     0.0839     0.9769     0.9769    -0.0000
 10 H      0.9293     1.0000     0.0707     0.9789     0.9789    -0.0000
 11 H      0.9048     1.0000     0.0952     0.9743     0.9743    -0.0000
 12 H      0.9507     1.0000     0.0493     0.9956     0.9956    -0.0000
 13 H      0.9151     1.0000     0.0849     0.9780     0.9780    -0.0000
 14 H      0.9292     1.0000     0.0708     0.9748     0.9748    -0.0000
 15 C      6.1478     6.0000    -0.1478     3.8487     3.8487    -0.0000
 16 C      6.1755     6.0000    -0.1755     3.8650     3.8650    -0.0000
 17 C      6.1493     6.0000    -0.1493     3.9081     3.9081    -0.0000
 18 C      6.1702     6.0000    -0.1702     3.8878     3.8878    -0.0000
 19 C      6.1505     6.0000    -0.1505     3.8831     3.8831    -0.0000
 20 H      0.9261     1.0000     0.0739     0.9749     0.9749    -0.0000
 21 H      0.9216     1.0000     0.0784     0.9694     0.9694     0.0000
 22 H      0.9362     1.0000     0.0638     0.9807     0.9807    -0.0000
 23 H      0.9115     1.0000     0.0885     0.9731     0.9731    -0.0000
 24 H      0.9043     1.0000     0.0957     0.9748     0.9748    -0.0000
 25 H      0.9151     1.0000     0.0849     0.9809     0.9809    -0.0000
 26 H      0.9173     1.0000     0.0827     0.9759     0.9759    -0.0000
 27 H      0.9239     1.0000     0.0761     0.9795     0.9795     0.0000
 28 H      0.9184     1.0000     0.0816     0.9797     0.9797    -0.0000
 29 H      0.9212     1.0000     0.0788     0.9770     0.9770    -0.0000
 30 C      6.1555     6.0000    -0.1555     3.9154     3.9154    -0.0000
 31 C      6.1693     6.0000    -0.1693     3.9131     3.9131    -0.0000
 32 C      6.1842     6.0000    -0.1842     3.9047     3.9047     0.0000
 33 C      6.0931     6.0000    -0.0931     3.8567     3.8567    -0.0000
 34 C      6.1616     6.0000    -0.1616     3.9214     3.9214    -0.0000
 35 H      0.9287     1.0000     0.0713     0.9722     0.9722    -0.0000
 36 H      0.9198     1.0000     0.0802     0.9829     0.9829     0.0000
 37 H      0.9155     1.0000     0.0845     0.9730     0.9730    -0.0000
 38 H      0.9154     1.0000     0.0846     0.9776     0.9776    -0.0000
 39 H      0.9178     1.0000     0.0822     0.9751     0.9751    -0.0000
 40 H      0.9064     1.0000     0.0936     0.9685     0.9685     0.0000
 41 H      0.9075     1.0000     0.0925     0.9726     0.9726     0.0000
 42 H      1.0051     1.0000    -0.0051     1.0022     1.0022    -0.0000
 43 H      0.9171     1.0000     0.0829     0.9745     0.9745    -0.0000
 44 H      0.9123     1.0000     0.0877     0.9743     0.9743    -0.0000
 45 C      6.2076     6.0000    -0.2076     3.9076     3.9076     0.0000
 46 C      6.1190     6.0000    -0.1190     3.8825     3.8825     0.0000
 47 C      6.1659     6.0000    -0.1659     3.8988     3.8988    -0.0000
 48 C      6.1798     6.0000    -0.1798     3.8639     3.8639    -0.0000
 49 C      6.1282     6.0000    -0.1282     3.8911     3.8911     0.0000
 50 H      0.9227     1.0000     0.0773     0.9767     0.9767     0.0000
 51 H      0.9119     1.0000     0.0881     0.9740     0.9740     0.0000
 52 H      0.9301     1.0000     0.0699     0.9822     0.9822     0.0000
 53 H      0.9101     1.0000     0.0899     0.9781     0.9781     0.0000
 54 H      0.9280     1.0000     0.0720     0.9794     0.9794     0.0000
 55 H      0.9214     1.0000     0.0786     0.9761     0.9761    -0.0000
 56 H      0.9174     1.0000     0.0826     0.9775     0.9775     0.0000
 57 H      0.9187     1.0000     0.0813     0.9769     0.9769     0.0000
 58 H      0.9192     1.0000     0.0808     0.9814     0.9814     0.0000
 59 H      0.9145     1.0000     0.0855     0.9770     0.9770     0.0000
 60 C      6.1821     6.0000    -0.1821     3.8754     3.8754    -0.0000
 61 C      6.1570     6.0000    -0.1570     3.8976     3.8976    -0.0000
 62 C      6.1485     6.0000    -0.1485     3.9009     3.9009    -0.0000
 63 C      6.1598     6.0000    -0.1598     3.8784     3.8784    -0.0000
 64 C      6.1999     6.0000    -0.1999     3.8708     3.8708    -0.0000
 65 H      0.9072     1.0000     0.0928     0.9744     0.9744    -0.0000
 66 H      0.9194     1.0000     0.0806     0.9761     0.9761    -0.0000
 67 H      0.9015     1.0000     0.0985     0.9758     0.9758     0.0000
 68 H      0.9244     1.0000     0.0756     0.9763     0.9763    -0.0000
 69 H      0.9076     1.0000     0.0924     0.9723     0.9723    -0.0000
 70 H      0.9279     1.0000     0.0721     0.9775     0.9775    -0.0000
 71 H      0.9133     1.0000     0.0867     0.9755     0.9755     0.0000
 72 H      0.9174     1.0000     0.0826     0.9750     0.9750    -0.0000
 73 H      0.9234     1.0000     0.0766     0.9825     0.9825    -0.0000
 74 H      0.9112     1.0000     0.0888     0.9734     0.9734     0.0000
 75 C      6.1351     6.0000    -0.1351     3.9007     3.9007    -0.0000
 76 C      6.1792     6.0000    -0.1792     3.8974     3.8974    -0.0000
 77 C      6.1834     6.0000    -0.1834     3.8773     3.8773    -0.0000
 78 C      6.1594     6.0000    -0.1594     3.8885     3.8885    -0.0000
 79 C      6.1751     6.0000    -0.1751     3.8988     3.8988     0.0000
 80 H      0.9138     1.0000     0.0862     0.9733     0.9733     0.0000
 81 H      0.9150     1.0000     0.0850     0.9778     0.9778     0.0000
 82 H      0.9204     1.0000     0.0796     0.9843     0.9843    -0.0000
 83 H      0.9127     1.0000     0.0873     0.9784     0.9784    -0.0000
 84 H      0.9261     1.0000     0.0739     0.9762     0.9762    -0.0000
 85 H      0.9055     1.0000     0.0945     0.9748     0.9748    -0.0000
 86 H      0.9150     1.0000     0.0850     0.9768     0.9768    -0.0000
 87 H      0.9188     1.0000     0.0812     0.9744     0.9744    -0.0000
 88 H      0.9117     1.0000     0.0883     0.9725     0.9725    -0.0000
 89 H      0.9298     1.0000     0.0702     0.9744     0.9744     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9604 B(  0-C ,  4-C ) :   0.9915 B(  0-C ,  5-H ) :   0.9993 
B(  0-C ,  6-H ) :   1.0000 B(  1-C ,  2-C ) :   0.9912 B(  1-C ,  7-H ) :   0.9907 
B(  1-C ,  8-H ) :   0.9947 B(  2-C ,  3-C ) :   0.9635 B(  2-C ,  9-H ) :   0.9940 
B(  2-C , 10-H ) :   1.0061 B(  3-C ,  4-C ) :   0.9754 B(  3-C , 11-H ) :   0.9787 
B(  3-C , 12-H ) :   1.0039 B(  4-C , 13-H ) :   0.9882 B(  4-C , 14-H ) :   0.9935 
B( 15-C , 16-C ) :   0.9497 B( 15-C , 19-C ) :   0.9584 B( 15-C , 20-H ) :   0.9903 
B( 15-C , 21-H ) :   0.9978 B( 16-C , 17-C ) :   0.9688 B( 16-C , 22-H ) :   1.0026 
B( 16-C , 23-H ) :   0.9896 B( 17-C , 18-C ) :   0.9748 B( 17-C , 24-H ) :   0.9796 
B( 17-C , 25-H ) :   0.9958 B( 18-C , 19-C ) :   0.9582 B( 18-C , 26-H ) :   0.9898 
B( 18-C , 27-H ) :   1.0049 B( 19-C , 28-H ) :   0.9939 B( 19-C , 29-H ) :   1.0004 
B( 30-C , 31-C ) :   0.9779 B( 30-C , 34-C ) :   0.9865 B( 30-C , 35-H ) :   0.9862 
B( 30-C , 36-H ) :   0.9954 B( 31-C , 32-C ) :   0.9805 B( 31-C , 37-H ) :   0.9860 
B( 31-C , 38-H ) :   0.9921 B( 32-C , 33-C ) :   0.9543 B( 32-C , 39-H ) :   0.9914 
B( 32-C , 40-H ) :   0.9885 B( 33-C , 34-C ) :   0.9777 B( 33-C , 41-H ) :   0.9908 
B( 33-C , 42-H ) :   0.9970 B( 34-C , 43-H ) :   0.9865 B( 34-C , 44-H ) :   0.9834 
B( 45-C , 46-C ) :   0.9649 B( 45-C , 49-C ) :   0.9755 B( 45-C , 50-H ) :   0.9893 
B( 45-C , 51-H ) :   0.9950 B( 46-C , 47-C ) :   0.9767 B( 46-C , 52-H ) :   0.9990 
B( 46-C , 53-H ) :   0.9890 B( 47-C , 48-C ) :   0.9665 B( 47-C , 54-H ) :   0.9970 
B( 47-C , 55-H ) :   0.9854 B( 48-C , 49-C ) :   0.9627 B( 48-C , 56-H ) :   0.9935 
B( 48-C , 57-H ) :   0.9880 B( 49-C , 58-H ) :   0.9956 B( 49-C , 59-H ) :   0.9922 
B( 60-C , 61-C ) :   0.9682 B( 60-C , 64-C ) :   0.9617 B( 60-C , 65-H ) :   0.9859 
B( 60-C , 66-H ) :   0.9887 B( 61-C , 62-C ) :   0.9731 B( 61-C , 67-H ) :   0.9791 
B( 61-C , 68-H ) :   1.0006 B( 62-C , 63-C ) :   0.9746 B( 62-C , 69-H ) :   0.9780 
B( 62-C , 70-H ) :   0.9981 B( 63-C , 64-C ) :   0.9554 B( 63-C , 71-H ) :   0.9876 
B( 63-C , 72-H ) :   0.9937 B( 64-C , 73-H ) :   0.9967 B( 64-C , 74-H ) :   0.9881 
B( 75-C , 76-C ) :   0.9723 B( 75-C , 79-C ) :   0.9785 B( 75-C , 80-H ) :   0.9903 
B( 75-C , 81-H ) :   0.9879 B( 76-C , 77-C ) :   0.9636 B( 76-C , 82-H ) :   0.9918 
B( 76-C , 83-H ) :   0.9905 B( 77-C , 78-C ) :   0.9662 B( 77-C , 84-H ) :   0.9992 
B( 77-C , 85-H ) :   0.9876 B( 78-C , 79-C ) :   0.9720 B( 78-C , 86-H ) :   0.9935 
B( 78-C , 87-H ) :   0.9873 B( 79-C , 88-H ) :   0.9895 B( 79-C , 89-H ) :   0.9962 


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

Total SCF time: 0 days 0 hours 3 min 49 sec 

Total time                  ....     229.811 sec
Sum of individual times     ....     225.924 sec  ( 98.3%)

Fock matrix formation       ....     212.330 sec  ( 92.4%)
  Split-RI-J                ....      18.978 sec  (  8.9% of F)
  Chain of spheres X        ....     192.399 sec  ( 90.6% of F)
Diagonalization             ....       2.109 sec  (  0.9%)
Density matrix formation    ....       0.337 sec  (  0.1%)
Population analysis         ....       0.532 sec  (  0.2%)
Initial guess               ....       1.872 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.692 sec  (  0.7%)
SOSCF solution              ....       1.988 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 282.1 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.126 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.871 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 (    1.652 sec)
  Aux angular momentum 1               ... done (    2.569 sec)
  Aux angular momentum 2               ... done (    2.690 sec)
  Aux angular momentum 3               ... done (    1.765 sec)
  Aux angular momentum 4               ... done (    0.740 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.725 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.793 sec

