
                                 *****************
                                 * 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  17.37  17.67  17.51  #1
| 14>   C  18.26  17.82  18.75  #2
| 15>   C  18.96  19.21  18.66  #3
| 16>   C  18.5  19.84  17.42  #4
| 17>   C  17.68  18.85  16.62  #5
| 18>   H  16.26  17.61  17.83  #6
| 19>   H  17.5  16.75  17.02  #7
| 20>   H  19  17.03  18.8  #8
| 21>   H  17.8  17.79  19.75  #9
| 22>   H  20.04  19.18  18.7  #10
| 23>   H  18.73  19.86  19.47  #11
| 24>   H  19.35  20.1  16.84  #12
| 25>   H  17.91  20.67  17.67  #13
| 26>   H  18.25  18.66  15.73  #14
| 27>   H  16.84  19.4  16.37  #15
| 28>   C  21.03  17.36  21.01  #16
| 29>   C  20.33  16.05  20.91  #17
| 30>   C  21.13  15.1  21.94  #18
| 31>   C  22.13  15.92  22.66  #19
| 32>   C  22.12  17.32  22.04  #20
| 33>   H  20.31  18.23  21.16  #21
| 34>   H  21.37  17.59  20.04  #22
| 35>   H  20.42  15.61  19.95  #23
| 36>   H  19.26  16.11  21.03  #24
| 37>   H  21.66  14.27  21.36  #25
| 38>   H  20.52  14.57  22.62  #26
| 39>   H  23.09  15.48  22.55  #27
| 40>   H  21.92  15.94  23.74  #28
| 41>   H  23.13  17.49  21.63  #29
| 42>   H  21.93  18.16  22.7  #30
| 43>   C  24.31  14.26  17.75  #31
| 44>   C  24.99  13.03  18.37  #32
| 45>   C  25.03  13.24  19.88  #33
| 46>   C  24.47  14.65  20.21  #34
| 47>   C  24.01  15.22  18.91  #35
| 48>   H  23.36  13.97  17.31  #36
| 49>   H  24.9  14.69  16.87  #37
| 50>   H  26.07  13.01  18.09  #38
| 51>   H  24.56  12.02  18.13  #39
| 52>   H  26.1  13.02  20.26  #40
| 53>   H  24.57  12.35  20.4  #41
| 54>   H  25.29  15.19  20.7  #42
| 55>   H  23.73  14.53  21.02  #43
| 56>   H  24.31  16.25  18.75  #44
| 57>   H  22.86  15.22  18.95  #45
| 58>   C  22.88  12.51  23.29  #46
| 59>   C  23.7  11.21  23.05  #47
| 60>   C  23.53  10.25  24.23  #48
| 61>   C  22.53  10.97  25.18  #49
| 62>   C  21.87  12.12  24.42  #50
| 63>   H  22.39  12.84  22.42  #51
| 64>   H  23.48  13.21  23.83  #52
| 65>   H  24.7  11.49  22.85  #53
| 66>   H  23.42  10.78  22.12  #54
| 67>   H  24.45  10.16  24.7  #55
| 68>   H  23.19  9.18  24.03  #56
| 69>   H  23.14  11.3  26.01  #57
| 70>   H  21.8  10.2  25.59  #58
| 71>   H  21.83  13  25.07  #59
| 72>   H  20.89  12.07  24.01  #60
| 73>   C  17.94  11.16  24.63  #61
| 74>   C  17.32  12.19  23.61  #62
| 75>   C  18.03  12  22.2  #63
| 76>   C  19.18  11.04  22.41  #64
| 77>   C  18.95  10.4  23.77  #65
| 78>   H  17.2  10.6  25.1  #66
| 79>   H  18.43  11.75  25.38  #67
| 80>   H  17.42  13.22  24.06  #68
| 81>   H  16.26  11.91  23.72  #69
| 82>   H  18.37  12.96  21.8  #70
| 83>   H  17.42  11.66  21.43  #71
| 84>   H  20.17  11.53  22.37  #72
| 85>   H  19.2  10.28  21.67  #73
| 86>   H  19.85  10.19  24.26  #74
| 87>   H  18.62  9.43  23.63  #75
| 88>   C  26.73  17.19  23.02  #76
| 89>   C  27.41  16.75  21.71  #77
| 90>   C  26.74  17.47  20.52  #78
| 91>   C  25.74  18.44  21.14  #79
| 92>   C  25.64  18.17  22.62  #80
| 93>   H  27.5  17.67  23.63  #81
| 94>   H  26.45  16.34  23.69  #82
| 95>   H  27.44  15.62  21.57  #83
| 96>   H  28.44  17.06  21.77  #84
| 97>   H  26.37  16.82  19.75  #85
| 98>   H  27.54  18.1  20.06  #86
| 99>   H  24.78  18.29  20.67  #87
|100>   H  26.13  19.4  20.79  #88
|101>   H  24.68  17.84  22.82  #89
|102>   H  25.82  19.08  23.22  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.370000   17.670000   17.510000
  C     18.260000   17.820000   18.750000
  C     18.960000   19.210000   18.660000
  C     18.500000   19.840000   17.420000
  C     17.680000   18.850000   16.620000
  H     16.260000   17.610000   17.830000
  H     17.500000   16.750000   17.020000
  H     19.000000   17.030000   18.800000
  H     17.800000   17.790000   19.750000
  H     20.040000   19.180000   18.700000
  H     18.730000   19.860000   19.470000
  H     19.350000   20.100000   16.840000
  H     17.910000   20.670000   17.670000
  H     18.250000   18.660000   15.730000
  H     16.840000   19.400000   16.370000
  C     21.030000   17.360000   21.010000
  C     20.330000   16.050000   20.910000
  C     21.130000   15.100000   21.940000
  C     22.130000   15.920000   22.660000
  C     22.120000   17.320000   22.040000
  H     20.310000   18.230000   21.160000
  H     21.370000   17.590000   20.040000
  H     20.420000   15.610000   19.950000
  H     19.260000   16.110000   21.030000
  H     21.660000   14.270000   21.360000
  H     20.520000   14.570000   22.620000
  H     23.090000   15.480000   22.550000
  H     21.920000   15.940000   23.740000
  H     23.130000   17.490000   21.630000
  H     21.930000   18.160000   22.700000
  C     24.310000   14.260000   17.750000
  C     24.990000   13.030000   18.370000
  C     25.030000   13.240000   19.880000
  C     24.470000   14.650000   20.210000
  C     24.010000   15.220000   18.910000
  H     23.360000   13.970000   17.310000
  H     24.900000   14.690000   16.870000
  H     26.070000   13.010000   18.090000
  H     24.560000   12.020000   18.130000
  H     26.100000   13.020000   20.260000
  H     24.570000   12.350000   20.400000
  H     25.290000   15.190000   20.700000
  H     23.730000   14.530000   21.020000
  H     24.310000   16.250000   18.750000
  H     22.860000   15.220000   18.950000
  C     22.880000   12.510000   23.290000
  C     23.700000   11.210000   23.050000
  C     23.530000   10.250000   24.230000
  C     22.530000   10.970000   25.180000
  C     21.870000   12.120000   24.420000
  H     22.390000   12.840000   22.420000
  H     23.480000   13.210000   23.830000
  H     24.700000   11.490000   22.850000
  H     23.420000   10.780000   22.120000
  H     24.450000   10.160000   24.700000
  H     23.190000    9.180000   24.030000
  H     23.140000   11.300000   26.010000
  H     21.800000   10.200000   25.590000
  H     21.830000   13.000000   25.070000
  H     20.890000   12.070000   24.010000
  C     17.940000   11.160000   24.630000
  C     17.320000   12.190000   23.610000
  C     18.030000   12.000000   22.200000
  C     19.180000   11.040000   22.410000
  C     18.950000   10.400000   23.770000
  H     17.200000   10.600000   25.100000
  H     18.430000   11.750000   25.380000
  H     17.420000   13.220000   24.060000
  H     16.260000   11.910000   23.720000
  H     18.370000   12.960000   21.800000
  H     17.420000   11.660000   21.430000
  H     20.170000   11.530000   22.370000
  H     19.200000   10.280000   21.670000
  H     19.850000   10.190000   24.260000
  H     18.620000    9.430000   23.630000
  C     26.730000   17.190000   23.020000
  C     27.410000   16.750000   21.710000
  C     26.740000   17.470000   20.520000
  C     25.740000   18.440000   21.140000
  C     25.640000   18.170000   22.620000
  H     27.500000   17.670000   23.630000
  H     26.450000   16.340000   23.690000
  H     27.440000   15.620000   21.570000
  H     28.440000   17.060000   21.770000
  H     26.370000   16.820000   19.750000
  H     27.540000   18.100000   20.060000
  H     24.780000   18.290000   20.670000
  H     26.130000   19.400000   20.790000
  H     24.680000   17.840000   22.820000
  H     25.820000   19.080000   23.220000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   32.824543   33.391461   33.089105
   1 C     6.0000    0    12.011   34.506399   33.674920   35.432365
   2 C     6.0000    0    12.011   35.829207   36.301639   35.262290
   3 C     6.0000    0    12.011   34.959933   37.492166   32.919029
   4 C     6.0000    0    12.011   33.410358   35.621338   31.407248
   5 H     1.0000    0     1.008   30.726947   33.278077   33.693817
   6 H     1.0000    0     1.008   33.070207   31.652913   32.163139
   7 H     1.0000    0     1.008   35.904797   32.182036   35.526851
   8 H     1.0000    0     1.008   33.637125   33.618228   37.322091
   9 H     1.0000    0     1.008   37.870112   36.244947   35.337879
  10 H     1.0000    0     1.008   35.394570   37.529961   36.792968
  11 H     1.0000    0     1.008   36.566201   37.983495   31.822988
  12 H     1.0000    0     1.008   33.844995   39.060639   33.391461
  13 H     1.0000    0     1.008   34.487502   35.262290   29.725392
  14 H     1.0000    0     1.008   31.822988   36.660687   30.934817
  15 C     6.0000    0    12.011   39.740941   32.805646   39.703146
  16 C     6.0000    0    12.011   38.418132   30.330104   39.514173
  17 C     6.0000    0    12.011   39.929913   28.534865   41.460591
  18 C     6.0000    0    12.011   41.819639   30.084440   42.821194
  19 C     6.0000    0    12.011   41.800742   32.730057   41.649564
  20 H     1.0000    0     1.008   38.380338   34.449707   39.986605
  21 H     1.0000    0     1.008   40.383447   33.240283   37.870112
  22 H     1.0000    0     1.008   38.588208   29.498625   37.700036
  23 H     1.0000    0     1.008   36.396125   30.443488   39.740941
  24 H     1.0000    0     1.008   40.931468   26.966392   40.364550
  25 H     1.0000    0     1.008   38.777180   27.533310   42.745605
  26 H     1.0000    0     1.008   43.633776   29.252961   42.613324
  27 H     1.0000    0     1.008   41.422797   30.122235   44.862098
  28 H     1.0000    0     1.008   43.709365   33.051310   40.874776
  29 H     1.0000    0     1.008   41.441694   34.317427   42.896783
  30 C     6.0000    0    12.011   45.939242   26.947495   33.542639
  31 C     6.0000    0    12.011   47.224256   24.623132   34.714269
  32 C     6.0000    0    12.011   47.299845   25.019974   37.567756
  33 C     6.0000    0    12.011   46.241598   27.684488   38.191365
  34 C     6.0000    0    12.011   45.372324   28.761632   35.734721
  35 H     1.0000    0     1.008   44.144002   26.399474   32.711159
  36 H     1.0000    0     1.008   47.054181   27.760077   31.879680
  37 H     1.0000    0     1.008   49.265160   24.585337   34.185146
  38 H     1.0000    0     1.008   46.411674   22.714508   34.260735
  39 H     1.0000    0     1.008   49.321852   24.604234   38.285851
  40 H     1.0000    0     1.008   46.430571   23.338118   38.550413
  41 H     1.0000    0     1.008   47.791174   28.704940   39.117331
  42 H     1.0000    0     1.008   44.843201   27.457721   39.722043
  43 H     1.0000    0     1.008   45.939242   30.708050   35.432365
  44 H     1.0000    0     1.008   43.199139   28.761632   35.810310
  45 C     6.0000    0    12.011   43.236934   23.640474   44.011722
  46 C     6.0000    0    12.011   44.786509   21.183830   43.558187
  47 C     6.0000    0    12.011   44.465256   19.369693   45.788064
  48 C     6.0000    0    12.011   42.575530   20.730296   47.583304
  49 C     6.0000    0    12.011   41.328311   22.903481   46.147112
  50 H     1.0000    0     1.008   42.310968   24.264084   42.367660
  51 H     1.0000    0     1.008   44.370770   24.963282   45.032174
  52 H     1.0000    0     1.008   46.676236   21.712953   43.180242
  53 H     1.0000    0     1.008   44.257386   20.371248   41.800742
  54 H     1.0000    0     1.008   46.203804   19.199618   46.676236
  55 H     1.0000    0     1.008   43.822749   17.347686   45.410119
  56 H     1.0000    0     1.008   43.728263   21.353905   49.151777
  57 H     1.0000    0     1.008   41.196030   19.275207   48.358092
  58 H     1.0000    0     1.008   41.252722   24.566440   47.375434
  59 H     1.0000    0     1.008   39.476379   22.808994   45.372324
  60 C     6.0000    0    12.011   33.901687   21.089344   46.543955
  61 C     6.0000    0    12.011   32.730057   23.035762   44.616434
  62 C     6.0000    0    12.011   34.071762   22.676714   41.951920
  63 C     6.0000    0    12.011   36.244947   20.862577   42.348763
  64 C     6.0000    0    12.011   35.810310   19.653152   44.918790
  65 H     1.0000    0     1.008   32.503290   20.031097   47.432126
  66 H     1.0000    0     1.008   34.827653   22.204282   47.961249
  67 H     1.0000    0     1.008   32.919029   24.982179   45.466811
  68 H     1.0000    0     1.008   30.726947   22.506638   44.824304
  69 H     1.0000    0     1.008   34.714269   24.490851   41.196030
  70 H     1.0000    0     1.008   32.919029   22.034207   40.496831
  71 H     1.0000    0     1.008   38.115776   21.788542   42.273174
  72 H     1.0000    0     1.008   36.282742   19.426385   40.950365
  73 H     1.0000    0     1.008   37.511064   19.256309   45.844756
  74 H     1.0000    0     1.008   35.186701   17.820117   44.654229
  75 C     6.0000    0    12.011   50.512380   32.484392   43.501496
  76 C     6.0000    0    12.011   51.797393   31.652913   41.025954
  77 C     6.0000    0    12.011   50.531277   33.013516   38.777180
  78 C     6.0000    0    12.011   48.641551   34.846550   39.948810
  79 C     6.0000    0    12.011   48.452578   34.336324   42.745605
  80 H     1.0000    0     1.008   51.967469   33.391461   44.654229
  81 H     1.0000    0     1.008   49.983256   30.878125   44.767612
  82 H     1.0000    0     1.008   51.854085   29.517522   40.761393
  83 H     1.0000    0     1.008   53.743811   32.238728   41.139338
  84 H     1.0000    0     1.008   49.832078   31.785194   37.322091
  85 H     1.0000    0     1.008   52.043058   34.204043   37.907906
  86 H     1.0000    0     1.008   46.827414   34.563091   39.060639
  87 H     1.0000    0     1.008   49.378544   36.660687   39.287406
  88 H     1.0000    0     1.008   46.638441   33.712714   43.123550
  89 H     1.0000    0     1.008   48.792729   36.055975   43.879441

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.533688364695     0.00000000     0.00000000
 C      2   1   0     1.558909875522   107.52382057     0.00000000
 C      3   2   1     1.464957337263   106.93704871   359.86667351
 C      1   2   3     1.510165553838   106.31652903     7.43008765
 H      1   2   3     1.156762724157   109.77049971   244.15166593
 H      1   2   3     1.050428484001   113.01624559   131.42470491
 H      2   1   3     1.083605094119   111.24111079   239.19613816
 H      2   1   3     1.101135777277   119.28565874   119.66146348
 H      3   2   1     1.081156787890   114.94030728   236.28759709
 H      3   2   1     1.063719887940   113.81599989   119.40806256
 H      4   3   2     1.061367043016   108.44702572   235.23886253
 H      4   3   2     1.048570455430   108.37751867   112.50719788
 H      5   1   2     1.073824939178   117.33298111   107.07799452
 H      5   1   2     1.034698023580   113.02219324   235.16126942
 C      8   2   1     3.018923649250   114.41159349   173.35474475
 C     16   8   2     1.488657112971    62.51241629   128.97491094
 C     17  16   8     1.613505500455   104.01018158   170.17214145
 C     18  17  16     1.480135128966   108.62175586     5.52416673
 C     16   8   2     1.500199986668   171.21028599   176.33288362
 H     16   8   2     1.139210252763    75.81131429     3.68790323
 H     16   8   2     1.053280589397    64.32674783   256.05353246
 H     17  16   8     1.059858481119   112.72088870    54.67934173
 H     17  16   8     1.078378412247   114.21314515   298.84744185
 H     18  17  16     1.142891070925   109.48483137   245.84121293
 H     18  17  16     1.056124992603   114.84175065   130.19420221
 H     19  18  17     1.061743848581   109.32273815   234.40535583
 H     19  18  17     1.100409014867   111.01155908   117.37062158
 H     20  16  22     1.103222552344   113.94804548   357.28018320
 H     20  16  22     1.085034561662   105.64973297   112.61498881
 C     25  18  17     4.478247425054   133.24587140    49.23233965
 C     31  25  18     1.536131504787    86.46715327   149.15069693
 C     32  31  25     1.525057375970   107.51641113   323.42661498
 C     33  32  31     1.552610704588   109.02848836   355.86472531
 C     34  33  32     1.492146105447   105.83861801     4.13668211
 H     31  25  18     1.086370102681    79.02510093   259.98878663
 H     31  25  18     1.143415934820   157.65475350   359.83412340
 H     32  31  25     1.115885298765   109.96896243   211.93889332
 H     32  31  25     1.123654751247   117.65295020    88.46605914
 H     33  32  31     1.156589814930   108.86749331   228.57029474
 H     33  32  31     1.128760382012   109.68642551   126.61131443
 H     34  33  32     1.097314904665   105.80053693   241.02003150
 H     34  33  32     1.103675676999   107.40245549   131.40302495
 H     35  34  33     1.084665847162   113.95369718   225.11181936
 H     35  34  33     1.150695441896   106.12949482   108.42086579
 C     25  18  17     2.882863160124   107.44959020   184.46239338
 C     46  25  18     1.555634918610   129.04765431   178.79460805
 C     47  46  25     1.530653455228   110.28199959   209.56351405
 C     48  47  46     1.555924162676   104.58698540     2.37408515
 C     49  48  47     1.528299708827   108.79181607    14.12880912
 H     46  25  18     1.051617801295    19.50442325   144.25979259
 H     46  25  18     1.068456831135   100.13841023   303.96416078
 H     47  46  25     1.057544325312   107.83967287    83.70357438
 H     47  46  25     1.062167595062   109.53811066   334.61882305
 H     48  47  46     1.037014946855   107.77598992   245.92210923
 H     48  47  46     1.140394668525   119.10292054   126.31656629
 H     49  48  47     1.081619156635   104.31479436   252.92633940
 H     49  48  47     1.137497252744   108.62004627   139.10817744
 H     50  49  48     1.094760247726   108.98858569   223.14402826
 H     50  49  48     1.063484837692   123.66180023   101.45983995
 C     60  50  49     3.148809298767   143.22520248    44.60322393
 C     61  60  50     1.576610287928    92.99400209   154.41776910
 C     62  61  60     1.590062891838   108.66507083    52.56415074
 C     63  62  61     1.512679741386   106.98931974   351.84506773
 C     64  63  62     1.520559107697   106.03890795    14.18688765
 H     61  60  50     1.040240356841   155.64402388   334.61359200
 H     61  60  50     1.072706856508    63.30544816    48.20027434
 H     62  61  60     1.128450264744   107.66575186   287.37400812
 H     62  61  60     1.101862060332    98.49414574   177.38095225
 H     63  62  61     1.094166349327   110.98285141   229.63475437
 H     63  62  61     1.039519119593   115.71556422   114.75605424
 H     64  63  62     1.105350623106   113.23776356   252.53366112
 H     64  63  62     1.060942976790   111.84630392   132.85859086
 H     65  64  63     1.046040152193   111.92090276   213.51044918
 H     65  64  63     1.034117981664   108.78296205   105.61572610
 C     42  34  33     3.384671328209   156.17683579   223.95820206
 C     76  42  34     1.540162329107    55.66845279   192.64418693
 C     77  76  42     1.543826415113   109.31587173    71.22233218
 C     78  77  76     1.524893438900   105.53726250     5.05139393
 C     79  78  77     1.507746663070   109.18905624   351.27772044
 H     76  42  34     1.093343495888   160.29936664   163.00016692
 H     76  42  34     1.117944542453    81.66060661    66.23877925
 H     77  76  42     1.139034679016   113.55254779   304.97228853
 H     77  76  42     1.077311468425   107.01035530   188.98967551
 H     78  77  76     1.073452374351   114.84090650   234.93820281
 H     78  77  76     1.117362966990   105.63826192   117.24469027
 H     79  78  77     1.079351657246   108.53118475   231.25670447
 H     79  78  77     1.093709284956   101.20903106   118.37947169
 H     80  79  78     1.034649699174   107.96280251   244.77971011
 H     80  79  78     1.104762417898   112.01176468   126.00691523

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.898250984055     0.00000000     0.00000000
 C      2   1   0     2.945912732202   107.52382057     0.00000000
 C      3   2   1     2.768368165305   106.93704871   359.86667351
 C      1   2   3     2.853799313636   106.31652903     7.43008765
 H      1   2   3     2.185964750586   109.77049971   244.15166593
 H      1   2   3     1.985022158031   113.01624559   131.42470491
 H      2   1   3     2.047716865206   111.24111079   239.19613816
 H      2   1   3     2.080845055317   119.28565874   119.66146348
 H      3   2   1     2.043090236942   114.94030728   236.28759709
 H      3   2   1     2.010139271413   113.81599989   119.40806256
 H      4   3   2     2.005693038870   108.44702572   235.23886253
 H      4   3   2     1.981510992883   108.37751867   112.50719788
 H      5   1   2     2.029235050821   117.33298111   107.07799452
 H      5   1   2     1.955295895875   113.02219324   235.16126942
 C      8   2   1     5.704938916300   114.41159349   173.35474475
 C     16   8   2     2.813154250830    62.51241629   128.97491094
 C     17  16   8     3.049083511436   104.01018158   170.17214145
 C     18  17  16     2.797050034942   108.62175586     5.52416673
 C     16   8   2     2.834967120916   171.21028599   176.33288362
 H     16   8   2     2.152795386677    75.81131429     3.68790323
 H     16   8   2     1.990411856135    64.32674783   256.05353246
 H     17  16   8     2.002842270029   112.72088870    54.67934173
 H     17  16   8     2.037839867879   114.21314515   298.84744185
 H     18  17  16     2.159751124952   109.48483137   245.84121293
 H     18  17  16     1.995786999209   114.84175065   130.19420221
 H     19  18  17     2.006405098194   109.32273815   234.40535583
 H     19  18  17     2.079471673396   111.01155908   117.37062158
 H     20  16  22     2.084788488695   113.94804548   357.28018320
 H     20  16  22     2.050418167380   105.64973297   112.61498881
 C     25  18  17     8.462661193290   133.24587140    49.23233965
 C     31  25  18     2.902867849736    86.46715327   149.15069693
 C     32  31  25     2.881940779100   107.51641113   323.42661498
 C     33  32  31     2.934009024265   109.02848836   355.86472531
 C     34  33  32     2.819747491092   105.83861801     4.13668211
 H     31  25  18     2.052941974148    79.02510093   259.98878663
 H     31  25  18     2.160742973971   157.65475350   359.83412340
 H     32  31  25     2.108717611535   109.96896243   211.93889332
 H     32  31  25     2.123399748936   117.65295020    88.46605914
 H     33  32  31     2.185637999501   108.86749331   228.57029474
 H     33  32  31     2.133047992823   109.68642551   126.61131443
 H     34  33  32     2.073624652487   105.80053693   241.02003150
 H     34  33  32     2.085644770199   107.40245549   131.40302495
 H     35  34  33     2.049721397954   113.95369718   225.11181936
 H     35  34  33     2.174499248735   106.12949482   108.42086579
 C     25  18  17     5.447821854205   107.44959020   184.46239338
 C     46  25  18     2.939723960539   129.04765431   178.79460805
 C     47  46  25     2.892515836320   110.28199959   209.56351405
 C     48  47  46     2.940270552609   104.58698540     2.37408515
 C     49  48  47     2.888067900234   108.79181607    14.12880912
 H     46  25  18     1.987269642003    19.50442325   144.25979259
 H     46  25  18     2.019090796763   100.13841023   303.96416078
 H     47  46  25     1.998469149323   107.83967287    83.70357438
 H     47  46  25     2.007205862993   109.53811066   334.61882305
 H     48  47  46     1.959674246338   107.77598992   245.92210923
 H     48  47  46     2.155033608096   119.10292054   126.31656629
 H     49  48  47     2.043963987243   104.31479436   252.92633940
 H     49  48  47     2.149558285774   108.62004627   139.10817744
 H     50  49  48     2.068797050505   108.98858569   223.14402826
 H     50  49  48     2.009695090815   123.66180023   101.45983995
 C     60  50  49     5.950387222614   143.22520248    44.60322393
 C     61  60  50     2.979361664106    92.99400209   154.41776910
 C     62  61  60     3.004783401285   108.66507083    52.56415074
 C     63  62  61     2.858550439551   106.98931974   351.84506773
 C     64  63  62     2.873440283987   106.03890795    14.18688765
 H     61  60  50     1.965769387881   155.64402388   334.61359200
 H     61  60  50     2.027122180780    63.30544816    48.20027434
 H     62  61  60     2.132461956116   107.66575186   287.37400812
 H     62  61  60     2.082217531386    98.49414574   177.38095225
 H     63  62  61     2.067674745181   110.98285141   229.63475437
 H     63  62  61     1.964406447006   115.71556422   114.75605424
 H     64  63  62     2.088809959629   113.23776356   252.53366112
 H     64  63  62     2.004891669840   111.84630392   132.85859086
 H     65  64  63     1.976729412730   111.92090276   213.51044918
 H     65  64  63     1.954199775508   108.78296205   105.61572610
 C     42  34  33     6.396101863650   156.17683579   223.95820206
 C     76  42  34     2.910485003794    55.66845279   192.64418693
 C     77  76  42     2.917409122877   109.31587173    71.22233218
 C     78  77  76     2.881630982934   105.53726250     5.05139393
 C     79  78  77     2.849228272537   109.18905624   351.27772044
 H     76  42  34     2.066119777532   160.29936664   163.00016692
 H     76  42  34     2.112609018148    81.66060661    66.23877925
 H     77  76  42     2.152463600378   113.55254779   304.97228853
 H     77  76  42     2.035823636256   107.01035530   188.98967551
 H     78  77  76     2.028531005331   114.84090650   234.93820281
 H     78  77  76     2.111509999796   105.63826192   117.24469027
 H     79  78  77     2.039679034389   108.53118475   231.25670447
 H     79  78  77     2.066811018695   101.20903106   118.37947169
 H     80  79  78     1.955204575982   107.96280251   244.77971011
 H     80  79  78     2.087698412876   112.01176468   126.00691523

