
                                 *****************
                                 * 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  15.75  22.37  21.99  #1
| 14>   C  16.7  21.48  22.92  #2
| 15>   C  18.16  22  22.72  #3
| 16>   C  18.1  23.2  21.76  #4
| 17>   C  16.71  23.2  21.15  #5
| 18>   H  15.12  23.02  22.61  #6
| 19>   H  15.09  21.85  21.29  #7
| 20>   H  16.51  20.47  22.76  #8
| 21>   H  16.52  21.63  23.96  #9
| 22>   H  18.66  21.13  22.2  #10
| 23>   H  18.62  22.25  23.69  #11
| 24>   H  18.84  23.12  21  #12
| 25>   H  18.29  24.1  22.35  #13
| 26>   H  16.66  22.84  20.11  #14
| 27>   H  16.55  24.29  21.07  #15
| 28>   C  19.6  20.35  19.55  #16
| 29>   C  18.96  19.27  20.32  #17
| 30>   C  19.13  17.91  19.53  #18
| 31>   C  20.19  18.15  18.43  #19
| 32>   C  20.38  19.68  18.35  #20
| 33>   H  20.4  20.89  20.14  #21
| 34>   H  18.93  21.09  19.25  #22
| 35>   H  17.86  19.35  20.5  #23
| 36>   H  19.47  19.24  21.33  #24
| 37>   H  18.17  17.62  19.1  #25
| 38>   H  19.36  17.08  20.21  #26
| 39>   H  19.8  17.73  17.52  #27
| 40>   H  21.1  17.57  18.77  #28
| 41>   H  19.85  20.02  17.42  #29
| 42>   H  21.38  20.07  18.4  #30
| 43>   C  23.64  25.56  22.43  #31
| 44>   C  22.31  24.73  22.26  #32
| 45>   C  22.32  23.5  23.16  #33
| 46>   C  23.58  23.59  23.96  #34
| 47>   C  24.2  25  23.75  #35
| 48>   H  23.43  26.62  22.47  #36
| 49>   H  24.28  25.36  21.56  #37
| 50>   H  22.15  24.54  21.19  #38
| 51>   H  21.47  25.39  22.5  #39
| 52>   H  22.39  22.54  22.63  #40
| 53>   H  21.35  23.42  23.68  #41
| 54>   H  24.3  22.83  23.71  #42
| 55>   H  23.58  23.25  25.02  #43
| 56>   H  25.29  25.03  23.82  #44
| 57>   H  23.87  25.68  24.61  #45
| 58>   C  20.93  19.03  26.49  #46
| 59>   C  20.47  20.35  25.79  #47
| 60>   C  21.53  20.68  24.75  #48
| 61>   C  22.48  19.48  24.64  #49
| 62>   C  22.08  18.43  25.75  #50
| 63>   H  20.09  18.36  26.45  #51
| 64>   H  21.18  19.08  27.54  #52
| 65>   H  20.59  21.05  26.58  #53
| 66>   H  19.43  20.38  25.5  #54
| 67>   H  21.98  21.63  25.07  #55
| 68>   H  21.1  20.8  23.75  #56
| 69>   H  23.49  19.82  24.88  #57
| 70>   H  22.33  18.96  23.67  #58
| 71>   H  22.87  18.26  26.48  #59
| 72>   H  21.81  17.49  25.3  #60
| 73>   C  18.43  24.49  25.11  #61
| 74>   C  19.66  25.48  25.06  #62
| 75>   C  19.09  26.87  25.22  #63
| 76>   C  17.7  26.71  25.95  #64
| 77>   C  17.4  25.13  26.02  #65
| 78>   H  18.81  23.51  25.47  #66
| 79>   H  18.05  24.39  24.11  #67
| 80>   H  20.1  25.48  24.05  #68
| 81>   H  20.49  25.28  25.68  #69
| 82>   H  18.9  27.27  24.24  #70
| 83>   H  19.82  27.52  25.77  #71
| 84>   H  16.86  27.16  25.38  #72
| 85>   H  17.88  27.06  26.99  #73
| 86>   H  16.38  24.99  25.66  #74
| 87>   H  17.33  24.82  27.1  #75
| 88>   C  15.68  27.3  22.71  #76
| 89>   C  14.41  26.4  23  #77
| 90>   C  13.22  27.37  23.16  #78
| 91>   C  13.76  28.84  22.86  #79
| 92>   C  15.27  28.73  23.17  #80
| 93>   H  16.02  27.23  21.69  #81
| 94>   H  16.55  27.03  23.37  #82
| 95>   H  14.64  25.75  23.88  #83
| 96>   H  14.37  25.74  22.07  #84
| 97>   H  12.87  27.32  24.2  #85
| 98>   H  12.4  27.28  22.48  #86
| 99>   H  13.13  29.33  23.56  #87
|100>   H  13.54  29.25  21.85  #88
|101>   H  15.41  28.67  24.26  #89
|102>   H  15.78  29.59  22.72  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     15.750000   22.370000   21.990000
  C     16.700000   21.480000   22.920000
  C     18.160000   22.000000   22.720000
  C     18.100000   23.200000   21.760000
  C     16.710000   23.200000   21.150000
  H     15.120000   23.020000   22.610000
  H     15.090000   21.850000   21.290000
  H     16.510000   20.470000   22.760000
  H     16.520000   21.630000   23.960000
  H     18.660000   21.130000   22.200000
  H     18.620000   22.250000   23.690000
  H     18.840000   23.120000   21.000000
  H     18.290000   24.100000   22.350000
  H     16.660000   22.840000   20.110000
  H     16.550000   24.290000   21.070000
  C     19.600000   20.350000   19.550000
  C     18.960000   19.270000   20.320000
  C     19.130000   17.910000   19.530000
  C     20.190000   18.150000   18.430000
  C     20.380000   19.680000   18.350000
  H     20.400000   20.890000   20.140000
  H     18.930000   21.090000   19.250000
  H     17.860000   19.350000   20.500000
  H     19.470000   19.240000   21.330000
  H     18.170000   17.620000   19.100000
  H     19.360000   17.080000   20.210000
  H     19.800000   17.730000   17.520000
  H     21.100000   17.570000   18.770000
  H     19.850000   20.020000   17.420000
  H     21.380000   20.070000   18.400000
  C     23.640000   25.560000   22.430000
  C     22.310000   24.730000   22.260000
  C     22.320000   23.500000   23.160000
  C     23.580000   23.590000   23.960000
  C     24.200000   25.000000   23.750000
  H     23.430000   26.620000   22.470000
  H     24.280000   25.360000   21.560000
  H     22.150000   24.540000   21.190000
  H     21.470000   25.390000   22.500000
  H     22.390000   22.540000   22.630000
  H     21.350000   23.420000   23.680000
  H     24.300000   22.830000   23.710000
  H     23.580000   23.250000   25.020000
  H     25.290000   25.030000   23.820000
  H     23.870000   25.680000   24.610000
  C     20.930000   19.030000   26.490000
  C     20.470000   20.350000   25.790000
  C     21.530000   20.680000   24.750000
  C     22.480000   19.480000   24.640000
  C     22.080000   18.430000   25.750000
  H     20.090000   18.360000   26.450000
  H     21.180000   19.080000   27.540000
  H     20.590000   21.050000   26.580000
  H     19.430000   20.380000   25.500000
  H     21.980000   21.630000   25.070000
  H     21.100000   20.800000   23.750000
  H     23.490000   19.820000   24.880000
  H     22.330000   18.960000   23.670000
  H     22.870000   18.260000   26.480000
  H     21.810000   17.490000   25.300000
  C     18.430000   24.490000   25.110000
  C     19.660000   25.480000   25.060000
  C     19.090000   26.870000   25.220000
  C     17.700000   26.710000   25.950000
  C     17.400000   25.130000   26.020000
  H     18.810000   23.510000   25.470000
  H     18.050000   24.390000   24.110000
  H     20.100000   25.480000   24.050000
  H     20.490000   25.280000   25.680000
  H     18.900000   27.270000   24.240000
  H     19.820000   27.520000   25.770000
  H     16.860000   27.160000   25.380000
  H     17.880000   27.060000   26.990000
  H     16.380000   24.990000   25.660000
  H     17.330000   24.820000   27.100000
  C     15.680000   27.300000   22.710000
  C     14.410000   26.400000   23.000000
  C     13.220000   27.370000   23.160000
  C     13.760000   28.840000   22.860000
  C     15.270000   28.730000   23.170000
  H     16.020000   27.230000   21.690000
  H     16.550000   27.030000   23.370000
  H     14.640000   25.750000   23.880000
  H     14.370000   25.740000   22.070000
  H     12.870000   27.320000   24.200000
  H     12.400000   27.280000   22.480000
  H     13.130000   29.330000   23.560000
  H     13.540000   29.250000   21.850000
  H     15.410000   28.670000   24.260000
  H     15.780000   29.590000   22.720000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   29.763187   42.273174   41.555078
   1 C     6.0000    0    12.011   31.558426   40.591317   43.312523
   2 C     6.0000    0    12.011   34.317427   41.573975   42.934578
   3 C     6.0000    0    12.011   34.204043   43.841646   41.120441