IA-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.032 sec

  Phase 2 completed in     7.507 sec
RI-Integral transformation completed in    17.241 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 =  1259.546 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.062336947 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                  ...    24156
Total number of batches                      ...      422
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4113.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6428e-01 (   8.5 sec)
     CP-SCF ITERATION   1:   3.5028e-02 (   8.5 sec)
     CP-SCF ITERATION   2:   7.8455e-03 (   8.6 sec)
     CP-SCF ITERATION   3:   1.5323e-03 (   8.6 sec)
     CP-SCF ITERATION   4:   4.6987e-04 (   8.7 sec)
     CP-SCF ITERATION   5:   9.1317e-05 (   8.7 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                  ...   405591
Total number of batches                      ...     6380
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4507
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 :   -0.178540
   1 C :   -0.105009
   2 C :   -0.182291
   3 C :   -0.150151
   4 C :   -0.150145
   5 H :    0.079392
   6 H :    0.049219
   7 H :    0.078419
   8 H :    0.074816
   9 H :    0.087720
  10 H :    0.074662
  11 H :    0.099130
  12 H :    0.053243
  13 H :    0.088849
  14 H :    0.074797
  15 C :   -0.156426
  16 C :   -0.182319
  17 C :   -0.157517
  18 C :   -0.177844
  19 C :   -0.157915
  20 H :    0.078039
  21 H :    0.082564
  22 H :    0.067447
  23 H :    0.092447
  24 H :    0.099482
  25 H :    0.088873
  26 H :    0.086321
  27 H :    0.080081
  28 H :    0.085380
  29 H :    0.082799
  30 C :   -0.163479
  31 C :   -0.177475
  32 C :   -0.191953
  33 C :   -0.099761
  34 C :   -0.169535
  35 H :    0.075344
  36 H :    0.084288
  37 H :    0.088637
  38 H :    0.088668
  39 H :    0.086241
  40 H :    0.097146
  41 H :    0.096468
  42 H :   -0.002974
  43 H :    0.086921
  44 H :    0.091712
  45 C :   -0.215470
  46 C :   -0.126611
  47 C :   -0.174220
  48 C :   -0.187311
  49 C :   -0.136083
  50 H :    0.080978
  51 H :    0.092003
  52 H :    0.073790
  53 H :    0.093827
  54 H :    0.076159
  55 H :    0.082511
  56 H :    0.086700
  57 H :    0.085408
  58 H :    0.084598
  59 H :    0.089346
  60 C :   -0.189411
  61 C :   -0.164516
  62 C :   -0.156279
  63 C :   -0.167011
  64 C :   -0.207426
  65 H :    0.096560
  66 H :    0.084187
  67 H :    0.102278
  68 H :    0.079371
  69 H :    0.096035
  70 H :    0.076131
  71 H :    0.090367
  72 H :    0.086468
  73 H :    0.080208
  74 H :    0.092507
  75 C :   -0.143220
  76 C :   -0.185796
  77 C :   -0.190933
  78 C :   -0.167304
  79 C :   -0.182403
  80 H :    0.090014
  81 H :    0.088864
  82 H :    0.082989
  83 H :    0.091092
  84 H :    0.077638
  85 H :    0.098307
  86 H :    0.088828
  87 H :    0.084935
  88 H :    0.092062
  89 H :    0.074063
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.224302
   1 C :   -0.263825
   2 C :   -0.236581
   3 C :   -0.242186
   4 C :   -0.254295
   5 H :    0.125136
   6 H :    0.113726
   7 H :    0.121451
   8 H :    0.130524
   9 H :    0.123394
  10 H :    0.117641
  11 H :    0.120612
  12 H :    0.122010
  13 H :    0.124386
  14 H :    0.131062
  15 C :   -0.262478
  16 C :   -0.259228
  17 C :   -0.222456
  18 C :   -0.242018
  19 C :   -0.252463
  20 H :    0.127563
  21 H :    0.122826
  22 H :    0.116392
  23 H :    0.126101
  24 H :    0.126056
  25 H :    0.123157
  26 H :    0.118082
  27 H :    0.113145
  28 H :    0.130719
  29 H :    0.127222
  30 C :   -0.242184
  31 C :   -0.263443
  32 C :   -0.247606
  33 C :   -0.248326
  34 C :   -0.259577
  35 H :    0.125540
  36 H :    0.117713
  37 H :    0.133006
  38 H :    0.131874
  39 H :    0.127032
  40 H :    0.116709
  41 H :    0.128051
  42 H :    0.121551
  43 H :    0.129930
  44 H :    0.131781
  45 C :   -0.251698
  46 C :   -0.230263
  47 C :   -0.254019
  48 C :   -0.264709
  49 C :   -0.233772
  50 H :    0.126058
  51 H :    0.115855
  52 H :    0.124164
  53 H :    0.115587
  54 H :    0.123876
  55 H :    0.122722
  56 H :    0.117303
  57 H :    0.132608
  58 H :    0.121987
  59 H :    0.129654
  60 C :   -0.239581
  61 C :   -0.244399
  62 C :   -0.260522
  63 C :   -0.249640
  64 C :   -0.236736
  65 H :    0.120029
  66 H :    0.117063
  67 H :    0.125397
  68 H :    0.128811
  69 H :    0.124929
  70 H :    0.128117
  71 H :    0.131368
  72 H :    0.122278
  73 H :    0.115792
  74 H :    0.118193
  75 C :   -0.242468
  76 C :   -0.228260
  77 C :   -0.237695
  78 C :   -0.242121
  79 C :   -0.263645
  80 H :    0.128390
  81 H :    0.124371
  82 H :    0.125696
  83 H :    0.111243
  84 H :    0.123361
  85 H :    0.109811
  86 H :    0.125586
  87 H :    0.120870
  88 H :    0.117075
  89 H :    0.127904