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     86882
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    158280
          la=0 lb=0:  30269 shell pairs
          la=1 lb=0:  27356 shell pairs
          la=1 lb=1:   6237 shell pairs
          la=2 lb=0:  10132 shell pairs
          la=2 lb=1:   4520 shell pairs
          la=2 lb=2:    846 shell pairs
          la=3 lb=0:   4582 shell pairs
          la=3 lb=1:   2052 shell pairs
          la=3 lb=2:    724 shell pairs
          la=3 lb=3:    164 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=   3057.387016884357 Eh

SHARK setup successfully completed in   3.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 123.2 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            ....   3057.3870168844 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                        ... 3.645e-05
Time for diagonalization                   ...    0.268 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.238 sec
Total time needed                          ...    0.517 sec

Time for model grid setup =    0.954 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 (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 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                  ...    46572
Total number of batches                      ...      782
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
UseSFitting                                  ... on

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

Total number of grid points                  ...    94757
Total number of batches                      ...     1522
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1053
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                  ...   204130
Total number of batches                      ...     3231
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2268
UseSFitting                                  ... on

Time for X-Grid setup             =    4.719 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3622011800   0.000000000000 0.04563726  0.00044614  0.2252119 0.7000
  1  -1170.0083184038  -0.646117223801 0.03698024  0.00035869  0.1629736 0.7000
                               ***Turning on DIIS***
  2  -1170.3897404091  -0.381422005368 0.02774131  0.00024255  0.1208469 0.7000
  3  -1174.8301310752  -4.440390666055 0.07191126  0.00054406  0.0891772 0.0000
  4  -1170.9394774363   3.890653638877 0.00582843  0.00009485  0.0076339 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  -1171.19609204  -0.2566145993  0.000949  0.000949  0.003410  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.17072250   0.0253695344  0.000368  0.000456  0.003872  0.000040
  7  -1171.17084799  -0.0001254901  0.000141  0.000276  0.000930  0.000014
  8  -1171.17086713  -0.0000191398  0.000047  0.000045  0.000460  0.000004
  9  -1171.17086842  -0.0000012842  0.000010  0.000010  0.000039  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.854063761 Eh
New exchange energy                            =   -177.854145024 Eh
Exchange energy change after final integration =     -0.000081263 Eh
Total energy after final integration           =  -1171.170949668 Eh
Final COS-X integration done in                =    45.352 sec

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

Total Energy       :        -1171.17094967 Eh          -31869.18174 eV

Components:
Nuclear Repulsion  :         3057.38701688 Eh           83195.73032 eV
Electronic Energy  :        -4228.55796655 Eh         -115064.91206 eV
One Electron Energy:        -7667.38708675 Eh         -208640.20969 eV
Two Electron Energy:         3438.82912020 Eh           93575.29764 eV
Max COSX asymmetry :            0.00000531 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2342.99838290 Eh          -63756.22730 eV
Kinetic Energy     :         1171.82743323 Eh           31887.04556 eV
Virial Ratio       :            1.99943978


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

  Last Energy change         ...    9.5442e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.8874e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5481e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6785e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.5071e-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     -11.219004      -305.2846 
   1   2.0000     -11.218062      -305.2590 
   2   2.0000     -11.217563      -305.2454 
   3   2.0000     -11.216477      -305.2159 
   4   2.0000     -11.214381      -305.1588 
   5   2.0000     -11.213855      -305.1445 
   6   2.0000     -11.211615      -305.0835 
   7   2.0000     -11.211367      -305.0768 
   8   2.0000     -11.210781      -305.0608 
   9   2.0000     -11.210047      -305.0409 
  10   2.0000     -11.209107      -305.0153 
  11   2.0000     -11.207772      -304.9790 
  12   2.0000     -11.207354      -304.9676 
  13   2.0000     -11.207110      -304.9610 
  14   2.0000     -11.206438      -304.9427 
  15   2.0000     -11.204174      -304.8811 
  16   2.0000     -11.203738      -304.8692 
  17   2.0000     -11.203697      -304.8681 
  18   2.0000     -11.202968      -304.8483 
  19   2.0000     -11.201622      -304.8116 
  20   2.0000     -11.201523      -304.8089 
  21   2.0000     -11.199889      -304.7645 
  22   2.0000     -11.199786      -304.7617 
  23   2.0000     -11.199560      -304.7555 
  24   2.0000     -11.199175      -304.7450 
  25   2.0000     -11.197958      -304.7119 
  26   2.0000     -11.192678      -304.5683 
  27   2.0000     -11.192614      -304.5665 
  28   2.0000     -11.188701      -304.4600 
  29   2.0000     -11.184430      -304.3438 
  30   2.0000      -1.120466       -30.4894 
  31   2.0000      -1.116195       -30.3732 
  32   2.0000      -1.113453       -30.2986 
  33   2.0000      -1.110617       -30.2214 
  34   2.0000      -1.107415       -30.1343 
  35   2.0000      -1.103905       -30.0388 
  36   2.0000      -0.980959       -26.6933 
  37   2.0000      -0.973283       -26.4844 
  38   2.0000      -0.972018       -26.4500 
  39   2.0000      -0.967559       -26.3286 
  40   2.0000      -0.964886       -26.2559 
  41   2.0000      -0.963652       -26.2223 
  42   2.0000      -0.962855       -26.2006 
  43   2.0000      -0.962440       -26.1893 
  44   2.0000      -0.957754       -26.0618 
  45   2.0000      -0.954886       -25.9838 
  46   2.0000      -0.953220       -25.9384 
  47   2.0000      -0.952580       -25.9210 
  48   2.0000      -0.785711       -21.3803 
  49   2.0000      -0.781700       -21.2711 
  50   2.0000      -0.780042       -21.2260 
  51   2.0000      -0.776350       -21.1256 
  52   2.0000      -0.774987       -21.0885 
  53   2.0000      -0.774136       -21.0653 
  54   2.0000      -0.771363       -20.9899 
  55   2.0000      -0.770413       -20.9640 
  56   2.0000      -0.768058       -20.8999 
  57   2.0000      -0.763550       -20.7773 
  58   2.0000      -0.761080       -20.7100 
  59   2.0000      -0.756361       -20.5816 
  60   2.0000      -0.671039       -18.2599 
  61   2.0000      -0.666601       -18.1391 
  62   2.0000      -0.665555       -18.1107 
  63   2.0000      -0.659719       -17.9519 
  64   2.0000      -0.654698       -17.8152 
  65   2.0000      -0.652934       -17.7672 
  66   2.0000      -0.645191       -17.5565 
  67   2.0000      -0.643107       -17.4998 
  68   2.0000      -0.642259       -17.4767 
  69   2.0000      -0.639205       -17.3937 
  70   2.0000      -0.636255       -17.3134 
  71   2.0000      -0.633997       -17.2519 
  72   2.0000      -0.583925       -15.8894 
  73   2.0000      -0.580875       -15.8064 
  74   2.0000      -0.576127       -15.6772 
  75   2.0000      -0.573786       -15.6135 
  76   2.0000      -0.572610       -15.5815 
  77   2.0000      -0.571456       -15.5501 
  78   2.0000      -0.569693       -15.5021 
  79   2.0000      -0.568832       -15.4787 
  80   2.0000      -0.561760       -15.2863 
  81   2.0000      -0.554701       -15.0942 
  82   2.0000      -0.549773       -14.9601 
  83   2.0000      -0.547772       -14.9056 
  84   2.0000      -0.500996       -13.6328 
  85   2.0000      -0.496666       -13.5150 
  86   2.0000      -0.492435       -13.3998 
  87   2.0000      -0.491496       -13.3743 
  88   2.0000      -0.490375       -13.3438 
  89   2.0000      -0.488580       -13.2949 
  90   2.0000      -0.486630       -13.2419 
  91   2.0000      -0.482997       -13.1430 
  92   2.0000      -0.479912       -13.0591 
  93   2.0000      -0.478323       -13.0158 
  94   2.0000      -0.477087       -12.9822 
  95   2.0000      -0.476707       -12.9719 
  96   2.0000      -0.474963       -12.9244 
  97   2.0000      -0.471675       -12.8349 
  98   2.0000      -0.471351       -12.8261 
  99   2.0000      -0.469409       -12.7733 
 100   2.0000      -0.466105       -12.6834 
 101   2.0000      -0.461284       -12.5522 
 102   2.0000      -0.460208       -12.5229 
 103   2.0000      -0.456440       -12.4204 
 104   2.0000      -0.453865       -12.3503 
 105   2.0000      -0.452323       -12.3083 
 106   2.0000      -0.450956       -12.2711 
 107   2.0000      -0.447025       -12.1642 
 108   2.0000      -0.444346       -12.0913 
 109   2.0000      -0.444312       -12.0904 
 110   2.0000      -0.440205       -11.9786 
 111   2.0000      -0.437505       -11.9051 
 112   2.0000      -0.436860       -11.8876 
 113   2.0000      -0.436570       -11.8797 
 114   2.0000      -0.434747       -11.8301 
 115   2.0000      -0.432737       -11.7754 
 116   2.0000      -0.432314       -11.7639 
 117   2.0000      -0.428886       -11.6706 
 118   2.0000      -0.425343       -11.5742 
 119   2.0000      -0.415376       -11.3030 
 120   0.0000       0.110883         3.0173 
 121   0.0000       0.124247         3.3809 
 122   0.0000       0.128068         3.4849 
 123   0.0000       0.131553         3.5797 
 124   0.0000       0.139392         3.7930 
 125   0.0000       0.147433         4.0119 
 126   0.0000       0.150008         4.0819 
 127   0.0000       0.152444         4.1482 
 128   0.0000       0.157285         4.2799 
 129   0.0000       0.159757         4.3472 
 130   0.0000       0.166364         4.5270 
 131   0.0000       0.166706         4.5363 
 132   0.0000       0.173587         4.7236 
 133   0.0000       0.176611         4.8058 
 134   0.0000       0.178514         4.8576 
 135   0.0000       0.179811         4.8929 
 136   0.0000       0.182013         4.9528 
 137   0.0000       0.185810         5.0561 
 138   0.0000       0.189022         5.1436 
 139   0.0000       0.190402         5.1811 
 140   0.0000       0.193823         5.2742 
 141   0.0000       0.194234         5.2854 
 142   0.0000       0.195905         5.3308 
 143   0.0000       0.199122         5.4184 
 144   0.0000       0.203538         5.5386 
 145   0.0000       0.205835         5.6011 
 146   0.0000       0.208043         5.6611 
 147   0.0000       0.211173         5.7463 
 148   0.0000       0.212249         5.7756 
 149   0.0000       0.213554         5.8111 
 150   0.0000       0.215520         5.8646 
 151   0.0000       0.220183         5.9915 
 152   0.0000       0.225384         6.1330 
 153   0.0000       0.232020         6.3136 
 154   0.0000       0.235965         6.4209 
 155   0.0000       0.236851         6.4451 
 156   0.0000       0.240539         6.5454 
 157   0.0000       0.243666         6.6305 
 158   0.0000       0.247663         6.7393 
 159   0.0000       0.251621         6.8470 
 160   0.0000       0.254063         6.9134 
 161   0.0000       0.259213         7.0536 
 162   0.0000       0.262979         7.1560 
 163   0.0000       0.264358         7.1935 
 164   0.0000       0.265687         7.2297 
 165   0.0000       0.270971         7.3735 
 166   0.0000       0.275797         7.5048 
 167   0.0000       0.277465         7.5502 
 168   0.0000       0.280225         7.6253 
 169   0.0000       0.282132         7.6772 
 170   0.0000       0.285258         7.7623 
 171   0.0000       0.286249         7.7892 
 172   0.0000       0.287176         7.8145 
 173   0.0000       0.289233         7.8704 
 174   0.0000       0.291722         7.9382 
 175   0.0000       0.293287         7.9808 
 176   0.0000       0.294156         8.0044 
 177   0.0000       0.297668         8.1000 
 178   0.0000       0.300228         8.1696 
 179   0.0000       0.301783         8.2119 
 180   0.0000       0.303187         8.2501 
 181   0.0000       0.306116         8.3299 
 182   0.0000       0.309338         8.4175 
 183   0.0000       0.313543         8.5319 
 184   0.0000       0.315808         8.5936 
 185   0.0000       0.318942         8.6789 
 186   0.0000       0.319559         8.6956 
 187   0.0000       0.322769         8.7830 
 188   0.0000       0.325869         8.8673 
 189   0.0000       0.327191         8.9033 
 190   0.0000       0.330569         8.9952 
 191   0.0000       0.333455         9.0738 
 192   0.0000       0.336142         9.1469 
 193   0.0000       0.339405         9.2357 
 194   0.0000       0.340268         9.2592 
 195   0.0000       0.343627         9.3506 
 196   0.0000       0.351037         9.5522 
 197   0.0000       0.352542         9.5931 
 198   0.0000       0.355756         9.6806 
 199   0.0000       0.356539         9.7019 
 200   0.0000       0.360847         9.8191 
 201   0.0000       0.366773         9.9804 
 202   0.0000       0.369567        10.0564 
 203   0.0000       0.371040        10.0965 
 204   0.0000       0.374816        10.1993 
 205   0.0000       0.377355        10.2683 
 206   0.0000       0.379291        10.3210 
 207   0.0000       0.382465        10.4074 
 208   0.0000       0.384691        10.4680 
 209   0.0000       0.386969        10.5300 
 210   0.0000       0.391938        10.6652 
 211   0.0000       0.394285        10.7290 
 212   0.0000       0.398995        10.8572 
 213   0.0000       0.400579        10.9003 
 214   0.0000       0.402743        10.9592 
 215   0.0000       0.404072        10.9953 
 216   0.0000       0.413802        11.2601 
 217   0.0000       0.416183        11.3249 
 218   0.0000       0.419329        11.4105 
 219   0.0000       0.422878        11.5071 
 220   0.0000       0.427214        11.6251 
 221   0.0000       0.433752        11.8030 
 222   0.0000       0.436283        11.8719 
 223   0.0000       0.437199        11.8968 
 224   0.0000       0.440826        11.9955 
 225   0.0000       0.445303        12.1173 
 226   0.0000       0.451342        12.2817 
 227   0.0000       0.454178        12.3588 
 228   0.0000       0.455360        12.3910 
 229   0.0000       0.458314        12.4713 
 230   0.0000       0.462975        12.5982 
 231   0.0000       0.465062        12.6550 
 232   0.0000       0.472853        12.8670 
 233   0.0000       0.475214        12.9312 
 234   0.0000       0.483777        13.1642 
 235   0.0000       0.485527        13.2119 
 236   0.0000       0.486758        13.2454 
 237   0.0000       0.490068        13.3354 
 238   0.0000       0.493176        13.4200 
 239   0.0000       0.496476        13.5098 
 240   0.0000       0.502956        13.6861 
 241   0.0000       0.506284        13.7767 
 242   0.0000       0.508670        13.8416 
 243   0.0000       0.512150        13.9363 
 244   0.0000       0.516283        14.0488 
 245   0.0000       0.519382        14.1331 
 246   0.0000       0.520941        14.1755 
 247   0.0000       0.523296        14.2396 
 248   0.0000       0.527993        14.3674 
 249   0.0000       0.528813        14.3897 
 250   0.0000       0.531525        14.4635 
 251   0.0000       0.533612        14.5203 
 252   0.0000       0.537646        14.6301 
 253   0.0000       0.540102        14.6969 
 254   0.0000       0.541488        14.7346 
 255   0.0000       0.546135        14.8611 
 256   0.0000       0.547795        14.9063 
 257   0.0000       0.550825        14.9887 
 258   0.0000       0.557272        15.1641 
 259   0.0000       0.559731        15.2310 
 260   0.0000       0.561515        15.2796 
 261   0.0000       0.562553        15.3078 
 262   0.0000       0.567351        15.4384 
 263   0.0000       0.569439        15.4952 
 264   0.0000       0.572026        15.5656 
 265   0.0000       0.572525        15.5792 
 266   0.0000       0.574557        15.6345 
 267   0.0000       0.576988        15.7007 
 268   0.0000       0.579366        15.7653 
 269   0.0000       0.580901        15.8071 
 270   0.0000       0.584073        15.8934 
 271   0.0000       0.585347        15.9281 
 272   0.0000       0.588034        16.0012 
 273   0.0000       0.588521        16.0145 
 274   0.0000       0.590868        16.0783 
 275   0.0000       0.593390        16.1470 
 276   0.0000       0.596903        16.2426 
 277   0.0000       0.597477        16.2582 
 278   0.0000       0.597916        16.2701 
 279   0.0000       0.602605        16.3977 
 280   0.0000       0.604216        16.4415 
 281   0.0000       0.606461        16.5026 
 282   0.0000       0.608053        16.5460 
 283   0.0000       0.611555        16.6413 
 284   0.0000       0.615150        16.7391 
 285   0.0000       0.616739        16.7823 
 286   0.0000       0.617410        16.8006 
 287   0.0000       0.619580        16.8596 
 288   0.0000       0.622202        16.9310 
 289   0.0000       0.623548        16.9676 
 290   0.0000       0.624300        16.9881 
 291   0.0000       0.627211        17.0673 
 292   0.0000       0.630914        17.1680 
 293   0.0000       0.631509        17.1842 
 294   0.0000       0.632754        17.2181 
 295   0.0000       0.636550        17.3214 
 296   0.0000       0.640169        17.4199 
 297   0.0000       0.641457        17.4549 
 298   0.0000       0.644438        17.5360 
 299   0.0000       0.645311        17.5598 
 300   0.0000       0.647466        17.6184 
 301   0.0000       0.648995        17.6601 
 302   0.0000       0.652556        17.7569 
 303   0.0000       0.655453        17.8358 
 304   0.0000       0.658420        17.9165 
 305   0.0000       0.661405        17.9978 
 306   0.0000       0.662801        18.0357 
 307   0.0000       0.663757        18.0617 
 308   0.0000       0.665031        18.0964 
 309   0.0000       0.669425        18.2160 
 310   0.0000       0.671049        18.2602 
 311   0.0000       0.678988        18.4762 
 312   0.0000       0.680880        18.5277 
 313   0.0000       0.683356        18.5951 
 314   0.0000       0.684479        18.6256 
 315   0.0000       0.686578        18.6827 
 316   0.0000       0.692073        18.8323 
 317   0.0000       0.694896        18.9091 
 318   0.0000       0.698382        19.0039 
 319   0.0000       0.702493        19.1158 
 320   0.0000       0.703842        19.1525 
 321   0.0000       0.705330        19.1930 
 322   0.0000       0.707569        19.2539 
 323   0.0000       0.709225        19.2990 
 324   0.0000       0.711092        19.3498 
 325   0.0000       0.713679        19.4202 
 326   0.0000       0.716338        19.4925 
 327   0.0000       0.719956        19.5910 
 328   0.0000       0.723125        19.6772 
 329   0.0000       0.729689        19.8559 
 330   0.0000       0.729994        19.8642 
 331   0.0000       0.733412        19.9572 
 332   0.0000       0.735366        20.0103 
 333   0.0000       0.736615        20.0443 
 334   0.0000       0.740869        20.1601 
 335   0.0000       0.743365        20.2280 
 336   0.0000       0.745382        20.2829 
 337   0.0000       0.746950        20.3255 
 338   0.0000       0.753363        20.5000 
 339   0.0000       0.759133        20.6570 
 340   0.0000       0.762825        20.7575 
 341   0.0000       0.763623        20.7792 
 342   0.0000       0.766245        20.8506 
 343   0.0000       0.768551        20.9133 
 344   0.0000       0.774080        21.0638 
 345   0.0000       0.776861        21.1395 
 346   0.0000       0.778388        21.1810 
 347   0.0000       0.783032        21.3074 
 348   0.0000       0.787746        21.4356 
 349   0.0000       0.795272        21.6405 
 350   0.0000       0.797484        21.7006 
 351   0.0000       0.800020        21.7697 
 352   0.0000       0.807515        21.9736 
 353   0.0000       0.810497        22.0547 
 354   0.0000       0.813550        22.1378 
 355   0.0000       0.821391        22.3512 
 356   0.0000       0.824227        22.4284 
 357   0.0000       0.828608        22.5476 
 358   0.0000       0.836629        22.7658 
 359   0.0000       0.839839        22.8532 
 360   0.0000       0.844504        22.9801 
 361   0.0000       0.848680        23.0938 
 362   0.0000       0.857058        23.3217 
 363   0.0000       0.858789        23.3688 
 364   0.0000       0.861684        23.4476 
 365   0.0000       0.863052        23.4848 
 366   0.0000       0.867954        23.6182 
 367   0.0000       0.869090        23.6491 
 368   0.0000       0.875176        23.8148 
 369   0.0000       0.878618        23.9084 
 370   0.0000       0.883938        24.0532 
 371   0.0000       0.886005        24.1094 
 372   0.0000       0.893436        24.3116 
 373   0.0000       0.899915        24.4879 
 374   0.0000       0.905650        24.6440 
 375   0.0000       0.910145        24.7663 
 376   0.0000       0.914302        24.8794 
 377   0.0000       0.919688        25.0260 
 378   0.0000       0.923345        25.1255 
 379   0.0000       0.931760        25.3545 
 380   0.0000       0.933953        25.4142 
 381   0.0000       0.945487        25.7280 
 382   0.0000       0.946746        25.7623 
 383   0.0000       0.952396        25.9160 
 384   0.0000       0.958323        26.0773 
 385   0.0000       0.959552        26.1107 
 386   0.0000       0.967755        26.3340 
 387   0.0000       0.975258        26.5381 
 388   0.0000       0.981023        26.6950 
 389   0.0000       0.984494        26.7894 
 390   0.0000       0.993671        27.0392 
 391   0.0000       1.002281        27.2735 
 392   0.0000       1.016843        27.6697 
 393   0.0000       1.021636        27.8001 
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 845   0.0000       3.127771        85.1110 
 846   0.0000       3.132428        85.2377 
 847   0.0000       3.134752        85.3009 
 848   0.0000       3.140306        85.4521 
 849   0.0000       3.141774        85.4920 
 850   0.0000       3.142541        85.5129 
 851   0.0000       3.150065        85.7176 
 852   0.0000       3.161660        86.0331 
 853   0.0000       3.165386        86.1345 
 854   0.0000       3.169175        86.2376 
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 863   0.0000       3.213336        87.4393 
 864   0.0000       3.221436        87.6597 
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 866   0.0000       3.230017        87.8932 
 867   0.0000       3.234024        88.0023 
 868   0.0000       3.234915        88.0265 
 869   0.0000       3.238979        88.1371 
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 873   0.0000       3.265882        88.8692 
 874   0.0000       3.267897        88.9240 
 875   0.0000       3.273566        89.0783 
 876   0.0000       3.279690        89.2449 
 877   0.0000       3.283614        89.3517 
 878   0.0000       3.286093        89.4191 
 879   0.0000       3.288548        89.4860 
 880   0.0000       3.297347        89.7254 
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 940   0.0000       3.516761        95.6959 
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 945   0.0000       3.538971        96.3003 
 946   0.0000       3.543130        96.4135 
 947   0.0000       3.553236        96.6885 
 948   0.0000       3.557656        96.8087 
 949   0.0000       3.561323        96.9085 
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 963   0.0000       3.612929        98.3128 
 964   0.0000       3.615099        98.3718 
 965   0.0000       3.620893        98.5295 
 966   0.0000       3.621064        98.5342 
 967   0.0000       3.623918        98.6118 
 968   0.0000       3.628112        98.7260 
 969   0.0000       3.630519        98.7915 
 970   0.0000       3.634716        98.9057 
 971   0.0000       3.638444        99.0071 
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 973   0.0000       3.647195        99.2452 
 974   0.0000       3.648903        99.2917 
 975   0.0000       3.650668        99.3397 
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 977   0.0000       3.658149        99.5433 
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 979   0.0000       3.662886        99.6722 
 980   0.0000       3.667296        99.7922 
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 982   0.0000       3.682735       100.2123 
 983   0.0000       3.684568       100.2622 
 984   0.0000       3.686818       100.3234 
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 986   0.0000       3.692960       100.4906 
 987   0.0000       3.696760       100.5939 
 988   0.0000       3.699309       100.6633 
 989   0.0000       3.707362       100.8825 
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 996   0.0000       3.743546       101.8671 
 997   0.0000       3.745993       101.9337 
 998   0.0000       3.754041       102.1526 
 999   0.0000       3.755138       102.1825 
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 1004   0.0000       3.777636       102.7947 
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 1007   0.0000       3.792576       103.2012 
 1008   0.0000       3.794189       103.2451 
 1009   0.0000       3.797052       103.3230 
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 1020   0.0000       3.833027       104.3020 
 1021   0.0000       3.841247       104.5257 
 1022   0.0000       3.847361       104.6920 
 1023   0.0000       3.850888       104.7880 
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 1025   0.0000       3.859083       105.0110 
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 1027   0.0000       3.865954       105.1979 
 1028   0.0000       3.867519       105.2406 
 1029   0.0000       3.868724       105.2733 
 1030   0.0000       3.875058       105.4457 
 1031   0.0000       3.879907       105.5776 
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 1033   0.0000       3.891323       105.8883 
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 1036   0.0000       3.906325       106.2965 
 1037   0.0000       3.912529       106.4653 
 1038   0.0000       3.915540       106.5473 
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 1040   0.0000       3.927151       106.8632 
 1041   0.0000       3.935883       107.1008 
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 1043   0.0000       3.948950       107.4564 
 1044   0.0000       3.950496       107.4985 
 1045   0.0000       3.959976       107.7564 
 1046   0.0000       3.961281       107.7919 
 1047   0.0000       3.969259       108.0090 
 1048   0.0000       3.986081       108.4668 
 1049   0.0000       3.992638       108.6452 
 1050   0.0000       3.994746       108.7026 
 1051   0.0000       4.012971       109.1985 
 1052   0.0000       4.027229       109.5865 
 1053   0.0000       4.028960       109.6336 
 1054   0.0000       4.030106       109.6648 
 1055   0.0000       4.032062       109.7180 
 1056   0.0000       4.048550       110.1666 
 1057   0.0000       4.054921       110.3400 
 1058   0.0000       4.056565       110.3847 
 1059   0.0000       4.065456       110.6267 
 1060   0.0000       4.067297       110.6768 
 1061   0.0000       4.070725       110.7701 
 1062   0.0000       4.071887       110.8017 
 1063   0.0000       4.077270       110.9482 
 1064   0.0000       4.080707       111.0417 
 1065   0.0000       4.092240       111.3555 
 1066   0.0000       4.096778       111.4790 
 1067   0.0000       4.107177       111.7620 
 1068   0.0000       4.115795       111.9965 
 1069   0.0000       4.121619       112.1550 
 1070   0.0000       4.129412       112.3670 
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 1072   0.0000       4.149286       112.9078 
 1073   0.0000       4.151239       112.9609 
 1074   0.0000       4.153145       113.0128 
 1075   0.0000       4.158103       113.1477 
 1076   0.0000       4.166022       113.3632 
 1077   0.0000       4.169173       113.4490 
 1078   0.0000       4.177786       113.6833 
 1079   0.0000       4.184800       113.8742 
 1080   0.0000       4.185549       113.8946 
 1081   0.0000       4.191594       114.0591 
 1082   0.0000       4.196590       114.1950 
 1083   0.0000       4.206732       114.4710 
 1084   0.0000       4.208607       114.5220 
 1085   0.0000       4.220363       114.8419 
 1086   0.0000       4.220878       114.8559 
 1087   0.0000       4.222758       114.9071 
 1088   0.0000       4.224532       114.9553 
 1089   0.0000       4.228842       115.0726 
 1090   0.0000       4.231844       115.1543 
 1091   0.0000       4.235762       115.2610 
 1092   0.0000       4.247302       115.5750 
 1093   0.0000       4.254750       115.7776 
 1094   0.0000       4.255251       115.7913 
 1095   0.0000       4.256512       115.8256 
 1096   0.0000       4.262644       115.9924 
 1097   0.0000       4.265469       116.0693 
 1098   0.0000       4.271822       116.2422 
 1099   0.0000       4.276836       116.3786 
 1100   0.0000       4.278580       116.4261 
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 1102   0.0000       4.297511       116.9412 
 1103   0.0000       4.300853       117.0322 
 1104   0.0000       4.305178       117.1498 
 1105   0.0000       4.310494       117.2945 
 1106   0.0000       4.311476       117.3212 
 1107   0.0000       4.315597       117.4334 
 1108   0.0000       4.318401       117.5097 
 1109   0.0000       4.329936       117.8235 
 1110   0.0000       4.340695       118.1163 
 1111   0.0000       4.341507       118.1384 
 1112   0.0000       4.345672       118.2517 
 1113   0.0000       4.349993       118.3693 
 1114   0.0000       4.351259       118.4038 
 1115   0.0000       4.354010       118.4786 
 1116   0.0000       4.355094       118.5081 
 1117   0.0000       4.359063       118.6161 
 1118   0.0000       4.362961       118.7222 
 1119   0.0000       4.372173       118.9729 
 1120   0.0000       4.373218       119.0013 
 1121   0.0000       4.376747       119.0973 
 1122   0.0000       4.378404       119.1424 
 1123   0.0000       4.384558       119.3099 
 1124   0.0000       4.391118       119.4884 
 1125   0.0000       4.395438       119.6059 
 1126   0.0000       4.403399       119.8226 
 1127   0.0000       4.412458       120.0691 
 1128   0.0000       4.417662       120.2107 
 1129   0.0000       4.420544       120.2891 
 1130   0.0000       4.427067       120.4666 
 1131   0.0000       4.437161       120.7413 
 1132   0.0000       4.449025       121.0641 
 1133   0.0000       4.454206       121.2051 
 1134   0.0000       4.458416       121.3197 
 1135   0.0000       4.464156       121.4759 
 1136   0.0000       4.474266       121.7510 
 1137   0.0000       4.477726       121.8451 
 1138   0.0000       4.484578       122.0316 
 1139   0.0000       4.490872       122.2028 
 1140   0.0000       4.499410       122.4352 
 1141   0.0000       4.506058       122.6161 
 1142   0.0000       4.514357       122.8419 
 1143   0.0000       4.519753       122.9887 
 1144   0.0000       4.529291       123.2483 
 1145   0.0000       4.530543       123.2823 
 1146   0.0000       4.537581       123.4739 
 1147   0.0000       4.541003       123.5670 
 1148   0.0000       4.550386       123.8223 
 1149   0.0000       4.554316       123.9292 
 1150   0.0000       4.556976       124.0016 
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 1152   0.0000       4.579250       124.6077 
 1153   0.0000       4.593022       124.9825 
 1154   0.0000       4.597654       125.1085 
 1155   0.0000       4.602643       125.2443 
 1156   0.0000       4.606825       125.3581 
 1157   0.0000       4.611718       125.4912 
 1158   0.0000       4.613867       125.5497 
 1159   0.0000       4.624145       125.8294 
 1160   0.0000       4.633852       126.0935 
 1161   0.0000       4.637950       126.2050 
 1162   0.0000       4.638851       126.2296 
 1163   0.0000       4.641505       126.3018 
 1164   0.0000       4.653400       126.6254 
 1165   0.0000       4.654861       126.6652 
 1166   0.0000       4.657661       126.7414 
 1167   0.0000       4.670999       127.1044 
 1168   0.0000       4.675384       127.2237 
 1169   0.0000       4.677155       127.2719 
 1170   0.0000       4.684276       127.4656 
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 1173   0.0000       4.706839       128.0796 
 1174   0.0000       4.711991       128.2198 
 1175   0.0000       4.713924       128.2724 
 1176   0.0000       4.724397       128.5574 
 1177   0.0000       4.725608       128.5903 
 1178   0.0000       4.737963       128.9265 
 1179   0.0000       4.740532       128.9964 
 1180   0.0000       4.753604       129.3521 
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 1182   0.0000       4.779141       130.0470 
 1183   0.0000       4.782494       130.1383 
 1184   0.0000       4.785801       130.2283 
 1185   0.0000       4.788602       130.3045 
 1186   0.0000       4.792700       130.4160 
 1187   0.0000       4.797096       130.5356 
 1188   0.0000       4.805056       130.7522 
 1189   0.0000       4.826712       131.3415 
 1190   0.0000       4.827934       131.3748 
 1191   0.0000       4.839884       131.6999 
 1192   0.0000       4.870304       132.5277 
 1193   0.0000       4.875015       132.6559 
 1194   0.0000       4.878293       132.7451 
 1195   0.0000       4.880313       132.8001 
 1196   0.0000       4.887839       133.0049 
 1197   0.0000       4.905740       133.4920 
 1198   0.0000       4.911477       133.6481 
 1199   0.0000       4.917868       133.8220 
 1200   0.0000       4.925193       134.0213 
 1201   0.0000       4.935891       134.3124 
 1202   0.0000       4.938649       134.3875 
 1203   0.0000       4.940561       134.4395 
 1204   0.0000       4.955480       134.8455 
 1205   0.0000       4.980002       135.5128 
 1206   0.0000       4.984820       135.6438 
 1207   0.0000       5.040627       137.1624 
 1208   0.0000       5.042470       137.2126 
 1209   0.0000       5.045129       137.2849 
 1210   0.0000       5.064225       137.8046 
 1211   0.0000       5.073658       138.0613 
 1212   0.0000       5.086041       138.3982 
 1213   0.0000       5.087313       138.4328 
 1214   0.0000       5.120650       139.3400 
 1215   0.0000       5.137777       139.8060 
 1216   0.0000       5.141451       139.9060 
 1217   0.0000       5.164964       140.5458 
 1218   0.0000       5.167615       140.6180 
 1219   0.0000       5.212808       141.8477 
 1220   0.0000       5.217202       141.9673 
 1221   0.0000       5.223431       142.1368 
 1222   0.0000       5.225125       142.1829 
 1223   0.0000       5.226789       142.2282 
 1224   0.0000       5.237480       142.5191 
 1225   0.0000       5.243535       142.6838 
 1226   0.0000       5.257523       143.0645 
 1227   0.0000       5.260544       143.1467 
 1228   0.0000       5.275692       143.5589 
 1229   0.0000       5.278844       143.6446 
 1230   0.0000       5.279683       143.6675 
 1231   0.0000       5.281436       143.7152 
 1232   0.0000       5.289758       143.9416 
 1233   0.0000       5.292071       144.0046 
 1234   0.0000       5.299670       144.2114 
 1235   0.0000       5.301504       144.2613 
 1236   0.0000       5.316299       144.6639 
 1237   0.0000       5.319636       144.7546 
 1238   0.0000       5.321158       144.7961 
 1239   0.0000       5.350062       145.5826 
 1240   0.0000       5.367020       146.0440 
 1241   0.0000       5.370341       146.1344 
 1242   0.0000       5.372796       146.2012 
 1243   0.0000       5.376361       146.2982 
 1244   0.0000       5.383947       146.5047 
 1245   0.0000       5.395674       146.8237 
 1246   0.0000       5.406187       147.1098 
 1247   0.0000       5.408797       147.1808 
 1248   0.0000       5.425232       147.6281 
 1249   0.0000       5.436645       147.9386 
 1250   0.0000       5.440331       148.0389 
 1251   0.0000       5.445450       148.1782 
 1252   0.0000       5.456166       148.4698 
 1253   0.0000       5.459184       148.5520 
 1254   0.0000       5.478951       149.0898 
 1255   0.0000       5.481197       149.1510 
 1256   0.0000       5.497958       149.6071 
 1257   0.0000       5.505768       149.8196 
 1258   0.0000       5.512226       149.9953 
 1259   0.0000       5.530815       150.5011 
 1260   0.0000      23.268142       633.1583 
 1261   0.0000      23.334871       634.9741 
 1262   0.0000      23.344349       635.2320 
 1263   0.0000      23.365094       635.7965 
 1264   0.0000      23.406637       636.9270 
 1265   0.0000      23.428862       637.5318 
 1266   0.0000      23.556019       640.9919 
 1267   0.0000      23.592580       641.9868 
 1268   0.0000      23.610291       642.4687 
 1269   0.0000      23.619272       642.7131 
 1270   0.0000      23.645531       643.4276 
 1271   0.0000      23.647575       643.4832 
 1272   0.0000      23.650238       643.5557 
 1273   0.0000      23.661821       643.8709 
 1274   0.0000      23.682908       644.4447 
 1275   0.0000      23.691271       644.6723 
 1276   0.0000      23.698786       644.8767 
 1277   0.0000      23.727072       645.6464 
 1278   0.0000      23.730806       645.7481 
 1279   0.0000      23.746633       646.1787 
 1280   0.0000      23.760163       646.5469 
 1281   0.0000      23.768946       646.7859 
 1282   0.0000      23.781398       647.1247 
 1283   0.0000      23.788701       647.3235 
 1284   0.0000      23.801196       647.6635 
 1285   0.0000      23.814837       648.0346 
 1286   0.0000      23.830380       648.4576 
 1287   0.0000      23.861610       649.3074 
 1288   0.0000      23.881081       649.8372 
 1289   0.0000      23.889940       650.0783 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.169534
   1 C :   -0.142546
   2 C :   -0.210013
   3 C :   -0.102115
   4 C :   -0.136847
   5 H :    0.084370
   6 H :    0.087190
   7 H :    0.073219
   8 H :    0.078174
   9 H :    0.075230
  10 H :    0.075187
  11 H :    0.065883
  12 H :    0.070746
  13 H :    0.081864
  14 H :    0.068494
  15 C :   -0.218282
  16 C :   -0.208947
  17 C :   -0.155349
  18 C :   -0.193366
  19 C :    0.009541
  20 H :    0.089010
  21 H :    0.082882
  22 H :    0.079991
  23 H :    0.102431
  24 H :    0.069883
  25 H :    0.088245
  26 H :    0.088506
  27 H :    0.085276
  28 H :   -0.008270
  29 H :    0.093663
  30 C :   -0.176411
  31 C :   -0.153850
  32 C :   -0.239942
  33 C :   -0.006729
  34 C :   -0.149969
  35 H :    0.083157
  36 H :    0.093211
  37 H :    0.078527
  38 H :    0.092643
  39 H :    0.083965
  40 H :    0.076122
  41 H :    0.020881
  42 H :    0.005969
  43 H :    0.102766
  44 H :    0.066617
  45 C :   -0.172754
  46 C :   -0.196989
  47 C :   -0.127177
  48 C :   -0.175461
  49 C :   -0.137345
  50 H :    0.077539
  51 H :    0.075117
  52 H :    0.090097
  53 H :    0.081394
  54 H :    0.073821
  55 H :    0.089065
  56 H :    0.092652
  57 H :    0.087656
  58 H :    0.072544
  59 H :    0.063613
  60 C :   -0.162161
  61 C :   -0.195607
  62 C :   -0.182917
  63 C :   -0.112495
  64 C :   -0.148389
  65 H :    0.091921
  66 H :    0.076380
  67 H :    0.088187
  68 H :    0.084297
  69 H :    0.084000
  70 H :    0.094216
  71 H :    0.063694
  72 H :    0.079610
  73 H :    0.068594
  74 H :    0.076961
  75 C :   -0.210978
  76 C :   -0.162913
  77 C :   -0.169215
  78 C :   -0.167729
  79 C :   -0.107595
  80 H :    0.082920
  81 H :    0.090461
  82 H :    0.086252
  83 H :    0.086568
  84 H :    0.090113
  85 H :    0.077740
  86 H :    0.079076
  87 H :    0.089038
  88 H :    0.076486
  89 H :    0.078240
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.236235
   1 C :   -0.229292
   2 C :   -0.253352
   3 C :   -0.252068
   4 C :   -0.235535
   5 H :    0.130961
   6 H :    0.114331
   7 H :    0.122541
   8 H :    0.122916
   9 H :    0.118907
  10 H :    0.117486
  11 H :    0.123320
  12 H :    0.119562
  13 H :    0.122571
  14 H :    0.118134
  15 C :   -0.264379
  16 C :   -0.231981
  17 C :   -0.234262
  18 C :   -0.255647
  19 C :   -0.236766
  20 H :    0.131903
  21 H :    0.119785
  22 H :    0.111750
  23 H :    0.116035
  24 H :    0.123142
  25 H :    0.112453
  26 H :    0.116546
  27 H :    0.125384
  28 H :    0.126741
  29 H :    0.125648
  30 C :   -0.240158
  31 C :   -0.251137
  32 C :   -0.252523
  33 C :   -0.251356
  34 C :   -0.250112
  35 H :    0.121954
  36 H :    0.125997
  37 H :    0.129050
  38 H :    0.124294
  39 H :    0.124059
  40 H :    0.122666
  41 H :    0.130899
  42 H :    0.128044
  43 H :    0.119905
  44 H :    0.141027
  45 C :   -0.226070
  46 C :   -0.245634
  47 C :   -0.232206
  48 C :   -0.239314
  49 C :   -0.245646
  50 H :    0.109954
  51 H :    0.125592
  52 H :    0.114032
  53 H :    0.114466
  54 H :    0.110487
  55 H :    0.124811
  56 H :    0.123167
  57 H :    0.124456
  58 H :    0.121994
  59 H :    0.115650
  60 C :   -0.227324
  61 C :   -0.222042
  62 C :   -0.231488
  63 C :   -0.242613
  64 C :   -0.249227
  65 H :    0.106202
  66 H :    0.116690
  67 H :    0.120827
  68 H :    0.121645
  69 H :    0.122662
  70 H :    0.111724
  71 H :    0.123555
  72 H :    0.118335
  73 H :    0.115979
  74 H :    0.115569
  75 C :   -0.243944
  76 C :   -0.246472
  77 C :   -0.245523
  78 C :   -0.247331
  79 C :   -0.241795
  80 H :    0.122169
  81 H :    0.122003
  82 H :    0.122095
  83 H :    0.119015
  84 H :    0.112485
  85 H :    0.126172
  86 H :    0.118070
  87 H :    0.127712
  88 H :    0.115135
  89 H :    0.130766