   4 C     6.0000    0    12.011   31.577324   43.841646   39.967708
   5 H     1.0000    0     1.008   28.572659   43.501496   42.726708
   6 H     1.0000    0     1.008   28.515967   41.290516   40.232269
   7 H     1.0000    0     1.008   31.199378   38.682694   43.010167
   8 H     1.0000    0     1.008   31.218276   40.874776   45.277838
   9 H     1.0000    0     1.008   35.262290   39.929913   41.951920
  10 H     1.0000    0     1.008   35.186701   42.046406   44.767612
  11 H     1.0000    0     1.008   35.602440   43.690468   39.684249
  12 H     1.0000    0     1.008   34.563091   45.542400   42.235379
  13 H     1.0000    0     1.008   31.482837   43.161345   38.002393
  14 H     1.0000    0     1.008   31.274968   45.901448   39.816530
  15 C     6.0000    0    12.011   37.038632   38.455927   36.944146
  16 C     6.0000    0    12.011   35.829207   36.415023   38.399235
  17 C     6.0000    0    12.011   36.150461   33.844995   36.906351
  18 C     6.0000    0    12.011   38.153571   34.298529   34.827653
  19 C     6.0000    0    12.011   38.512619   37.189810   34.676475
  20 H     1.0000    0     1.008   38.550413   39.476379   38.059084
  21 H     1.0000    0     1.008   35.772516   39.854324   36.377228
  22 H     1.0000    0     1.008   33.750509   36.566201   38.739386
  23 H     1.0000    0     1.008   36.792968   36.358331   40.307858
  24 H     1.0000    0     1.008   34.336324   33.296974   36.093769
  25 H     1.0000    0     1.008   36.585098   32.276522   38.191365
  26 H     1.0000    0     1.008   37.416577   33.504844   33.108002
  27 H     1.0000    0     1.008   39.873221   33.202488   35.470160
  28 H     1.0000    0     1.008   37.511064   37.832317   32.919029
  29 H     1.0000    0     1.008   40.402345   37.926804   34.770961
  30 C     6.0000    0    12.011   44.673126   48.301400   42.386557
  31 C     6.0000    0    12.011   42.159790   46.732927   42.065304
  32 C     6.0000    0    12.011   42.178687   44.408564   43.766057
  33 C     6.0000    0    12.011   44.559742   44.578639   45.277838
  34 C     6.0000    0    12.011   45.731372   47.243153   44.880996
  35 H     1.0000    0     1.008   44.276283   50.304510   42.462146
  36 H     1.0000    0     1.008   45.882551   47.923455   40.742495
  37 H     1.0000    0     1.008   41.857434   46.373879   40.043297
  38 H     1.0000    0     1.008   40.572420   47.980147   42.518838
  39 H     1.0000    0     1.008   42.310968   42.594427   42.764502
  40 H     1.0000    0     1.008   40.345653   44.257386   44.748715
  41 H     1.0000    0     1.008   45.920345   43.142448   44.805407
  42 H     1.0000    0     1.008   44.559742   43.936133   47.280948
  43 H     1.0000    0     1.008   47.791174   47.299845   45.013277
  44 H     1.0000    0     1.008   45.107763   48.528167   46.506160
  45 C     6.0000    0    12.011   39.551968   35.961488   50.058845
  46 C     6.0000    0    12.011   38.682694   38.455927   48.736037
  47 C     6.0000    0    12.011   40.685804   39.079536   46.770722
  48 C     6.0000    0    12.011   42.481043   36.811865   46.562852
  49 C     6.0000    0    12.011   41.725153   34.827653   48.660448
  50 H     1.0000    0     1.008   37.964598   34.695372   49.983256
  51 H     1.0000    0     1.008   40.024400   36.055975   52.043058
  52 H     1.0000    0     1.008   38.909461   39.778735   50.228921
  53 H     1.0000    0     1.008   36.717379   38.512619   48.188016
  54 H     1.0000    0     1.008   41.536180   40.874776   47.375434
  55 H     1.0000    0     1.008   39.873221   39.306304   44.880996
  56 H     1.0000    0     1.008   44.389667   37.454372   47.016386
  57 H     1.0000    0     1.008   42.197585   35.829207   44.729818
  58 H     1.0000    0     1.008   43.218037   34.506399   50.039948
  59 H     1.0000    0     1.008   41.214927   33.051310   47.810071
  60 C     6.0000    0    12.011   34.827653   46.279393   47.451023
  61 C     6.0000    0    12.011   37.152016   48.150222   47.356537
  62 C     6.0000    0    12.011   36.074872   50.776941   47.658893
  63 C     6.0000    0    12.011   33.448153   50.474585   49.038393
  64 C     6.0000    0    12.011   32.881235   47.488818   49.170674
  65 H     1.0000    0     1.008   35.545749   44.427461   48.131325
  66 H     1.0000    0     1.008   34.109557   46.090420   45.561297
  67 H     1.0000    0     1.008   37.983495   48.150222   45.447914
  68 H     1.0000    0     1.008   38.720488   47.772277   48.528167
  69 H     1.0000    0     1.008   35.715824   51.532832   45.806961
  70 H     1.0000    0     1.008   37.454372   52.005263   48.698242
  71 H     1.0000    0     1.008   31.860783   51.324962   47.961249
  72 H     1.0000    0     1.008   33.788303   51.135989   51.003708
  73 H     1.0000    0     1.008   30.953714   47.224256   48.490373
  74 H     1.0000    0     1.008   32.748954   46.903003   51.211578
  75 C     6.0000    0    12.011   29.630906   51.589523   42.915681
  76 C     6.0000    0    12.011   27.230954   49.888770   43.463701
  77 C     6.0000    0    12.011   24.982179   51.721804   43.766057
  78 C     6.0000    0    12.011   26.002632   54.499702   43.199139
  79 C     6.0000    0    12.011   28.856118   54.291832   43.784955
  80 H     1.0000    0     1.008   30.273413   51.457243   40.988160
  81 H     1.0000    0     1.008   31.274968   51.079297   44.162900
  82 H     1.0000    0     1.008   27.665591   48.660448   45.126660
  83 H     1.0000    0     1.008   27.155365   48.641551   41.706256
  84 H     1.0000    0     1.008   24.320775   51.627318   45.731372
  85 H     1.0000    0     1.008   23.432604   51.551729   42.481043
  86 H     1.0000    0     1.008   24.812104   55.425668   44.521948
  87 H     1.0000    0     1.008   25.586892   55.274489   41.290516
  88 H     1.0000    0     1.008   29.120680   54.178448   45.844756
  89 H     1.0000    0     1.008   29.819878   55.916996   42.934578

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.599843742370     0.00000000     0.00000000
 C      2   1   0     1.562689988449   107.17390460     0.00000000
 C      3   2   1     1.537920674157   107.64293662     2.52186575
 C      4   3   2     1.517959156236   106.65277208   347.38423611
 H      1   2   3     1.097178198836   110.00164529   249.75562197
 H      1   2   3     1.093617849159   117.77045028   126.47672868
 H      2   1   3     1.040096149402   110.01764261   230.15295527
 H      2   1   3     1.066067540074   112.86473849   113.46302584
 H      3   2   1     1.130176977292   102.47815200   247.32047330
 H      3   2   1     1.102270384252   110.65510136   126.28188792
 H      4   3   2     1.063766891758   111.10935303   226.92255036
 H      4   3   2     1.092794582710   107.38651941   107.72206612
 H      5   4   3     1.101680534456   114.89241774   255.64620559
 H      5   4   3     1.104581368664    99.30821887   145.00221652
 C     10   3   2     2.917961617294   140.00888377   105.02935087
 C     16  10   3     1.472718574610    65.24150908   219.15349059
 C     17  16  10     1.581960808617   108.82314449   187.02325481
 C     18  17  16     1.546350542406   107.18576685    13.58307647
 C     19  18  17     1.543826415113   105.96434510   346.77748673
 H     16  10   3     1.131238259608    68.07191780    89.18756068
 H     16  10   3     1.042353107157    82.21492933   339.05360059
 H     17  16  10     1.117497203576   117.35382079    68.92020420