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772497  s :     2.772497
      pz      :     0.980573  p :     2.987000
      px      :     1.018118
      py      :     0.988309
      dz2     :     0.112089  d :     0.419803
      dxz     :     0.062550
      dyz     :     0.094849
      dx2y2   :     0.035079
      dxy     :     0.115236
      f0      :     0.007253  f :     0.045003
      f+1     :     0.006979
      f-1     :     0.008945
      f+2     :     0.007248
      f-2     :     0.005550
      f+3     :     0.003150
      f-3     :     0.005877
  1 C s       :     2.741990  s :     2.741990
      pz      :     0.991823  p :     3.003251
      px      :     0.998501
      py      :     1.012927
      dz2     :     0.060341  d :     0.464272
      dxz     :     0.121603
      dyz     :     0.112240
      dx2y2   :     0.090771
      dxy     :     0.079317
      f0      :     0.007354  f :     0.054312
      f+1     :     0.003106
      f-1     :     0.013634
      f+2     :     0.008223
      f-2     :     0.007600
      f+3     :     0.006680
      f-3     :     0.007715
  2 C s       :     2.760277  s :     2.760277
      pz      :     0.969664  p :     2.993223
      px      :     1.019564
      py      :     1.003996
      dz2     :     0.112002  d :     0.434861
      dxz     :     0.061517
      dyz     :     0.096911
      dx2y2   :     0.101268
      dxy     :     0.063164
      f0      :     0.005949  f :     0.048221
      f+1     :     0.007388
      f-1     :     0.010062
      f+2     :     0.006335
      f-2     :     0.007576
      f+3     :     0.006816
      f-3     :     0.004096
  3 C s       :     2.765213  s :     2.765213
      pz      :     0.963774  p :     2.999978
      px      :     1.015240
      py      :     1.020964
      dz2     :     0.076585  d :     0.429054
      dxz     :     0.084223
      dyz     :     0.101659
      dx2y2   :     0.086709
      dxy     :     0.079878
      f0      :     0.009611  f :     0.047941
      f+1     :     0.004147
      f-1     :     0.006420
      f+2     :     0.008831
      f-2     :     0.005086
      f+3     :     0.006418
      f-3     :     0.007427
  4 C s       :     2.767510  s :     2.767510
      pz      :     0.975691  p :     2.996766
      px      :     1.002507
      py      :     1.018568
      dz2     :     0.081820  d :     0.439826
      dxz     :     0.065893
      dyz     :     0.114630
      dx2y2   :     0.100496
      dxy     :     0.076987
      f0      :     0.009188  f :     0.050193
      f+1     :     0.005719
      f-1     :     0.007149
      f+2     :     0.004394
      f-2     :     0.009034
      f+3     :     0.007551
      f-3     :     0.007158
  5 H s       :     0.811965  s :     0.811965
      pz      :     0.013792  p :     0.062899
      px      :     0.027730
      py      :     0.021377
  6 H s       :     0.816213  s :     0.816213
      pz      :     0.015530  p :     0.070061
      px      :     0.029174
      py      :     0.025357
  7 H s       :     0.808901  s :     0.808901
      pz      :     0.022624  p :     0.069648
      px      :     0.030534
      py      :     0.016490
  8 H s       :     0.806638  s :     0.806638
      pz      :     0.020321  p :     0.062838
      px      :     0.026861
      py      :     0.015656
  9 H s       :     0.814042  s :     0.814042
      pz      :     0.015664  p :     0.062564
      px      :     0.017413
      py      :     0.029487
 10 H s       :     0.811085  s :     0.811085
      pz      :     0.016187  p :     0.071274
      px      :     0.037580
      py      :     0.017507
 11 H s       :     0.815413  s :     0.815413
      pz      :     0.017399  p :     0.063975
      px      :     0.021002
      py      :     0.025575
 12 H s       :     0.809337  s :     0.809337
      pz      :     0.020655  p :     0.068653
      px      :     0.032596
      py      :     0.015403
 13 H s       :     0.812068  s :     0.812068
      pz      :     0.014515  p :     0.063546
      px      :     0.035978
      py      :     0.013053
 14 H s       :     0.809235  s :     0.809235
      pz      :     0.022307  p :     0.059703
      px      :     0.019587
      py      :     0.017810
 15 C s       :     2.759466  s :     2.759466
      pz      :     0.996071  p :     2.992442
      px      :     0.993946
      py      :     1.002425
      dz2     :     0.084836  d :     0.457826
      dxz     :     0.085292
      dyz     :     0.103924
      dx2y2   :     0.089511
      dxy     :     0.094264
      f0      :     0.008315  f :     0.052745
      f+1     :     0.005577
      f-1     :     0.008893
      f+2     :     0.005057
      f-2     :     0.009953
      f+3     :     0.004643
      f-3     :     0.010307
 16 C s       :     2.761293  s :     2.761293
      pz      :     0.989592  p :     3.007418
      px      :     1.007349
      py      :     1.010477
      dz2     :     0.100675  d :     0.440946
      dxz     :     0.105191
      dyz     :     0.085517
      dx2y2   :     0.062453
      dxy     :     0.087110
      f0      :     0.007788  f :     0.049572
      f+1     :     0.006471
      f-1     :     0.011106
      f+2     :     0.007146
      f-2     :     0.004616
      f+3     :     0.006577
      f-3     :     0.005869
 17 C s       :     2.784312  s :     2.784312
      pz      :     0.997012  p :     2.997801
      px      :     1.012953
      py      :     0.987836
      dz2     :     0.091740  d :     0.395975
      dxz     :     0.059737
      dyz     :     0.103176
      dx2y2   :     0.088916
      dxy     :     0.052406
      f0      :     0.007741  f :     0.044368
      f+1     :     0.008615
      f-1     :     0.007184
      f+2     :     0.004131
      f-2     :     0.005928
      f+3     :     0.004978
      f-3     :     0.005791
 18 C s       :     2.758381  s :     2.758381
      pz      :     0.994410  p :     3.001841
      px      :     1.013469
      py      :     0.993961
      dz2     :     0.074812  d :     0.433922
      dxz     :     0.109787
      dyz     :     0.096864
      dx2y2   :     0.066703
      dxy     :     0.085757
      f0      :     0.009186  f :     0.047874
      f+1     :     0.005401
      f-1     :     0.006956
      f+2     :     0.007802
      f-2     :     0.006764
      f+3     :     0.004416
      f-3     :     0.007350
 19 C s       :     2.752459  s :     2.752459
      pz      :     1.006225  p :     3.003821
      px      :     0.998174
      py      :     0.999422
      dz2     :     0.120149  d :     0.443703
      dxz     :     0.070982
      dyz     :     0.098440
      dx2y2   :     0.078136
      dxy     :     0.075997
      f0      :     0.008064  f :     0.052480
      f+1     :     0.009181
      f-1     :     0.009141
      f+2     :     0.008184
      f-2     :     0.008794
      f+3     :     0.006597
      f-3     :     0.002520
 20 H s       :     0.809239  s :     0.809239
      pz      :     0.025511  p :     0.063197
      px      :     0.019816
      py      :     0.017871
 21 H s       :     0.813226  s :     0.813226
      pz      :     0.015871  p :     0.063948
      px      :     0.031509
      py      :     0.016568
 22 H s       :     0.810718  s :     0.810718
      pz      :     0.016796  p :     0.072889
      px      :     0.026194
      py      :     0.029900
 23 H s       :     0.813834  s :     0.813834
      pz      :     0.022283  p :     0.060065
      px      :     0.024207
      py      :     0.013575
 24 H s       :     0.815124  s :     0.815124
      pz      :     0.019137  p :     0.058820
      px      :     0.013410
      py      :     0.026273
 25 H s       :     0.810176  s :     0.810176
      pz      :     0.014368  p :     0.066667
      px      :     0.035973
      py      :     0.016326
 26 H s       :     0.814684  s :     0.814684
      pz      :     0.025308  p :     0.067235
      px      :     0.026877
      py      :     0.015050
 27 H s       :     0.813411  s :     0.813411
      pz      :     0.021934  p :     0.073443
      px      :     0.026424
      py      :     0.025085
 28 H s       :     0.802094  s :     0.802094
      pz      :     0.015721  p :     0.067186
      px      :     0.036514
      py      :     0.014951
 29 H s       :     0.806968  s :     0.806968
      pz      :     0.015163  p :     0.065811
      px      :     0.021561
      py      :     0.029087
 30 C s       :     2.769601  s :     2.769601
      pz      :     0.998992  p :     2.985678
      px      :     0.994434
      py      :     0.992251
      dz2     :     0.087356  d :     0.439178
      dxz     :     0.063567
      dyz     :     0.074382
      dx2y2   :     0.118527
      dxy     :     0.095345
      f0      :     0.006214  f :     0.047728
      f+1     :     0.004422
      f-1     :     0.003845
      f+2     :     0.007277
      f-2     :     0.006102
      f+3     :     0.009997
      f-3     :     0.009872
 31 C s       :     2.758087  s :     2.758087
      pz      :     0.987054  p :     2.992878
      px      :     0.985518
      py      :     1.020305
      dz2     :     0.072368  d :     0.459273
      dxz     :     0.083616
      dyz     :     0.083881
      dx2y2   :     0.103290
      dxy     :     0.116117
      f0      :     0.006504  f :     0.053206
      f+1     :     0.005025
      f-1     :     0.005008
      f+2     :     0.007648
      f-2     :     0.005857
      f+3     :     0.014065
      f-3     :     0.009099
 32 C s       :     2.755177  s :     2.755177
      pz      :     1.014298  p :     3.000141
      px      :     0.969028
      py      :     1.016815
      dz2     :     0.052518  d :     0.442225
      dxz     :     0.077541
      dyz     :     0.100193
      dx2y2   :     0.098587
      dxy     :     0.113387
      f0      :     0.004676  f :     0.050063
      f+1     :     0.004641
      f-1     :     0.006274
      f+2     :     0.006626
      f-2     :     0.006372
      f+3     :     0.013099
      f-3     :     0.008376
 33 C s       :     2.770749  s :     2.770749
      pz      :     1.022989  p :     2.996494
      px      :     0.981124
      py      :     0.992381
      dz2     :     0.056961  d :     0.434291
      dxz     :     0.066503
      dyz     :     0.095766
      dx2y2   :     0.113023
      dxy     :     0.102039
      f0      :     0.005000  f :     0.046791
      f+1     :     0.004921
      f-1     :     0.004749
      f+2     :     0.005227
      f-2     :     0.006803
      f+3     :     0.007997
      f-3     :     0.012094
 34 C s       :     2.768524  s :     2.768524
      pz      :     0.993442  p :     2.991738
      px      :     0.986457
      py      :     1.011839
      dz2     :     0.088311  d :     0.448973
      dxz     :     0.072966
      dyz     :     0.072934
      dx2y2   :     0.113075
      dxy     :     0.101687
      f0      :     0.006437  f :     0.050343
      f+1     :     0.003405
      f-1     :     0.005255
      f+2     :     0.006610
      f-2     :     0.007394
      f+3     :     0.008904
      f-3     :     0.012338
 35 H s       :     0.816453  s :     0.816453
      pz      :     0.032764  p :     0.058008
      px      :     0.012016
      py      :     0.013228
 36 H s       :     0.814734  s :     0.814734
      pz      :     0.022077  p :     0.067552
      px      :     0.015353
      py      :     0.030122
 37 H s       :     0.809866  s :     0.809866
      pz      :     0.031216  p :     0.057128
      px      :     0.013636
      py      :     0.012276
 38 H s       :     0.805779  s :     0.805779
      pz      :     0.024762  p :     0.062346
      px      :     0.021231
      py      :     0.016354
 39 H s       :     0.808280  s :     0.808280
      pz      :     0.027081  p :     0.064688
      px      :     0.018417
      py      :     0.019190
 40 H s       :     0.814258  s :     0.814258
      pz      :     0.032425  p :     0.069033
      px      :     0.018964
      py      :     0.017643
 41 H s       :     0.814515  s :     0.814515
      pz      :     0.020328  p :     0.057434
      px      :     0.013239
      py      :     0.023867
 42 H s       :     0.808289  s :     0.808289
      pz      :     0.034007  p :     0.070160
      px      :     0.016781
      py      :     0.019372
 43 H s       :     0.811159  s :     0.811159
      pz      :     0.033499  p :     0.058910
      px      :     0.012859
      py      :     0.012552
 44 H s       :     0.810072  s :     0.810072
      pz      :     0.019058  p :     0.058147
      px      :     0.027031
      py      :     0.012059
 45 C s       :     2.773856  s :     2.773856
      pz      :     1.006879  p :     3.002698
      px      :     0.993787
      py      :     1.002032
      dz2     :     0.073969  d :     0.427693
      dxz     :     0.107979
      dyz     :     0.065911
      dx2y2   :     0.114753
      dxy     :     0.065080
      f0      :     0.006618  f :     0.047451
      f+1     :     0.007309
      f-1     :     0.005419
      f+2     :     0.007478
      f-2     :     0.005816
      f+3     :     0.005918
      f-3     :     0.008894
 46 C s       :     2.773358  s :     2.773358
      pz      :     1.012811  p :     2.999776
      px      :     0.993813
      py      :     0.993153
      dz2     :     0.088092  d :     0.411786
      dxz     :     0.045627
      dyz     :     0.101889
      dx2y2   :     0.088901
      dxy     :     0.087277
      f0      :     0.004571  f :     0.045342
      f+1     :     0.005468
      f-1     :     0.008226
      f+2     :     0.006117
      f-2     :     0.007612
      f+3     :     0.005242
      f-3     :     0.008105
 47 C s       :     2.771550  s :     2.771550
      pz      :     1.000432  p :     2.996089
      px      :     1.006968
      py      :     0.988689
      dz2     :     0.088512  d :     0.437491
      dxz     :     0.074286
      dyz     :     0.068590
      dx2y2   :     0.094647
      dxy     :     0.111456
      f0      :     0.005656  f :     0.048889
      f+1     :     0.007574
      f-1     :     0.002982
      f+2     :     0.006365
      f-2     :     0.009011
      f+3     :     0.009749
      f-3     :     0.007552
 48 C s       :     2.759983  s :     2.759983
      pz      :     1.004558  p :     3.009952
      px      :     1.017131
      py      :     0.988264
      dz2     :     0.064053  d :     0.443788
      dxz     :     0.108207
      dyz     :     0.097791
      dx2y2   :     0.076223
      dxy     :     0.097514
      f0      :     0.006163  f :     0.050986
      f+1     :     0.008327
      f-1     :     0.006287
      f+2     :     0.006455
      f-2     :     0.007704
      f+3     :     0.009277
      f-3     :     0.006772
 49 C s       :     2.780470  s :     2.780470
      pz      :     0.999830  p :     2.993882
      px      :     1.000475
      py      :     0.993577
      dz2     :     0.092039  d :     0.414303
      dxz     :     0.063978
      dyz     :     0.072286
      dx2y2   :     0.072630
      dxy     :     0.113370
      f0      :     0.003815  f :     0.045116
      f+1     :     0.005222
      f-1     :     0.007459
      f+2     :     0.008809
      f-2     :     0.005862
      f+3     :     0.008825
      f-3     :     0.005124
 50 H s       :     0.815992  s :     0.815992
      pz      :     0.023643  p :     0.057950
      px      :     0.022311
      py      :     0.011996
 51 H s       :     0.816156  s :     0.816156
      pz      :     0.018030  p :     0.067989
      px      :     0.014626
      py      :     0.035333
 52 H s       :     0.808116  s :     0.808116
      pz      :     0.030811  p :     0.067720
      px      :     0.014929
      py      :     0.021980
 53 H s       :     0.816214  s :     0.816214
      pz      :     0.015553  p :     0.068200
      px      :     0.035001
      py      :     0.017646
 54 H s       :     0.812942  s :     0.812942
      pz      :     0.034124  p :     0.063183
      px      :     0.015499
      py      :     0.013560
 55 H s       :     0.815314  s :     0.815314
      pz      :     0.017592  p :     0.061965
      px      :     0.015196
      py      :     0.029178
 56 H s       :     0.810828  s :     0.810828
      pz      :     0.028410  p :     0.071869
      px      :     0.024396
      py      :     0.019063
 57 H s       :     0.806671  s :     0.806671
      pz      :     0.018291  p :     0.060721
      px      :     0.015790
      py      :     0.026640
 58 H s       :     0.812955  s :     0.812955
      pz      :     0.013856  p :     0.065058
      px      :     0.022196
      py      :     0.029005
 59 H s       :     0.810241  s :     0.810241
      pz      :     0.031216  p :     0.060106
      px      :     0.011974
      py      :     0.016916
 60 C s       :     2.806256  s :     2.806256
      pz      :     0.994127  p :     3.007833
      px      :     1.017678
      py      :     0.996028
      dz2     :     0.071359  d :     0.386111
      dxz     :     0.082881
      dyz     :     0.090135
      dx2y2   :     0.057930
      dxy     :     0.083805
      f0      :     0.005248  f :     0.039382
      f+1     :     0.005264
      f-1     :     0.007625
      f+2     :     0.005472
      f-2     :     0.005384
      f+3     :     0.003754
      f-3     :     0.006634
 61 C s       :     2.793032  s :     2.793032
      pz      :     0.994361  p :     2.999129
      px      :     1.010023
      py      :     0.994745
      dz2     :     0.111961  d :     0.408617
      dxz     :     0.082351
      dyz     :     0.079396
      dx2y2   :     0.097870
      dxy     :     0.037041
      f0      :     0.006537  f :     0.043621
      f+1     :     0.007717
      f-1     :     0.008943
      f+2     :     0.005269
      f-2     :     0.007775
      f+3     :     0.002584
      f-3     :     0.004796
 62 C s       :     2.774730  s :     2.774730
      pz      :     0.990406  p :     3.004882
      px      :     1.008160
      py      :     1.006316
      dz2     :     0.072802  d :     0.433082
      dxz     :     0.096018
      dyz     :     0.107325
      dx2y2   :     0.080661
      dxy     :     0.076276
      f0      :     0.010132  f :     0.047828
      f+1     :     0.005337
      f-1     :     0.006642
      f+2     :     0.006430
      f-2     :     0.006340
      f+3     :     0.005253
      f-3     :     0.007694
 63 C s       :     2.788058  s :     2.788058
      pz      :     0.986413  p :     2.998267
      px      :     1.000315
      py      :     1.011539
      dz2     :     0.083983  d :     0.417854
      dxz     :     0.090335
      dyz     :     0.081374
      dx2y2   :     0.071728
      dxy     :     0.090434
      f0      :     0.009043  f :     0.045461
      f+1     :     0.004758
      f-1     :     0.007555
      f+2     :     0.006505
      f-2     :     0.004922
      f+3     :     0.005562
      f-3     :     0.007116
 64 C s       :     2.810402  s :     2.810402
      pz      :     0.989488  p :     3.005745
      px      :     1.024689
      py      :     0.991568
      dz2     :     0.095731  d :     0.381646
      dxz     :     0.058313
      dyz     :     0.093419
      dx2y2   :     0.087422
      dxy     :     0.046761
      f0      :     0.006669  f :     0.038943
      f+1     :     0.007700
      f-1     :     0.006726
      f+2     :     0.003907
      f-2     :     0.005972
      f+3     :     0.005277
      f-3     :     0.002692
 65 H s       :     0.817653  s :     0.817653
      pz      :     0.028501  p :     0.062317
      px      :     0.018218
      py      :     0.015598
 66 H s       :     0.819575  s :     0.819575
      pz      :     0.015493  p :     0.063362
      px      :     0.027088
      py      :     0.020781
 67 H s       :     0.815610  s :     0.815610
      pz      :     0.011440  p :     0.058994
      px      :     0.011852
      py      :     0.035701
 68 H s       :     0.807810  s :     0.807810
      pz      :     0.014522  p :     0.063379
      px      :     0.033169
      py      :     0.015688
 69 H s       :     0.815155  s :     0.815155
      pz      :     0.019383  p :     0.059915
      px      :     0.018357
      py      :     0.022176
 70 H s       :     0.806471  s :     0.806471
      pz      :     0.018013  p :     0.065412
      px      :     0.031836
      py      :     0.015562
 71 H s       :     0.811896  s :     0.811896
      pz      :     0.016965  p :     0.056736
      px      :     0.029013
      py      :     0.010758
 72 H s       :     0.812220  s :     0.812220
      pz      :     0.015719  p :     0.065502
      px      :     0.024250
      py      :     0.025533
 73 H s       :     0.818557  s :     0.818557
      pz      :     0.014028  p :     0.065651
      px      :     0.037836
      py      :     0.013786
 74 H s       :     0.822414  s :     0.822414
      pz      :     0.015237  p :     0.059393
      px      :     0.014703
      py      :     0.029453
 75 C s       :     2.779993  s :     2.779993
      pz      :     0.986507  p :     2.997262
      px      :     1.006516
      py      :     1.004239
      dz2     :     0.087601  d :     0.419743
      dxz     :     0.092400
      dyz     :     0.086425
      dx2y2   :     0.063772
      dxy     :     0.089544
      f0      :     0.008624  f :     0.045471
      f+1     :     0.005073
      f-1     :     0.007998
      f+2     :     0.007220
      f-2     :     0.004395
      f+3     :     0.005169
      f-3     :     0.006992
 76 C s       :     2.788438  s :     2.788438
      pz      :     0.992742  p :     3.009911
      px      :     1.017522
      py      :     0.999647
      dz2     :     0.094794  d :     0.388651
      dxz     :     0.058765
      dyz     :     0.095189
      dx2y2   :     0.092790
      dxy     :     0.047113
      f0      :     0.006707  f :     0.041260
      f+1     :     0.007572
      f-1     :     0.007180
      f+2     :     0.004625
      f-2     :     0.006619
      f+3     :     0.005839
      f-3     :     0.002717
 77 C s       :     2.782579  s :     2.782579
      pz      :     0.991974  p :     3.009896
      px      :     1.028534
      py      :     0.989388
      dz2     :     0.083706  d :     0.403294
      dxz     :     0.077663
      dyz     :     0.093283
      dx2y2   :     0.060895
      dxy     :     0.087746
      f0      :     0.005718  f :     0.041926
      f+1     :     0.005353
      f-1     :     0.008330
      f+2     :     0.005472
      f-2     :     0.005573
      f+3     :     0.004018
      f-3     :     0.007462
 78 C s       :     2.788883  s :     2.788883
      pz      :     0.999009  p :     2.993438
      px      :     1.005214
      py      :     0.989215
      dz2     :     0.103007  d :     0.414451
      dxz     :     0.077530
      dyz     :     0.084630
      dx2y2   :     0.108686
      dxy     :     0.040598
      f0      :     0.006630  f :     0.045349
      f+1     :     0.008637
      f-1     :     0.008117
      f+2     :     0.006381
      f-2     :     0.007887
      f+3     :     0.005431
      f-3     :     0.002266
 79 C s       :     2.766512  s :     2.766512
      pz      :     0.986471  p :     3.001366
      px      :     1.011989
      py      :     1.002906
      dz2     :     0.081121  d :     0.447763
      dxz     :     0.099478
      dyz     :     0.103220
      dx2y2   :     0.072428
      dxy     :     0.091517
      f0      :     0.010182  f :     0.048003
      f+1     :     0.004338
      f-1     :     0.007231
      f+2     :     0.008747
      f-2     :     0.005537
      f+3     :     0.006036
      f-3     :     0.005932
 80 H s       :     0.811902  s :     0.811902
      pz      :     0.013715  p :     0.059708
      px      :     0.027855
      py      :     0.018139
 81 H s       :     0.812070  s :     0.812070
      pz      :     0.023501  p :     0.063559
      px      :     0.025801
      py      :     0.014257
 82 H s       :     0.812293  s :     0.812293
      pz      :     0.012608  p :     0.062010
      px      :     0.036830
      py      :     0.012573
 83 H s       :     0.819392  s :     0.819392
      pz      :     0.018161  p :     0.069365
      px      :     0.018435
      py      :     0.032769
 84 H s       :     0.810277  s :     0.810277
      pz      :     0.017379  p :     0.066362
      px      :     0.026319
      py      :     0.022664
 85 H s       :     0.819478  s :     0.819478
      pz      :     0.032735  p :     0.070711
      px      :     0.021820
      py      :     0.016155
 86 H s       :     0.814981  s :     0.814981
      pz      :     0.012948  p :     0.059432
      px      :     0.014653
      py      :     0.031831
 87 H s       :     0.818381  s :     0.818381
      pz      :     0.012807  p :     0.060749
      px      :     0.035941
      py      :     0.012001
 88 H s       :     0.813145  s :     0.813145
      pz      :     0.019586  p :     0.069779
      px      :     0.025370
      py      :     0.024823
 89 H s       :     0.812030  s :     0.812030
      pz      :     0.020753  p :     0.060066
      px      :     0.026685
      py      :     0.012629