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767043  s :     2.767043
      pz      :     1.011537  p :     3.021328
      px      :     0.995547
      py      :     1.014244
      dz2     :     0.084064  d :     0.405650
      dxz     :     0.074715
      dyz     :     0.100143
      dx2y2   :     0.106348
      dxy     :     0.040380
      f0      :     0.008329  f :     0.042213
      f+1     :     0.004845
      f-1     :     0.005996
      f+2     :     0.005730
      f-2     :     0.008180
      f+3     :     0.005478
      f-3     :     0.003654
  1 C s       :     2.773979  s :     2.773979
      pz      :     1.005037  p :     3.025771
      px      :     1.020060
      py      :     1.000675
      dz2     :     0.104506  d :     0.389916
      dxz     :     0.073696
      dyz     :     0.059149
      dx2y2   :     0.057220
      dxy     :     0.095344
      f0      :     0.006004  f :     0.039626
      f+1     :     0.006080
      f-1     :     0.006066
      f+2     :     0.006058
      f-2     :     0.004351
      f+3     :     0.004849
      f-3     :     0.006216
  2 C s       :     2.753177  s :     2.753177
      pz      :     1.026031  p :     3.028897
      px      :     1.006193
      py      :     0.996672
      dz2     :     0.096267  d :     0.425268
      dxz     :     0.051041
      dyz     :     0.114424
      dx2y2   :     0.102779
      dxy     :     0.060756
      f0      :     0.006692  f :     0.046011
      f+1     :     0.007796
      f-1     :     0.007389
      f+2     :     0.005156
      f-2     :     0.008004
      f+3     :     0.006459
      f-3     :     0.004516
  3 C s       :     2.740080  s :     2.740080
      pz      :     1.014814  p :     3.017826
      px      :     1.001444
      py      :     1.001568
      dz2     :     0.094926  d :     0.444052
      dxz     :     0.104896
      dyz     :     0.093227
      dx2y2   :     0.061015
      dxy     :     0.089988
      f0      :     0.010586  f :     0.050110
      f+1     :     0.004498
      f-1     :     0.008649
      f+2     :     0.010745
      f-2     :     0.005571
      f+3     :     0.005927
      f-3     :     0.004135
  4 C s       :     2.749171  s :     2.749171
      pz      :     1.003123  p :     3.026289
      px      :     1.017687
      py      :     1.005479
      dz2     :     0.079657  d :     0.414731
      dxz     :     0.081996
      dyz     :     0.089712
      dx2y2   :     0.071205
      dxy     :     0.092160
      f0      :     0.003976  f :     0.045344
      f+1     :     0.006608
      f-1     :     0.009339
      f+2     :     0.006619
      f-2     :     0.006113
      f+3     :     0.003526
      f-3     :     0.009162
  5 H s       :     0.820673  s :     0.820673
      pz      :     0.010888  p :     0.048366
      px      :     0.027929
      py      :     0.009549
  6 H s       :     0.820127  s :     0.820127
      pz      :     0.019027  p :     0.065542
      px      :     0.015649
      py      :     0.030866
  7 H s       :     0.816288  s :     0.816288
      pz      :     0.012979  p :     0.061171
      px      :     0.023981
      py      :     0.024211
  8 H s       :     0.819299  s :     0.819299
      pz      :     0.029522  p :     0.057785
      px      :     0.015468
      py      :     0.012795
  9 H s       :     0.821205  s :     0.821205
      pz      :     0.013513  p :     0.059888
      px      :     0.033595
      py      :     0.012780
 10 H s       :     0.819988  s :     0.819988
      pz      :     0.025227  p :     0.062526
      px      :     0.015804
      py      :     0.021495
 11 H s       :     0.814889  s :     0.814889
      pz      :     0.020033  p :     0.061791
      px      :     0.026987
      py      :     0.014771
 12 H s       :     0.816496  s :     0.816496
      pz      :     0.016206  p :     0.063942
      px      :     0.020963
      py      :     0.026773
 13 H s       :     0.816746  s :     0.816746
      pz      :     0.027293  p :     0.060683
      px      :     0.020218
      py      :     0.013172
 14 H s       :     0.813934  s :     0.813934
      pz      :     0.016729  p :     0.067932
      px      :     0.028939
      py      :     0.022264
 15 C s       :     2.750471  s :     2.750471
      pz      :     1.015941  p :     3.026646
      px      :     1.013554
      py      :     0.997152
      dz2     :     0.103106  d :     0.440492
      dxz     :     0.071778
      dyz     :     0.071736
      dx2y2   :     0.077185
      dxy     :     0.116686
      f0      :     0.005486  f :     0.046769
      f+1     :     0.007219
      f-1     :     0.006143
      f+2     :     0.005952
      f-2     :     0.006963
      f+3     :     0.006526
      f-3     :     0.008482
 16 C s       :     2.766623  s :     2.766623
      pz      :     1.008276  p :     3.034184
      px      :     1.014928
      py      :     1.010980
      dz2     :     0.081237  d :     0.390877
      dxz     :     0.031655
      dyz     :     0.098836
      dx2y2   :     0.105772
      dxy     :     0.073376
      f0      :     0.004257  f :     0.040297
      f+1     :     0.004026
      f-1     :     0.006132
      f+2     :     0.004065
      f-2     :     0.007892
      f+3     :     0.006951
      f-3     :     0.006974
 17 C s       :     2.771944  s :     2.771944
      pz      :     1.010131  p :     3.022101
      px      :     1.019738
      py      :     0.992233
      dz2     :     0.054343  d :     0.399300
      dxz     :     0.086183
      dyz     :     0.101014
      dx2y2   :     0.063613
      dxy     :     0.094147
      f0      :     0.005799  f :     0.040918
      f+1     :     0.006025
      f-1     :     0.005379
      f+2     :     0.005101
      f-2     :     0.005861
      f+3     :     0.007947
      f-3     :     0.004805
 18 C s       :     2.751920  s :     2.751920
      pz      :     1.005750  p :     3.032033
      px      :     1.017356
      py      :     1.008927
      dz2     :     0.115683  d :     0.425771
      dxz     :     0.040356
      dyz     :     0.074265
      dx2y2   :     0.096720
      dxy     :     0.098748
      f0      :     0.004378  f :     0.045923
      f+1     :     0.005174
      f-1     :     0.006050
      f+2     :     0.008582
      f-2     :     0.007424
      f+3     :     0.006281
      f-3     :     0.008034
 19 C s       :     2.758742  s :     2.758742
      pz      :     1.020619  p :     3.022688
      px      :     1.005855
      py      :     0.996214
      dz2     :     0.064492  d :     0.411741
      dxz     :     0.070837
      dyz     :     0.103119
      dx2y2   :     0.108383
      dxy     :     0.064911
      f0      :     0.006985  f :     0.043594
      f+1     :     0.004544
      f-1     :     0.006004
      f+2     :     0.006062
      f-2     :     0.006147
      f+3     :     0.007705
      f-3     :     0.006148
 20 H s       :     0.817518  s :     0.817518
      pz      :     0.010975  p :     0.050579
      px      :     0.018322
      py      :     0.021281
 21 H s       :     0.815058  s :     0.815058
      pz      :     0.032029  p :     0.065157
      px      :     0.016928
      py      :     0.016201
 22 H s       :     0.824142  s :     0.824142
      pz      :     0.031401  p :     0.064108
      px      :     0.015086
      py      :     0.017621
 23 H s       :     0.822467  s :     0.822467
      pz      :     0.014040  p :     0.061498
      px      :     0.034791
      py      :     0.012667
 24 H s       :     0.824992  s :     0.824992
      pz      :     0.015486  p :     0.051866
      px      :     0.015418
      py      :     0.020962
 25 H s       :     0.822382  s :     0.822382
      pz      :     0.024062  p :     0.065166
      px      :     0.021467
      py      :     0.019637
 26 H s       :     0.819163  s :     0.819163
      pz      :     0.014874  p :     0.064291
      px      :     0.031596
      py      :     0.017820
 27 H s       :     0.818513  s :     0.818513
      pz      :     0.031379  p :     0.056103
      px      :     0.013025
      py      :     0.011699
 28 H s       :     0.815390  s :     0.815390
      pz      :     0.015306  p :     0.057869
      px      :     0.030128
      py      :     0.012435
 29 H s       :     0.814972  s :     0.814972
      pz      :     0.020329  p :     0.059380
      px      :     0.014019
      py      :     0.025031
 30 C s       :     2.780273  s :     2.780273
      pz      :     0.990976  p :     3.019414
      px      :     1.019818
      py      :     1.008620
      dz2     :     0.067092  d :     0.399908
      dxz     :     0.092659
      dyz     :     0.099797
      dx2y2   :     0.073300
      dxy     :     0.067059
      f0      :     0.006338  f :     0.040563
      f+1     :     0.004195
      f-1     :     0.008582
      f+2     :     0.004825
      f-2     :     0.006152
      f+3     :     0.003361
      f-3     :     0.007110
 31 C s       :     2.780929  s :     2.780929
      pz      :     1.015339  p :     3.022856
      px      :     1.009885
      py      :     0.997632
      dz2     :     0.103915  d :     0.405689
      dxz     :     0.074925
      dyz     :     0.087130
      dx2y2   :     0.089274
      dxy     :     0.050445
      f0      :     0.006120  f :     0.041663
      f+1     :     0.007833
      f-1     :     0.010469
      f+2     :     0.005117
      f-2     :     0.003820
      f+3     :     0.005479
      f-3     :     0.002825
 32 C s       :     2.787000  s :     2.787000
      pz      :     1.006565  p :     3.012442
      px      :     1.011551
      py      :     0.994326
      dz2     :     0.085843  d :     0.412694
      dxz     :     0.080114
      dyz     :     0.105220
      dx2y2   :     0.076974
      dxy     :     0.064543
      f0      :     0.007558  f :     0.040388
      f+1     :     0.006912
      f-1     :     0.007607
      f+2     :     0.004842
      f-2     :     0.005202
      f+3     :     0.004803
      f-3     :     0.003464
 33 C s       :     2.764351  s :     2.764351
      pz      :     1.007930  p :     3.035491
      px      :     1.019859
      py      :     1.007702
      dz2     :     0.078563  d :     0.409132
      dxz     :     0.108933
      dyz     :     0.085936
      dx2y2   :     0.063038
      dxy     :     0.072662
      f0      :     0.009360  f :     0.042383
      f+1     :     0.004538
      f-1     :     0.006887
      f+2     :     0.006608
      f-2     :     0.004703
      f+3     :     0.003402
      f-3     :     0.006885
 34 C s       :     2.768042  s :     2.768042
      pz      :     1.018102  p :     3.020138
      px      :     0.998145
      py      :     1.003891
      dz2     :     0.122644  d :     0.418473
      dxz     :     0.067389
      dyz     :     0.095683
      dx2y2   :     0.098255
      dxy     :     0.034503
      f0      :     0.007543  f :     0.043458
      f+1     :     0.008027
      f-1     :     0.008228
      f+2     :     0.005783
      f-2     :     0.007415
      f+3     :     0.004967
      f-3     :     0.001496
 35 H s       :     0.818703  s :     0.818703
      pz      :     0.015488  p :     0.059343
      px      :     0.029537
      py      :     0.014318
 36 H s       :     0.823058  s :     0.823058
      pz      :     0.022343  p :     0.050945
      px      :     0.016353
      py      :     0.012248
 37 H s       :     0.816107  s :     0.816107
      pz      :     0.013029  p :     0.054843
      px      :     0.031093
      py      :     0.010721
 38 H s       :     0.821899  s :     0.821899
      pz      :     0.011477  p :     0.053807
      px      :     0.013939
      py      :     0.028391
 39 H s       :     0.825964  s :     0.825964
      pz      :     0.011513  p :     0.049977
      px      :     0.027968
      py      :     0.010496
 40 H s       :     0.822399  s :     0.822399
      pz      :     0.014959  p :     0.054935
      px      :     0.015935
      py      :     0.024041
 41 H s       :     0.809777  s :     0.809777
      pz      :     0.015934  p :     0.059323
      px      :     0.026213
      py      :     0.017176
 42 H s       :     0.812460  s :     0.812460
      pz      :     0.024040  p :     0.059497
      px      :     0.022595
      py      :     0.012861
 43 H s       :     0.820252  s :     0.820252
      pz      :     0.012150  p :     0.059844
      px      :     0.014891
      py      :     0.032803
 44 H s       :     0.810011  s :     0.810011
      pz      :     0.009786  p :     0.048962
      px      :     0.029432
      py      :     0.009744
 45 C s       :     2.771208  s :     2.771208
      pz      :     1.008568  p :     3.036396
      px      :     1.014298
      py      :     1.013530
      dz2     :     0.064786  d :     0.378507
      dxz     :     0.084464
      dyz     :     0.079408
      dx2y2   :     0.056833
      dxy     :     0.093016
      f0      :     0.004662  f :     0.039959
      f+1     :     0.007054
      f-1     :     0.004984
      f+2     :     0.004517
      f-2     :     0.007271
      f+3     :     0.005418
      f-3     :     0.006053
 46 C s       :     2.762023  s :     2.762023
      pz      :     1.010832  p :     3.039207
      px      :     1.018175
      py      :     1.010200
      dz2     :     0.092355  d :     0.403848
      dxz     :     0.053001
      dyz     :     0.098566
      dx2y2   :     0.089514
      dxy     :     0.070410
      f0      :     0.005364  f :     0.040557
      f+1     :     0.005452
      f-1     :     0.006705
      f+2     :     0.003869
      f-2     :     0.007749
      f+3     :     0.004541
      f-3     :     0.006876
 47 C s       :     2.772972  s :     2.772972
      pz      :     1.014468  p :     3.027631
      px      :     1.017679
      py      :     0.995483
      dz2     :     0.078207  d :     0.391154
      dxz     :     0.087931
      dyz     :     0.078282
      dx2y2   :     0.094069
      dxy     :     0.052666
      f0      :     0.007735  f :     0.040449
      f+1     :     0.003644
      f-1     :     0.006291
      f+2     :     0.007476
      f-2     :     0.006527
      f+3     :     0.005182
      f-3     :     0.003595
 48 C s       :     2.778679  s :     2.778679
      pz      :     1.006031  p :     3.020141
      px      :     1.006675
      py      :     1.007436
      dz2     :     0.063102  d :     0.400388
      dxz     :     0.096019
      dyz     :     0.087255
      dx2y2   :     0.058107
      dxy     :     0.095905
      f0      :     0.004188  f :     0.040106
      f+1     :     0.006603
      f-1     :     0.006601
      f+2     :     0.006510
      f-2     :     0.005204
      f+3     :     0.004766
      f-3     :     0.006233
 49 C s       :     2.769427  s :     2.769427
      pz      :     1.010189  p :     3.037474
      px      :     1.017565
      py      :     1.009720
      dz2     :     0.062913  d :     0.398246
      dxz     :     0.082161
      dyz     :     0.101562
      dx2y2   :     0.095969
      dxy     :     0.055641
      f0      :     0.006473  f :     0.040499
      f+1     :     0.005237
      f-1     :     0.005102
      f+2     :     0.007355
      f-2     :     0.006102
      f+3     :     0.005309
      f-3     :     0.004921
 50 H s       :     0.821655  s :     0.821655
      pz      :     0.031071  p :     0.068390
      px      :     0.020640
      py      :     0.016679
 51 H s       :     0.810593  s :     0.810593
      pz      :     0.020570  p :     0.063814
      px      :     0.021094
      py      :     0.022150
 52 H s       :     0.821190  s :     0.821190
      pz      :     0.015540  p :     0.064778
      px      :     0.032991
      py      :     0.016246
 53 H s       :     0.821766  s :     0.821766
      pz      :     0.029480  p :     0.063768
      px      :     0.017109
      py      :     0.017179
 54 H s       :     0.821319  s :     0.821319
      pz      :     0.020290  p :     0.068194
      px      :     0.032330
      py      :     0.015574
 55 H s       :     0.823899  s :     0.823899
      pz      :     0.010355  p :     0.051289
      px      :     0.012401
      py      :     0.028533
 56 H s       :     0.816171  s :     0.816171
      pz      :     0.025542  p :     0.060662
      px      :     0.020534
      py      :     0.014586
 57 H s       :     0.823888  s :     0.823888
      pz      :     0.012670  p :     0.051655
      px      :     0.018812
      py      :     0.020174
 58 H s       :     0.819989  s :     0.819989
      pz      :     0.019664  p :     0.058017
      px      :     0.012984
      py      :     0.025369
 59 H s       :     0.816454  s :     0.816454
      pz      :     0.019341  p :     0.067896
      px      :     0.034828
      py      :     0.013726
 60 C s       :     2.767253  s :     2.767253
      pz      :     1.002122  p :     3.033471
      px      :     1.017701
      py      :     1.013648
      dz2     :     0.051120  d :     0.386154
      dxz     :     0.094417
      dyz     :     0.100345
      dx2y2   :     0.058823
      dxy     :     0.081449
      f0      :     0.005167  f :     0.040447
      f+1     :     0.005990
      f-1     :     0.006660
      f+2     :     0.006288
      f-2     :     0.006137
      f+3     :     0.004259
      f-3     :     0.005945
 61 C s       :     2.800118  s :     2.800118
      pz      :     0.992411  p :     3.021487
      px      :     1.020743
      py      :     1.008334
      dz2     :     0.091891  d :     0.364799
      dxz     :     0.063722
      dyz     :     0.086943
      dx2y2   :     0.090465
      dxy     :     0.031779
      f0      :     0.005229  f :     0.035637
      f+1     :     0.006482
      f-1     :     0.005531
      f+2     :     0.005765
      f-2     :     0.006092
      f+3     :     0.002660
      f-3     :     0.003878
 62 C s       :     2.767351  s :     2.767351
      pz      :     0.990417  p :     3.035783
      px      :     1.023833
      py      :     1.021533
      dz2     :     0.070523  d :     0.388901
      dxz     :     0.103104
      dyz     :     0.075730
      dx2y2   :     0.073854
      dxy     :     0.065690
      f0      :     0.007489  f :     0.039452
      f+1     :     0.005798
      f-1     :     0.004810
      f+2     :     0.003833
      f-2     :     0.006760
      f+3     :     0.007074
      f-3     :     0.003689
 63 C s       :     2.758541  s :     2.758541
      pz      :     1.009208  p :     3.025914
      px      :     1.003425
      py      :     1.013280
      dz2     :     0.088463  d :     0.414238
      dxz     :     0.058198
      dyz     :     0.104791
      dx2y2   :     0.079139
      dxy     :     0.083646
      f0      :     0.007178  f :     0.043920
      f+1     :     0.008240
      f-1     :     0.005149
      f+2     :     0.006390
      f-2     :     0.005723
      f+3     :     0.004349
      f-3     :     0.006891
 64 C s       :     2.745370  s :     2.745370
      pz      :     1.006469  p :     3.039368
      px      :     1.019025
      py      :     1.013874
      dz2     :     0.099503  d :     0.421418
      dxz     :     0.099820
      dyz     :     0.076996
      dx2y2   :     0.080843
      dxy     :     0.064257
      f0      :     0.008291  f :     0.043071
      f+1     :     0.005659
      f-1     :     0.008068
      f+2     :     0.006446
      f-2     :     0.005440
      f+3     :     0.005480
      f-3     :     0.003687
 65 H s       :     0.826366  s :     0.826366
      pz      :     0.019416  p :     0.067432
      px      :     0.026474
      py      :     0.021542
 66 H s       :     0.821495  s :     0.821495
      pz      :     0.022751  p :     0.061815
      px      :     0.018352
      py      :     0.020712
 67 H s       :     0.825035  s :     0.825035
      pz      :     0.014060  p :     0.054138
      px      :     0.011321
      py      :     0.028756
 68 H s       :     0.818752  s :     0.818752
      pz      :     0.012487  p :     0.059603
      px      :     0.032407
      py      :     0.014709
 69 H s       :     0.819089  s :     0.819089
      pz      :     0.014806  p :     0.058249
      px      :     0.014713
      py      :     0.028730
 70 H s       :     0.820019  s :     0.820019
      pz      :     0.026734  p :     0.068257
      px      :     0.022460
      py      :     0.019064
 71 H s       :     0.819265  s :     0.819265
      pz      :     0.012141  p :     0.057180
      px      :     0.028947
      py      :     0.016091
 72 H s       :     0.818733  s :     0.818733
      pz      :     0.023787  p :     0.062932
      px      :     0.013950
      py      :     0.025195
 73 H s       :     0.816615  s :     0.816615
      pz      :     0.019163  p :     0.067406
      px      :     0.030827
      py      :     0.017416
 74 H s       :     0.815616  s :     0.815616
      pz      :     0.016642  p :     0.068814
      px      :     0.019762
      py      :     0.032410
 75 C s       :     2.773229  s :     2.773229
      pz      :     0.993579  p :     3.023329
      px      :     1.013440
      py      :     1.016311
      dz2     :     0.060474  d :     0.405659
      dxz     :     0.101987
      dyz     :     0.103397
      dx2y2   :     0.068870
      dxy     :     0.070932
      f0      :     0.008698  f :     0.041726
      f+1     :     0.005991
      f-1     :     0.004592
      f+2     :     0.005877
      f-2     :     0.006392
      f+3     :     0.005826
      f-3     :     0.004350
 76 C s       :     2.779951  s :     2.779951
      pz      :     1.005943  p :     3.024213
      px      :     1.016372
      py      :     1.001898
      dz2     :     0.115085  d :     0.401647
      dxz     :     0.080023
      dyz     :     0.075255
      dx2y2   :     0.097680
      dxy     :     0.033604
      f0      :     0.006566  f :     0.040661
      f+1     :     0.007228
      f-1     :     0.008196
      f+2     :     0.004965
      f-2     :     0.007521
      f+3     :     0.001646
      f-3     :     0.004538
 77 C s       :     2.772405  s :     2.772405
      pz      :     1.001036  p :     3.027043
      px      :     1.009864
      py      :     1.016142
      dz2     :     0.061190  d :     0.403674
      dxz     :     0.090968
      dyz     :     0.104548
      dx2y2   :     0.063181
      dxy     :     0.083786
      f0      :     0.006821  f :     0.042401
      f+1     :     0.006636
      f-1     :     0.006412
      f+2     :     0.005253
      f-2     :     0.005832
      f+3     :     0.005490
      f-3     :     0.005956
 78 C s       :     2.759610  s :     2.759610
      pz      :     1.007206  p :     3.026553
      px      :     1.006377
      py      :     1.012969
      dz2     :     0.092982  d :     0.416767
      dxz     :     0.102996
      dyz     :     0.087792
      dx2y2   :     0.082736
      dxy     :     0.050261
      f0      :     0.006374  f :     0.044401
      f+1     :     0.007484
      f-1     :     0.009066
      f+2     :     0.006871
      f-2     :     0.005977
      f+3     :     0.005475
      f-3     :     0.003155
 79 C s       :     2.752402  s :     2.752402
      pz      :     1.004785  p :     3.031562
      px      :     1.017130
      py      :     1.009646
      dz2     :     0.093133  d :     0.413681
      dxz     :     0.077541
      dyz     :     0.103991
      dx2y2   :     0.082175
      dxy     :     0.056841
      f0      :     0.007691  f :     0.044150
      f+1     :     0.010029
      f-1     :     0.005952
      f+2     :     0.005878
      f-2     :     0.005024
      f+3     :     0.004166
      f-3     :     0.005411
 80 H s       :     0.819618  s :     0.819618
      pz      :     0.018384  p :     0.058212
      px      :     0.022930
      py      :     0.016898
 81 H s       :     0.822925  s :     0.822925
      pz      :     0.018514  p :     0.055072
      px      :     0.012441
      py      :     0.024117
 82 H s       :     0.826292  s :     0.826292
      pz      :     0.010087  p :     0.051613
      px      :     0.010427
      py      :     0.031099
 83 H s       :     0.820028  s :     0.820028
      pz      :     0.013228  p :     0.060957
      px      :     0.032333
      py      :     0.015395
 84 H s       :     0.824925  s :     0.824925
      pz      :     0.024600  p :     0.062590
      px      :     0.015957
      py      :     0.022033
 85 H s       :     0.820062  s :     0.820062
      pz      :     0.013894  p :     0.053765
      px      :     0.021910
      py      :     0.017961
 86 H s       :     0.821167  s :     0.821167
      pz      :     0.016670  p :     0.060763
      px      :     0.029846
      py      :     0.014246
 87 H s       :     0.813957  s :     0.813957
      pz      :     0.013960  p :     0.058331
      px      :     0.016096
      py      :     0.028275
 88 H s       :     0.815567  s :     0.815567
      pz      :     0.016279  p :     0.069299
      px      :     0.034985
      py      :     0.018034
 89 H s       :     0.813846  s :     0.813846
      pz      :     0.017203  p :     0.055387
      px      :     0.012669
      py      :     0.025516