 H     17  16  10     1.131856881412   106.86862590   308.13527509
 H     18  17  16     1.091146186356   109.31344980   252.77672109
 H     18  17  16     1.097360469490   111.30363719   139.47944253
 H     19  18  17     1.075453392760   107.02081342   226.15176535
 H     19  18  17     1.131415043209   104.95184322   109.02197838
 H     20  19  18     1.123120652468   106.54980109   255.27870941
 H     20  19  18     1.074523150053   118.15283655   128.82075538
 C     13   4   3     5.546214925515   113.09788614    92.71221946
 C     31  13   4     1.576927392114    17.50626661   342.70984881
 C     32  31  13     1.524139101263   110.82845641   239.78023275
 C     33  32  31     1.495225735466   105.83636997     3.87277755
 C     31  13   4     1.539350512392   105.51695169   262.11043152
 H     31  13   4     1.081341759112    94.08567649   146.55531998
 H     31  13   4     1.098407938791   120.17822976    32.11514871
 H     32  31  13     1.098453458277   108.59667174   111.40348099
 H     32  31  13     1.094897255454   107.82769628     1.73592352
 H     33  32  31     1.098817546274   114.87623793   248.66171556
 H     33  32  31     1.103494449465   109.32941183   133.85396635
 H     34  33  32     1.076336378647   113.38618095   248.14232811
 H     34  33  32     1.113193604006   119.41195754   143.62441644
 H     35  31  13     1.092657311329   114.06997338   168.24489801
 H     35  31  13     1.144945413546   108.85549149   282.49666121
 C     11   3   2     4.852267511175   123.77740333    86.60892769
 C     46  11   3     1.563329779669    16.50833246   151.58093838
 C     47  46  11     1.521216618368   106.51420109   256.02366331
 C     48  47  46     1.534470592745   108.10515868     9.52656560
 C     46  11   3     1.493351934408   110.32153886    59.21861402
 H     46  11   3     1.075220907535    91.15318455   307.96883139
 H     46  11   3     1.080509139249   129.80649285   198.29111237
 H     47  46  11     1.062308806327   100.96190646   144.79569179
 H     47  46  11     1.080092588624   115.27706123    30.06948273
 H     48  47  46     1.098817546274   105.89167238   244.20458318
 H     48  47  46     1.095125563577   111.99014016   125.04545692
 H     49  48  47     1.092382716817   108.25596384   239.04967614
 H     49  48  47     1.110765501805   110.18785699   109.25068925
 H     50  46  11     1.088990358084   106.80968809   144.99986735
 H     50  46  11     1.076568622987   111.39575560   263.94292540
 C     11   3   2     2.658965964431   129.13912219   276.12481951
 C     61  11   3     1.579715164199   117.09119187   257.30381487
 C     62  61  11     1.510827587781   106.22845791   148.81672617
 C     63  62  61     1.578163489630   106.73856074    23.30527249
 C     61  11   3     1.516113452219   136.44433414    77.35257970
 H     61  11   3     1.111035552986    53.52481979   165.22218853
 H     61  11   3     1.074430081485    56.62050283   351.44544271
 H     62  61  11     1.101680534456   109.87631073    36.50620277
 H     62  61  11     1.055130323704   118.36589120   278.69672964
 H     63  62  61     1.075406899736   108.20120508   267.66974461
 H     63  62  61     1.121561411604   109.85080110   147.25269939
 H     64  63  62     1.110405331399   112.81479898   236.10885375
 H     64  63  62     1.111980215651   104.95950790   105.88410443
 H     65  61  11     1.090687856355   112.52221066   321.07348124
 H     65  61  11     1.125788612485   120.11978303    82.39550712
 C     72  64  63     2.922481822014   142.54520463    47.36993817
 C     76  72  64     1.583350877096    97.42899753   107.34284927
 C     77  76  72     1.543567296881   106.26942556   102.77337873
 C     78  77  76     1.594521871910   107.38256558     4.05752884
 C     79  78  77     1.545412566275   103.15221911   335.43531093
 H     76  72  64     1.077450694928   137.25383878   331.29778026
 H     76  72  64     1.124899995555    30.70560350   345.74754224
 H     77  76  72     1.117944542453   108.03776496   337.34369567
 H     77  76  72     1.141095964413   101.98231366   223.44983147
 H     78  77  76     1.098453458277   108.37170550   246.27459911
 H     78  77  76     1.069065012055   118.19641935   119.31334794
 H     79  78  77     1.061602562167    95.76724135   214.13781864
 H     79  78  77     1.112025179571   116.34574879   100.61168233
 H     80  79  78     1.100590750461   109.07668549   286.92277957
 H     80  79  78     1.096448813215   108.44075415   163.52977333

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     3.023266530147     0.00000000     0.00000000
 C      2   1   0     2.953056110390   107.17390460     0.00000000
 C      3   2   1     2.906248889853   107.64293662     2.52186575
 C      4   3   2     2.868527087764   106.65277208   347.38423611
 H      1   2   3     2.073366315908   110.00164529   249.75562197
 H      1   2   3     2.066638230079   117.77045028   126.47672868
 H      2   1   3     1.965496875315   110.01764261   230.15295527
 H      2   1   3     2.014575691003   112.86473849   113.46302584
 H      3   2   1     2.135724969944   102.47815200   247.32047330
 H      3   2   1     2.082989151769   110.65510136   126.28188792
 H      4   3   2     2.010228095755   111.10935303   226.92255036
 H      4   3   2     2.065082481954   107.38651941   107.72206612
 H      5   4   3     2.081874497194   114.89241774   255.64620559
 H      5   4   3     2.087356279407    99.30821887   145.00221652
 C     10   3   2     5.514148325979   140.00888377   105.02935087
 C     16  10   3     2.783034778351    65.24150908   219.15349059
 C     17  16  10     2.989472682883   108.82314449   187.02325481
 C     18  17  16     2.922179032188   107.18576685    13.58307647
 C     19  18  17     2.917409122877   105.96434510   346.77748673
 H     16  10   3     2.137730502872    68.07191780    89.18756068
 H     16  10   3     1.969761907369    82.21492933   339.05360059
 H     17  16  10     2.111763670181   117.35382079    68.92020420
 H     17  16  10     2.138899528663   106.86862590   308.13527509
 H     18  17  16     2.061967464286   109.31344980   252.77672109
 H     18  17  16     2.073710757528   111.30363719   139.47944253
 H     19  18  17     2.032312382114   107.02081342   226.15176535
 H     19  18  17     2.138064575464   104.95184322   109.02197838
 H     20  19  18     2.122390448515   106.54980109   255.27870941
 H     20  19  18     2.030554478159   118.15283655   128.82075538
 C     13   4   3    10.480827289089   113.09788614    92.71221946
 C     31  13   4     2.979960904174    17.50626661   342.70984881
 C     32  31  13     2.880205491389   110.82845641   239.78023275
 C     33  32  31     2.825567148422   105.83636997     3.87277755
 C     31  13   4     2.908950892531   105.51695169   262.11043152
 H     31  13   4     2.043439781895    94.08567649   146.55531998
 H     31  13   4     2.075690187641   120.17822976    32.11514871
 H     32  31  13     2.075776207002   108.59667174   111.40348099
 H     32  31  13     2.069055957589   107.82769628     1.73592352
 H     33  32  31     2.076464233606   114.87623793   248.66171556
 H     33  32  31     2.085302299791   109.32941183   133.85396635
 H     34  33  32     2.033980983620   113.38618095   248.14232811
 H     34  33  32     2.103631045604   119.41195754   143.62441644
 H     35  31  13     2.064823076638   114.06997338   168.24489801
 H     35  31  13     2.163633269891   108.85549149   282.49666121