                      *****************************
                      * 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      6.1785     6.0000    -0.1785     4.0441     3.7186     0.3255
  1 C      6.1050     6.0000    -0.1050     3.9907     3.6846     0.3061
  2 C      6.1823     6.0000    -0.1823     4.0588     3.7377     0.3211
  3 C      6.1502     6.0000    -0.1502     3.9948     3.6737     0.3211
  4 C      6.1501     6.0000    -0.1501     4.0229     3.7021     0.3208
  5 H      0.9206     1.0000     0.0794     0.9838     0.9301     0.0537
  6 H      0.9508     1.0000     0.0492     1.0015     0.9469     0.0546
  7 H      0.9216     1.0000     0.0784     0.9881     0.9383     0.0498
  8 H      0.9252     1.0000     0.0748     0.9934     0.9412     0.0523
  9 H      0.9123     1.0000     0.0877     0.9863     0.9334     0.0529
 10 H      0.9253     1.0000     0.0747     0.9885     0.9374     0.0511
 11 H      0.9009     1.0000     0.0991     0.9832     0.9321     0.0511
 12 H      0.9468     1.0000     0.0532     1.0060     0.9527     0.0533
 13 H      0.9112     1.0000     0.0888     0.9873     0.9359     0.0515
 14 H      0.9252     1.0000     0.0748     0.9845     0.9298     0.0547
 15 C      6.1564     6.0000    -0.1564     3.9589     3.6394     0.3195
 16 C      6.1823     6.0000    -0.1823     3.9742     3.6556     0.3186
 17 C      6.1575     6.0000    -0.1575     4.0172     3.6942     0.3229
 18 C      6.1778     6.0000    -0.1778     3.9970     3.6799     0.3171
 19 C      6.1579     6.0000    -0.1579     3.9899     3.6786     0.3112
 20 H      0.9220     1.0000     0.0780     0.9845     0.9319     0.0526
 21 H      0.9174     1.0000     0.0826     0.9788     0.9269     0.0519
 22 H      0.9326     1.0000     0.0674     0.9914     0.9390     0.0524
 23 H      0.9076     1.0000     0.0924     0.9822     0.9295     0.0528
 24 H      0.9005     1.0000     0.0995     0.9837     0.9312     0.0526
 25 H      0.9111     1.0000     0.0889     0.9900     0.9397     0.0504
 26 H      0.9137     1.0000     0.0863     0.9856     0.9340     0.0516
 27 H      0.9199     1.0000     0.0801     0.9890     0.9398     0.0492
 28 H      0.9146     1.0000     0.0854     0.9891     0.9380     0.0511
 29 H      0.9172     1.0000     0.0828     0.9864     0.9359     0.0505
 30 C      6.1635     6.0000    -0.1635     4.0235     3.7031     0.3204
 31 C      6.1775     6.0000    -0.1775     4.0226     3.7035     0.3191
 32 C      6.1920     6.0000    -0.1920     4.0148     3.6961     0.3187
 33 C      6.0998     6.0000    -0.0998     3.9600     3.6375     0.3225
 34 C      6.1695     6.0000    -0.1695     4.0294     3.7102     0.3192
 35 H      0.9247     1.0000     0.0753     0.9820     0.9270     0.0551
 36 H      0.9157     1.0000     0.0843     0.9921     0.9419     0.0503
 37 H      0.9114     1.0000     0.0886     0.9821     0.9291     0.0530
 38 H      0.9113     1.0000     0.0887     0.9867     0.9342     0.0525
 39 H      0.9138     1.0000     0.0862     0.9846     0.9329     0.0518
 40 H      0.9029     1.0000     0.0971     0.9780     0.9276     0.0504
 41 H      0.9035     1.0000     0.0965     0.9815     0.9265     0.0551
 42 H      1.0030     1.0000    -0.0030     1.0176     0.9562     0.0613
 43 H      0.9131     1.0000     0.0869     0.9839     0.9310     0.0528
 44 H      0.9083     1.0000     0.0917     0.9833     0.9299     0.0534
 45 C      6.2155     6.0000    -0.2155     4.0184     3.6960     0.3223
 46 C      6.1266     6.0000    -0.1266     3.9885     3.6725     0.3161
 47 C      6.1742     6.0000    -0.1742     4.0095     3.6864     0.3231
 48 C      6.1873     6.0000    -0.1873     3.9757     3.6574     0.3183
 49 C      6.1361     6.0000    -0.1361     3.9987     3.6787     0.3200
 50 H      0.9190     1.0000     0.0810     0.9864     0.9317     0.0546
 51 H      0.9080     1.0000     0.0920     0.9831     0.9332     0.0499
 52 H      0.9262     1.0000     0.0738     0.9920     0.9404     0.0517
 53 H      0.9062     1.0000     0.0938     0.9872     0.9379     0.0493
 54 H      0.9238     1.0000     0.0762     0.9889     0.9355     0.0533
 55 H      0.9175     1.0000     0.0825     0.9856     0.9332     0.0523
 56 H      0.9133     1.0000     0.0867     0.9867     0.9380     0.0487
 57 H      0.9146     1.0000     0.0854     0.9861     0.9333     0.0528
 58 H      0.9154     1.0000     0.0846     0.9909     0.9392     0.0517
 59 H      0.9107     1.0000     0.0893     0.9863     0.9332     0.0531
 60 C      6.1894     6.0000    -0.1894     3.9876     3.6555     0.3321
 61 C      6.1645     6.0000    -0.1645     4.0063     3.6818     0.3245
 62 C      6.1563     6.0000    -0.1563     4.0083     3.6907     0.3177
 63 C      6.1670     6.0000    -0.1670     3.9868     3.6633     0.3235
 64 C      6.2074     6.0000    -0.2074     3.9848     3.6472     0.3376
 65 H      0.9034     1.0000     0.0966     0.9835     0.9309     0.0527
 66 H      0.9158     1.0000     0.0842     0.9862     0.9323     0.0539
 67 H      0.8977     1.0000     0.1023     0.9847     0.9322     0.0525
 68 H      0.9206     1.0000     0.0794     0.9862     0.9327     0.0535
 69 H      0.9040     1.0000     0.0960     0.9816     0.9294     0.0522
 70 H      0.9239     1.0000     0.0761     0.9870     0.9350     0.0520
 71 H      0.9096     1.0000     0.0904     0.9849     0.9301     0.0549
 72 H      0.9135     1.0000     0.0865     0.9845     0.9329     0.0516
 73 H      0.9198     1.0000     0.0802     0.9925     0.9385     0.0540
 74 H      0.9075     1.0000     0.0925     0.9828     0.9283     0.0544
 75 C      6.1432     6.0000    -0.1432     4.0084     3.6885     0.3199
 76 C      6.1858     6.0000    -0.1858     4.0064     3.6825     0.3239
 77 C      6.1909     6.0000    -0.1909     3.9900     3.6630     0.3270
 78 C      6.1673     6.0000    -0.1673     3.9974     3.6735     0.3240
 79 C      6.1824     6.0000    -0.1824     4.0078     3.6892     0.3186
 80 H      0.9100     1.0000     0.0900     0.9826     0.9297     0.0529
 81 H      0.9111     1.0000     0.0889     0.9870     0.9351     0.0519
 82 H      0.9170     1.0000     0.0830     0.9945     0.9403     0.0542
 83 H      0.9089     1.0000     0.0911     0.9876     0.9375     0.0501
 84 H      0.9224     1.0000     0.0776     0.9862     0.9326     0.0536
 85 H      0.9017     1.0000     0.0983     0.9840     0.9341     0.0499
 86 H      0.9112     1.0000     0.0888     0.9859     0.9331     0.0529
 87 H      0.9151     1.0000     0.0849     0.9839     0.9311     0.0528
 88 H      0.9079     1.0000     0.0921     0.9819     0.9317     0.0502
 89 H      0.9259     1.0000     0.0741     0.9844     0.9295     0.0549