                      *****************************
                      * 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      6.1695     6.0000    -0.1695     3.9060     3.9060     0.0000
  1 C      6.1425     6.0000    -0.1425     3.8391     3.8391     0.0000
  2 C      6.2100     6.0000    -0.2100     3.8916     3.8916     0.0000
  3 C      6.1021     6.0000    -0.1021     3.8773     3.8773    -0.0000
  4 C      6.1368     6.0000    -0.1368     3.9291     3.9291    -0.0000
  5 H      0.9156     1.0000     0.0844     0.9723     0.9723     0.0000
  6 H      0.9128     1.0000     0.0872     0.9803     0.9803     0.0000
  7 H      0.9268     1.0000     0.0732     0.9841     0.9841     0.0000
  8 H      0.9218     1.0000     0.0782     0.9775     0.9775     0.0000
  9 H      0.9248     1.0000     0.0752     0.9769     0.9769     0.0000
 10 H      0.9248     1.0000     0.0752     0.9771     0.9771     0.0000
 11 H      0.9341     1.0000     0.0659     0.9793     0.9793    -0.0000
 12 H      0.9293     1.0000     0.0707     0.9770     0.9770    -0.0000
 13 H      0.9181     1.0000     0.0819     0.9756     0.9756     0.0000
 14 H      0.9315     1.0000     0.0685     0.9875     0.9875    -0.0000
 15 C      6.2183     6.0000    -0.2183     3.9451     3.9451     0.0000
 16 C      6.2089     6.0000    -0.2089     3.9117     3.9117     0.0000
 17 C      6.1553     6.0000    -0.1553     3.8607     3.8607     0.0000
 18 C      6.1934     6.0000    -0.1934     3.9447     3.9447    -0.0000
 19 C      5.9905     6.0000     0.0095     3.8180     3.8180     0.0000
 20 H      0.9110     1.0000     0.0890     0.9684     0.9684    -0.0000
 21 H      0.9171     1.0000     0.0829     0.9633     0.9633    -0.0000
 22 H      0.9200     1.0000     0.0800     0.9678     0.9678     0.0000
 23 H      0.8976     1.0000     0.1024     0.9733     0.9733     0.0000
 24 H      0.9301     1.0000     0.0699     0.9648     0.9648     0.0000
 25 H      0.9118     1.0000     0.0882     0.9776     0.9776     0.0000
 26 H      0.9115     1.0000     0.0885     0.9647     0.9647    -0.0000
 27 H      0.9147     1.0000     0.0853     0.9736     0.9736    -0.0000
 28 H      1.0083     1.0000    -0.0083     1.0203     1.0203     0.0000
 29 H      0.9063     1.0000     0.0937     0.9748     0.9748    -0.0000
 30 C      6.1764     6.0000    -0.1764     3.9371     3.9371    -0.0000
 31 C      6.1538     6.0000    -0.1538     3.8961     3.8961    -0.0000
 32 C      6.2399     6.0000    -0.2399     3.8876     3.8876    -0.0000
 33 C      6.0067     6.0000    -0.0067     3.8092     3.8092    -0.0000
 34 C      6.1500     6.0000    -0.1500     3.8876     3.8876     0.0000
 35 H      0.9168     1.0000     0.0832     0.9722     0.9722     0.0000
 36 H      0.9068     1.0000     0.0932     0.9733     0.9733    -0.0000
 37 H      0.9215     1.0000     0.0785     0.9745     0.9745    -0.0000
 38 H      0.9074     1.0000     0.0926     0.9721     0.9721    -0.0000
 39 H      0.9160     1.0000     0.0840     0.9653     0.9653    -0.0000
 40 H      0.9239     1.0000     0.0761     0.9768     0.9768     0.0000
 41 H      0.9791     1.0000     0.0209     1.0398     1.0398    -0.0000
 42 H      0.9940     1.0000     0.0060     1.0183     1.0183    -0.0000
 43 H      0.8972     1.0000     0.1028     0.9728     0.9728     0.0000
 44 H      0.9334     1.0000     0.0666     0.9784     0.9784     0.0000
 45 C      6.1728     6.0000    -0.1728     3.8649     3.8649    -0.0000
 46 C      6.1970     6.0000    -0.1970     3.8900     3.8900     0.0000
 47 C      6.1272     6.0000    -0.1272     3.9006     3.9006     0.0000
 48 C      6.1755     6.0000    -0.1755     3.9355     3.9355     0.0000
 49 C      6.1373     6.0000    -0.1373     3.8429     3.8429     0.0000
 50 H      0.9225     1.0000     0.0775     0.9749     0.9749     0.0000
 51 H      0.9249     1.0000     0.0751     0.9821     0.9821    -0.0000
 52 H      0.9099     1.0000     0.0901     0.9716     0.9716    -0.0000
 53 H      0.9186     1.0000     0.0814     0.9757     0.9757    -0.0000
 54 H      0.9262     1.0000     0.0738     0.9858     0.9858     0.0000
 55 H      0.9109     1.0000     0.0891     0.9730     0.9730     0.0000
 56 H      0.9073     1.0000     0.0927     0.9731     0.9731     0.0000
 57 H      0.9123     1.0000     0.0877     0.9767     0.9767     0.0000
 58 H      0.9275     1.0000     0.0725     0.9822     0.9822     0.0000
 59 H      0.9364     1.0000     0.0636     0.9982     0.9982    -0.0000
 60 C      6.1622     6.0000    -0.1622     3.8866     3.8866    -0.0000
 61 C      6.1956     6.0000    -0.1956     3.8741     3.8741    -0.0000
 62 C      6.1829     6.0000    -0.1829     3.9184     3.9184    -0.0000
 63 C      6.1125     6.0000    -0.1125     3.8653     3.8653    -0.0000
 64 C      6.1484     6.0000    -0.1484     3.8788     3.8788    -0.0000
 65 H      0.9081     1.0000     0.0919     0.9761     0.9761     0.0000
 66 H      0.9236     1.0000     0.0764     0.9753     0.9753    -0.0000
 67 H      0.9118     1.0000     0.0882     0.9730     0.9730     0.0000
 68 H      0.9157     1.0000     0.0843     0.9782     0.9782    -0.0000
 69 H      0.9160     1.0000     0.0840     0.9806     0.9806     0.0000
 70 H      0.9058     1.0000     0.0942     0.9777     0.9777    -0.0000
 71 H      0.9363     1.0000     0.0637     0.9783     0.9783    -0.0000
 72 H      0.9204     1.0000     0.0796     0.9799     0.9799    -0.0000
 73 H      0.9314     1.0000     0.0686     0.9891     0.9891     0.0000
 74 H      0.9230     1.0000     0.0770     0.9753     0.9753     0.0000
 75 C      6.2110     6.0000    -0.2110     3.9000     3.9000    -0.0000
 76 C      6.1629     6.0000    -0.1629     3.8547     3.8547     0.0000
 77 C      6.1692     6.0000    -0.1692     3.8632     3.8632    -0.0000
 78 C      6.1677     6.0000    -0.1677     3.8893     3.8893    -0.0000
 79 C      6.1076     6.0000    -0.1076     3.8786     3.8786    -0.0000
 80 H      0.9171     1.0000     0.0829     0.9721     0.9721    -0.0000
 81 H      0.9095     1.0000     0.0905     0.9742     0.9742    -0.0000
 82 H      0.9137     1.0000     0.0863     0.9745     0.9745     0.0000
 83 H      0.9134     1.0000     0.0866     0.9696     0.9696     0.0000
 84 H      0.9099     1.0000     0.0901     0.9736     0.9736     0.0000
 85 H      0.9223     1.0000     0.0777     0.9721     0.9721     0.0000
 86 H      0.9209     1.0000     0.0791     0.9729     0.9729     0.0000
 87 H      0.9110     1.0000     0.0890     0.9733     0.9733    -0.0000
 88 H      0.9235     1.0000     0.0765     0.9930     0.9930    -0.0000
 89 H      0.9218     1.0000     0.0782     0.9783     0.9783    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9478 B(  0-C ,  4-C ) :   0.9881 B(  0-C ,  5-H ) :   0.9929 
B(  0-C ,  6-H ) :   0.9965 B(  1-C ,  2-C ) :   0.9591 B(  1-C ,  7-H ) :   0.9948 
B(  1-C ,  8-H ) :   0.9949 B(  2-C ,  3-C ) :   0.9575 B(  2-C ,  9-H ) :   0.9969 
B(  2-C , 10-H ) :   0.9988 B(  3-C ,  4-C ) :   0.9762 B(  3-C , 11-H ) :   0.9968 
B(  3-C , 12-H ) :   1.0027 B(  4-C , 13-H ) :   0.9910 B(  4-C , 14-H ) :   1.0010 
B( 15-C , 16-C ) :   1.0013 B( 15-C , 19-C ) :   0.9599 B( 15-C , 20-H ) :   1.0000 
B( 15-C , 21-H ) :   1.0023 B( 16-C , 17-C ) :   0.9368 B( 16-C , 22-H ) :   0.9969 
B( 16-C , 23-H ) :   0.9956 B( 17-C , 18-C ) :   0.9755 B( 17-C , 24-H ) :   0.9986 
B( 17-C , 25-H ) :   1.0017 B( 18-C , 19-C ) :   0.9760 B( 18-C , 26-H ) :   1.0082 
B( 18-C , 27-H ) :   0.9866 B( 19-C , 28-H ) :   0.9885 B( 19-C , 29-H ) :   0.9909 
B( 30-C , 31-C ) :   0.9845 B( 30-C , 34-C ) :   0.9731 B( 30-C , 35-H ) :   0.9968 
B( 30-C , 36-H ) :   0.9880 B( 31-C , 32-C ) :   0.9627 B( 31-C , 37-H ) :   0.9992 
B( 31-C , 38-H ) :   0.9883 B( 32-C , 33-C ) :   0.9334 B( 32-C , 39-H ) :   0.9990 
B( 32-C , 40-H ) :   1.0020 B( 33-C , 34-C ) :   0.9573 B( 33-C , 41-H ) :   1.0032 
B( 33-C , 42-H ) :   0.9875 B( 34-C , 43-H ) :   0.9880 B( 34-C , 44-H ) :   0.9975 
B( 45-C , 46-C ) :   0.9667 B( 45-C , 49-C ) :   0.9568 B( 45-C , 50-H ) :   0.9780 
B( 45-C , 51-H ) :   0.9995 B( 46-C , 47-C ) :   0.9634 B( 46-C , 52-H ) :   1.0029 
B( 46-C , 53-H ) :   0.9951 B( 47-C , 48-C ) :   0.9906 B( 47-C , 54-H ) :   1.0049 
B( 47-C , 55-H ) :   0.9855 B( 48-C , 49-C ) :   0.9618 B( 48-C , 56-H ) :   0.9988 
B( 48-C , 57-H ) :   0.9916 B( 49-C , 58-H ) :   1.0068 B( 49-C , 59-H ) :   0.9950 
B( 60-C , 61-C ) :   0.9604 B( 60-C , 64-C ) :   0.9669 B( 60-C , 65-H ) :   0.9931 
B( 60-C , 66-H ) :   0.9952 B( 61-C , 62-C ) :   0.9673 B( 61-C , 67-H ) :   0.9910 
B( 61-C , 68-H ) :   0.9975 B( 62-C , 63-C ) :   0.9714 B( 62-C , 69-H ) :   0.9989 
B( 62-C , 70-H ) :   0.9928 B( 63-C , 64-C ) :   0.9491 B( 63-C , 71-H ) :   0.9999 
B( 63-C , 72-H ) :   0.9922 B( 64-C , 73-H ) :   1.0045 B( 64-C , 74-H ) :   0.9951 
B( 75-C , 76-C ) :   0.9608 B( 75-C , 79-C ) :   0.9643 B( 75-C , 80-H ) :   1.0020 
B( 75-C , 81-H ) :   0.9880 B( 76-C , 77-C ) :   0.9571 B( 76-C , 82-H ) :   0.9860 
B( 76-C , 83-H ) :   0.9964 B( 77-C , 78-C ) :   0.9494 B( 77-C , 84-H ) :   0.9894 
B( 77-C , 85-H ) :   0.9979 B( 78-C , 79-C ) :   0.9707 B( 78-C , 86-H ) :   0.9972 
B( 78-C , 87-H ) :   0.9927 B( 79-C , 88-H ) :   0.9992 B( 79-C , 89-H ) :   0.9906 