 C     11   3   2     9.169456724644   123.77740333    86.60892769
 C     46  11   3     2.954265140578    16.50833246   151.58093838
 C     47  46  11     2.874682799086   106.51420109   256.02366331
 C     48  47  46     2.899729180844   108.10515868     9.52656560
 C     46  11   3     2.822026177593   110.32153886    59.21861402
 H     46  11   3     2.031873048707    91.15318455   307.96883139
 H     46  11   3     2.041866358379   129.80649285   198.29111237
 H     47  46  11     2.007472713611   100.96190646   144.79569179
 H     47  46  11     2.041079191777   115.27706123    30.06948273
 H     48  47  46     2.076464233606   105.89167238   244.20458318
 H     48  47  46     2.069487397417   111.99014016   125.04545692
 H     49  48  47     2.064304168213   108.25596384   239.04967614
 H     49  48  47     2.099042597419   110.18785699   109.25068925
 H     50  46  11     2.057893539260   106.80968809   144.99986735
 H     50  46  11     2.034419861818   111.39575560   263.94292540
 C     11   3   2     5.024717472192   129.13912219   276.12481951
 C     61  11   3     2.985229029938   117.09119187   257.30381487
 C     62  61  11     2.855050376479   106.22845791   148.81672617
 C     63  62  61     2.982296789953   106.73856074    23.30527249
 C     61  11   3     2.865039212648   136.44433414    77.35257970
 H     61  11   3     2.099552920194    53.52481979   165.22218853
 H     61  11   3     2.030378604053    56.62050283   351.44544271
 H     62  61  11     2.081874497194   109.87631073    36.50620277
 H     62  61  11     1.993907347396   118.36589120   278.69672964
 H     63  62  61     2.032224523031   108.20120508   267.66974461
 H     63  62  61     2.119443910306   109.85080110   147.25269939
 H     64  63  62     2.098361973991   112.81479898   236.10885375
 H     64  63  62     2.101338073920   104.95950790   105.88410443
 H     65  61  11     2.061101346104   112.52221066   321.07348124
 H     65  61  11     2.127432162283   120.11978303    82.39550712
 C     72  64  63     5.522690274969   142.54520463    47.36993817
 C     76  72  64     2.992099531615    97.42899753   107.34284927
 C     77  76  72     2.916919460382   106.26942556   102.77337873
 C     78  77  76     3.013209652458   107.38256558     4.05752884
 C     79  78  77     2.920406514180   103.15221911   335.43531093
 H     76  72  64     2.036086736216   137.25383878   331.29778026
 H     76  72  64     2.125752919648    30.70560350   345.74754224
 H     77  76  72     2.112609018148   108.03776496   337.34369567
 H     77  76  72     2.156358865264   101.98231366   223.44983147
 H     78  77  76     2.075776207002   108.37170550   246.27459911
 H     78  77  76     2.020240092141   118.19641935   119.31334794
 H     79  78  77     2.006138105565    95.76724135   214.13781864
 H     79  78  77     2.101423043414   116.34574879   100.61168233
 H     80  79  78     2.079815103898   109.07668549   286.92277957
 H     80  79  78     2.071987976839   108.44075415   163.52977333

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     87250
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    158545
          la=0 lb=0:  30492 shell pairs
          la=1 lb=0:  27494 shell pairs
          la=1 lb=1:   6273 shell pairs
          la=2 lb=0:  10129 shell pairs
          la=2 lb=1:   4527 shell pairs
          la=2 lb=2:    844 shell pairs
          la=3 lb=0:   4600 shell pairs
          la=3 lb=1:   2027 shell pairs
          la=3 lb=2:    712 shell pairs
          la=3 lb=3:    152 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=   3033.194128202799 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 123.4 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3033.1941282028 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.630e-05
Time for diagonalization                   ...    0.254 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.242 sec
Total time needed                          ...    0.508 sec

Time for model grid setup =    0.910 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.3 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 (   3.2 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                  ...    46642
Total number of batches                      ...      786
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
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                  ...    94894
Total number of batches                      ...     1523
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1054
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                  ...   204358
Total number of batches                      ...     3241
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2271
UseSFitting                                  ... on

Time for X-Grid setup             =    4.558 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4512641508   0.000000000000 0.03207534  0.00042380  0.2185806 0.7000
  1  -1170.0752605636  -0.623996412731 0.02502246  0.00034059  0.1628640 0.7000
                               ***Turning on DIIS***
  2  -1170.4446231795  -0.369362615897 0.01793579  0.00022864  0.1208352 0.7000
  3  -1174.7639972749  -4.319374095401 0.04413548  0.00050211  0.0890931 0.0000
  4  -1170.9943286619   3.769668612944 0.00522198  0.00009123  0.0081834 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  -1171.22792889  -0.2336002327  0.000967  0.000967  0.002562  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20253130   0.0253975914  0.000308  0.000395  0.003093  0.000038
  7  -1171.20266033  -0.0001290241  0.000134  0.000292  0.000946  0.000015
  8  -1171.20267997  -0.0000196410  0.000044  0.000043  0.000355  0.000004
  9  -1171.20268123  -0.0000012639  0.000010  0.000011  0.000040  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.414255957 Eh
New exchange energy                            =   -177.414455828 Eh
Exchange energy change after final integration =     -0.000199870 Eh
Total energy after final integration           =  -1171.202881114 Eh
Final COS-X integration done in                =    45.254 sec

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

Total Energy       :        -1171.20288111 Eh          -31870.05064 eV

Components:
Nuclear Repulsion  :         3033.19412820 Eh           82537.40835 eV
Electronic Energy  :        -4204.39700932 Eh         -114407.45899 eV
One Electron Energy:        -7619.35569686 Eh         -207333.20913 eV
Two Electron Energy:         3414.95868755 Eh           92925.75014 eV
Max COSX asymmetry :            0.00000668 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2341.29892821 Eh          -63709.98279 eV
Kinetic Energy     :         1170.09604709 Eh           31839.93215 eV
Virial Ratio       :            2.00094593


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

  Last Energy change         ...   -1.1367e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0584e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2784e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4197e-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     -11.224934      -305.4460 
   1   2.0000     -11.219729      -305.3043 
   2   2.0000     -11.217817      -305.2523 
   3   2.0000     -11.217214      -305.2359 
   4   2.0000     -11.217107      -305.2330 
   5   2.0000     -11.216957      -305.2289 
   6   2.0000     -11.216388      -305.2134 