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8987 B(  0-C ,  4-C ) :   0.9250 B(  0-C ,  5-H ) :   0.9557 
B(  0-C ,  6-H ) :   0.9578 B(  1-C ,  2-C ) :   0.9330 B(  1-C ,  7-H ) :   0.9520 
B(  1-C ,  8-H ) :   0.9532 B(  2-C ,  3-C ) :   0.8960 B(  2-C ,  9-H ) :   0.9518 
B(  2-C , 10-H ) :   0.9655 B(  3-C ,  4-C ) :   0.9164 B(  3-C , 11-H ) :   0.9379 
B(  3-C , 12-H ) :   0.9620 B(  4-C , 13-H ) :   0.9474 B(  4-C , 14-H ) :   0.9495 
B( 15-C , 16-C ) :   0.8880 B( 15-C , 19-C ) :   0.8976 B( 15-C , 20-H ) :   0.9485 
B( 15-C , 21-H ) :   0.9560 B( 16-C , 17-C ) :   0.9066 B( 16-C , 22-H ) :   0.9618 
B( 16-C , 23-H ) :   0.9475 B( 17-C , 18-C ) :   0.9096 B( 17-C , 24-H ) :   0.9376 
B( 17-C , 25-H ) :   0.9558 B( 18-C , 19-C ) :   0.8981 B( 18-C , 26-H ) :   0.9494 
B( 18-C , 27-H ) :   0.9660 B( 19-C , 28-H ) :   0.9535 B( 19-C , 29-H ) :   0.9606 
B( 30-C , 31-C ) :   0.9149 B( 30-C , 34-C ) :   0.9243 B( 30-C , 35-H ) :   0.9424 
B( 30-C , 36-H ) :   0.9558 B( 31-C , 32-C ) :   0.9222 B( 31-C , 37-H ) :   0.9437 
B( 31-C , 38-H ) :   0.9500 B( 32-C , 33-C ) :   0.8882 B( 32-C , 39-H ) :   0.9505 
B( 32-C , 40-H ) :   0.9489 B( 33-C , 34-C ) :   0.9173 B( 33-C , 41-H ) :   0.9458 
B( 33-C , 42-H ) :   0.9520 B( 34-C , 43-H ) :   0.9448 B( 34-C , 44-H ) :   0.9407 
B( 45-C , 46-C ) :   0.9025 B( 45-C , 49-C ) :   0.9133 B( 45-C , 50-H ) :   0.9459 
B( 45-C , 51-H ) :   0.9554 B( 46-C , 47-C ) :   0.9116 B( 46-C , 52-H ) :   0.9581 
B( 46-C , 53-H ) :   0.9503 B( 47-C , 48-C ) :   0.9069 B( 47-C , 54-H ) :   0.9542 
B( 47-C , 55-H ) :   0.9440 B( 48-C , 49-C ) :   0.8995 B( 48-C , 56-H ) :   0.9550 
B( 48-C , 57-H ) :   0.9458 B( 49-C , 58-H ) :   0.9546 B( 49-C , 59-H ) :   0.9497 
B( 60-C , 61-C ) :   0.9035 B( 60-C , 64-C ) :   0.8945 B( 60-C , 65-H ) :   0.9439 
B( 60-C , 66-H ) :   0.9463 B( 61-C , 62-C ) :   0.9104 B( 61-C , 67-H ) :   0.9373 
B( 61-C , 68-H ) :   0.9580 B( 62-C , 63-C ) :   0.9138 B( 62-C , 69-H ) :   0.9368 
B( 62-C , 70-H ) :   0.9567 B( 63-C , 64-C ) :   0.8890 B( 63-C , 71-H ) :   0.9436 
B( 63-C , 72-H ) :   0.9528 B( 64-C , 73-H ) :   0.9538 B( 64-C , 74-H ) :   0.9443 
B( 75-C , 76-C ) :   0.9085 B( 75-C , 79-C ) :   0.9174 B( 75-C , 80-H ) :   0.9480 
B( 75-C , 81-H ) :   0.9467 B( 76-C , 77-C ) :   0.8988 B( 76-C , 82-H ) :   0.9490 
B( 76-C , 83-H ) :   0.9508 B( 77-C , 78-C ) :   0.9014 B( 77-C , 84-H ) :   0.9565 
B( 77-C , 85-H ) :   0.9484 B( 78-C , 79-C ) :   0.9095 B( 78-C , 86-H ) :   0.9511 
B( 78-C , 87-H ) :   0.9455 B( 79-C , 88-H ) :   0.9500 B( 79-C , 89-H ) :   0.9526 



                *******************************************
                * 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 :   -0.222273
   1 C :   -0.167867
   2 C :   -0.234197
   3 C :   -0.204617
   4 C :   -0.209108
   5 H :    0.107280
   6 H :    0.075985
   7 H :    0.104015
   8 H :    0.104727
   9 H :    0.113035
  10 H :    0.102477
  11 H :    0.121113
  12 H :    0.085097
  13 H :    0.115230
  14 H :    0.101339
  15 C :   -0.212314
  16 C :   -0.232738
  17 C :   -0.201214
  18 C :   -0.238532
  19 C :   -0.198497
  20 H :    0.105270
  21 H :    0.110035
  22 H :    0.097584
  23 H :    0.116960
  24 H :    0.119936
  25 H :    0.109541
  26 H :    0.112320
  27 H :    0.108826
  28 H :    0.109634
  29 H :    0.105614
  30 C :   -0.212486
  31 C :   -0.224242
  32 C :   -0.234139
  33 C :   -0.161256
  34 C :   -0.208024
  35 H :    0.099260
  36 H :    0.109111
  37 H :    0.108498
  38 H :    0.115334
  39 H :    0.109513
  40 H :    0.118466
  41 H :    0.118555
  42 H :    0.029525
  43 H :    0.107593
  44 H :    0.114347
  45 C :   -0.259551
  46 C :   -0.179326
  47 C :   -0.224097
  48 C :   -0.242476
  49 C :   -0.182816
  50 H :    0.105530
  51 H :    0.116535
  52 H :    0.099470
  53 H :    0.115440
  54 H :    0.105393
  55 H :    0.107257
  56 H :    0.113050
  57 H :    0.112260
  58 H :    0.108600
  59 H :    0.110092
  60 C :   -0.234906
  61 C :   -0.210922
  62 C :   -0.213347
  63 C :   -0.210937
  64 C :   -0.256028
  65 H :    0.119557
  66 H :    0.108305
  67 H :    0.123049
  68 H :    0.103563
  69 H :    0.118026
  70 H :    0.105063
  71 H :    0.113433
  72 H :    0.109655
  73 H :    0.110383
  74 H :    0.115211
  75 C :   -0.194111
  76 C :   -0.235882
  77 C :   -0.238583
  78 C :   -0.213528
  79 C :   -0.233475
  80 H :    0.112539
  81 H :    0.112495
  82 H :    0.112460
  83 H :    0.112887
  84 H :    0.104180
  85 H :    0.121713
  86 H :    0.111974
  87 H :    0.107322
  88 H :    0.116360
  89 H :    0.103466
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.243588
   1 C :   -0.283001
   2 C :   -0.255791
   3 C :   -0.261446
   4 C :   -0.273755
   5 H :    0.135995
   6 H :    0.122253
   7 H :    0.130412
   8 H :    0.140806
   9 H :    0.134329
  10 H :    0.126548
  11 H :    0.130387
  12 H :    0.131056
  13 H :    0.134066
  14 H :    0.141682
  15 C :   -0.282583
  16 C :   -0.279063
  17 C :   -0.241553
  18 C :   -0.261355
  19 C :   -0.271214
  20 H :    0.137936
  21 H :    0.132145
  22 H :    0.125095
  23 H :    0.136900
  24 H :    0.136295
  25 H :    0.132258
  26 H :    0.128008
  27 H :    0.121974
  28 H :    0.140387
  29 H :    0.136795
  30 C :   -0.262329
  31 C :   -0.283514
  32 C :   -0.267939
  33 C :   -0.268651
  34 C :   -0.279543
  35 H :    0.136043
  36 H :    0.126949
  37 H :    0.143403
  38 H :    0.141968
  39 H :    0.137132
  40 H :    0.124662
  41 H :    0.139732
  42 H :    0.130328
  43 H :    0.140124
  44 H :    0.142899
  45 C :   -0.271534
  46 C :   -0.249305
  47 C :   -0.273666
  48 C :   -0.284466
  49 C :   -0.253573
  50 H :    0.137691
  51 H :    0.124843
  52 H :    0.133782
  53 H :    0.124548
  54 H :    0.134075
  55 H :    0.132725
  56 H :    0.125192
  57 H :    0.143239
  58 H :    0.131871
  59 H :    0.140037
  60 C :   -0.259663
  61 C :   -0.264489
  62 C :   -0.280746
  63 C :   -0.269762
  64 C :   -0.256718
  65 H :    0.129905
  66 H :    0.126937
  67 H :    0.135742
  68 H :    0.138679
  69 H :    0.135093
  70 H :    0.137933
  71 H :    0.142533
  72 H :    0.131362
  73 H :    0.125326
  74 H :    0.129030
  75 C :   -0.262242
  76 C :   -0.247948
  77 C :   -0.256962
  78 C :   -0.261809
  79 C :   -0.283623
  80 H :    0.138481
  81 H :    0.134537
  82 H :    0.135494
  83 H :    0.119746
  84 H :    0.133376
  85 H :    0.118862
  86 H :    0.136039
  87 H :    0.130761
  88 H :    0.125694
  89 H :    0.139728