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

Total SCF time: 0 days 0 hours 4 min 10 sec 

Total time                  ....     250.441 sec
Sum of individual times     ....     246.447 sec  ( 98.4%)

Fock matrix formation       ....     232.052 sec  ( 92.7%)
  Split-RI-J                ....      21.728 sec  (  9.4% of F)
  Chain of spheres X        ....     209.408 sec  ( 90.2% of F)
Diagonalization             ....       2.124 sec  (  0.8%)
Density matrix formation    ....       0.371 sec  (  0.1%)
Population analysis         ....       0.535 sec  (  0.2%)
Initial guess               ....       2.070 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.701 sec  (  0.7%)
SOSCF solution              ....       1.921 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 301.7 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.129 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.902 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 (    1.861 sec)
  Aux angular momentum 1               ... done (    2.799 sec)
  Aux angular momentum 2               ... done (    2.973 sec)
  Aux angular momentum 3               ... done (    1.986 sec)
  Aux angular momentum 4               ... done (    0.900 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.854 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 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     0.898 sec

IA-Transformation
Memory available                       ... 4223 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     6.551 sec

  Phase 2 completed in     8.134 sec
RI-Integral transformation completed in    18.996 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 =  1263.372 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.078856362 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                  ...    24019
Total number of batches                      ...      414
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4101.4 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6321e-01 (   9.5 sec)
     CP-SCF ITERATION   1:   3.4418e-02 (   9.6 sec)
     CP-SCF ITERATION   2:   7.5287e-03 (   9.7 sec)
     CP-SCF ITERATION   3:   1.5482e-03 (   9.8 sec)
     CP-SCF ITERATION   4:   4.7550e-04 (   9.8 sec)
     CP-SCF ITERATION   5:   9.2828e-05 (   9.7 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                  ...   401326
Total number of batches                      ...     6320
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4459
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 :   -0.177737
   1 C :   -0.149160
   2 C :   -0.218137
   3 C :   -0.110092
   4 C :   -0.144214
   5 H :    0.088152
   6 H :    0.091043
   7 H :    0.076755
   8 H :    0.082165
   9 H :    0.079078
  10 H :    0.079073
  11 H :    0.069835
  12 H :    0.074706
  13 H :    0.085653
  14 H :    0.072329
  15 C :   -0.225713
  16 C :   -0.217583
  17 C :   -0.163583
  18 C :   -0.202034
  19 C :    0.001377
  20 H :    0.093034
  21 H :    0.086934
  22 H :    0.084026
  23 H :    0.106349
  24 H :    0.074232
  25 H :    0.092791
  26 H :    0.092453
  27 H :    0.089582
  28 H :   -0.004979
  29 H :    0.097739
  30 C :   -0.184205
  31 C :   -0.160941
  32 C :   -0.248468
  33 C :   -0.012249
  34 C :   -0.158247
  35 H :    0.086964
  36 H :    0.096895
  37 H :    0.082292
  38 H :    0.096444
  39 H :    0.087827
  40 H :    0.080207
  41 H :    0.024516
  42 H :    0.008569
  43 H :    0.106750
  44 H :    0.071022
  45 C :   -0.180094
  46 C :   -0.205364
  47 C :   -0.135425
  48 C :   -0.183770
  49 C :   -0.144861
  50 H :    0.081406
  51 H :    0.079619
  52 H :    0.094312
  53 H :    0.085198
  54 H :    0.077736
  55 H :    0.092741
  56 H :    0.096811
  57 H :    0.091456
  58 H :    0.076924
  59 H :    0.066920
  60 C :   -0.169812
  61 C :   -0.202693
  62 C :   -0.190650
  63 C :   -0.120508
  64 C :   -0.156996
  65 H :    0.095836
  66 H :    0.080129
  67 H :    0.091859
  68 H :    0.087963
  69 H :    0.087877
  70 H :    0.098060
  71 H :    0.067454
  72 H :    0.084040
  73 H :    0.072462
  74 H :    0.081308
  75 C :   -0.218650
  76 C :   -0.171095
  77 C :   -0.178088
  78 C :   -0.175456
  79 C :   -0.115084
  80 H :    0.086774
  81 H :    0.094190
  82 H :    0.090025
  83 H :    0.090944
  84 H :    0.094229
  85 H :    0.082038
  86 H :    0.082979
  87 H :    0.093185
  88 H :    0.080237
  89 H :    0.082383
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.239687
   1 C :   -0.233011
   2 C :   -0.256600
   3 C :   -0.254697
   4 C :   -0.238558
   5 H :    0.132629
   6 H :    0.116072
   7 H :    0.124239
   8 H :    0.124646
   9 H :    0.120491
  10 H :    0.119056
  11 H :    0.124811
  12 H :    0.121055
  13 H :    0.124165
  14 H :    0.119686
  15 C :   -0.267156
  16 C :   -0.235704
  17 C :   -0.238037
  18 C :   -0.258531
  19 C :   -0.240083
  20 H :    0.133557
  21 H :    0.121280
  22 H :    0.113364
  23 H :    0.117796
  24 H :    0.124784
  25 H :    0.114251
  26 H :    0.118015
  27 H :    0.127071
  28 H :    0.128234
  29 H :    0.127333
  30 C :   -0.243631
  31 C :   -0.254381
  32 C :   -0.256398
  33 C :   -0.254110
  34 C :   -0.253245
  35 H :    0.123624
  36 H :    0.127812
  37 H :    0.130673
  38 H :    0.126119
  39 H :    0.125781
  40 H :    0.124412
  41 H :    0.132576
  42 H :    0.129586
  43 H :    0.121701
  44 H :    0.142589
  45 C :   -0.229767
  46 C :   -0.248805
  47 C :   -0.235752
  48 C :   -0.242961
  49 C :   -0.248942
  50 H :    0.111664
  51 H :    0.127281
  52 H :    0.115720
  53 H :    0.116110
  54 H :    0.112173
  55 H :    0.126579
  56 H :    0.124898
  57 H :    0.126232
  58 H :    0.123658
  59 H :    0.117366
  60 C :   -0.230658
  61 C :   -0.226446
  62 C :   -0.234621
  63 C :   -0.245766
  64 C :   -0.252001
  65 H :    0.108012
  66 H :    0.118320
  67 H :    0.122689
  68 H :    0.123395
  69 H :    0.124346
  70 H :    0.113476
  71 H :    0.125109
  72 H :    0.120033
  73 H :    0.117564
  74 H :    0.117115
  75 C :   -0.247525
  76 C :   -0.250177
  77 C :   -0.249073
  78 C :   -0.250495
  79 C :   -0.244602
  80 H :    0.123779
  81 H :    0.123778
  82 H :    0.123865
  83 H :    0.120709
  84 H :    0.114290
  85 H :    0.127781
  86 H :    0.119624
  87 H :    0.129328
  88 H :    0.116737
  89 H :    0.132377