   7   2.0000     -11.216346      -305.2123 
   8   2.0000     -11.215517      -305.1897 
   9   2.0000     -11.215024      -305.1763 
  10   2.0000     -11.214855      -305.1717 
  11   2.0000     -11.212697      -305.1130 
  12   2.0000     -11.212470      -305.1068 
  13   2.0000     -11.212460      -305.1065 
  14   2.0000     -11.212268      -305.1013 
  15   2.0000     -11.211418      -305.0782 
  16   2.0000     -11.210263      -305.0468 
  17   2.0000     -11.209437      -305.0243 
  18   2.0000     -11.209051      -305.0138 
  19   2.0000     -11.208562      -305.0005 
  20   2.0000     -11.208280      -304.9928 
  21   2.0000     -11.206542      -304.9455 
  22   2.0000     -11.205360      -304.9134 
  23   2.0000     -11.204267      -304.8836 
  24   2.0000     -11.204002      -304.8764 
  25   2.0000     -11.202750      -304.8423 
  26   2.0000     -11.201450      -304.8069 
  27   2.0000     -11.201234      -304.8011 
  28   2.0000     -11.200349      -304.7770 
  29   2.0000     -11.197114      -304.6890 
  30   2.0000      -1.107610       -30.1396 
  31   2.0000      -1.105687       -30.0873 
  32   2.0000      -1.105667       -30.0867 
  33   2.0000      -1.102842       -30.0099 
  34   2.0000      -1.100447       -29.9447 
  35   2.0000      -1.099444       -29.9174 
  36   2.0000      -0.970759       -26.4157 
  37   2.0000      -0.969374       -26.3780 
  38   2.0000      -0.964041       -26.2329 
  39   2.0000      -0.962797       -26.1990 
  40   2.0000      -0.959769       -26.1166 
  41   2.0000      -0.956887       -26.0382 
  42   2.0000      -0.955402       -25.9978 
  43   2.0000      -0.952619       -25.9221 
  44   2.0000      -0.951212       -25.8838 
  45   2.0000      -0.949872       -25.8473 
  46   2.0000      -0.949696       -25.8425 
  47   2.0000      -0.944466       -25.7002 
  48   2.0000      -0.779889       -21.2219 
  49   2.0000      -0.775850       -21.1120 
  50   2.0000      -0.774141       -21.0655 
  51   2.0000      -0.773899       -21.0589 
  52   2.0000      -0.771925       -21.0051 
  53   2.0000      -0.771554       -20.9951 
  54   2.0000      -0.765307       -20.8251 
  55   2.0000      -0.764967       -20.8158 
  56   2.0000      -0.763907       -20.7870 
  57   2.0000      -0.761760       -20.7285 
  58   2.0000      -0.760357       -20.6904 
  59   2.0000      -0.757828       -20.6215 
  60   2.0000      -0.661930       -18.0120 
  61   2.0000      -0.661356       -17.9964 
  62   2.0000      -0.655867       -17.8470 
  63   2.0000      -0.654213       -17.8020 
  64   2.0000      -0.650531       -17.7018 
  65   2.0000      -0.645808       -17.5733 
  66   2.0000      -0.639366       -17.3980 
  67   2.0000      -0.635743       -17.2994 
  68   2.0000      -0.631601       -17.1867 
  69   2.0000      -0.629213       -17.1218 
  70   2.0000      -0.628123       -17.0921 
  71   2.0000      -0.623195       -16.9580 
  72   2.0000      -0.586548       -15.9608 
  73   2.0000      -0.580418       -15.7940 
  74   2.0000      -0.578338       -15.7374 
  75   2.0000      -0.577724       -15.7207 
  76   2.0000      -0.574813       -15.6415 
  77   2.0000      -0.574403       -15.6303 
  78   2.0000      -0.570768       -15.5314 
  79   2.0000      -0.567762       -15.4496 
  80   2.0000      -0.564879       -15.3711 
  81   2.0000      -0.564446       -15.3594 
  82   2.0000      -0.562457       -15.3052 
  83   2.0000      -0.548451       -14.9241 
  84   2.0000      -0.495252       -13.4765 
  85   2.0000      -0.491316       -13.3694 
  86   2.0000      -0.488836       -13.3019 
  87   2.0000      -0.486928       -13.2500 
  88   2.0000      -0.483745       -13.1634 
  89   2.0000      -0.482233       -13.1222 
  90   2.0000      -0.479446       -13.0464 
  91   2.0000      -0.477883       -13.0038 
  92   2.0000      -0.476059       -12.9542 
  93   2.0000      -0.474678       -12.9167 
  94   2.0000      -0.473991       -12.8979 
  95   2.0000      -0.471227       -12.8227 
  96   2.0000      -0.470454       -12.8017 
  97   2.0000      -0.466698       -12.6995 
  98   2.0000      -0.465431       -12.6650 
  99   2.0000      -0.463344       -12.6082 
 100   2.0000      -0.461574       -12.5601 
 101   2.0000      -0.460281       -12.5249 
 102   2.0000      -0.457513       -12.4496 
 103   2.0000      -0.456137       -12.4121 
 104   2.0000      -0.455415       -12.3925 
 105   2.0000      -0.452641       -12.3170 
 106   2.0000      -0.451364       -12.2822 
 107   2.0000      -0.449250       -12.2247 
 108   2.0000      -0.448400       -12.2016 
 109   2.0000      -0.445431       -12.1208 
 110   2.0000      -0.443848       -12.0777 
 111   2.0000      -0.441252       -12.0071 
 112   2.0000      -0.439779       -11.9670 
 113   2.0000      -0.433107       -11.7854 
 114   2.0000      -0.430812       -11.7230 
 115   2.0000      -0.430002       -11.7009 
 116   2.0000      -0.426552       -11.6071 
 117   2.0000      -0.425111       -11.5679 
 118   2.0000      -0.422742       -11.5034 
 119   2.0000      -0.420298       -11.4369 
 120   0.0000       0.104775         2.8511 
 121   0.0000       0.118873         3.2347 
 122   0.0000       0.124365         3.3841 
 123   0.0000       0.130333         3.5465 
 124   0.0000       0.138510         3.7690 
 125   0.0000       0.146260         3.9799 
 126   0.0000       0.146693         3.9917 
 127   0.0000       0.149640         4.0719 
 128   0.0000       0.155169         4.2224 
 129   0.0000       0.160862         4.3773 
 130   0.0000       0.163050         4.4368 
 131   0.0000       0.164660         4.4806 
 132   0.0000       0.167481         4.5574 
 133   0.0000       0.171042         4.6543 
 134   0.0000       0.178288         4.8515 
 135   0.0000       0.181501         4.9389 
 136   0.0000       0.182807         4.9744 
 137   0.0000       0.186118         5.0645 
 138   0.0000       0.186989         5.0882 
 139   0.0000       0.187707         5.1078 
 140   0.0000       0.191643         5.2149 
 141   0.0000       0.192922         5.2497 
 142   0.0000       0.195416         5.3175 
 143   0.0000       0.197253         5.3675 
 144   0.0000       0.201001         5.4695 
 145   0.0000       0.202499         5.5103 
 146   0.0000       0.205740         5.5985 
 147   0.0000       0.207015         5.6332 
 148   0.0000       0.213430         5.8077 
 149   0.0000       0.216770         5.8986 
 150   0.0000       0.218259         5.9391 
 151   0.0000       0.219987         5.9862 
 152   0.0000       0.226341         6.1591 
 153   0.0000       0.228114         6.2073 
 154   0.0000       0.230798         6.2803 
 155   0.0000       0.236479         6.4349 
 156   0.0000       0.241969         6.5843 
 157   0.0000       0.243428         6.6240 
 158   0.0000       0.245924         6.6919 
 159   0.0000       0.246782         6.7153 
 160   0.0000       0.248059         6.7500 
 161   0.0000       0.252629         6.8744 
 162   0.0000       0.254993         6.9387 
 163   0.0000       0.256026         6.9668 
 164   0.0000       0.261221         7.1082 
 165   0.0000       0.263983         7.1833 
 166   0.0000       0.265277         7.2185 
 167   0.0000       0.267134         7.2691 
 168   0.0000       0.269430         7.3316 
 169   0.0000       0.270598         7.3634 
 170   0.0000       0.278829         7.5873 
 171   0.0000       0.279351         7.6015 