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778895  s :     2.778895
      pz      :     0.981420  p :     3.009070
      px      :     1.032661
      py      :     0.994988
      dz2     :     0.110121  d :     0.410902
      dxz     :     0.063218
      dyz     :     0.092413
      dx2y2   :     0.034995
      dxy     :     0.110155
      f0      :     0.007275  f :     0.044721
      f+1     :     0.006922
      f-1     :     0.008855
      f+2     :     0.007293
      f-2     :     0.005552
      f+3     :     0.003114
      f-3     :     0.005710
  1 C s       :     2.747145  s :     2.747145
      pz      :     0.999319  p :     3.027567
      px      :     1.011458
      py      :     1.016790
      dz2     :     0.060972  d :     0.454214
      dxz     :     0.117155
      dyz     :     0.108762
      dx2y2   :     0.088067
      dxy     :     0.079259
      f0      :     0.007253  f :     0.054076
      f+1     :     0.003095
      f-1     :     0.013799
      f+2     :     0.007980
      f-2     :     0.007584
      f+3     :     0.006669
      f-3     :     0.007696
  2 C s       :     2.766079  s :     2.766079
      pz      :     0.971667  p :     3.016030
      px      :     1.033140
      py      :     1.011223
      dz2     :     0.109750  d :     0.425718
      dxz     :     0.061748
      dyz     :     0.095012
      dx2y2   :     0.097220
      dxy     :     0.061989
      f0      :     0.005863  f :     0.047964
      f+1     :     0.007302
      f-1     :     0.010194
      f+2     :     0.006308
      f-2     :     0.007575
      f+3     :     0.006638
      f-3     :     0.004083
  3 C s       :     2.771337  s :     2.771337
      pz      :     0.969971  p :     3.023383
      px      :     1.027512
      py      :     1.025901
      dz2     :     0.073838  d :     0.419079
      dxz     :     0.081905
      dyz     :     0.101459
      dx2y2   :     0.084776
      dxy     :     0.077100
      f0      :     0.009579  f :     0.047646
      f+1     :     0.004171
      f-1     :     0.006436
      f+2     :     0.008650
      f-2     :     0.005058
      f+3     :     0.006258
      f-3     :     0.007494
  4 C s       :     2.773419  s :     2.773419
      pz      :     0.982270  p :     3.020827
      px      :     1.015478
      py      :     1.023079
      dz2     :     0.079273  d :     0.429571
      dxz     :     0.064603
      dyz     :     0.112434
      dx2y2   :     0.097071
      dxy     :     0.076190
      f0      :     0.009260  f :     0.049938
      f+1     :     0.005718
      f-1     :     0.007020
      f+2     :     0.004422
      f-2     :     0.008915
      f+3     :     0.007397
      f-3     :     0.007205
  5 H s       :     0.799651  s :     0.799651
      pz      :     0.014406  p :     0.064354
      px      :     0.028113
      py      :     0.021835
  6 H s       :     0.806357  s :     0.806357
      pz      :     0.016197  p :     0.071389
      px      :     0.029498
      py      :     0.025694
  7 H s       :     0.798467  s :     0.798467
      pz      :     0.023112  p :     0.071121
      px      :     0.030821
      py      :     0.017189
  8 H s       :     0.794903  s :     0.794903
      pz      :     0.020867  p :     0.064291
      px      :     0.027092
      py      :     0.016333
  9 H s       :     0.801744  s :     0.801744
      pz      :     0.016234  p :     0.063927
      px      :     0.017948
      py      :     0.029744
 10 H s       :     0.800776  s :     0.800776
      pz      :     0.016889  p :     0.072676
      px      :     0.037641
      py      :     0.018147
 11 H s       :     0.804313  s :     0.804313
      pz      :     0.017959  p :     0.065300
      px      :     0.021443
      py      :     0.025898
 12 H s       :     0.798880  s :     0.798880
      pz      :     0.021208  p :     0.070065
      px      :     0.032726
      py      :     0.016131
 13 H s       :     0.801178  s :     0.801178
      pz      :     0.015094  p :     0.064756
      px      :     0.035960
      py      :     0.013703
 14 H s       :     0.797347  s :     0.797347
      pz      :     0.022763  p :     0.060971
      px      :     0.019839
      py      :     0.018370
 15 C s       :     2.765320  s :     2.765320
      pz      :     1.004141  p :     3.016120
      px      :     1.005267
      py      :     1.006711
      dz2     :     0.084289  d :     0.448693
      dxz     :     0.083483
      dyz     :     0.100729
      dx2y2   :     0.088841
      dxy     :     0.091351
      f0      :     0.008291  f :     0.052451
      f+1     :     0.005551
      f-1     :     0.008879
      f+2     :     0.005037
      f-2     :     0.009862
      f+3     :     0.004611
      f-3     :     0.010220
 16 C s       :     2.767076  s :     2.767076
      pz      :     0.994086  p :     3.031317
      px      :     1.019056
      py      :     1.018175
      dz2     :     0.098042  d :     0.431401
      dxz     :     0.102168
      dyz     :     0.086182
      dx2y2   :     0.062300
      dxy     :     0.082709
      f0      :     0.007728  f :     0.049270
      f+1     :     0.006418
      f-1     :     0.011134
      f+2     :     0.007032
      f-2     :     0.004623
      f+3     :     0.006398
      f-3     :     0.005938
 17 C s       :     2.790505  s :     2.790505
      pz      :     1.001023  p :     3.021115
      px      :     1.024319
      py      :     0.995772
      dz2     :     0.088270  d :     0.385749
      dxz     :     0.060159
      dyz     :     0.101181
      dx2y2   :     0.086375
      dxy     :     0.049763
      f0      :     0.007665  f :     0.044185
      f+1     :     0.008633
      f-1     :     0.007274
      f+2     :     0.004095
      f-2     :     0.005854
      f+3     :     0.004855
      f-3     :     0.005808
 18 C s       :     2.763831  s :     2.763831
      pz      :     1.001625  p :     3.025284
      px      :     1.024168
      py      :     0.999491
      dz2     :     0.074677  d :     0.424687
      dxz     :     0.105428
      dyz     :     0.095496
      dx2y2   :     0.066810
      dxy     :     0.082276
      f0      :     0.009198  f :     0.047553
      f+1     :     0.005320
      f-1     :     0.006961
      f+2     :     0.007757
      f-2     :     0.006645
      f+3     :     0.004349
      f-3     :     0.007325
 19 C s       :     2.757682  s :     2.757682
      pz      :     1.008985  p :     3.027224
      px      :     1.010126
      py      :     1.008113
      dz2     :     0.117853  d :     0.434049
      dxz     :     0.071879
      dyz     :     0.095851
      dx2y2   :     0.075246
      dxy     :     0.073220
      f0      :     0.008193  f :     0.052259
      f+1     :     0.009080
      f-1     :     0.009003
      f+2     :     0.008269
      f-2     :     0.008854
      f+3     :     0.006323
      f-3     :     0.002537
 20 H s       :     0.797426  s :     0.797426
      pz      :     0.026026  p :     0.064639
      px      :     0.020193
      py      :     0.018420
 21 H s       :     0.802526  s :     0.802526
      pz      :     0.016556  p :     0.065329
      px      :     0.031613
      py      :     0.017160
 22 H s       :     0.800508  s :     0.800508
      pz      :     0.017528  p :     0.074397
      px      :     0.026565
      py      :     0.030304
 23 H s       :     0.801705  s :     0.801705
      pz      :     0.022573  p :     0.061395
      px      :     0.024635
      py      :     0.014187
 24 H s       :     0.803898  s :     0.803898
      pz      :     0.019472  p :     0.059808
      px      :     0.013895
      py      :     0.026441
 25 H s       :     0.799967  s :     0.799967
      pz      :     0.014989  p :     0.067775
      px      :     0.035948
      py      :     0.016838
 26 H s       :     0.803324  s :     0.803324
      pz      :     0.025706  p :     0.068667
      px      :     0.027241
      py      :     0.015720
 27 H s       :     0.803078  s :     0.803078
      pz      :     0.022539  p :     0.074948
      px      :     0.026847
      py      :     0.025563
 28 H s       :     0.791197  s :     0.791197
      pz      :     0.016309  p :     0.068417
      px      :     0.036467
      py      :     0.015641
 29 H s       :     0.796036  s :     0.796036
      pz      :     0.015820  p :     0.067169
      px      :     0.021937
      py      :     0.029412
 30 C s       :     2.775688  s :     2.775688
      pz      :     1.013565  p :     3.009049
      px      :     0.996129
      py      :     0.999355
      dz2     :     0.082857  d :     0.430122
      dxz     :     0.064806
      dyz     :     0.071407
      dx2y2   :     0.117294
      dxy     :     0.093759
      f0      :     0.006080  f :     0.047470
      f+1     :     0.004382
      f-1     :     0.003727
      f+2     :     0.007208
      f-2     :     0.006212
      f+3     :     0.010028
      f-3     :     0.009833
 31 C s       :     2.763803  s :     2.763803
      pz      :     1.001311  p :     3.017137
      px      :     0.991444
      py      :     1.024382
      dz2     :     0.068105  d :     0.449593
      dxz     :     0.081085
      dyz     :     0.084056
      dx2y2   :     0.100837
      dxy     :     0.115510
      f0      :     0.006478  f :     0.052981
      f+1     :     0.004831
      f-1     :     0.004904
      f+2     :     0.007754
      f-2     :     0.005784
      f+3     :     0.014239
      f-3     :     0.008991
 32 C s       :     2.760913  s :     2.760913
      pz      :     1.028092  p :     3.024764
      px      :     0.976801
      py      :     1.019870
      dz2     :     0.049193  d :     0.432475
      dxz     :     0.075855
      dyz     :     0.098732
      dx2y2   :     0.095475
      dxy     :     0.113220
      f0      :     0.004715  f :     0.049788
      f+1     :     0.004483
      f-1     :     0.006097
      f+2     :     0.006754
      f-2     :     0.006235
      f+3     :     0.013174
      f-3     :     0.008331
 33 C s       :     2.777094  s :     2.777094
      pz      :     1.038506  p :     3.019903
      px      :     0.981671
      py      :     0.999726
      dz2     :     0.053902  d :     0.425115
      dxz     :     0.066913
      dyz     :     0.091997
      dx2y2   :     0.111622
      dxy     :     0.100682
      f0      :     0.005003  f :     0.046539
      f+1     :     0.004860
      f-1     :     0.004563
      f+2     :     0.005227
      f-2     :     0.006800
      f+3     :     0.007869
      f-3     :     0.012215
 34 C s       :     2.774262  s :     2.774262
      pz      :     1.007668  p :     3.016312
      px      :     0.994714
      py      :     1.013929
      dz2     :     0.083898  d :     0.438848
      dxz     :     0.070126
      dyz     :     0.074055
      dx2y2   :     0.111558
      dxy     :     0.099211
      f0      :     0.006298  f :     0.050120
      f+1     :     0.003310
      f-1     :     0.005217
      f+2     :     0.006485
      f-2     :     0.007560
      f+3     :     0.008782
      f-3     :     0.012469
 35 H s       :     0.804710  s :     0.804710
      pz      :     0.032831  p :     0.059246
      px      :     0.012626
      py      :     0.013789
 36 H s       :     0.804082  s :     0.804082
      pz      :     0.022456  p :     0.068970
      px      :     0.016024
      py      :     0.030490
 37 H s       :     0.798279  s :     0.798279
      pz      :     0.031236  p :     0.058318
      px      :     0.014197
      py      :     0.012885
 38 H s       :     0.794353  s :     0.794353
      pz      :     0.024891  p :     0.063679
      px      :     0.021804
      py      :     0.016983
 39 H s       :     0.796758  s :     0.796758
      pz      :     0.027350  p :     0.066109
      px      :     0.019005
      py      :     0.019754
 40 H s       :     0.804996  s :     0.804996
      pz      :     0.032598  p :     0.070342
      px      :     0.019534
      py      :     0.018209
 41 H s       :     0.801579  s :     0.801579
      pz      :     0.020772  p :     0.058688
      px      :     0.013752
      py      :     0.024165
 42 H s       :     0.798149  s :     0.798149
      pz      :     0.034231  p :     0.071523
      px      :     0.017391
      py      :     0.019900
 43 H s       :     0.799789  s :     0.799789
      pz      :     0.033509  p :     0.060087
      px      :     0.013438
      py      :     0.013140
 44 H s       :     0.797716  s :     0.797716
      pz      :     0.019341  p :     0.059385
      px      :     0.027324
      py      :     0.012720
 45 C s       :     2.779374  s :     2.779374
      pz      :     1.017382  p :     3.027511
      px      :     0.999407
      py      :     1.010722
      dz2     :     0.073721  d :     0.417432
      dxz     :     0.104494
      dyz     :     0.062970
      dx2y2   :     0.111429
      dxy     :     0.064818
      f0      :     0.006574  f :     0.047217
      f+1     :     0.007258
      f-1     :     0.005463
      f+2     :     0.007347
      f-2     :     0.005802
      f+3     :     0.005972
      f-3     :     0.008801
 46 C s       :     2.779198  s :     2.779198
      pz      :     1.022659  p :     3.022941
      px      :     1.002263
      py      :     0.998019
      dz2     :     0.086260  d :     0.402078
      dxz     :     0.045913
      dyz     :     0.097740
      dx2y2   :     0.088006
      dxy     :     0.084159
      f0      :     0.004636  f :     0.045088
      f+1     :     0.005441
      f-1     :     0.008004
      f+2     :     0.006069
      f-2     :     0.007678
      f+3     :     0.005203
      f-3     :     0.008058
 47 C s       :     2.777556  s :     2.777556
      pz      :     1.012947  p :     3.019677
      px      :     1.009095
      py      :     0.997635
      dz2     :     0.084448  d :     0.427794
      dxz     :     0.074040
      dyz     :     0.066672
      dx2y2   :     0.094367
      dxy     :     0.108268
      f0      :     0.005456  f :     0.048639
      f+1     :     0.007599
      f-1     :     0.002946
      f+2     :     0.006314
      f-2     :     0.008988
      f+3     :     0.009807
      f-3     :     0.007529
 48 C s       :     2.765798  s :     2.765798
      pz      :     1.013572  p :     3.034077
      px      :     1.024181
      py      :     0.996325
      dz2     :     0.065137  d :     0.433870
      dxz     :     0.105680
      dyz     :     0.092514
      dx2y2   :     0.075525
      dxy     :     0.095014
      f0      :     0.006081  f :     0.050720
      f+1     :     0.008374
      f-1     :     0.006266
      f+2     :     0.006398
      f-2     :     0.007549
      f+3     :     0.009286
      f-3     :     0.006766
 49 C s       :     2.786473  s :     2.786473
      pz      :     1.010580  p :     3.017570
      px      :     1.006589
      py      :     1.000401
      dz2     :     0.089290  d :     0.404655
      dxz     :     0.064391
      dyz     :     0.069071
      dx2y2   :     0.072401
      dxy     :     0.109502
      f0      :     0.003780  f :     0.044876
      f+1     :     0.005229
      f-1     :     0.007328
      f+2     :     0.008843
      f-2     :     0.005863
      f+3     :     0.008717
      f-3     :     0.005114
 50 H s       :     0.803125  s :     0.803125
      pz      :     0.024031  p :     0.059184
      px      :     0.022609
      py      :     0.012544
 51 H s       :     0.805931  s :     0.805931
      pz      :     0.018607  p :     0.069226
      px      :     0.015297
      py      :     0.035322
 52 H s       :     0.797209  s :     0.797209
      pz      :     0.031061  p :     0.069009
      px      :     0.015594
      py      :     0.022354
 53 H s       :     0.805949  s :     0.805949
      pz      :     0.016207  p :     0.069504
      px      :     0.035116
      py      :     0.018181
 54 H s       :     0.801344  s :     0.801344
      pz      :     0.034217  p :     0.064581
      px      :     0.016096
      py      :     0.014268
 55 H s       :     0.804044  s :     0.804044
      pz      :     0.018099  p :     0.063231
      px      :     0.015767
      py      :     0.029365
 56 H s       :     0.801512  s :     0.801512
      pz      :     0.028665  p :     0.073297
      px      :     0.024952
      py      :     0.019679
 57 H s       :     0.794700  s :     0.794700
      pz      :     0.018757  p :     0.062061
      px      :     0.016500
      py      :     0.026804
 58 H s       :     0.801836  s :     0.801836
      pz      :     0.014523  p :     0.066293
      px      :     0.022626
      py      :     0.029143
 59 H s       :     0.798724  s :     0.798724
      pz      :     0.031343  p :     0.061238
      px      :     0.012619
      py      :     0.017276
 60 C s       :     2.812677  s :     2.812677
      pz      :     1.001581  p :     3.032682
      px      :     1.029103
      py      :     1.001998
      dz2     :     0.070442  d :     0.375206
      dxz     :     0.079389
      dyz     :     0.087241
      dx2y2   :     0.058322
      dxy     :     0.079812
      f0      :     0.005165  f :     0.039097
      f+1     :     0.005235
      f-1     :     0.007640
      f+2     :     0.005534
      f-2     :     0.005209
      f+3     :     0.003732
      f-3     :     0.006581
 61 C s       :     2.799295  s :     2.799295
      pz      :     0.995673  p :     3.023552
      px      :     1.022699
      py      :     1.005180
      dz2     :     0.108869  d :     0.398267
      dxz     :     0.081380
      dyz     :     0.078998
      dx2y2   :     0.093675
      dxy     :     0.035344
      f0      :     0.006575  f :     0.043374
      f+1     :     0.007642
      f-1     :     0.008868
      f+2     :     0.005344
      f-2     :     0.007775
      f+3     :     0.002502
      f-3     :     0.004668
 62 C s       :     2.780512  s :     2.780512
      pz      :     0.997379  p :     3.029892
      px      :     1.020310
      py      :     1.012202
      dz2     :     0.070809  d :     0.422787
      dxz     :     0.093494
      dyz     :     0.106027
      dx2y2   :     0.079040
      dxy     :     0.073416
      f0      :     0.010175  f :     0.047555
      f+1     :     0.005352
      f-1     :     0.006557
      f+2     :     0.006361
      f-2     :     0.006268
      f+3     :     0.005101
      f-3     :     0.007741
 63 C s       :     2.794024  s :     2.794024
      pz      :     0.993673  p :     3.023176
      px      :     1.012070
      py      :     1.017433
      dz2     :     0.080641  d :     0.407382
      dxz     :     0.087829
      dyz     :     0.081826
      dx2y2   :     0.069889
      dxy     :     0.087197
      f0      :     0.008985  f :     0.045179
      f+1     :     0.004774
      f-1     :     0.007569
      f+2     :     0.006402
      f-2     :     0.004908
      f+3     :     0.005391
      f-3     :     0.007149
 64 C s       :     2.816975  s :     2.816975
      pz      :     0.991557  p :     3.029971
      px      :     1.037883
      py      :     1.000530
      dz2     :     0.092801  d :     0.371101
      dxz     :     0.058432
      dyz     :     0.091328
      dx2y2   :     0.083115
      dxy     :     0.045425
      f0      :     0.006600  f :     0.038671
      f+1     :     0.007610
      f-1     :     0.006843
      f+2     :     0.003870
      f-2     :     0.005955
      f+3     :     0.005081
      f-3     :     0.002712
 65 H s       :     0.806790  s :     0.806790
      pz      :     0.028596  p :     0.063305
      px      :     0.018673
      py      :     0.016035
 66 H s       :     0.808621  s :     0.808621
      pz      :     0.016026  p :     0.064442
      px      :     0.027301
      py      :     0.021115
 67 H s       :     0.804271  s :     0.804271
      pz      :     0.012016  p :     0.059987
      px      :     0.012441
      py      :     0.035530
 68 H s       :     0.796811  s :     0.796811
      pz      :     0.015090  p :     0.064510
      px      :     0.033239
      py      :     0.016181
 69 H s       :     0.803871  s :     0.803871
      pz      :     0.019764  p :     0.061036
      px      :     0.018798
      py      :     0.022474
 70 H s       :     0.795346  s :     0.795346
      pz      :     0.018677  p :     0.066721
      px      :     0.031886
      py      :     0.016158
 71 H s       :     0.799724  s :     0.799724
      pz      :     0.017433  p :     0.057743
      px      :     0.028939
      py      :     0.011371
 72 H s       :     0.802009  s :     0.802009
      pz      :     0.016349  p :     0.066629
      px      :     0.024479
      py      :     0.025801
 73 H s       :     0.807960  s :     0.807960
      pz      :     0.014606  p :     0.066714
      px      :     0.037688
      py      :     0.014420
 74 H s       :     0.810533  s :     0.810533
      pz      :     0.015718  p :     0.060436
      px      :     0.015204
      py      :     0.029514
 75 C s       :     2.785860  s :     2.785860
      pz      :     0.991251  p :     3.021662
      px      :     1.019793
      py      :     1.010617
      dz2     :     0.084759  d :     0.409487
      dxz     :     0.088991
      dyz     :     0.087133
      dx2y2   :     0.060685
      dxy     :     0.087920
      f0      :     0.008646  f :     0.045233
      f+1     :     0.005025
      f-1     :     0.007964
      f+2     :     0.007174
      f-2     :     0.004344
      f+3     :     0.005183
      f-3     :     0.006896
 76 C s       :     2.794713  s :     2.794713
      pz      :     0.996970  p :     3.034338
      px      :     1.030479
      py      :     1.006890
      dz2     :     0.091661  d :     0.377881
      dxz     :     0.058547
      dyz     :     0.093404
      dx2y2   :     0.088485
      dxy     :     0.045783
      f0      :     0.006618  f :     0.041016
      f+1     :     0.007507
      f-1     :     0.007320
      f+2     :     0.004591
      f-2     :     0.006598
      f+3     :     0.005620
      f-3     :     0.002762
 77 C s       :     2.788497  s :     2.788497
      pz      :     0.999209  p :     3.033529
      px      :     1.040968
      py      :     0.993352
      dz2     :     0.082918  d :     0.393335
      dxz     :     0.074341
      dyz     :     0.090999
      dx2y2   :     0.061128
      dxy     :     0.083948
      f0      :     0.005608  f :     0.041601
      f+1     :     0.005288
      f-1     :     0.008375
      f+2     :     0.005523
      f-2     :     0.005412
      f+3     :     0.004009
      f-3     :     0.007386
 78 C s       :     2.794883  s :     2.794883
      pz      :     1.000948  p :     3.017738
      px      :     1.017815
      py      :     0.998975
      dz2     :     0.100717  d :     0.404074
      dxz     :     0.077398
      dyz     :     0.082777
      dx2y2   :     0.104302
      dxy     :     0.038881
      f0      :     0.006698  f :     0.045113
      f+1     :     0.008540
      f-1     :     0.008080
      f+2     :     0.006395
      f-2     :     0.007934
      f+3     :     0.005176
      f-3     :     0.002289
 79 C s       :     2.771963  s :     2.771963
      pz      :     0.994019  p :     3.025830
      px      :     1.026430
      py      :     1.005381
      dz2     :     0.079627  d :     0.438177
      dxz     :     0.095163
      dyz     :     0.103114
      dx2y2   :     0.070087
      dxy     :     0.090186
      f0      :     0.010155  f :     0.047653
      f+1     :     0.004325
      f-1     :     0.007180
      f+2     :     0.008704
      f-2     :     0.005433
      f+3     :     0.005951
      f-3     :     0.005905
 80 H s       :     0.800726  s :     0.800726
      pz      :     0.014210  p :     0.060794
      px      :     0.027966
      py      :     0.018617
 81 H s       :     0.800685  s :     0.800685
      pz      :     0.023842  p :     0.064779
      px      :     0.026029
      py      :     0.014908
 82 H s       :     0.801433  s :     0.801433
      pz      :     0.013218  p :     0.063073
      px      :     0.036689
      py      :     0.013166
 83 H s       :     0.809706  s :     0.809706
      pz      :     0.018733  p :     0.070548
      px      :     0.018997
      py      :     0.032818
 84 H s       :     0.798999  s :     0.798999
      pz      :     0.017903  p :     0.067625
      px      :     0.026743
      py      :     0.022979
 85 H s       :     0.809159  s :     0.809159
      pz      :     0.032852  p :     0.071979
      px      :     0.022339
      py      :     0.016788
 86 H s       :     0.803446  s :     0.803446
      pz      :     0.013542  p :     0.060515
      px      :     0.015087
      py      :     0.031886
 87 H s       :     0.807419  s :     0.807419
      pz      :     0.013380  p :     0.061821
      px      :     0.035852
      py      :     0.012588
 88 H s       :     0.803302  s :     0.803302
      pz      :     0.020071  p :     0.071005
      px      :     0.025858
      py      :     0.025075
 89 H s       :     0.798725  s :     0.798725
      pz      :     0.021303  p :     0.061547
      px      :     0.026960
      py      :     0.013284