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.765302  s :     2.765302
      pz      :     1.001952  p :     2.995484
      px      :     0.987931
      py      :     1.005601
      dz2     :     0.088579  d :     0.430848
      dxz     :     0.080111
      dyz     :     0.105060
      dx2y2   :     0.111229
      dxy     :     0.045868
      f0      :     0.009083  f :     0.048053
      f+1     :     0.005754
      f-1     :     0.006797
      f+2     :     0.006882
      f-2     :     0.008893
      f+3     :     0.006232
      f-3     :     0.004412
  1 C s       :     2.772251  s :     2.772251
      pz      :     0.996434  p :     2.999484
      px      :     1.011344
      py      :     0.991706
      dz2     :     0.109519  d :     0.415843
      dxz     :     0.079265
      dyz     :     0.064147
      dx2y2   :     0.062562
      dxy     :     0.100349
      f0      :     0.006826  f :     0.045433
      f+1     :     0.007191
      f-1     :     0.006836
      f+2     :     0.006749
      f-2     :     0.005090
      f+3     :     0.005781
      f-3     :     0.006960
  2 C s       :     2.751387  s :     2.751387
      pz      :     1.017100  p :     3.002772
      px      :     0.998390
      py      :     0.987283
      dz2     :     0.101274  d :     0.450502
      dxz     :     0.056505
      dyz     :     0.118917
      dx2y2   :     0.107476
      dxy     :     0.066329
      f0      :     0.007485  f :     0.051938
      f+1     :     0.008591
      f-1     :     0.008469
      f+2     :     0.005946
      f-2     :     0.008730
      f+3     :     0.007445
      f-3     :     0.005272
  3 C s       :     2.738249  s :     2.738249
      pz      :     1.005289  p :     2.991828
      px      :     0.993474
      py      :     0.993065
      dz2     :     0.099436  d :     0.468521
      dxz     :     0.109578
      dyz     :     0.098286
      dx2y2   :     0.066068
      dxy     :     0.095154
      f0      :     0.011377  f :     0.056099
      f+1     :     0.005391
      f-1     :     0.009547
      f+2     :     0.011482
      f-2     :     0.006678
      f+3     :     0.006748
      f-3     :     0.004876
  4 C s       :     2.747390  s :     2.747390
      pz      :     0.994614  p :     3.000098
      px      :     1.009505
      py      :     0.995980
      dz2     :     0.084368  d :     0.439815
      dxz     :     0.087207
      dyz     :     0.095060
      dx2y2   :     0.076069
      dxy     :     0.097112
      f0      :     0.004785  f :     0.051254
      f+1     :     0.007392
      f-1     :     0.010118
      f+2     :     0.007529
      f-2     :     0.007144
      f+3     :     0.004348
      f-3     :     0.009938
  5 H s       :     0.813457  s :     0.813457
      pz      :     0.012351  p :     0.053915
      px      :     0.030657
      py      :     0.010907
  6 H s       :     0.812834  s :     0.812834
      pz      :     0.020705  p :     0.071094
      px      :     0.016978
      py      :     0.033412
  7 H s       :     0.808810  s :     0.808810
      pz      :     0.014410  p :     0.066950
      px      :     0.026076
      py      :     0.026464
  8 H s       :     0.811914  s :     0.811914
      pz      :     0.032186  p :     0.063441
      px      :     0.017088
      py      :     0.014166
  9 H s       :     0.813882  s :     0.813882
      pz      :     0.014907  p :     0.065627
      px      :     0.036538
      py      :     0.014182
 10 H s       :     0.812666  s :     0.812666
      pz      :     0.027575  p :     0.068278
      px      :     0.017212
      py      :     0.023491
 11 H s       :     0.807706  s :     0.807706
      pz      :     0.021889  p :     0.067482
      px      :     0.029329
      py      :     0.016264
 12 H s       :     0.809308  s :     0.809308
      pz      :     0.017656  p :     0.069637
      px      :     0.022798
      py      :     0.029183
 13 H s       :     0.809576  s :     0.809576
      pz      :     0.029737  p :     0.066259
      px      :     0.021934
      py      :     0.014588
 14 H s       :     0.806753  s :     0.806753
      pz      :     0.018200  p :     0.073561
      px      :     0.031298
      py      :     0.024063
 15 C s       :     2.748669  s :     2.748669
      pz      :     1.007320  p :     2.999975
      px      :     1.004414
      py      :     0.988241
      dz2     :     0.108042  d :     0.465708
      dxz     :     0.077561
      dyz     :     0.076558
      dx2y2   :     0.082291
      dxy     :     0.121256
      f0      :     0.006335  f :     0.052803
      f+1     :     0.008200
      f-1     :     0.006942
      f+2     :     0.006764
      f-2     :     0.007720
      f+3     :     0.007590
      f-3     :     0.009250
 16 C s       :     2.764940  s :     2.764940
      pz      :     1.000039  p :     3.007716
      px      :     1.006656
      py      :     1.001021
      dz2     :     0.086527  d :     0.416943
      dxz     :     0.037756
      dyz     :     0.103415
      dx2y2   :     0.110346
      dxy     :     0.078898
      f0      :     0.005045  f :     0.046104
      f+1     :     0.004792
      f-1     :     0.007078
      f+2     :     0.004792
      f-2     :     0.008636
      f+3     :     0.008008
      f-3     :     0.007753
 17 C s       :     2.770239  s :     2.770239
      pz      :     1.001440  p :     2.995634
      px      :     1.010638
      py      :     0.983556
      dz2     :     0.059491  d :     0.425414
      dxz     :     0.091481
      dyz     :     0.106279
      dx2y2   :     0.068623
      dxy     :     0.099540
      f0      :     0.006532  f :     0.046750
      f+1     :     0.006758
      f-1     :     0.006134
      f+2     :     0.005875
      f-2     :     0.007187
      f+3     :     0.008668
      f-3     :     0.005596
 18 C s       :     2.750190  s :     2.750190
      pz      :     0.997632  p :     3.005019
      px      :     1.008521
      py      :     0.998865
      dz2     :     0.120187  d :     0.451402
      dxz     :     0.046362
      dyz     :     0.079704
      dx2y2   :     0.101605
      dxy     :     0.103545
      f0      :     0.005391  f :     0.051920
      f+1     :     0.005950
      f-1     :     0.006837
      f+2     :     0.009358
      f-2     :     0.008241
      f+3     :     0.007097
      f-3     :     0.009047
 19 C s       :     2.757026  s :     2.757026
      pz      :     1.011715  p :     2.996042
      px      :     0.997148
      py      :     0.987178
      dz2     :     0.069442  d :     0.437484
      dxz     :     0.076635
      dyz     :     0.107848
      dx2y2   :     0.113674
      dxy     :     0.069886
      f0      :     0.007722  f :     0.049531
      f+1     :     0.005380
      f-1     :     0.006724
      f+2     :     0.007338
      f-2     :     0.006895
      f+3     :     0.008488
      f-3     :     0.006985
 20 H s       :     0.810138  s :     0.810138
      pz      :     0.012389  p :     0.056305
      px      :     0.020314
      py      :     0.023602
 21 H s       :     0.807709  s :     0.807709
      pz      :     0.034806  p :     0.071011
      px      :     0.018498
      py      :     0.017707
 22 H s       :     0.816680  s :     0.816680
      pz      :     0.034140  p :     0.069956
      px      :     0.016492
      py      :     0.019324
 23 H s       :     0.815090  s :     0.815090
      pz      :     0.015407  p :     0.067114
      px      :     0.037650
      py      :     0.014058
 24 H s       :     0.817255  s :     0.817255
      pz      :     0.017352  p :     0.057961
      px      :     0.017248
      py      :     0.023360
 25 H s       :     0.814827  s :     0.814827
      pz      :     0.026059  p :     0.070923
      px      :     0.023377
      py      :     0.021487
 26 H s       :     0.811750  s :     0.811750
      pz      :     0.016346  p :     0.070235
      px      :     0.034315
      py      :     0.019574
 27 H s       :     0.811138  s :     0.811138
      pz      :     0.034253  p :     0.061791
      px      :     0.014430
      py      :     0.013109
 28 H s       :     0.807948  s :     0.807948
      pz      :     0.016967  p :     0.063818
      px      :     0.032916
      py      :     0.013935
 29 H s       :     0.807644  s :     0.807644
      pz      :     0.022263  p :     0.065023
      px      :     0.015414
      py      :     0.027346
 30 C s       :     2.778554  s :     2.778554
      pz      :     0.982471  p :     2.993527
      px      :     1.012082
      py      :     0.998974
      dz2     :     0.072229  d :     0.425177
      dxz     :     0.097498
      dyz     :     0.104935
      dx2y2   :     0.078288
      dxy     :     0.072227
      f0      :     0.007081  f :     0.046374
      f+1     :     0.004945
      f-1     :     0.009483
      f+2     :     0.005779
      f-2     :     0.007122
      f+3     :     0.004182
      f-3     :     0.007783
 31 C s       :     2.779187  s :     2.779187
      pz      :     1.005194  p :     2.996677
      px      :     1.002294
      py      :     0.989189
      dz2     :     0.109084  d :     0.431008
      dxz     :     0.079564
      dyz     :     0.091771
      dx2y2   :     0.094391
      dxy     :     0.056198
      f0      :     0.007277  f :     0.047509
      f+1     :     0.008563
      f-1     :     0.011243
      f+2     :     0.005834
      f-2     :     0.004562
      f+3     :     0.006448
      f-3     :     0.003581
 32 C s       :     2.785243  s :     2.785243
      pz      :     0.997045  p :     2.986613
      px      :     1.004269
      py      :     0.985298
      dz2     :     0.091569  d :     0.438316
      dxz     :     0.084762
      dyz     :     0.109418
      dx2y2   :     0.082445
      dxy     :     0.070121
      f0      :     0.008687  f :     0.046227
      f+1     :     0.007612
      f-1     :     0.008463
      f+2     :     0.005592
      f-2     :     0.005898
      f+3     :     0.005718
      f-3     :     0.004257
 33 C s       :     2.762646  s :     2.762646
      pz      :     0.998443  p :     3.007726
      px      :     1.011360
      py      :     0.997924
      dz2     :     0.084040  d :     0.435374
      dxz     :     0.113801
      dyz     :     0.091008
      dx2y2   :     0.068513
      dxy     :     0.078012
      f0      :     0.010155  f :     0.048364
      f+1     :     0.005518
      f-1     :     0.007801
      f+2     :     0.007431
      f-2     :     0.005616
      f+3     :     0.004230
      f-3     :     0.007614
 34 C s       :     2.766288  s :     2.766288
      pz      :     1.007591  p :     2.993584
      px      :     0.990577
      py      :     0.995416
      dz2     :     0.126865  d :     0.443982
      dxz     :     0.072441
      dyz     :     0.100933
      dx2y2   :     0.103373
      dxy     :     0.040371
      f0      :     0.008389  f :     0.049392
      f+1     :     0.008848
      f-1     :     0.009380
      f+2     :     0.006628
      f-2     :     0.008130
      f+3     :     0.005771
      f-3     :     0.002245
 35 H s       :     0.811336  s :     0.811336
      pz      :     0.017174  p :     0.065039
      px      :     0.032062
      py      :     0.015803
 36 H s       :     0.815784  s :     0.815784
      pz      :     0.024592  p :     0.056404
      px      :     0.018010
      py      :     0.013802
 37 H s       :     0.808769  s :     0.808769
      pz      :     0.014538  p :     0.060558
      px      :     0.033910
      py      :     0.012109
 38 H s       :     0.814597  s :     0.814597
      pz      :     0.012907  p :     0.059285
      px      :     0.015440
      py      :     0.030937
 39 H s       :     0.818484  s :     0.818484
      pz      :     0.013118  p :     0.055735
      px      :     0.030650
      py      :     0.011967
 40 H s       :     0.814881  s :     0.814881
      pz      :     0.016744  p :     0.060708
      px      :     0.017522
      py      :     0.026441
 41 H s       :     0.802252  s :     0.802252
      pz      :     0.017715  p :     0.065173
      px      :     0.028424
      py      :     0.019033
 42 H s       :     0.805019  s :     0.805019
      pz      :     0.026356  p :     0.065395
      px      :     0.024695
      py      :     0.014344
 43 H s       :     0.812864  s :     0.812864
      pz      :     0.013575  p :     0.065435
      px      :     0.016332
      py      :     0.035528
 44 H s       :     0.802581  s :     0.802581
      pz      :     0.011253  p :     0.054831
      px      :     0.032408
      py      :     0.011170
 45 C s       :     2.769535  s :     2.769535
      pz      :     0.999862  p :     3.009373
      px      :     1.005200
      py      :     1.004311
      dz2     :     0.070178  d :     0.405119
      dxz     :     0.090064
      dyz     :     0.084534
      dx2y2   :     0.062105
      dxy     :     0.098238
      f0      :     0.005420  f :     0.045740
      f+1     :     0.007984
      f-1     :     0.005768
      f+2     :     0.005285
      f-2     :     0.008236
      f+3     :     0.006280
      f-3     :     0.006767
 46 C s       :     2.760262  s :     2.760262
      pz      :     1.002201  p :     3.012606
      px      :     1.010064
      py      :     1.000341
      dz2     :     0.097437  d :     0.429521
      dxz     :     0.058342
      dyz     :     0.103687
      dx2y2   :     0.094247
      dxy     :     0.075807
      f0      :     0.006162  f :     0.046416
      f+1     :     0.006173
      f-1     :     0.007804
      f+2     :     0.004712
      f-2     :     0.008470
      f+3     :     0.005469
      f-3     :     0.007627
 47 C s       :     2.771262  s :     2.771262
      pz      :     1.004887  p :     3.001552
      px      :     1.009347
      py      :     0.987318
      dz2     :     0.082786  d :     0.416717
      dxz     :     0.092887
      dyz     :     0.083859
      dx2y2   :     0.098953
      dxy     :     0.058232
      f0      :     0.008438  f :     0.046221
      f+1     :     0.004395
      f-1     :     0.007231
      f+2     :     0.008422
      f-2     :     0.007400
      f+3     :     0.005968
      f-3     :     0.004367
 48 C s       :     2.776968  s :     2.776968
      pz      :     0.997508  p :     2.994222
      px      :     0.998188
      py      :     0.998527
      dz2     :     0.068065  d :     0.425856
      dxz     :     0.101267
      dyz     :     0.092442
      dx2y2   :     0.063210
      dxy     :     0.100871
      f0      :     0.004949  f :     0.045914
      f+1     :     0.007388
      f-1     :     0.007316
      f+2     :     0.007288
      f-2     :     0.006414
      f+3     :     0.005582
      f-3     :     0.006977
 49 C s       :     2.767702  s :     2.767702
      pz      :     1.000960  p :     3.010291
      px      :     1.008476
      py      :     1.000854
      dz2     :     0.067903  d :     0.424575
      dxz     :     0.087892
      dyz     :     0.106533
      dx2y2   :     0.100979
      dxy     :     0.061268
      f0      :     0.007215  f :     0.046374
      f+1     :     0.006062
      f-1     :     0.005853
      f+2     :     0.008427
      f-2     :     0.007008
      f+3     :     0.006145
      f-3     :     0.005663
 50 H s       :     0.814192  s :     0.814192
      pz      :     0.033487  p :     0.074144
      px      :     0.022345
      py      :     0.018313
 51 H s       :     0.803118  s :     0.803118
      pz      :     0.022327  p :     0.069601
      px      :     0.022986
      py      :     0.024288
 52 H s       :     0.813799  s :     0.813799
      pz      :     0.016992  p :     0.070481
      px      :     0.035767
      py      :     0.017722
 53 H s       :     0.814386  s :     0.814386
      pz      :     0.032146  p :     0.069504
      px      :     0.018535
      py      :     0.018824
 54 H s       :     0.813961  s :     0.813961
      pz      :     0.021979  p :     0.073866
      px      :     0.034931
      py      :     0.016956
 55 H s       :     0.816657  s :     0.816657
      pz      :     0.011740  p :     0.056764
      px      :     0.013834
      py      :     0.031191
 56 H s       :     0.808799  s :     0.808799
      pz      :     0.027861  p :     0.066302
      px      :     0.022352
      py      :     0.016089
 57 H s       :     0.816501  s :     0.816501
      pz      :     0.014266  p :     0.057267
      px      :     0.020789
      py      :     0.022212
 58 H s       :     0.812453  s :     0.812453
      pz      :     0.021638  p :     0.063889
      px      :     0.014390
      py      :     0.027861
 59 H s       :     0.808929  s :     0.808929
      pz      :     0.020994  p :     0.073705
      px      :     0.037529
      py      :     0.015182
 60 C s       :     2.765531  s :     2.765531
      pz      :     0.993301  p :     3.007119
      px      :     1.009016
      py      :     1.004802
      dz2     :     0.056261  d :     0.411809
      dxz     :     0.099647
      dyz     :     0.105603
      dx2y2   :     0.063728
      dxy     :     0.086569
      f0      :     0.005902  f :     0.046199
      f+1     :     0.006730
      f-1     :     0.007447
      f+2     :     0.007078
      f-2     :     0.007381
      f+3     :     0.004981
      f-3     :     0.006679
 61 C s       :     2.798417  s :     2.798417
      pz      :     0.982739  p :     2.995892
      px      :     1.012706
      py      :     1.000446
      dz2     :     0.096470  d :     0.390890
      dxz     :     0.069252
      dyz     :     0.091990
      dx2y2   :     0.095411
      dxy     :     0.037767
      f0      :     0.006063  f :     0.041247
      f+1     :     0.007387
      f-1     :     0.006321
      f+2     :     0.006623
      f-2     :     0.006838
      f+3     :     0.003388
      f-3     :     0.004628
 62 C s       :     2.765630  s :     2.765630
      pz      :     0.981584  p :     3.009288
      px      :     1.014535
      py      :     1.013169
      dz2     :     0.076066  d :     0.414475
      dxz     :     0.107795
      dyz     :     0.080624
      dx2y2   :     0.078611
      dxy     :     0.071379
      f0      :     0.008267  f :     0.045228
      f+1     :     0.006842
      f-1     :     0.005566
      f+2     :     0.004597
      f-2     :     0.007576
      f+3     :     0.007823
      f-3     :     0.004558
 63 C s       :     2.756811  s :     2.756811
      pz      :     0.999993  p :     2.999401
      px      :     0.994745
      py      :     1.004663
      dz2     :     0.093718  d :     0.439719
      dxz     :     0.063318
      dyz     :     0.109589
      dx2y2   :     0.083954
      dxy     :     0.089140
      f0      :     0.008007  f :     0.049836
      f+1     :     0.009005
      f-1     :     0.006226
      f+2     :     0.007111
      f-2     :     0.006487
      f+3     :     0.005158
      f-3     :     0.007842
 64 C s       :     2.743568  s :     2.743568
      pz      :     0.996648  p :     3.012418
      px      :     1.010294
      py      :     1.005475
      dz2     :     0.104147  d :     0.446965
      dxz     :     0.104637
      dyz     :     0.082273
      dx2y2   :     0.086030
      dxy     :     0.069878
      f0      :     0.009173  f :     0.049050
      f+1     :     0.006475
      f-1     :     0.009001
      f+2     :     0.007299
      f-2     :     0.006369
      f+3     :     0.006245
      f-3     :     0.004487
 65 H s       :     0.819045  s :     0.819045
      pz      :     0.021099  p :     0.072943
      px      :     0.028549
      py      :     0.023295
 66 H s       :     0.814167  s :     0.814167
      pz      :     0.024958  p :     0.067513
      px      :     0.020029
      py      :     0.022525
 67 H s       :     0.817628  s :     0.817628
      pz      :     0.015663  p :     0.059683
      px      :     0.012651
      py      :     0.031369
 68 H s       :     0.811406  s :     0.811406
      pz      :     0.013856  p :     0.065199
      px      :     0.035230
      py      :     0.016113
 69 H s       :     0.811778  s :     0.811778
      pz      :     0.016416  p :     0.063876
      px      :     0.016207
      py      :     0.031254
 70 H s       :     0.812715  s :     0.812715
      pz      :     0.028974  p :     0.073808
      px      :     0.024327
      py      :     0.020508
 71 H s       :     0.811838  s :     0.811838
      pz      :     0.013628  p :     0.063052
      px      :     0.031630
      py      :     0.017794
 72 H s       :     0.811399  s :     0.811399
      pz      :     0.025934  p :     0.068568
      px      :     0.015310
      py      :     0.027323
 73 H s       :     0.809253  s :     0.809253
      pz      :     0.020917  p :     0.073183
      px      :     0.033376
      py      :     0.018890
 74 H s       :     0.808313  s :     0.808313
      pz      :     0.018045  p :     0.074572
      px      :     0.021244
      py      :     0.035282
 75 C s       :     2.771499  s :     2.771499
      pz      :     0.984797  p :     2.997387
      px      :     1.004594
      py      :     1.007997
      dz2     :     0.065997  d :     0.431077
      dxz     :     0.106802
      dyz     :     0.108116
      dx2y2   :     0.073680
      dxy     :     0.076482
      f0      :     0.009443  f :     0.047562
      f+1     :     0.006886
      f-1     :     0.005433
      f+2     :     0.006670
      f-2     :     0.007399
      f+3     :     0.006551
      f-3     :     0.005181
 76 C s       :     2.778209  s :     2.778209
      pz      :     0.995716  p :     2.998293
      px      :     1.008263
      py      :     0.994313
      dz2     :     0.119317  d :     0.427208
      dxz     :     0.085214
      dyz     :     0.080462
      dx2y2   :     0.102561
      dxy     :     0.039654
      f0      :     0.007357  f :     0.046467
      f+1     :     0.008255
      f-1     :     0.009091
      f+2     :     0.005750
      f-2     :     0.008276
      f+3     :     0.002386
      f-3     :     0.005353
 77 C s       :     2.770681  s :     2.770681
      pz      :     0.992199  p :     3.000767
      px      :     1.001193
      py      :     1.007375
      dz2     :     0.066520  d :     0.429388
      dxz     :     0.096049
      dyz     :     0.109600
      dx2y2   :     0.067990
      dxy     :     0.089229
      f0      :     0.007557  f :     0.048236
      f+1     :     0.007399
      f-1     :     0.007284
      f+2     :     0.006019
      f-2     :     0.007036
      f+3     :     0.006225
      f-3     :     0.006717
 78 C s       :     2.757883  s :     2.757883
      pz      :     0.997323  p :     3.000085
      px      :     0.998064
      py      :     1.004698
      dz2     :     0.098260  d :     0.442212
      dxz     :     0.107443
      dyz     :     0.092547
      dx2y2   :     0.087611
      dxy     :     0.056351
      f0      :     0.007555  f :     0.050315
      f+1     :     0.008261
      f-1     :     0.009838
      f+2     :     0.007611
      f-2     :     0.006808
      f+3     :     0.006305
      f-3     :     0.003938
 79 C s       :     2.750660  s :     2.750660
      pz      :     0.995221  p :     3.004814
      px      :     1.008336
      py      :     1.001257
      dz2     :     0.098576  d :     0.439036
      dxz     :     0.082193
      dyz     :     0.108383
      dx2y2   :     0.087104
      dxy     :     0.062780
      f0      :     0.008788  f :     0.050091
      f+1     :     0.010787
      f-1     :     0.006834
      f+2     :     0.006588
      f-2     :     0.005792
      f+3     :     0.004996
      f-3     :     0.006305
 80 H s       :     0.812270  s :     0.812270
      pz      :     0.020320  p :     0.063950
      px      :     0.025089
      py      :     0.018541
 81 H s       :     0.815628  s :     0.815628
      pz      :     0.020447  p :     0.060594
      px      :     0.013864
      py      :     0.026284
 82 H s       :     0.818878  s :     0.818878
      pz      :     0.011498  p :     0.057257
      px      :     0.011806
      py      :     0.033953
 83 H s       :     0.812597  s :     0.812597
      pz      :     0.014629  p :     0.066694
      px      :     0.035206
      py      :     0.016858
 84 H s       :     0.817450  s :     0.817450
      pz      :     0.026802  p :     0.068260
      px      :     0.017509
      py      :     0.023949
 85 H s       :     0.812636  s :     0.812636
      pz      :     0.015622  p :     0.059583
      px      :     0.024119
      py      :     0.019842
 86 H s       :     0.813779  s :     0.813779
      pz      :     0.018413  p :     0.066597
      px      :     0.032526
      py      :     0.015658
 87 H s       :     0.806716  s :     0.806716
      pz      :     0.015507  p :     0.063955
      px      :     0.017607
      py      :     0.030841
 88 H s       :     0.808253  s :     0.808253
      pz      :     0.017759  p :     0.075010
      px      :     0.037709
      py      :     0.019543
 89 H s       :     0.806604  s :     0.806604
      pz      :     0.019058  p :     0.061019
      px      :     0.014051
      py      :     0.027909


                      *****************************
                      * 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      6.1777     6.0000    -0.1777     4.0158     3.6983     0.3175
  1 C      6.1492     6.0000    -0.1492     3.9472     3.6273     0.3199
  2 C      6.2181     6.0000    -0.2181     4.0036     3.6852     0.3184
  3 C      6.1101     6.0000    -0.1101     3.9805     3.6769     0.3036
  4 C      6.1442     6.0000    -0.1442     4.0322     3.7249     0.3073
  5 H      0.9118     1.0000     0.0882     0.9816     0.9263     0.0554
  6 H      0.9090     1.0000     0.0910     0.9892     0.9402     0.0490
  7 H      0.9232     1.0000     0.0768     0.9944     0.9410     0.0533
  8 H      0.9178     1.0000     0.0822     0.9871     0.9341     0.0530
  9 H      0.9209     1.0000     0.0791     0.9865     0.9345     0.0520
 10 H      0.9209     1.0000     0.0791     0.9866     0.9357     0.0509
 11 H      0.9302     1.0000     0.0698     0.9891     0.9386     0.0506
 12 H      0.9253     1.0000     0.0747     0.9868     0.9375     0.0493
 13 H      0.9143     1.0000     0.0857     0.9851     0.9348     0.0503
 14 H      0.9277     1.0000     0.0723     0.9971     0.9477     0.0493
 15 C      6.2257     6.0000    -0.2257     4.0552     3.7360     0.3192
 16 C      6.2176     6.0000    -0.2176     4.0273     3.7004     0.3269
 17 C      6.1636     6.0000    -0.1636     3.9750     3.6456     0.3293
 18 C      6.2020     6.0000    -0.2020     4.0553     3.7350     0.3203
 19 C      5.9986     6.0000     0.0014     3.9193     3.6072     0.3121
 20 H      0.9070     1.0000     0.0930     0.9776     0.9228     0.0548
 21 H      0.9131     1.0000     0.0869     0.9726     0.9215     0.0511
 22 H      0.9160     1.0000     0.0840     0.9771     0.9260     0.0511
 23 H      0.8937     1.0000     0.1063     0.9819     0.9317     0.0502
 24 H      0.9258     1.0000     0.0742     0.9748     0.9177     0.0572
 25 H      0.9072     1.0000     0.0928     0.9862     0.9366     0.0496
 26 H      0.9075     1.0000     0.0925     0.9741     0.9229     0.0512
 27 H      0.9104     1.0000     0.0896     0.9826     0.9308     0.0518
 28 H      1.0050     1.0000    -0.0050     1.0337     0.9738     0.0598
 29 H      0.9023     1.0000     0.0977     0.9834     0.9327     0.0507
 30 C      6.1842     6.0000    -0.1842     4.0448     3.7232     0.3216
 31 C      6.1609     6.0000    -0.1609     4.0023     3.6817     0.3206
 32 C      6.2485     6.0000    -0.2485     4.0056     3.6672     0.3385
 33 C      6.0122     6.0000    -0.0122     3.9081     3.5930     0.3151
 34 C      6.1582     6.0000    -0.1582     3.9987     3.6745     0.3242
 35 H      0.9130     1.0000     0.0870     0.9816     0.9296     0.0519
 36 H      0.9031     1.0000     0.0969     0.9824     0.9283     0.0541
 37 H      0.9177     1.0000     0.0823     0.9842     0.9300     0.0543
 38 H      0.9036     1.0000     0.0964     0.9810     0.9280     0.0530
 39 H      0.9122     1.0000     0.0878     0.9749     0.9174     0.0575
 40 H      0.9198     1.0000     0.0802     0.9863     0.9306     0.0557
 41 H      0.9755     1.0000     0.0245     1.0510     0.9942     0.0568
 42 H      0.9914     1.0000     0.0086     1.0324     0.9715     0.0609
 43 H      0.8932     1.0000     0.1068     0.9814     0.9308     0.0506
 44 H      0.9290     1.0000     0.0710     0.9881     0.9310     0.0572
 45 C      6.1801     6.0000    -0.1801     3.9784     3.6515     0.3269
 46 C      6.2054     6.0000    -0.2054     4.0044     3.6832     0.3212
 47 C      6.1354     6.0000    -0.1354     4.0074     3.6887     0.3187
 48 C      6.1838     6.0000    -0.1838     4.0455     3.7208     0.3247
 49 C      6.1449     6.0000    -0.1449     3.9549     3.6294     0.3255
 50 H      0.9186     1.0000     0.0814     0.9851     0.9341     0.0510
 51 H      0.9204     1.0000     0.0796     0.9913     0.9407     0.0507
 52 H      0.9057     1.0000     0.0943     0.9804     0.9308     0.0496
 53 H      0.9148     1.0000     0.0852     0.9854     0.9342     0.0511
 54 H      0.9223     1.0000     0.0777     0.9951     0.9459     0.0492
 55 H      0.9073     1.0000     0.0927     0.9822     0.9282     0.0540
 56 H      0.9032     1.0000     0.0968     0.9818     0.9313     0.0506
 57 H      0.9085     1.0000     0.0915     0.9860     0.9312     0.0547
 58 H      0.9231     1.0000     0.0769     0.9915     0.9384     0.0531
 59 H      0.9331     1.0000     0.0669     1.0090     0.9557     0.0533
 60 C      6.1698     6.0000    -0.1698     3.9946     3.6772     0.3174
 61 C      6.2027     6.0000    -0.2027     3.9861     3.6545     0.3316
 62 C      6.1907     6.0000    -0.1907     4.0285     3.7099     0.3186
 63 C      6.1205     6.0000    -0.1205     3.9723     3.6576     0.3147
 64 C      6.1570     6.0000    -0.1570     3.9907     3.6751     0.3156
 65 H      0.9042     1.0000     0.0958     0.9849     0.9373     0.0477
 66 H      0.9199     1.0000     0.0801     0.9849     0.9336     0.0514
 67 H      0.9081     1.0000     0.0919     0.9825     0.9283     0.0542
 68 H      0.9120     1.0000     0.0880     0.9879     0.9343     0.0536
 69 H      0.9121     1.0000     0.0879     0.9897     0.9376     0.0521
 70 H      0.9019     1.0000     0.0981     0.9867     0.9384     0.0483
 71 H      0.9325     1.0000     0.0675     0.9887     0.9344     0.0544
 72 H      0.9160     1.0000     0.0840     0.9887     0.9395     0.0493
 73 H      0.9275     1.0000     0.0725     0.9990     0.9480     0.0510
 74 H      0.9187     1.0000     0.0813     0.9847     0.9358     0.0489
 75 C      6.2187     6.0000    -0.2187     4.0113     3.6884     0.3229
 76 C      6.1711     6.0000    -0.1711     3.9667     3.6418     0.3249
 77 C      6.1781     6.0000    -0.1781     3.9766     3.6508     0.3258
 78 C      6.1755     6.0000    -0.1755     3.9985     3.6808     0.3177
 79 C      6.1151     6.0000    -0.1151     3.9837     3.6736     0.3100
 80 H      0.9132     1.0000     0.0868     0.9815     0.9291     0.0523
 81 H      0.9058     1.0000     0.0942     0.9833     0.9301     0.0532
 82 H      0.9100     1.0000     0.0900     0.9840     0.9290     0.0550
 83 H      0.9091     1.0000     0.0909     0.9785     0.9279     0.0506
 84 H      0.9058     1.0000     0.0942     0.9823     0.9321     0.0501
 85 H      0.9180     1.0000     0.0820     0.9815     0.9280     0.0535
 86 H      0.9170     1.0000     0.0830     0.9826     0.9303     0.0523
 87 H      0.9068     1.0000     0.0932     0.9823     0.9310     0.0513
 88 H      0.9198     1.0000     0.0802     1.0024     0.9532     0.0492
 89 H      0.9176     1.0000     0.0824     0.9876     0.9352     0.0524

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8873 B(  0-C ,  4-C ) :   0.9280 B(  0-C ,  5-H ) :   0.9485 
B(  0-C ,  6-H ) :   0.9577 B(  1-C ,  2-C ) :   0.8954 B(  1-C ,  7-H ) :   0.9527 
B(  1-C ,  8-H ) :   0.9526 B(  2-C ,  3-C ) :   0.8996 B(  2-C ,  9-H ) :   0.9556 
B(  2-C , 10-H ) :   0.9585 B(  3-C ,  4-C ) :   0.9140 B(  3-C , 11-H ) :   0.9571 
B(  3-C , 12-H ) :   0.9641 B(  4-C , 13-H ) :   0.9514 B(  4-C , 14-H ) :   0.9624 
B( 15-C , 16-C ) :   0.9401 B( 15-C , 19-C ) :   0.8999 B( 15-C , 20-H ) :   0.9554 
B( 15-C , 21-H ) :   0.9611 B( 16-C , 17-C ) :   0.8718 B( 16-C , 22-H ) :   0.9558 
B( 16-C , 23-H ) :   0.9553 B( 17-C , 18-C ) :   0.9150 B( 17-C , 24-H ) :   0.9517 
B( 17-C , 25-H ) :   0.9616 B( 18-C , 19-C ) :   0.9131 B( 18-C , 26-H ) :   0.9668 
B( 18-C , 27-H ) :   0.9453 B( 19-C , 28-H ) :   0.9438 B( 19-C , 29-H ) :   0.9495 
B( 30-C , 31-C ) :   0.9219 B( 30-C , 34-C ) :   0.9106 B( 30-C , 35-H ) :   0.9553 
B( 30-C , 36-H ) :   0.9446 B( 31-C , 32-C ) :   0.9000 B( 31-C , 37-H ) :   0.9558 
B( 31-C , 38-H ) :   0.9457 B( 32-C , 33-C ) :   0.8703 B( 32-C , 39-H ) :   0.9522 
B( 32-C , 40-H ) :   0.9570 B( 33-C , 34-C ) :   0.8974 B( 33-C , 41-H ) :   0.9588 
B( 33-C , 42-H ) :   0.9420 B( 34-C , 43-H ) :   0.9474 B( 34-C , 44-H ) :   0.9511 
B( 45-C , 46-C ) :   0.9032 B( 45-C , 49-C ) :   0.8907 B( 45-C , 50-H ) :   0.9384 
B( 45-C , 51-H ) :   0.9587 B( 46-C , 47-C ) :   0.9023 B( 46-C , 52-H ) :   0.9630 
B( 46-C , 53-H ) :   0.9547 B( 47-C , 48-C ) :   0.9254 B( 47-C , 54-H ) :   0.9661 
B( 47-C , 55-H ) :   0.9422 B( 48-C , 49-C ) :   0.9010 B( 48-C , 56-H ) :   0.9580 
B( 48-C , 57-H ) :   0.9476 B( 49-C , 58-H ) :   0.9641 B( 49-C , 59-H ) :   0.9536 
B( 60-C , 61-C ) :   0.8937 B( 60-C , 64-C ) :   0.9057 B( 60-C , 65-H ) :   0.9557 
B( 60-C , 66-H ) :   0.9546 B( 61-C , 62-C ) :   0.9033 B( 61-C , 67-H ) :   0.9475 
B( 61-C , 68-H ) :   0.9548 B( 62-C , 63-C ) :   0.9107 B( 62-C , 69-H ) :   0.9570 
B( 62-C , 70-H ) :   0.9547 B( 63-C , 64-C ) :   0.8881 B( 63-C , 71-H ) :   0.9567 
B( 63-C , 72-H ) :   0.9532 B( 64-C , 73-H ) :   0.9645 B( 64-C , 74-H ) :   0.9565 
B( 75-C , 76-C ) :   0.8982 B( 75-C , 79-C ) :   0.9034 B( 75-C , 80-H ) :   0.9600 
B( 75-C , 81-H ) :   0.9455 B( 76-C , 77-C ) :   0.8941 B( 76-C , 82-H ) :   0.9419 
B( 76-C , 83-H ) :   0.9557 B( 77-C , 78-C ) :   0.8872 B( 77-C , 84-H ) :   0.9493 
B( 77-C , 85-H ) :   0.9546 B( 78-C , 79-C ) :   0.9106 B( 78-C , 86-H ) :   0.9557 
B( 78-C , 87-H ) :   0.9518 B( 79-C , 88-H ) :   0.9604 B( 79-C , 89-H ) :   0.9490 