 172   0.0000       0.282305         7.6819 
 173   0.0000       0.283499         7.7144 
 174   0.0000       0.286362         7.7923 
 175   0.0000       0.287338         7.8189 
 176   0.0000       0.288752         7.8573 
 177   0.0000       0.291227         7.9247 
 178   0.0000       0.293788         7.9944 
 179   0.0000       0.295097         8.0300 
 180   0.0000       0.297347         8.0912 
 181   0.0000       0.300981         8.1901 
 182   0.0000       0.306441         8.3387 
 183   0.0000       0.309743         8.4285 
 184   0.0000       0.310945         8.4612 
 185   0.0000       0.311154         8.4669 
 186   0.0000       0.315423         8.5831 
 187   0.0000       0.320419         8.7191 
 188   0.0000       0.324054         8.8180 
 189   0.0000       0.325182         8.8486 
 190   0.0000       0.327101         8.9009 
 191   0.0000       0.330097         8.9824 
 192   0.0000       0.336746         9.1633 
 193   0.0000       0.337755         9.1908 
 194   0.0000       0.342047         9.3076 
 195   0.0000       0.343202         9.3390 
 196   0.0000       0.345681         9.4064 
 197   0.0000       0.346480         9.4282 
 198   0.0000       0.349314         9.5053 
 199   0.0000       0.352718         9.5979 
 200   0.0000       0.357396         9.7252 
 201   0.0000       0.360363         9.8060 
 202   0.0000       0.360791         9.8176 
 203   0.0000       0.363474         9.8906 
 204   0.0000       0.367130         9.9901 
 205   0.0000       0.369892        10.0653 
 206   0.0000       0.372237        10.1291 
 207   0.0000       0.373270        10.1572 
 208   0.0000       0.375922        10.2294 
 209   0.0000       0.380397        10.3511 
 210   0.0000       0.381522        10.3817 
 211   0.0000       0.386072        10.5056 
 212   0.0000       0.389510        10.5991 
 213   0.0000       0.389642        10.6027 
 214   0.0000       0.393533        10.7086 
 215   0.0000       0.398419        10.8415 
 216   0.0000       0.403127        10.9696 
 217   0.0000       0.405830        11.0432 
 218   0.0000       0.409275        11.1369 
 219   0.0000       0.412124        11.2145 
 220   0.0000       0.416628        11.3370 
 221   0.0000       0.417085        11.3495 
 222   0.0000       0.421186        11.4610 
 223   0.0000       0.425200        11.5703 
 224   0.0000       0.430041        11.7020 
 225   0.0000       0.434519        11.8239 
 226   0.0000       0.437760        11.9120 
 227   0.0000       0.438749        11.9390 
 228   0.0000       0.444077        12.0839 
 229   0.0000       0.449811        12.2400 
 230   0.0000       0.452599        12.3159 
 231   0.0000       0.455213        12.3870 
 232   0.0000       0.462294        12.5797 
 233   0.0000       0.465290        12.6612 
 234   0.0000       0.471634        12.8338 
 235   0.0000       0.473231        12.8773 
 236   0.0000       0.479909        13.0590 
 237   0.0000       0.484006        13.1705 
 238   0.0000       0.489981        13.3331 
 239   0.0000       0.491566        13.3762 
 240   0.0000       0.498574        13.5669 
 241   0.0000       0.501145        13.6369 
 242   0.0000       0.504717        13.7340 
 243   0.0000       0.509514        13.8646 
 244   0.0000       0.509745        13.8709 
 245   0.0000       0.514784        14.0080 
 246   0.0000       0.515703        14.0330 
 247   0.0000       0.521097        14.1798 
 248   0.0000       0.523856        14.2548 
 249   0.0000       0.527523        14.3546 
 250   0.0000       0.528523        14.3818 
 251   0.0000       0.531741        14.4694 
 252   0.0000       0.533296        14.5117 
 253   0.0000       0.539157        14.6712 
 254   0.0000       0.541483        14.7345 
 255   0.0000       0.543401        14.7867 
 256   0.0000       0.543436        14.7876 
 257   0.0000       0.546346        14.8668 
 258   0.0000       0.547923        14.9098 
 259   0.0000       0.555028        15.1031 
 260   0.0000       0.556384        15.1400 
 261   0.0000       0.560131        15.2419 
 262   0.0000       0.562223        15.2989 
 263   0.0000       0.565559        15.3896 
 264   0.0000       0.568913        15.4809 
 265   0.0000       0.571749        15.5581 
 266   0.0000       0.572903        15.5895 
 267   0.0000       0.574657        15.6372 
 268   0.0000       0.578080        15.7304 
 269   0.0000       0.578962        15.7544 
 270   0.0000       0.583091        15.8667 
 271   0.0000       0.584477        15.9044 
 272   0.0000       0.586815        15.9681 
 273   0.0000       0.588680        16.0188 
 274   0.0000       0.589896        16.0519 
 275   0.0000       0.591255        16.0889 
 276   0.0000       0.595438        16.2027 
 277   0.0000       0.596125        16.2214 
 278   0.0000       0.597200        16.2506 
 279   0.0000       0.600039        16.3279 
 280   0.0000       0.602277        16.3888 
 281   0.0000       0.603158        16.4128 
 282   0.0000       0.606024        16.4908 
 283   0.0000       0.607226        16.5235 
 284   0.0000       0.609524        16.5860 
 285   0.0000       0.611459        16.6386 
 286   0.0000       0.613260        16.6876 
 287   0.0000       0.615398        16.7458 
 288   0.0000       0.618045        16.8179 
 289   0.0000       0.618388        16.8272 
 290   0.0000       0.619401        16.8548 
 291   0.0000       0.623648        16.9703 
 292   0.0000       0.624417        16.9912 
 293   0.0000       0.625223        17.0132 
 294   0.0000       0.628156        17.0930 
 295   0.0000       0.629829        17.1385 
 296   0.0000       0.631118        17.1736 
 297   0.0000       0.633587        17.2408 
 298   0.0000       0.634415        17.2633 
 299   0.0000       0.641318        17.4512 
 300   0.0000       0.643343        17.5062 
 301   0.0000       0.644451        17.5364 
 302   0.0000       0.645666        17.5695 
 303   0.0000       0.649817        17.6824 
 304   0.0000       0.652204        17.7474 
 305   0.0000       0.653820        17.7914 
 306   0.0000       0.654308        17.8046 
 307   0.0000       0.657724        17.8976 
 308   0.0000       0.660516        17.9735 
 309   0.0000       0.665291        18.1035 
 310   0.0000       0.665714        18.1150 
 311   0.0000       0.668403        18.1882 
 312   0.0000       0.669279        18.2120 
 313   0.0000       0.672004        18.2861 
 314   0.0000       0.675889        18.3919 
 315   0.0000       0.677550        18.4371 
 316   0.0000       0.679290        18.4844 
 317   0.0000       0.681922        18.5560 
 318   0.0000       0.686254        18.6739 
 319   0.0000       0.686929        18.6923 
 320   0.0000       0.690271        18.7832 
 321   0.0000       0.693529        18.8719 
 322   0.0000       0.695527        18.9262 
 323   0.0000       0.700152        19.0521 
 324   0.0000       0.702336        19.1115 
 325   0.0000       0.703307        19.1379 
 326   0.0000       0.704767        19.1777 
 327   0.0000       0.708955        19.2916 
 328   0.0000       0.710445        19.3322 
 329   0.0000       0.713673        19.4200 
 330   0.0000       0.717652        19.5283 
 331   0.0000       0.720532        19.6067 
 332   0.0000       0.723600        19.6901 
 333   0.0000       0.727041        19.7838 
 334   0.0000       0.728694        19.8288 
 335   0.0000       0.731696        19.9104 
 336   0.0000       0.734105        19.9760 
 337   0.0000       0.737380        20.0651 