                      *****************************
                      * 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      6.2223     6.0000    -0.2223     4.0061     3.6849     0.3211
  1 C      6.1679     6.0000    -0.1679     3.9802     3.6782     0.3020
  2 C      6.2342     6.0000    -0.2342     4.0325     3.7154     0.3170
  3 C      6.2046     6.0000    -0.2046     3.9788     3.6621     0.3167
  4 C      6.2091     6.0000    -0.2091     4.0113     3.6949     0.3164
  5 H      0.8927     1.0000     0.1073     0.9746     0.9221     0.0525
  6 H      0.9240     1.0000     0.0760     0.9996     0.9464     0.0532
  7 H      0.8960     1.0000     0.1040     0.9801     0.9314     0.0487
  8 H      0.8953     1.0000     0.1047     0.9856     0.9346     0.0510
  9 H      0.8870     1.0000     0.1130     0.9771     0.9252     0.0519
 10 H      0.8975     1.0000     0.1025     0.9817     0.9318     0.0499
 11 H      0.8789     1.0000     0.1211     0.9774     0.9274     0.0500
 12 H      0.9149     1.0000     0.0851     0.9948     0.9430     0.0518
 13 H      0.8848     1.0000     0.1152     0.9795     0.9292     0.0503
 14 H      0.8987     1.0000     0.1013     0.9797     0.9262     0.0534
 15 C      6.2123     6.0000    -0.2123     3.9369     3.6217     0.3152
 16 C      6.2327     6.0000    -0.2327     3.9600     3.6458     0.3142
 17 C      6.2012     6.0000    -0.2012     3.9997     3.6808     0.3189
 18 C      6.2385     6.0000    -0.2385     3.9829     3.6695     0.3134
 19 C      6.1985     6.0000    -0.1985     3.9641     3.6571     0.3070
 20 H      0.8947     1.0000     0.1053     0.9760     0.9246     0.0514
 21 H      0.8900     1.0000     0.1100     0.9746     0.9240     0.0506
 22 H      0.9024     1.0000     0.0976     0.9864     0.9353     0.0511
 23 H      0.8830     1.0000     0.1170     0.9748     0.9232     0.0517
 24 H      0.8801     1.0000     0.1199     0.9789     0.9273     0.0516
 25 H      0.8905     1.0000     0.1095     0.9817     0.9322     0.0495
 26 H      0.8877     1.0000     0.1123     0.9774     0.9269     0.0505
 27 H      0.8912     1.0000     0.1088     0.9785     0.9304     0.0481
 28 H      0.8904     1.0000     0.1096     0.9836     0.9335     0.0500
 29 H      0.8944     1.0000     0.1056     0.9801     0.9305     0.0496
 30 C      6.2125     6.0000    -0.2125     4.0093     3.6932     0.3161
 31 C      6.2242     6.0000    -0.2242     4.0117     3.6973     0.3144
 32 C      6.2341     6.0000    -0.2341     3.9999     3.6856     0.3143
 33 C      6.1613     6.0000    -0.1613     3.9648     3.6467     0.3181
 34 C      6.2080     6.0000    -0.2080     4.0159     3.7015     0.3145
 35 H      0.9007     1.0000     0.0993     0.9778     0.9239     0.0539
 36 H      0.8909     1.0000     0.1091     0.9821     0.9329     0.0492
 37 H      0.8915     1.0000     0.1085     0.9756     0.9235     0.0521
 38 H      0.8847     1.0000     0.1153     0.9791     0.9278     0.0513
 39 H      0.8905     1.0000     0.1095     0.9742     0.9235     0.0507
 40 H      0.8815     1.0000     0.1185     0.9773     0.9281     0.0492
 41 H      0.8814     1.0000     0.1186     0.9731     0.9191     0.0540
 42 H      0.9705     1.0000     0.0295     1.0105     0.9506     0.0598
 43 H      0.8924     1.0000     0.1076     0.9762     0.9242     0.0519
 44 H      0.8857     1.0000     0.1143     0.9767     0.9243     0.0524
 45 C      6.2596     6.0000    -0.2596     4.0051     3.6872     0.3179
 46 C      6.1793     6.0000    -0.1793     3.9709     3.6585     0.3123
 47 C      6.2241     6.0000    -0.2241     3.9862     3.6675     0.3187
 48 C      6.2425     6.0000    -0.2425     3.9728     3.6589     0.3138
 49 C      6.1828     6.0000    -0.1828     3.9784     3.6625     0.3159
 50 H      0.8945     1.0000     0.1055     0.9770     0.9234     0.0536
 51 H      0.8835     1.0000     0.1165     0.9751     0.9262     0.0489
 52 H      0.9005     1.0000     0.0995     0.9840     0.9333     0.0507
 53 H      0.8846     1.0000     0.1154     0.9808     0.9326     0.0483
 54 H      0.8946     1.0000     0.1054     0.9819     0.9299     0.0520
 55 H      0.8927     1.0000     0.1073     0.9784     0.9271     0.0513
 56 H      0.8870     1.0000     0.1130     0.9795     0.9320     0.0475
 57 H      0.8877     1.0000     0.1123     0.9781     0.9265     0.0516
 58 H      0.8914     1.0000     0.1086     0.9831     0.9325     0.0507
 59 H      0.8899     1.0000     0.1101     0.9791     0.9268     0.0522
 60 C      6.2349     6.0000    -0.2349     3.9766     3.6488     0.3278
 61 C      6.2109     6.0000    -0.2109     3.9862     3.6659     0.3203
 62 C      6.2133     6.0000    -0.2133     3.9940     3.6804     0.3136
 63 C      6.2109     6.0000    -0.2109     3.9707     3.6516     0.3191
 64 C      6.2560     6.0000    -0.2560     3.9731     3.6397     0.3333
 65 H      0.8804     1.0000     0.1196     0.9755     0.9238     0.0516
 66 H      0.8917     1.0000     0.1083     0.9789     0.9261     0.0528
 67 H      0.8770     1.0000     0.1230     0.9783     0.9267     0.0515
 68 H      0.8964     1.0000     0.1036     0.9776     0.9251     0.0525
 69 H      0.8820     1.0000     0.1180     0.9756     0.9244     0.0512
 70 H      0.8949     1.0000     0.1051     0.9775     0.9267     0.0508
 71 H      0.8866     1.0000     0.1134     0.9783     0.9246     0.0538
 72 H      0.8903     1.0000     0.1097     0.9775     0.9269     0.0506
 73 H      0.8896     1.0000     0.1104     0.9819     0.9293     0.0527
 74 H      0.8848     1.0000     0.1152     0.9745     0.9210     0.0535
 75 C      6.1941     6.0000    -0.1941     3.9980     3.6822     0.3158
 76 C      6.2359     6.0000    -0.2359     4.0062     3.6864     0.3198
 77 C      6.2386     6.0000    -0.2386     3.9801     3.6572     0.3229
 78 C      6.2135     6.0000    -0.2135     3.9811     3.6612     0.3199
 79 C      6.2335     6.0000    -0.2335     3.9881     3.6736     0.3144
 80 H      0.8875     1.0000     0.1125     0.9751     0.9231     0.0520
 81 H      0.8875     1.0000     0.1125     0.9784     0.9276     0.0509
 82 H      0.8875     1.0000     0.1125     0.9830     0.9300     0.0530
 83 H      0.8871     1.0000     0.1129     0.9788     0.9297     0.0491
 84 H      0.8958     1.0000     0.1042     0.9762     0.9236     0.0525
 85 H      0.8783     1.0000     0.1217     0.9756     0.9267     0.0489
 86 H      0.8880     1.0000     0.1120     0.9784     0.9265     0.0519
 87 H      0.8927     1.0000     0.1073     0.9766     0.9247     0.0519
 88 H      0.8836     1.0000     0.1164     0.9750     0.9258     0.0491
 89 H      0.8965     1.0000     0.1035     0.9740     0.9204     0.0536