                *******************************************
                * 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 :   -0.224861
   1 C :   -0.203195
   2 C :   -0.267992
   3 C :   -0.169176
   4 C :   -0.200158
   5 H :    0.111197
   6 H :    0.116417
   7 H :    0.105623
   8 H :    0.107099
   9 H :    0.108082
  10 H :    0.108047
  11 H :    0.098522
  12 H :    0.100494
  13 H :    0.109628
  14 H :    0.100555
  15 C :   -0.262252
  16 C :   -0.270302
  17 C :   -0.223436
  18 C :   -0.250274
  19 C :   -0.077067
  20 H :    0.119305
  21 H :    0.113913
  22 H :    0.112772
  23 H :    0.129934
  24 H :    0.102801
  25 H :    0.120421
  26 H :    0.123766
  27 H :    0.111721
  28 H :    0.031919
  29 H :    0.121522
  30 C :   -0.228841
  31 C :   -0.204683
  32 C :   -0.284991
  33 C :   -0.088833
  34 C :   -0.211567
  35 H :    0.111650
  36 H :    0.118406
  37 H :    0.106045
  38 H :    0.118163
  39 H :    0.113081
  40 H :    0.108818
  41 H :    0.062302
  42 H :    0.032495
  43 H :    0.127718
  44 H :    0.098006
  45 C :   -0.222464
  46 C :   -0.253044
  47 C :   -0.190568
  48 C :   -0.224660
  49 C :   -0.207490
  50 H :    0.098222
  51 H :    0.105975
  52 H :    0.121643
  53 H :    0.111610
  54 H :    0.104726
  55 H :    0.114923
  56 H :    0.117391
  57 H :    0.115288
  58 H :    0.104610
  59 H :    0.097615
  60 C :   -0.220301
  61 C :   -0.240436
  62 C :   -0.239996
  63 C :   -0.187801
  64 C :   -0.217774
  65 H :    0.119592
  66 H :    0.107003
  67 H :    0.115269
  68 H :    0.111057
  69 H :    0.116567
  70 H :    0.121642
  71 H :    0.100278
  72 H :    0.107307
  73 H :    0.104785
  74 H :    0.107846
  75 C :   -0.258459
  76 C :   -0.221635
  77 C :   -0.233524
  78 C :   -0.218413
  79 C :   -0.176434
  80 H :    0.113195
  81 H :    0.117478
  82 H :    0.115223
  83 H :    0.113439
  84 H :    0.120813
  85 H :    0.105871
  86 H :    0.109381
  87 H :    0.114507
  88 H :    0.110606
  89 H :    0.106340
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259619
   1 C :   -0.252664
   2 C :   -0.276308
   3 C :   -0.273199
   4 C :   -0.257128
   5 H :    0.145128
   6 H :    0.124874
   7 H :    0.133577
   8 H :    0.134424
   9 H :    0.130231
  10 H :    0.128529
  11 H :    0.134616
  12 H :    0.129994
  13 H :    0.133649
  14 H :    0.128377
  15 C :   -0.286852
  16 C :   -0.255342
  17 C :   -0.257410
  18 C :   -0.278089
  19 C :   -0.259655
  20 H :    0.145478
  21 H :    0.130182
  22 H :    0.122070
  23 H :    0.126782
  24 H :    0.135608
  25 H :    0.123181
  26 H :    0.126458
  27 H :    0.137589
  28 H :    0.138336
  29 H :    0.137130
  30 C :   -0.263848
  31 C :   -0.274316
  32 C :   -0.277160
  33 C :   -0.274253
  34 C :   -0.273885
  35 H :    0.133080
  36 H :    0.139098
  37 H :    0.141219
  38 H :    0.136537
  39 H :    0.137885
  40 H :    0.135004
  41 H :    0.142403
  42 H :    0.138281
  43 H :    0.130606
  44 H :    0.154751
  45 C :   -0.248079
  46 C :   -0.267563
  47 C :   -0.255296
  48 C :   -0.262912
  49 C :   -0.267986
  50 H :    0.118775
  51 H :    0.136164
  52 H :    0.125230
  53 H :    0.125636
  54 H :    0.120672
  55 H :    0.138031
  56 H :    0.134122
  57 H :    0.137834
  58 H :    0.134928
  59 H :    0.125491
  60 C :   -0.249420
  61 C :   -0.245093
  62 C :   -0.253889
  63 C :   -0.265268
  64 C :   -0.270749
  65 H :    0.116245
  66 H :    0.127955
  67 H :    0.133425
  68 H :    0.133506
  69 H :    0.134791
  70 H :    0.121863
  71 H :    0.134885
  72 H :    0.129479
  73 H :    0.126493
  74 H :    0.126251
  75 C :   -0.267627
  76 C :   -0.270495
  77 C :   -0.268909
  78 C :   -0.270334
  79 C :   -0.264564
  80 H :    0.133689
  81 H :    0.134586
  82 H :    0.135302
  83 H :    0.129873
  84 H :    0.123008
  85 H :    0.138878
  86 H :    0.129057
  87 H :    0.138981
  88 H :    0.124403
  89 H :    0.143285

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770679  s :     2.770679
      pz      :     1.006102  p :     3.020215
      px      :     1.001615
      py      :     1.012497
      dz2     :     0.088455  d :     0.420876
      dxz     :     0.077639
      dyz     :     0.101732
      dx2y2   :     0.106930
      dxy     :     0.046120
      f0      :     0.009082  f :     0.047849
      f+1     :     0.005667
      f-1     :     0.006896
      f+2     :     0.006706
      f-2     :     0.008952
      f+3     :     0.006130
      f-3     :     0.004416
  1 C s       :     2.778368  s :     2.778368
      pz      :     1.003506  p :     3.022883
      px      :     1.021197
      py      :     0.998180
      dz2     :     0.106109  d :     0.406213
      dxz     :     0.075535
      dyz     :     0.065575
      dx2y2   :     0.062748
      dxy     :     0.096246
      f0      :     0.006913  f :     0.045200
      f+1     :     0.006928
      f-1     :     0.006787
      f+2     :     0.006726
      f-2     :     0.005187
      f+3     :     0.005654
      f-3     :     0.007006
  2 C s       :     2.756751  s :     2.756751
      pz      :     1.024180  p :     3.026540
      px      :     1.010657
      py      :     0.991703
      dz2     :     0.099147  d :     0.441337
      dxz     :     0.056289
      dyz     :     0.116022
      dx2y2   :     0.104307
      dxy     :     0.065572
      f0      :     0.007624  f :     0.051680
      f+1     :     0.008483
      f-1     :     0.008264
      f+2     :     0.005995
      f-2     :     0.008701
      f+3     :     0.007253
      f-3     :     0.005361
  3 C s       :     2.743135  s :     2.743135
      pz      :     1.009511  p :     3.014747
      px      :     1.003517
      py      :     1.001719
      dz2     :     0.099494  d :     0.459478
      dxz     :     0.106225
      dyz     :     0.096299
      dx2y2   :     0.065712
      dxy     :     0.091748
      f0      :     0.011356  f :     0.055839
      f+1     :     0.005444
      f-1     :     0.009531
      f+2     :     0.011417
      f-2     :     0.006563
      f+3     :     0.006629
      f-3     :     0.004900
  4 C s       :     2.752591  s :     2.752591
      pz      :     1.003178  p :     3.022762
      px      :     1.019428
      py      :     1.000156
      dz2     :     0.083927  d :     0.430735
      dxz     :     0.084293
      dyz     :     0.092252
      dx2y2   :     0.075969
      dxy     :     0.094294
      f0      :     0.004747  f :     0.051040
      f+1     :     0.007262
      f-1     :     0.010228
      f+2     :     0.007506
      f-2     :     0.007068
      f+3     :     0.004410
      f-3     :     0.009818
  5 H s       :     0.799773  s :     0.799773
      pz      :     0.012864  p :     0.055099
      px      :     0.030803
      py      :     0.011432
  6 H s       :     0.802758  s :     0.802758
      pz      :     0.021213  p :     0.072368
      px      :     0.017652
      py      :     0.033503
  7 H s       :     0.798177  s :     0.798177
      pz      :     0.015046  p :     0.068245
      px      :     0.026399
      py      :     0.026800
  8 H s       :     0.800914  s :     0.800914
      pz      :     0.032200  p :     0.064662
      px      :     0.017713
      py      :     0.014750
  9 H s       :     0.802690  s :     0.802690
      pz      :     0.015570  p :     0.067079
      px      :     0.036631
      py      :     0.014878
 10 H s       :     0.801675  s :     0.801675
      pz      :     0.028005  p :     0.069796
      px      :     0.017863
      py      :     0.023927
 11 H s       :     0.796357  s :     0.796357
      pz      :     0.022430  p :     0.069027
      px      :     0.029575
      py      :     0.017023
 12 H s       :     0.798837  s :     0.798837
      pz      :     0.018299  p :     0.071168
      px      :     0.023286
      py      :     0.029583
 13 H s       :     0.798759  s :     0.798759
      pz      :     0.029994  p :     0.067592
      px      :     0.022335
      py      :     0.015264
 14 H s       :     0.796604  s :     0.796604
      pz      :     0.018972  p :     0.075019
      px      :     0.031573
      py      :     0.024473
 15 C s       :     2.754082  s :     2.754082
      pz      :     1.016175  p :     3.024042
      px      :     1.012138
      py      :     0.995728
      dz2     :     0.105312  d :     0.456236
      dxz     :     0.074411
      dyz     :     0.077132
      dx2y2   :     0.082221
      dxy     :     0.117161
      f0      :     0.006351  f :     0.052492
      f+1     :     0.008033
      f-1     :     0.006846
      f+2     :     0.006731
      f-2     :     0.007785
      f+3     :     0.007406
      f-3     :     0.009340
 16 C s       :     2.771147  s :     2.771147
      pz      :     1.010844  p :     3.030919
      px      :     1.016309
      py      :     1.003766
      dz2     :     0.083513  d :     0.407438
      dxz     :     0.037085
      dyz     :     0.101186
      dx2y2   :     0.108004
      dxy     :     0.077649
      f0      :     0.005008  f :     0.045839
      f+1     :     0.004771
      f-1     :     0.006895
      f+2     :     0.004808
      f-2     :     0.008634
      f+3     :     0.007800
      f-3     :     0.007923
 17 C s       :     2.776792  s :     2.776792
      pz      :     1.009200  p :     3.018084
      px      :     1.017875
      py      :     0.991010
      dz2     :     0.061220  d :     0.416078
      dxz     :     0.087091
      dyz     :     0.102261
      dx2y2   :     0.069701
      dxy     :     0.095805
      f0      :     0.006463  f :     0.046456
      f+1     :     0.006775
      f-1     :     0.006169
      f+2     :     0.005950
      f-2     :     0.006843
      f+3     :     0.008646
      f-3     :     0.005610
 18 C s       :     2.755946  s :     2.755946
      pz      :     1.009000  p :     3.028700
      px      :     1.017600
      py      :     1.002101
      dz2     :     0.116192  d :     0.441802
      dxz     :     0.045035
      dyz     :     0.079366
      dx2y2   :     0.099573
      dxy     :     0.101637
      f0      :     0.005150  f :     0.051640
      f+1     :     0.005881
      f-1     :     0.006964
      f+2     :     0.009374
      f-2     :     0.008218
      f+3     :     0.007212
      f-3     :     0.008840
 19 C s       :     2.763154  s :     2.763154
      pz      :     1.020787  p :     3.018886
      px      :     1.006072
      py      :     0.992027
      dz2     :     0.070564  d :     0.428322
      dxz     :     0.072621
      dyz     :     0.104688
      dx2y2   :     0.109338
      dxy     :     0.071111
      f0      :     0.007684  f :     0.049294
      f+1     :     0.005388
      f-1     :     0.006758
      f+2     :     0.007043
      f-2     :     0.006971
      f+3     :     0.008476
      f-3     :     0.006973
 20 H s       :     0.796872  s :     0.796872
      pz      :     0.012955  p :     0.057650
      px      :     0.020771
      py      :     0.023924
 21 H s       :     0.797280  s :     0.797280
      pz      :     0.034930  p :     0.072538
      px      :     0.019230
      py      :     0.018378
 22 H s       :     0.806493  s :     0.806493
      pz      :     0.034307  p :     0.071437
      px      :     0.017183
      py      :     0.019947
 23 H s       :     0.804767  s :     0.804767
      pz      :     0.016057  p :     0.068450
      px      :     0.037637
      py      :     0.014756
 24 H s       :     0.804946  s :     0.804946
      pz      :     0.017889  p :     0.059446
      px      :     0.017808
      py      :     0.023749
 25 H s       :     0.804477  s :     0.804477
      pz      :     0.026436  p :     0.072341
      px      :     0.023878
      py      :     0.022028
 26 H s       :     0.801663  s :     0.801663
      pz      :     0.017131  p :     0.071879
      px      :     0.034528
      py      :     0.020221
 27 H s       :     0.799149  s :     0.799149
      pz      :     0.034404  p :     0.063262
      px      :     0.015068
      py      :     0.013791
 28 H s       :     0.796488  s :     0.796488
      pz      :     0.017623  p :     0.065176
      px      :     0.032987
      py      :     0.014566
 29 H s       :     0.796455  s :     0.796455
      pz      :     0.022776  p :     0.066415
      px      :     0.016033
      py      :     0.027606
 30 C s       :     2.784526  s :     2.784526
      pz      :     0.989657  p :     3.018194
      px      :     1.025041
      py      :     1.003496
      dz2     :     0.071735  d :     0.414998
      dxz     :     0.094495
      dyz     :     0.101338
      dx2y2   :     0.076866
      dxy     :     0.070565
      f0      :     0.007065  f :     0.046130
      f+1     :     0.004929
      f-1     :     0.009458
      f+2     :     0.005701
      f-2     :     0.007066
      f+3     :     0.004166
      f-3     :     0.007744
 31 C s       :     2.784954  s :     2.784954
      pz      :     1.008425  p :     3.021167
      px      :     1.015838
      py      :     0.996904
      dz2     :     0.105087  d :     0.420937
      dxz     :     0.079833
      dyz     :     0.091086
      dx2y2   :     0.090920
      dxy     :     0.054012
      f0      :     0.007113  f :     0.047258
      f+1     :     0.008672
      f-1     :     0.011308
      f+2     :     0.005755
      f-2     :     0.004550
      f+3     :     0.006211
      f-3     :     0.003649
 32 C s       :     2.791450  s :     2.791450
      pz      :     1.000883  p :     3.010942
      px      :     1.021130
      py      :     0.988928
      dz2     :     0.088063  d :     0.428850
      dxz     :     0.084114
      dyz     :     0.109096
      dx2y2   :     0.079276
      dxy     :     0.068302
      f0      :     0.008525  f :     0.045917
      f+1     :     0.007673
      f-1     :     0.008567
      f+2     :     0.005501
      f-2     :     0.005802
      f+3     :     0.005566
      f-3     :     0.004282
 33 C s       :     2.769116  s :     2.769116
      pz      :     1.003102  p :     3.031677
      px      :     1.023232
      py      :     1.005343
      dz2     :     0.082351  d :     0.425372
      dxz     :     0.109848
      dyz     :     0.090265
      dx2y2   :     0.067052
      dxy     :     0.075855
      f0      :     0.010161  f :     0.048087
      f+1     :     0.005461
      f-1     :     0.007735
      f+2     :     0.007368
      f-2     :     0.005572
      f+3     :     0.004192
      f-3     :     0.007599
 34 C s       :     2.772307  s :     2.772307
      pz      :     1.008689  p :     3.018165
      px      :     1.006137
      py      :     1.003339
      dz2     :     0.123735  d :     0.434293
      dxz     :     0.073106
      dyz     :     0.099371
      dx2y2   :     0.098297
      dxy     :     0.039783
      f0      :     0.008488  f :     0.049121
      f+1     :     0.008711
      f-1     :     0.009233
      f+2     :     0.006716
      f-2     :     0.008190
      f+3     :     0.005531
      f-3     :     0.002252
 35 H s       :     0.800651  s :     0.800651
      pz      :     0.017756  p :     0.066270
      px      :     0.032116
      py      :     0.016398
 36 H s       :     0.803414  s :     0.803414
      pz      :     0.024757  p :     0.057488
      px      :     0.018407
      py      :     0.014325
 37 H s       :     0.797014  s :     0.797014
      pz      :     0.015175  p :     0.061767
      px      :     0.033854
      py      :     0.012738
 38 H s       :     0.803064  s :     0.803064
      pz      :     0.013541  p :     0.060400
      px      :     0.015940
      py      :     0.030919
 39 H s       :     0.805172  s :     0.805172
      pz      :     0.013699  p :     0.056943
      px      :     0.030790
      py      :     0.012455
 40 H s       :     0.803153  s :     0.803153
      pz      :     0.017271  p :     0.061844
      px      :     0.018044
      py      :     0.026529
 41 H s       :     0.791146  s :     0.791146
      pz      :     0.018182  p :     0.066452
      px      :     0.028602
      py      :     0.019668
 42 H s       :     0.795176  s :     0.795176
      pz      :     0.026441  p :     0.066542
      px      :     0.025061
      py      :     0.015041
 43 H s       :     0.802722  s :     0.802722
      pz      :     0.014241  p :     0.066672
      px      :     0.016965
      py      :     0.035466
 44 H s       :     0.789152  s :     0.789152
      pz      :     0.011880  p :     0.056097
      px      :     0.032451
      py      :     0.011766
 45 C s       :     2.776025  s :     2.776025
      pz      :     1.006501  p :     3.031031
      px      :     1.012659
      py      :     1.011872
      dz2     :     0.069552  d :     0.395539
      dxz     :     0.085305
      dyz     :     0.083075
      dx2y2   :     0.062571
      dxy     :     0.095036
      f0      :     0.005446  f :     0.045485
      f+1     :     0.007883
      f-1     :     0.005732
      f+2     :     0.005244
      f-2     :     0.008121
      f+3     :     0.006220
      f-3     :     0.006839
 46 C s       :     2.765944  s :     2.765944
      pz      :     1.010764  p :     3.035669
      px      :     1.021392
      py      :     1.003513
      dz2     :     0.095535  d :     0.419868
      dxz     :     0.057849
      dyz     :     0.100386
      dx2y2   :     0.091887
      dxy     :     0.074212
      f0      :     0.006234  f :     0.046082
      f+1     :     0.006063
      f-1     :     0.007652
      f+2     :     0.004661
      f-2     :     0.008498
      f+3     :     0.005373
      f-3     :     0.007601
 47 C s       :     2.777031  s :     2.777031
      pz      :     1.010111  p :     3.025570
      px      :     1.018598
      py      :     0.996861
      dz2     :     0.082768  d :     0.406711
      dxz     :     0.090145
      dyz     :     0.081171
      dx2y2   :     0.095673
      dxy     :     0.056954
      f0      :     0.008424  f :     0.045985
      f+1     :     0.004455
      f-1     :     0.007143
      f+2     :     0.008322
      f-2     :     0.007414
      f+3     :     0.005894
      f-3     :     0.004332
 48 C s       :     2.782997  s :     2.782997
      pz      :     1.005968  p :     3.018261
      px      :     1.006783
      py      :     1.005509
      dz2     :     0.068407  d :     0.416026
      dxz     :     0.096978
      dyz     :     0.089597
      dx2y2   :     0.065077
      dxy     :     0.095968
      f0      :     0.004929  f :     0.045628
      f+1     :     0.007336
      f-1     :     0.007356
      f+2     :     0.007344
      f-2     :     0.006150
      f+3     :     0.005550
      f-3     :     0.006962
 49 C s       :     2.774013  s :     2.774013
      pz      :     1.007588  p :     3.033043
      px      :     1.015013
      py      :     1.010442
      dz2     :     0.069192  d :     0.414858
      dxz     :     0.084822
      dyz     :     0.101513
      dx2y2   :     0.098425
      dxy     :     0.060906
      f0      :     0.007211  f :     0.046072
      f+1     :     0.006047
      f-1     :     0.005853
      f+2     :     0.008221
      f-2     :     0.006958
      f+3     :     0.006092
      f-3     :     0.005690
 50 H s       :     0.805697  s :     0.805697
      pz      :     0.033597  p :     0.075528
      px      :     0.022773
      py      :     0.019158
 51 H s       :     0.792948  s :     0.792948
      pz      :     0.022591  p :     0.070888
      px      :     0.023465
      py      :     0.024832
 52 H s       :     0.802834  s :     0.802834
      pz      :     0.017647  p :     0.071936
      px      :     0.035980
      py      :     0.018309
 53 H s       :     0.803402  s :     0.803402
      pz      :     0.032395  p :     0.070963
      px      :     0.019145
      py      :     0.019423
 54 H s       :     0.804075  s :     0.804075
      pz      :     0.022520  p :     0.075254
      px      :     0.035039
      py      :     0.017695
 55 H s       :     0.804062  s :     0.804062
      pz      :     0.012353  p :     0.057907
      px      :     0.014311
      py      :     0.031243
 56 H s       :     0.798399  s :     0.798399
      pz      :     0.028077  p :     0.067479
      px      :     0.022683
      py      :     0.016719
 57 H s       :     0.803647  s :     0.803647
      pz      :     0.014844  p :     0.058519
      px      :     0.021186
      py      :     0.022489
 58 H s       :     0.799621  s :     0.799621
      pz      :     0.022176  p :     0.065450
      px      :     0.015053
      py      :     0.028221
 59 H s       :     0.799597  s :     0.799597
      pz      :     0.021483  p :     0.074912
      px      :     0.037443
      py      :     0.015985
 60 C s       :     2.771044  s :     2.771044
      pz      :     1.000758  p :     3.030847
      px      :     1.017181
      py      :     1.012908
      dz2     :     0.056833  d :     0.401599
      dxz     :     0.096051
      dyz     :     0.100984
      dx2y2   :     0.064999
      dxy     :     0.082732
      f0      :     0.005854  f :     0.045930
      f+1     :     0.006757
      f-1     :     0.007479
      f+2     :     0.007123
      f-2     :     0.007106
      f+3     :     0.005016
      f-3     :     0.006596
 61 C s       :     2.804429  s :     2.804429
      pz      :     0.983608  p :     3.018585
      px      :     1.023954
      py      :     1.011023
      dz2     :     0.094264  d :     0.381092
      dxz     :     0.068743
      dyz     :     0.089952
      dx2y2   :     0.091163
      dxy     :     0.036970
      f0      :     0.006050  f :     0.040986
      f+1     :     0.007278
      f-1     :     0.006349
      f+2     :     0.006591
      f-2     :     0.006881
      f+3     :     0.003307
      f-3     :     0.004529
 62 C s       :     2.771251  s :     2.771251
      pz      :     0.988765  p :     3.033603
      px      :     1.021270
      py      :     1.023568
      dz2     :     0.073991  d :     0.404090
      dxz     :     0.104553
      dyz     :     0.079326
      dx2y2   :     0.078200
      dxy     :     0.068019
      f0      :     0.008333  f :     0.044946
      f+1     :     0.006670
      f-1     :     0.005563
      f+2     :     0.004541
      f-2     :     0.007513
      f+3     :     0.007789
      f-3     :     0.004537
 63 C s       :     2.762648  s :     2.762648
      pz      :     1.005834  p :     3.022920
      px      :     1.003493
      py      :     1.013593
      dz2     :     0.091183  d :     0.430097
      dxz     :     0.064353
      dyz     :     0.105643
      dx2y2   :     0.083655
      dxy     :     0.085263
      f0      :     0.008066  f :     0.049603
      f+1     :     0.009029
      f-1     :     0.006068
      f+2     :     0.006999
      f-2     :     0.006537
      f+3     :     0.005219
      f-3     :     0.007685
 64 C s       :     2.749086  s :     2.749086
      pz      :     0.999849  p :     3.034815
      px      :     1.019257
      py      :     1.015709
      dz2     :     0.103500  d :     0.438147
      dxz     :     0.101938
      dyz     :     0.080989
      dx2y2   :     0.083870
      dxy     :     0.067850
      f0      :     0.009163  f :     0.048701
      f+1     :     0.006539
      f-1     :     0.008875
      f+2     :     0.007256
      f-2     :     0.006284
      f+3     :     0.006148
      f-3     :     0.004437
 65 H s       :     0.809460  s :     0.809460
      pz      :     0.021665  p :     0.074295
      px      :     0.028813
      py      :     0.023817
 66 H s       :     0.803209  s :     0.803209
      pz      :     0.025389  p :     0.068836
      px      :     0.020548
      py      :     0.022899
 67 H s       :     0.805886  s :     0.805886
      pz      :     0.016017  p :     0.060689
      px      :     0.013209
      py      :     0.031463
 68 H s       :     0.800326  s :     0.800326
      pz      :     0.014352  p :     0.066168
      px      :     0.035258
      py      :     0.016558
 69 H s       :     0.800015  s :     0.800015
      pz      :     0.016942  p :     0.065194
      px      :     0.016779
      py      :     0.031473
 70 H s       :     0.802999  s :     0.802999
      pz      :     0.029182  p :     0.075137
      px      :     0.024863
      py      :     0.021092
 71 H s       :     0.800720  s :     0.800720
      pz      :     0.014305  p :     0.064395
      px      :     0.031734
      py      :     0.018355
 72 H s       :     0.800481  s :     0.800481
      pz      :     0.026360  p :     0.070040
      px      :     0.016035
      py      :     0.027645
 73 H s       :     0.798754  s :     0.798754
      pz      :     0.021558  p :     0.074754
      px      :     0.033644
      py      :     0.019551
 74 H s       :     0.797574  s :     0.797574
      pz      :     0.018764  p :     0.076175
      px      :     0.021910
      py      :     0.035501
 75 C s       :     2.777228  s :     2.777228
      pz      :     0.991378  p :     3.021760
      px      :     1.011971
      py      :     1.018411
      dz2     :     0.065183  d :     0.421312
      dxz     :     0.103997
      dyz     :     0.104915
      dx2y2   :     0.074270
      dxy     :     0.072947
      f0      :     0.009454  f :     0.047326
      f+1     :     0.006877
      f-1     :     0.005409
      f+2     :     0.006635
      f-2     :     0.007276
      f+3     :     0.006525
      f-3     :     0.005149
 76 C s       :     2.784263  s :     2.784263
      pz      :     0.996339  p :     3.022464
      px      :     1.018669
      py      :     1.007456
      dz2     :     0.116364  d :     0.417586
      dxz     :     0.084031
      dyz     :     0.080510
      dx2y2   :     0.098077
      dxy     :     0.038603
      f0      :     0.007457  f :     0.046183
      f+1     :     0.008064
      f-1     :     0.008987
      f+2     :     0.005867
      f-2     :     0.008319
      f+3     :     0.002345
      f-3     :     0.005144
 77 C s       :     2.776739  s :     2.776739
      pz      :     0.999178  p :     3.024541
      px      :     1.009673
      py      :     1.015691
      dz2     :     0.066438  d :     0.419660
      dxz     :     0.093113
      dyz     :     0.105712
      dx2y2   :     0.069491
      dxy     :     0.084905
      f0      :     0.007538  f :     0.047970
      f+1     :     0.007440
      f-1     :     0.007230
      f+2     :     0.006096
      f-2     :     0.006797
      f+3     :     0.006222
      f-3     :     0.006648
 78 C s       :     2.763534  s :     2.763534
      pz      :     0.999593  p :     3.023873
      px      :     1.008277
      py      :     1.016002
      dz2     :     0.095531  d :     0.432873
      dxz     :     0.106205
      dyz     :     0.092199
      dx2y2   :     0.085345
      dxy     :     0.053592
      f0      :     0.007382  f :     0.050054
      f+1     :     0.008383
      f-1     :     0.009935
      f+2     :     0.007506
      f-2     :     0.006728
      f+3     :     0.006166
      f-3     :     0.003953
 79 C s       :     2.756254  s :     2.756254
      pz      :     1.000302  p :     3.029140
      px      :     1.016380
      py      :     1.012458
      dz2     :     0.095414  d :     0.429323
      dxz     :     0.082814
      dyz     :     0.105900
      dx2y2   :     0.085625
      dxy     :     0.059570
      f0      :     0.008666  f :     0.049848
      f+1     :     0.010865
      f-1     :     0.006891
      f+2     :     0.006462
      f-2     :     0.005762
      f+3     :     0.004995
      f-3     :     0.006207
 80 H s       :     0.801066  s :     0.801066
      pz      :     0.020765  p :     0.065246
      px      :     0.025399
      py      :     0.019082
 81 H s       :     0.803642  s :     0.803642
      pz      :     0.020788  p :     0.061773
      px      :     0.014454
      py      :     0.026531
 82 H s       :     0.806200  s :     0.806200
      pz      :     0.012085  p :     0.058498
      px      :     0.012400
      py      :     0.034013
 83 H s       :     0.802110  s :     0.802110
      pz      :     0.015316  p :     0.068016
      px      :     0.035234
      py      :     0.017465
 84 H s       :     0.807461  s :     0.807461
      pz      :     0.027058  p :     0.069531
      px      :     0.018122
      py      :     0.024351
 85 H s       :     0.800157  s :     0.800157
      pz      :     0.016245  p :     0.060965
      px      :     0.024467
      py      :     0.020253
 86 H s       :     0.802874  s :     0.802874
      pz      :     0.018939  p :     0.068069
      px      :     0.032807
      py      :     0.016323
 87 H s       :     0.795805  s :     0.795805
      pz      :     0.016055  p :     0.065214
      px      :     0.018103
      py      :     0.031057
 88 H s       :     0.799128  s :     0.799128
      pz      :     0.018477  p :     0.076469
      px      :     0.037745
      py      :     0.020246
 89 H s       :     0.794274  s :     0.794274
      pz      :     0.019569  p :     0.062441
      px      :     0.014664
      py      :     0.028207