 338   0.0000       0.741184        20.1687 
 339   0.0000       0.742383        20.2013 
 340   0.0000       0.747851        20.3501 
 341   0.0000       0.750192        20.4138 
 342   0.0000       0.751606        20.4522 
 343   0.0000       0.755182        20.5496 
 344   0.0000       0.760704        20.6998 
 345   0.0000       0.762605        20.7515 
 346   0.0000       0.765936        20.8422 
 347   0.0000       0.769451        20.9378 
 348   0.0000       0.773121        21.0377 
 349   0.0000       0.775492        21.1022 
 350   0.0000       0.780809        21.2469 
 351   0.0000       0.784653        21.3515 
 352   0.0000       0.786168        21.3927 
 353   0.0000       0.790321        21.5057 
 354   0.0000       0.796098        21.6629 
 355   0.0000       0.803219        21.8567 
 356   0.0000       0.806115        21.9355 
 357   0.0000       0.808830        22.0094 
 358   0.0000       0.814556        22.1652 
 359   0.0000       0.818194        22.2642 
 360   0.0000       0.821439        22.3525 
 361   0.0000       0.827917        22.5288 
 362   0.0000       0.828773        22.5521 
 363   0.0000       0.832360        22.6497 
 364   0.0000       0.839845        22.8534 
 365   0.0000       0.843327        22.9481 
 366   0.0000       0.847892        23.0723 
 367   0.0000       0.854171        23.2432 
 368   0.0000       0.860538        23.4164 
 369   0.0000       0.867887        23.6164 
 370   0.0000       0.870640        23.6913 
 371   0.0000       0.874690        23.8015 
 372   0.0000       0.881110        23.9762 
 373   0.0000       0.885770        24.1030 
 374   0.0000       0.887945        24.1622 
 375   0.0000       0.889420        24.2024 
 376   0.0000       0.891494        24.2588 
 377   0.0000       0.893301        24.3080 
 378   0.0000       0.900889        24.5144 
 379   0.0000       0.906248        24.6603 
 380   0.0000       0.908889        24.7321 
 381   0.0000       0.913745        24.8643 
 382   0.0000       0.919781        25.0285 
 383   0.0000       0.929630        25.2965 
 384   0.0000       0.933736        25.4082 
 385   0.0000       0.946086        25.7443 
 386   0.0000       0.954288        25.9675 
 387   0.0000       0.961429        26.1618 
 388   0.0000       0.968107        26.3435 
 389   0.0000       0.977347        26.5950 
 390   0.0000       0.982262        26.7287 
 391   0.0000       0.984703        26.7951 
 392   0.0000       0.991384        26.9769 
 393   0.0000       1.001771        27.2596 
 394   0.0000       1.016668        27.6649 
 395   0.0000       1.028930        27.9986 
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 964   0.0000       3.606375        98.1345 
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 980   0.0000       3.660614        99.6104 
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 988   0.0000       3.691799       100.4590 
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 998   0.0000       3.724996       101.3623 
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 1007   0.0000       3.761649       102.3597 
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 1025   0.0000       3.842368       104.5561 
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 1027   0.0000       3.848813       104.7315 
 1028   0.0000       3.853590       104.8615 
 1029   0.0000       3.854626       104.8897 
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 1052   0.0000       3.978336       108.2560 
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 1054   0.0000       3.993146       108.6590 
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 1056   0.0000       4.003550       108.9421 
 1057   0.0000       4.012236       109.1785 
 1058   0.0000       4.014709       109.2458 
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 1061   0.0000       4.043590       110.0317 
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 1063   0.0000       4.052020       110.2611 
 1064   0.0000       4.055369       110.3522 
 1065   0.0000       4.062358       110.5424 
 1066   0.0000       4.073988       110.8588 
 1067   0.0000       4.079388       111.0058 
 1068   0.0000       4.096524       111.4721 
 1069   0.0000       4.106773       111.7510 
 1070   0.0000       4.110153       111.8429 
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 1075   0.0000       4.131182       112.4152 
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 1077   0.0000       4.142827       112.7321 
 1078   0.0000       4.147002       112.8457 
 1079   0.0000       4.153312       113.0174 
 1080   0.0000       4.165720       113.3550 
 1081   0.0000       4.171767       113.5196 
 1082   0.0000       4.179563       113.7317 
 1083   0.0000       4.183431       113.8369 
 1084   0.0000       4.190224       114.0218 
 1085   0.0000       4.198556       114.2485 
 1086   0.0000       4.201869       114.3387 
 1087   0.0000       4.204956       114.4227 
 1088   0.0000       4.209086       114.5351 
 1089   0.0000       4.213659       114.6595 
 1090   0.0000       4.221886       114.8834 
 1091   0.0000       4.224311       114.9494 
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 1095   0.0000       4.240842       115.3992 
 1096   0.0000       4.241655       115.4213 
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 1098   0.0000       4.250291       115.6563 
 1099   0.0000       4.251805       115.6975 
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 1103   0.0000       4.266320       116.0925 
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 1105   0.0000       4.272405       116.2580 
 1106   0.0000       4.281209       116.4976 
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 1108   0.0000       4.300700       117.0280 
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 1110   0.0000       4.309407       117.2649 
 1111   0.0000       4.314810       117.4120 
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 1117   0.0000       4.339890       118.0944 
 1118   0.0000       4.341907       118.1493 
 1119   0.0000       4.344076       118.2083 
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 1122   0.0000       4.357901       118.5845 
 1123   0.0000       4.371806       118.9629 
 1124   0.0000       4.378713       119.1509 
 1125   0.0000       4.385201       119.3274 
 1126   0.0000       4.387674       119.3947 
 1127   0.0000       4.390884       119.4820 
 1128   0.0000       4.395452       119.6063 
 1129   0.0000       4.400392       119.7408 
 1130   0.0000       4.406680       119.9119 
 1131   0.0000       4.411195       120.0347 
 1132   0.0000       4.414449       120.1233 
 1133   0.0000       4.420097       120.2769 
 1134   0.0000       4.437210       120.7426 
 1135   0.0000       4.450803       121.1125 
 1136   0.0000       4.459977       121.3622 
 1137   0.0000       4.463417       121.4558 
 1138   0.0000       4.468671       121.5987 
 1139   0.0000       4.472276       121.6968 
 1140   0.0000       4.478459       121.8651 
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 1145   0.0000       4.509934       122.7215 
 1146   0.0000       4.513512       122.8189 
 1147   0.0000       4.518421       122.9525 
 1148   0.0000       4.520173       123.0002 
 1149   0.0000       4.527101       123.1887 
 1150   0.0000       4.536936       123.4563 
 1151   0.0000       4.542913       123.6190 