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9046 B(  0-C ,  4-C ) :   0.9271 B(  0-C ,  5-H ) :   0.9425 
B(  0-C ,  6-H ) :   0.9420 B(  1-C ,  2-C ) :   0.9457 B(  1-C ,  7-H ) :   0.9377 
B(  1-C ,  8-H ) :   0.9401 B(  2-C ,  3-C ) :   0.8966 B(  2-C ,  9-H ) :   0.9333 
B(  2-C , 10-H ) :   0.9533 B(  3-C ,  4-C ) :   0.9306 B(  3-C , 11-H ) :   0.9263 
B(  3-C , 12-H ) :   0.9482 B(  4-C , 13-H ) :   0.9340 B(  4-C , 14-H ) :   0.9355 
B( 15-C , 16-C ) :   0.8923 B( 15-C , 19-C ) :   0.9015 B( 15-C , 20-H ) :   0.9346 
B( 15-C , 21-H ) :   0.9448 B( 16-C , 17-C ) :   0.9187 B( 16-C , 22-H ) :   0.9518 
B( 16-C , 23-H ) :   0.9322 B( 17-C , 18-C ) :   0.9140 B( 17-C , 24-H ) :   0.9263 
B( 17-C , 25-H ) :   0.9418 B( 18-C , 19-C ) :   0.9092 B( 18-C , 26-H ) :   0.9363 
B( 18-C , 27-H ) :   0.9548 B( 19-C , 28-H ) :   0.9422 B( 19-C , 29-H ) :   0.9450 
B( 30-C , 31-C ) :   0.9261 B( 30-C , 34-C ) :   0.9333 B( 30-C , 35-H ) :   0.9270 
B( 30-C , 36-H ) :   0.9426 B( 31-C , 32-C ) :   0.9352 B( 31-C , 37-H ) :   0.9279 
B( 31-C , 38-H ) :   0.9354 B( 32-C , 33-C ) :   0.9001 B( 32-C , 39-H ) :   0.9342 
B( 32-C , 40-H ) :   0.9384 B( 33-C , 34-C ) :   0.9391 B( 33-C , 41-H ) :   0.9264 
B( 33-C , 42-H ) :   0.9397 B( 34-C , 43-H ) :   0.9276 B( 34-C , 44-H ) :   0.9246 
B( 45-C , 46-C ) :   0.9117 B( 45-C , 49-C ) :   0.9242 B( 45-C , 50-H ) :   0.9287 
B( 45-C , 51-H ) :   0.9442 B( 46-C , 47-C ) :   0.9160 B( 46-C , 52-H ) :   0.9453 
B( 46-C , 53-H ) :   0.9388 B( 47-C , 48-C ) :   0.9141 B( 47-C , 54-H ) :   0.9392 
B( 47-C , 55-H ) :   0.9319 B( 48-C , 49-C ) :   0.9104 B( 48-C , 56-H ) :   0.9452 
B( 48-C , 57-H ) :   0.9333 B( 49-C , 58-H ) :   0.9423 B( 49-C , 59-H ) :   0.9319 
B( 60-C , 61-C ) :   0.9134 B( 60-C , 64-C ) :   0.9023 B( 60-C , 65-H ) :   0.9326 
B( 60-C , 66-H ) :   0.9341 B( 61-C , 62-C ) :   0.9167 B( 61-C , 67-H ) :   0.9257 
B( 61-C , 68-H ) :   0.9438 B( 62-C , 63-C ) :   0.9247 B( 62-C , 69-H ) :   0.9244 
B( 62-C , 70-H ) :   0.9463 B( 63-C , 64-C ) :   0.8979 B( 63-C , 71-H ) :   0.9298 
B( 63-C , 72-H ) :   0.9422 B( 64-C , 73-H ) :   0.9419 B( 64-C , 74-H ) :   0.9313 
B( 75-C , 76-C ) :   0.9214 B( 75-C , 79-C ) :   0.9284 B( 75-C , 80-H ) :   0.9343 
B( 75-C , 81-H ) :   0.9326 B( 76-C , 77-C ) :   0.9107 B( 76-C , 82-H ) :   0.9350 
B( 76-C , 83-H ) :   0.9383 B( 77-C , 78-C ) :   0.9115 B( 77-C , 84-H ) :   0.9428 
B( 77-C , 85-H ) :   0.9370 B( 78-C , 79-C ) :   0.9169 B( 78-C , 86-H ) :   0.9382 
B( 78-C , 87-H ) :   0.9321 B( 79-C , 88-H ) :   0.9380 B( 79-C , 89-H ) :   0.9374 



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

Total time                : 1757.506 sec
Integral trafo            :   17.248 sec (  1.0%)
FC preparation            :   38.943 sec (  2.2%)
I/O of integrals          :    0.562 sec (  0.0%)
K(i,j) Operators          :  100.980 sec (  5.7%)
T(i,j) pair energies      :    8.689 sec (  0.5%)
V-calculation             :    0.126 sec (  0.0%)
V**(-1/2)                 :    0.871 sec (  0.0%)
Gamma(ia|P)               :   92.627 sec (  5.3%)
Gamma-Trafo               :    6.798 sec (  0.4%)
D(virtual)                :    2.797 sec (  0.2%)
D(internal)               :  236.468 sec ( 13.5%)
W(virtual)                :    5.585 sec (  0.3%)
W(internal)               :  559.689 sec ( 31.8%)
L(virtual)                :   87.255 sec (  5.0%)
L(internal)               :    3.560 sec (  0.2%)
G(D)                      :   20.871 sec (  1.2%)
G(Z)                      :   21.890 sec (  1.2%)
Z-Vector Solution         :   53.097 sec (  3.0%)
3-Index Derivative        :  112.572 sec (  6.4%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   22.557 sec (  1.3%)
Separable Gradient (COSX) :  166.052 sec (  9.4%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.266474374 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.02715531  -0.01646532   0.02932367
  1:   0.00351910  -0.04119519  -0.00561154
  2:   0.01297178   0.04919126   0.03942182
  3:  -0.01898673   0.04459812  -0.03387522
  4:   0.00548955  -0.04563533  -0.01284458
  5:   0.00035816   0.00475392  -0.00133347
  6:   0.01313640  -0.00005640  -0.00863152
  7:   0.02332659   0.00687543  -0.02035580
  8:   0.00287872  -0.00121155  -0.00373866
  9:   0.01127919  -0.00783665   0.00462860
 10:  -0.03281320  -0.00017676   0.00912036
 11:   0.00208309  -0.00118340  -0.00405263
 12:  -0.01658328   0.00745176   0.01136095
 13:  -0.00332849   0.00197294   0.00597247
 14:   0.02087011   0.00032991  -0.00771036
 15:  -0.02259840   0.00641652   0.02311855
 16:  -0.01741806  -0.00810701   0.00854054
 17:   0.02322062   0.01764049   0.00208687
 18:   0.01993295  -0.02886280  -0.01145913
 19:  -0.00460176  -0.00683208   0.00893375
 20:   0.01222818   0.00227450   0.00601431
 21:  -0.00269492   0.00680135   0.00278512
 22:   0.01417026  -0.03740692   0.00240081
 23:   0.00336776  -0.00071957  -0.01955287
 24:  -0.01113041   0.01757908   0.01546119
 25:  -0.00938856  -0.00989917  -0.00531846
 26:   0.00966334  -0.01450676  -0.00860986
 27:  -0.02766782   0.02654810  -0.01757532
 28:   0.00813585   0.01763420  -0.02321212
 29:   0.00554218   0.01230463   0.01425501
 30:   0.00576446  -0.00599367  -0.02678853
 31:   0.00969549  -0.03866869   0.00704049
 32:  -0.03226442   0.05811078   0.03830568
 33:   0.00051874   0.04533091   0.00032110
 34:  -0.02058140  -0.02476088   0.00189161
 35:  -0.00591975   0.00698780   0.01952804
 36:  -0.00659303  -0.01721291   0.00397545
 37:  -0.00179945   0.00244781  -0.02289272
 38:   0.00361510  -0.00746383   0.01403500
 39:   0.00898893   0.00126493   0.00249098
 40:   0.00454717   0.00124676  -0.01967096
 41:   0.02288357  -0.02287125  -0.00243235
 42:  -0.00228866  -0.00591017  -0.01529323
 43:   0.00075112   0.00763238  -0.01587767
 44:   0.01382937  -0.00203089   0.01683005
 45:   0.02401736   0.02825386  -0.02898600
 46:  -0.02957403   0.00853565   0.00860972
 47:   0.03705360  -0.00207344   0.01518066
 48:   0.00844795   0.00358489  -0.04698270
 49:  -0.00408429   0.01010946  -0.01409825
 50:  -0.02221119   0.00170905   0.00865351
 51:  -0.00607528  -0.01312186   0.00673667
 52:   0.01050561   0.00058309   0.01718702
 53:   0.01549163   0.00372238   0.00397955
 54:   0.01401973   0.00350218  -0.00467953
 55:  -0.00024236  -0.00660130   0.00359300
 56:  -0.02902336  -0.00945920   0.01943892
 57:  -0.01149470  -0.01569489   0.00733506
 58:  -0.01018511   0.00402469  -0.00705262
 59:   0.00443398  -0.01792816   0.01026307
 60:  -0.02530644   0.01194189   0.01187683
 61:   0.00571950   0.01172071  -0.02019965
 62:  -0.00219265  -0.01688952   0.00321610
 63:  -0.03697213   0.01747621  -0.01932077
 64:   0.01322970  -0.00488002  -0.00230359
 65:  -0.00000604  -0.01025205   0.01402235
 66:   0.00364919   0.00708752   0.00246736
 67:   0.00120253   0.02463686   0.00177062
 68:  -0.00051748  -0.01293750   0.00057170
 69:   0.00615573   0.01203590  -0.00955379
 70:   0.00333626  -0.01013792   0.01128952
 71:   0.03315740  -0.00187863  -0.00365388
 72:  -0.00510324   0.00531159   0.00804599
 73:   0.00128853  -0.01058679  -0.01113505
 74:   0.00106355  -0.02262334   0.01265454
 75:   0.00064238   0.00228601   0.00109311
 76:   0.00514723  -0.03572723  -0.01178244
 77:   0.01995576  -0.00851102  -0.01297446
 78:  -0.00083407   0.01625310   0.01266763
 79:  -0.04835495  -0.01540665  -0.01570118
 80:   0.01541769  -0.00370369   0.01170451
 81:  -0.00159228   0.00510323   0.00360485
 82:  -0.01298460  -0.00442619  -0.00125832
 83:  -0.01024059   0.01287370   0.00760797
 84:   0.01502161   0.00933130   0.00063146
 85:  -0.01990547   0.00843131   0.01215612
 86:  -0.01321986   0.01670369  -0.00487365
 87:   0.01529807  -0.00240973   0.00058767
 88:   0.02682612  -0.00206726  -0.00695217
 89:   0.00966908   0.00157791   0.00397366

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.267643
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.266474373533
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (41.168959, 45.043508 31.243114)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.51588       0.10830       0.01774
Nuclear contribution   :      0.44987      -0.11247       0.04820
                        -----------------------------------------
Total Dipole Moment    :     -0.06601      -0.00416       0.06594
                        -----------------------------------------
Magnitude (a.u.)       :      0.09340
Magnitude (Debye)      :      0.23740



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002867     0.002182     0.001434 
Rotational constants in MHz :    85.946695    65.418951    42.978110 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.045784     0.046523     0.066804 
x,y,z [Debye]:     0.116373     0.118252     0.169802 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (41.168959, 45.043508 31.243114)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.51525       0.10805       0.01843
Nuclear contribution   :      0.44987      -0.11247       0.04820
                        -----------------------------------------
Total Dipole Moment    :     -0.06538      -0.00442       0.06663
                        -----------------------------------------
Magnitude (a.u.)       :      0.09346
Magnitude (Debye)      :      0.23756



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002867     0.002182     0.001434 
Rotational constants in MHz :    85.946695    65.418951    42.978110 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.046266     0.045740     0.067098 
x,y,z [Debye]:     0.117600     0.116261     0.170550 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (41.168959, 45.043508 31.243114)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.49102       0.10933       0.03253
Nuclear contribution   :      0.44987      -0.11247       0.04820
                        -----------------------------------------
Total Dipole Moment    :     -0.04115      -0.00314       0.08073
                        -----------------------------------------
Magnitude (a.u.)       :      0.09066
Magnitude (Debye)      :      0.23045



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002867     0.002182     0.001434 
Rotational constants in MHz :    85.946695    65.418951    42.978110 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.060827     0.022019     0.063523 
x,y,z [Debye]:     0.154611     0.055969     0.161462 

 

Timings for individual modules:

Sum of individual times         ...     1998.966 sec (=  33.316 min)
GTO integral calculation        ...        5.373 sec (=   0.090 min)   0.3 %
SCF iterations                  ...      232.493 sec (=   3.875 min)  11.6 %
MP2 module                      ...     1761.100 sec (=  29.352 min)  88.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 25 seconds 126 msec