                      *****************************
                      * 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      6.2249     6.0000    -0.2249     4.0086     3.6955     0.3132
  1 C      6.2032     6.0000    -0.2032     3.9451     3.6293     0.3158
  2 C      6.2680     6.0000    -0.2680     3.9800     3.6657     0.3143
  3 C      6.1692     6.0000    -0.1692     3.9572     3.6572     0.2999
  4 C      6.2002     6.0000    -0.2002     4.0096     3.7059     0.3037
  5 H      0.8888     1.0000     0.1112     0.9735     0.9190     0.0545
  6 H      0.8836     1.0000     0.1164     0.9808     0.9328     0.0480
  7 H      0.8944     1.0000     0.1056     0.9847     0.9327     0.0520
  8 H      0.8929     1.0000     0.1071     0.9789     0.9270     0.0519
  9 H      0.8919     1.0000     0.1081     0.9783     0.9275     0.0508
 10 H      0.8920     1.0000     0.1080     0.9770     0.9272     0.0497
 11 H      0.9015     1.0000     0.0985     0.9818     0.9324     0.0494
 12 H      0.8995     1.0000     0.1005     0.9807     0.9324     0.0483
 13 H      0.8904     1.0000     0.1096     0.9790     0.9296     0.0493
 14 H      0.8994     1.0000     0.1006     0.9865     0.9382     0.0482
 15 C      6.2623     6.0000    -0.2623     4.0326     3.7183     0.3143
 16 C      6.2703     6.0000    -0.2703     4.0140     3.6914     0.3226
 17 C      6.2234     6.0000    -0.2234     3.9693     3.6445     0.3248
 18 C      6.2503     6.0000    -0.2503     4.0255     3.7099     0.3156
 19 C      6.0771     6.0000    -0.0771     3.9255     3.6172     0.3083
 20 H      0.8807     1.0000     0.1193     0.9687     0.9151     0.0536
 21 H      0.8861     1.0000     0.1139     0.9679     0.9181     0.0498
 22 H      0.8872     1.0000     0.1128     0.9712     0.9214     0.0498
 23 H      0.8701     1.0000     0.1299     0.9734     0.9243     0.0491
 24 H      0.8972     1.0000     0.1028     0.9716     0.9160     0.0556
 25 H      0.8796     1.0000     0.1204     0.9771     0.9288     0.0483
 26 H      0.8762     1.0000     0.1238     0.9688     0.9191     0.0497
 27 H      0.8883     1.0000     0.1117     0.9757     0.9249     0.0507
 28 H      0.9681     1.0000     0.0319     1.0271     0.9689     0.0582
 29 H      0.8785     1.0000     0.1215     0.9741     0.9244     0.0497
 30 C      6.2288     6.0000    -0.2288     4.0262     3.7089     0.3173
 31 C      6.2047     6.0000    -0.2047     3.9866     3.6705     0.3162
 32 C      6.2850     6.0000    -0.2850     3.9848     3.6515     0.3333
 33 C      6.0888     6.0000    -0.0888     3.9189     3.6081     0.3108
 34 C      6.2116     6.0000    -0.2116     3.9966     3.6771     0.3195
 35 H      0.8883     1.0000     0.1117     0.9732     0.9223     0.0509
 36 H      0.8816     1.0000     0.1184     0.9748     0.9216     0.0532
 37 H      0.8940     1.0000     0.1060     0.9747     0.9214     0.0533
 38 H      0.8818     1.0000     0.1182     0.9744     0.9224     0.0520
 39 H      0.8869     1.0000     0.1131     0.9668     0.9105     0.0563
 40 H      0.8912     1.0000     0.1088     0.9770     0.9227     0.0543
 41 H      0.9377     1.0000     0.0623     1.0356     0.9804     0.0552
 42 H      0.9675     1.0000     0.0325     1.0294     0.9702     0.0593
 43 H      0.8723     1.0000     0.1277     0.9756     0.9261     0.0495
 44 H      0.9020     1.0000     0.0980     0.9803     0.9244     0.0559
 45 C      6.2225     6.0000    -0.2225     3.9585     3.6363     0.3222
 46 C      6.2530     6.0000    -0.2530     3.9855     3.6683     0.3172
 47 C      6.1906     6.0000    -0.1906     3.9973     3.6826     0.3147
 48 C      6.2247     6.0000    -0.2247     4.0211     3.7009     0.3202
 49 C      6.2075     6.0000    -0.2075     3.9475     3.6265     0.3210
 50 H      0.9018     1.0000     0.0982     0.9925     0.9427     0.0498
 51 H      0.8940     1.0000     0.1060     0.9809     0.9314     0.0495
 52 H      0.8784     1.0000     0.1216     0.9711     0.9228     0.0484
 53 H      0.8884     1.0000     0.1116     0.9773     0.9273     0.0500
 54 H      0.8953     1.0000     0.1047     0.9839     0.9358     0.0481
 55 H      0.8851     1.0000     0.1149     0.9749     0.9218     0.0531
 56 H      0.8826     1.0000     0.1174     0.9746     0.9250     0.0496
 57 H      0.8847     1.0000     0.1153     0.9786     0.9250     0.0536
 58 H      0.8954     1.0000     0.1046     0.9805     0.9286     0.0519
 59 H      0.9024     1.0000     0.0976     1.0069     0.9550     0.0519
 60 C      6.2203     6.0000    -0.2203     3.9724     3.6588     0.3136
 61 C      6.2404     6.0000    -0.2404     3.9726     3.6453     0.3273
 62 C      6.2400     6.0000    -0.2400     4.0066     3.6919     0.3147
 63 C      6.1878     6.0000    -0.1878     3.9656     3.6548     0.3108
 64 C      6.2178     6.0000    -0.2178     3.9619     3.6500     0.3118
 65 H      0.8804     1.0000     0.1196     0.9777     0.9310     0.0467
 66 H      0.8930     1.0000     0.1070     0.9768     0.9266     0.0503
 67 H      0.8847     1.0000     0.1153     0.9753     0.9222     0.0532
 68 H      0.8889     1.0000     0.1111     0.9793     0.9267     0.0526
 69 H      0.8834     1.0000     0.1166     0.9796     0.9288     0.0508
 70 H      0.8784     1.0000     0.1216     0.9774     0.9301     0.0473
 71 H      0.8997     1.0000     0.1003     0.9824     0.9295     0.0529
 72 H      0.8927     1.0000     0.1073     0.9812     0.9330     0.0482
 73 H      0.8952     1.0000     0.1048     0.9888     0.9392     0.0496
 74 H      0.8922     1.0000     0.1078     0.9764     0.9286     0.0478
 75 C      6.2585     6.0000    -0.2585     3.9881     3.6696     0.3185
 76 C      6.2216     6.0000    -0.2216     3.9474     3.6268     0.3207
 77 C      6.2335     6.0000    -0.2335     3.9591     3.6376     0.3215
 78 C      6.2184     6.0000    -0.2184     3.9759     3.6626     0.3133
 79 C      6.1764     6.0000    -0.1764     3.9770     3.6709     0.3060
 80 H      0.8868     1.0000     0.1132     0.9715     0.9202     0.0513
 81 H      0.8825     1.0000     0.1175     0.9761     0.9240     0.0521
 82 H      0.8848     1.0000     0.1152     0.9772     0.9233     0.0538
 83 H      0.8866     1.0000     0.1134     0.9717     0.9222     0.0496
 84 H      0.8792     1.0000     0.1208     0.9770     0.9281     0.0489
 85 H      0.8941     1.0000     0.1059     0.9734     0.9209     0.0525
 86 H      0.8906     1.0000     0.1094     0.9795     0.9285     0.0510
 87 H      0.8855     1.0000     0.1145     0.9754     0.9251     0.0504
 88 H      0.8894     1.0000     0.1106     0.9964     0.9485     0.0479
 89 H      0.8937     1.0000     0.1063     0.9786     0.9273     0.0514

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9070 B(  0-C ,  4-C ) :   0.9370 B(  0-C ,  5-H ) :   0.9288 
B(  0-C ,  6-H ) :   0.9466 B(  1-C ,  2-C ) :   0.9005 B(  1-C ,  7-H ) :   0.9379 
B(  1-C ,  8-H ) :   0.9382 B(  2-C ,  3-C ) :   0.9066 B(  2-C ,  9-H ) :   0.9413 
B(  2-C , 10-H ) :   0.9469 B(  3-C ,  4-C ) :   0.9161 B(  3-C , 11-H ) :   0.9464 
B(  3-C , 12-H ) :   0.9520 B(  4-C , 13-H ) :   0.9403 B(  4-C , 14-H ) :   0.9504 
B( 15-C , 16-C ) :   0.9425 B( 15-C , 19-C ) :   0.9226 B( 15-C , 20-H ) :   0.9343 
B( 15-C , 21-H ) :   0.9463 B( 16-C , 17-C ) :   0.8779 B( 16-C , 22-H ) :   0.9466 
B( 16-C , 23-H ) :   0.9367 B( 17-C , 18-C ) :   0.9214 B( 17-C , 24-H ) :   0.9370 
B( 17-C , 25-H ) :   0.9459 B( 18-C , 19-C ) :   0.9144 B( 18-C , 26-H ) :   0.9528 
B( 18-C , 27-H ) :   0.9285 B( 19-C , 28-H ) :   0.9300 B( 19-C , 29-H ) :   0.9349 
B( 30-C , 31-C ) :   0.9323 B( 30-C , 34-C ) :   0.9217 B( 30-C , 35-H ) :   0.9426 
B( 30-C , 36-H ) :   0.9276 B( 31-C , 32-C ) :   0.9102 B( 31-C , 37-H ) :   0.9372 
B( 31-C , 38-H ) :   0.9332 B( 32-C , 33-C ) :   0.8890 B( 32-C , 39-H ) :   0.9346 
B( 32-C , 40-H ) :   0.9374 B( 33-C , 34-C ) :   0.9167 B( 33-C , 41-H ) :   0.9445 
B( 33-C , 42-H ) :   0.9248 B( 34-C , 43-H ) :   0.9343 B( 34-C , 44-H ) :   0.9345 
B( 45-C , 46-C ) :   0.9081 B( 45-C , 49-C ) :   0.8938 B( 45-C , 50-H ) :   0.9288 
B( 45-C , 51-H ) :   0.9459 B( 46-C , 47-C ) :   0.9153 B( 46-C , 52-H ) :   0.9496 
B( 46-C , 53-H ) :   0.9405 B( 47-C , 48-C ) :   0.9314 B( 47-C , 54-H ) :   0.9528 
B( 47-C , 55-H ) :   0.9257 B( 48-C , 49-C ) :   0.9155 B( 48-C , 56-H ) :   0.9423 
B( 48-C , 57-H ) :   0.9307 B( 49-C , 58-H ) :   0.9459 B( 49-C , 59-H ) :   0.9416 
B( 60-C , 61-C ) :   0.8998 B( 60-C , 64-C ) :   0.9077 B( 60-C , 65-H ) :   0.9460 
B( 60-C , 66-H ) :   0.9428 B( 61-C , 62-C ) :   0.9147 B( 61-C , 67-H ) :   0.9359 
B( 61-C , 68-H ) :   0.9407 B( 62-C , 63-C ) :   0.9157 B( 62-C , 69-H ) :   0.9428 
B( 62-C , 70-H ) :   0.9425 B( 63-C , 64-C ) :   0.8977 B( 63-C , 71-H ) :   0.9447 
B( 63-C , 72-H ) :   0.9389 B( 64-C , 73-H ) :   0.9515 B( 64-C , 74-H ) :   0.9439 
B( 75-C , 76-C ) :   0.9055 B( 75-C , 79-C ) :   0.9131 B( 75-C , 80-H ) :   0.9462 
B( 75-C , 81-H ) :   0.9299 B( 76-C , 77-C ) :   0.9009 B( 76-C , 82-H ) :   0.9265 
B( 76-C , 83-H ) :   0.9446 B( 77-C , 78-C ) :   0.8916 B( 77-C , 84-H ) :   0.9383 
B( 77-C , 85-H ) :   0.9404 B( 78-C , 79-C ) :   0.9218 B( 78-C , 86-H ) :   0.9435 
B( 78-C , 87-H ) :   0.9364 B( 79-C , 88-H ) :   0.9503 B( 79-C , 89-H ) :   0.9318 



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

Total time                : 1822.783 sec
Integral trafo            :   19.005 sec (  1.0%)
FC preparation            :   40.034 sec (  2.2%)
I/O of integrals          :    0.582 sec (  0.0%)
K(i,j) Operators          :  100.385 sec (  5.5%)
T(i,j) pair energies      :    8.706 sec (  0.5%)
V-calculation             :    0.129 sec (  0.0%)
V**(-1/2)                 :    0.902 sec (  0.0%)
Gamma(ia|P)               :   92.334 sec (  5.1%)
Gamma-Trafo               :    6.752 sec (  0.4%)
D(virtual)                :    2.749 sec (  0.2%)
D(internal)               :  285.110 sec ( 15.6%)
W(virtual)                :    5.494 sec (  0.3%)
W(internal)               :  553.845 sec ( 30.4%)
L(virtual)                :   96.336 sec (  5.3%)
L(internal)               :    3.320 sec (  0.2%)
G(D)                      :   23.632 sec (  1.3%)
G(Z)                      :   24.424 sec (  1.3%)
Z-Vector Solution         :   59.712 sec (  3.3%)
3-Index Derivative        :  127.150 sec (  7.0%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   28.081 sec (  1.5%)
Separable Gradient (COSX) :  187.498 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.249806030 Eh
---------------------------------------

The final MP2 gradient
  0:   0.04365328  -0.01014084  -0.03244434
  1:  -0.01659848  -0.00777590  -0.02035130
  2:  -0.01117922   0.02432799  -0.01830162
  3:  -0.00548473   0.00635408   0.01751143
  4:  -0.01836620  -0.00181114  -0.00765435
  5:  -0.03089094  -0.01004869   0.01027462
  6:  -0.01041008   0.02618591   0.01292887
  7:  -0.00495082   0.00295968   0.00427430
  8:   0.01101959   0.00525763   0.01091184
  9:  -0.00786887   0.01108207   0.00200505
 10:   0.01010653  -0.00476995  -0.02114293
 11:  -0.01208518  -0.01799520   0.01212968
 12:   0.01297519  -0.02931347   0.00031472
 13:   0.00105192   0.01529810   0.01075043
 14:   0.04023381  -0.01096392   0.02071566
 15:   0.03166065  -0.04092774   0.00961572
 16:  -0.00964079   0.03598249  -0.03316927
 17:   0.00978365   0.01971617   0.05391902
 18:   0.00292121  -0.02162826  -0.02687697
 19:  -0.02062643  -0.00793525  -0.00089512
 20:  -0.01340306   0.02210048  -0.00622775
 21:  -0.02003080  -0.00710997   0.02502886
 22:  -0.00719052   0.00740217   0.02204538
 23:   0.00753392   0.00123032  -0.01514627
 24:   0.01579548  -0.02346452  -0.00767231
 25:   0.02195767   0.01022043  -0.01389793
 26:  -0.01947517   0.00459187  -0.00260400
 27:  -0.00024646  -0.00208864   0.00441624
 28:   0.01189656  -0.00247469   0.00406637
 29:  -0.00496964   0.00369137  -0.01387566
 30:  -0.01111977   0.00261731   0.02492624
 31:  -0.02799822   0.01266651   0.00572974
 32:  -0.02436538   0.04171155  -0.03148574
 33:  -0.02778499   0.03005534  -0.03377216
 34:   0.05888925  -0.00842890   0.00820442
 35:   0.00224778   0.00196130   0.00306178
 36:   0.01071598   0.00716743  -0.02749912
 37:   0.01628865   0.00293183   0.00800517
 38:  -0.00414879  -0.02199158   0.00232278
 39:   0.02520992  -0.02097404   0.01123610
 40:   0.00981950  -0.02376668   0.00717325
 41:   0.00358431  -0.00550584   0.00676628
 42:   0.00101508  -0.00539369   0.01475477
 43:  -0.00333321  -0.00266729   0.00190312
 44:  -0.02881526  -0.00933011  -0.00080810
 45:  -0.00230707   0.04808770  -0.04495002
 46:   0.01667130  -0.00808459   0.00620465
 47:   0.04055346   0.00859688   0.01413162
 48:   0.01901949   0.03713213  -0.00063736
 49:  -0.02434746  -0.02801294  -0.00368984
 50:   0.00489621  -0.01512075   0.01804218
 51:  -0.01574379  -0.01897914   0.01225057
 52:  -0.02809314  -0.00311379  -0.00422532
 53:   0.01421078   0.01261610   0.01722503
 54:  -0.03530168   0.00631186  -0.02200429
 55:  -0.00640242  -0.02951348   0.00703619
 56:   0.00476561  -0.01062606  -0.00782762
 57:  -0.01365307  -0.02131349   0.00652578
 58:   0.00431574   0.00155149  -0.00385029
 59:   0.01521264   0.01948351  -0.00060661
 60:  -0.03803915  -0.04403046   0.04255246
 61:   0.00610186   0.00089886  -0.01647981
 62:  -0.00515766  -0.03138379  -0.03580724
 63:  -0.01372703  -0.01436649  -0.01759515
 64:   0.00643976  -0.00508400  -0.00614140
 65:   0.02301874   0.02571011  -0.01212885
 66:  -0.00941882  -0.00195638  -0.01218721
 67:   0.00059677   0.01739734   0.01713101
 68:  -0.00010748  -0.01205156   0.02247408
 69:  -0.00238600  -0.00246543  -0.00684066
 70:   0.03279055   0.01793999   0.02040798
 71:   0.01047105   0.00065406   0.00079944
 72:  -0.00034035   0.01382126   0.01700192
 73:  -0.03195516  -0.00399782  -0.01944963
 74:   0.02482581   0.04192808   0.01112008
 75:  -0.01426006   0.01984406  -0.00942876
 76:  -0.00110116   0.03802809   0.00590787
 77:  -0.03709118  -0.01238970  -0.00974419
 78:  -0.00349483  -0.00109134   0.02794833
 79:  -0.03484296  -0.03204609  -0.01490611
 80:   0.00232751  -0.00668820   0.00137453
 81:   0.00772451  -0.00928539   0.01620885
 82:   0.00343115  -0.02534579  -0.00423463
 83:  -0.01045406   0.00087323   0.00221861
 84:   0.00713414   0.00752899   0.00389441
 85:   0.01102249   0.01283795   0.00108462
 86:   0.00918984  -0.00413022   0.00365344
 87:   0.01141234  -0.00775950  -0.01610985
 88:   0.03600760   0.01576128  -0.01425634
 89:   0.00892079   0.00283368   0.00644039

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.301209
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.249806029959
-------------------------   --------------------


                            ***************************************
                            *     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  = (41.486456, 28.182338 40.218517)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.07672       0.11032      -0.48820
Nuclear contribution   :      1.12467      -0.07230       0.46594
                        -----------------------------------------
Total Dipole Moment    :      0.04796       0.03802      -0.02226
                        -----------------------------------------
Magnitude (a.u.)       :      0.06513
Magnitude (Debye)      :      0.16554



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003210     0.002752     0.001810 
Rotational constants in MHz :    96.219695    82.501661    54.274197 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.044086     0.047867    -0.002554 
x,y,z [Debye]:     0.112058     0.121669    -0.006491 

 

                         *** 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  = (41.486456, 28.182338 40.218517)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.07525       0.11048      -0.48795
Nuclear contribution   :      1.12467      -0.07230       0.46594
                        -----------------------------------------
Total Dipole Moment    :      0.04942       0.03818      -0.02202
                        -----------------------------------------
Magnitude (a.u.)       :      0.06622
Magnitude (Debye)      :      0.16832



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003210     0.002752     0.001810 
Rotational constants in MHz :    96.219695    82.501661    54.274197 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.044080     0.049355    -0.002458 
x,y,z [Debye]:     0.112042     0.125452    -0.006248 

 

                           *** 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  = (41.486456, 28.182338 40.218517)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.05900       0.10579      -0.46648
Nuclear contribution   :      1.12467      -0.07230       0.46594
                        -----------------------------------------
Total Dipole Moment    :      0.06567       0.03349      -0.00055
                        -----------------------------------------
Magnitude (a.u.)       :      0.07372
Magnitude (Debye)      :      0.18738



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003210     0.002752     0.001810 
Rotational constants in MHz :    96.219695    82.501661    54.274197 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.027925     0.067474     0.010099 
x,y,z [Debye]:     0.070979     0.171506     0.025671 

 

Timings for individual modules:

Sum of individual times         ...     2089.140 sec (=  34.819 min)
GTO integral calculation        ...        8.554 sec (=   0.143 min)   0.4 %
SCF iterations                  ...      254.130 sec (=   4.235 min)  12.2 %
MP2 module                      ...     1826.456 sec (=  30.441 min)  87.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 55 seconds 845 msec