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 1153   0.0000       4.551479       123.8521 
 1154   0.0000       4.562264       124.1455 
 1155   0.0000       4.570445       124.3681 
 1156   0.0000       4.574122       124.4682 
 1157   0.0000       4.579512       124.6148 
 1158   0.0000       4.583763       124.7305 
 1159   0.0000       4.589062       124.8747 
 1160   0.0000       4.592036       124.9556 
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 1164   0.0000       4.615258       125.5876 
 1165   0.0000       4.626504       125.8936 
 1166   0.0000       4.631349       126.0254 
 1167   0.0000       4.636804       126.1738 
 1168   0.0000       4.639326       126.2425 
 1169   0.0000       4.641248       126.2948 
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 1176   0.0000       4.705008       128.0298 
 1177   0.0000       4.709542       128.1532 
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 1179   0.0000       4.742344       129.0457 
 1180   0.0000       4.746600       129.1615 
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 1183   0.0000       4.753125       129.3391 
 1184   0.0000       4.759277       129.5065 
 1185   0.0000       4.769910       129.7958 
 1186   0.0000       4.775854       129.9576 
 1187   0.0000       4.776303       129.9698 
 1188   0.0000       4.780634       130.0877 
 1189   0.0000       4.783073       130.1540 
 1190   0.0000       4.786839       130.2565 
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 1193   0.0000       4.809300       130.8677 
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 1195   0.0000       4.822112       131.2163 
 1196   0.0000       4.836467       131.6070 
 1197   0.0000       4.847672       131.9119 
 1198   0.0000       4.854215       132.0899 
 1199   0.0000       4.864841       132.3790 
 1200   0.0000       4.881506       132.8325 
 1201   0.0000       4.884554       132.9155 
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 1203   0.0000       4.909492       133.5941 
 1204   0.0000       4.921907       133.9319 
 1205   0.0000       4.928565       134.1131 
 1206   0.0000       4.934554       134.2760 
 1207   0.0000       4.945561       134.5756 
 1208   0.0000       4.968683       135.2047 
 1209   0.0000       5.001710       136.1035 
 1210   0.0000       5.003751       136.1590 
 1211   0.0000       5.038156       137.0952 
 1212   0.0000       5.052721       137.4915 
 1213   0.0000       5.057280       137.6156 
 1214   0.0000       5.060301       137.6978 
 1215   0.0000       5.083556       138.3306 
 1216   0.0000       5.094077       138.6169 
 1217   0.0000       5.101168       138.8098 
 1218   0.0000       5.107751       138.9890 
 1219   0.0000       5.121916       139.3744 
 1220   0.0000       5.137328       139.7938 
 1221   0.0000       5.141247       139.9005 
 1222   0.0000       5.146833       140.0524 
 1223   0.0000       5.160607       140.4272 
 1224   0.0000       5.172673       140.7556 
 1225   0.0000       5.178774       140.9216 
 1226   0.0000       5.185135       141.0947 
 1227   0.0000       5.194995       141.3630 
 1228   0.0000       5.224557       142.1674 
 1229   0.0000       5.227503       142.2476 
 1230   0.0000       5.232559       142.3852 
 1231   0.0000       5.236044       142.4800 
 1232   0.0000       5.249523       142.8468 
 1233   0.0000       5.261791       143.1806 
 1234   0.0000       5.269161       143.3812 
 1235   0.0000       5.276802       143.5891 
 1236   0.0000       5.277803       143.6163 
 1237   0.0000       5.285584       143.8281 
 1238   0.0000       5.288086       143.8961 
 1239   0.0000       5.300532       144.2348 
 1240   0.0000       5.307447       144.4230 
 1241   0.0000       5.311328       144.5286 
 1242   0.0000       5.320564       144.7799 
 1243   0.0000       5.329922       145.0346 
 1244   0.0000       5.334999       145.1727 
 1245   0.0000       5.343660       145.4084 
 1246   0.0000       5.369072       146.0999 
 1247   0.0000       5.381683       146.4430 
 1248   0.0000       5.389367       146.6521 
 1249   0.0000       5.397708       146.8791 
 1250   0.0000       5.401811       146.9908 
 1251   0.0000       5.409685       147.2050 
 1252   0.0000       5.417139       147.4079 
 1253   0.0000       5.424704       147.6137 
 1254   0.0000       5.429119       147.7338 
 1255   0.0000       5.431366       147.7950 
 1256   0.0000       5.441677       148.0756 
 1257   0.0000       5.452150       148.3605 
 1258   0.0000       5.467950       148.7905 
 1259   0.0000       5.493045       149.4733 
 1260   0.0000      23.270362       633.2187 
 1261   0.0000      23.307215       634.2216 
 1262   0.0000      23.317982       634.5145 
 1263   0.0000      23.345494       635.2632 
 1264   0.0000      23.376320       636.1020 
 1265   0.0000      23.386038       636.3664 
 1266   0.0000      23.516699       639.9219 
 1267   0.0000      23.545476       640.7050 
 1268   0.0000      23.567814       641.3128 
 1269   0.0000      23.570795       641.3939 
 1270   0.0000      23.584194       641.7585 
 1271   0.0000      23.586793       641.8293 
 1272   0.0000      23.593711       642.0175 
 1273   0.0000      23.600497       642.2022 
 1274   0.0000      23.602512       642.2570 
 1275   0.0000      23.615256       642.6038 
 1276   0.0000      23.621558       642.7753 
 1277   0.0000      23.633771       643.1076 
 1278   0.0000      23.652077       643.6057 
 1279   0.0000      23.660119       643.8246 
 1280   0.0000      23.670556       644.1086 
 1281   0.0000      23.691876       644.6887 
 1282   0.0000      23.699621       644.8995 
 1283   0.0000      23.710678       645.2003 
 1284   0.0000      23.729678       645.7174 
 1285   0.0000      23.735404       645.8732 
 1286   0.0000      23.752535       646.3393 
 1287   0.0000      23.761155       646.5739 
 1288   0.0000      23.782235       647.1475 
 1289   0.0000      23.789656       647.3494 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.163228
   1 C :   -0.180358
   2 C :   -0.166019
   3 C :   -0.119120
   4 C :   -0.188271
   5 H :    0.086225
   6 H :    0.088384
   7 H :    0.097050
   8 H :    0.080370
   9 H :    0.060373
  10 H :    0.086026
  11 H :    0.090670
  12 H :    0.076442
  13 H :    0.082168
  14 H :    0.074829
  15 C :   -0.187830
  16 C :   -0.194349
  17 C :   -0.168222
  18 C :   -0.148171
  19 C :   -0.139578
  20 H :    0.075460
  21 H :    0.085819
  22 H :    0.086258
  23 H :    0.083980
  24 H :    0.080351
  25 H :    0.086532
  26 H :    0.084991
  27 H :    0.083807
  28 H :    0.078910
  29 H :    0.093010
  30 C :   -0.150170
  31 C :   -0.149286
  32 C :   -0.189758
  33 C :   -0.214007
  34 C :   -0.138522
  35 H :    0.087341
  36 H :    0.081061
  37 H :    0.085416
  38 H :    0.076999
  39 H :    0.084724
  40 H :    0.097934
  41 H :    0.084544
  42 H :    0.086193
  43 H :    0.091925
  44 H :    0.072572
  45 C :   -0.153583
  46 C :   -0.166997
  47 C :   -0.170732
  48 C :   -0.134170
  49 C :   -0.160101
  50 H :    0.068726
  51 H :    0.085242
  52 H :    0.066295
  53 H :    0.103853
  54 H :    0.078487
  55 H :    0.068225
  56 H :    0.080111
  57 H :    0.083769
  58 H :    0.072510
  59 H :    0.078951
  60 C :   -0.098555
  61 C :   -0.144565
  62 C :   -0.172848
  63 C :   -0.147276
  64 C :   -0.194928
  65 H :    0.081812
  66 H :    0.033600
  67 H :    0.026312
  68 H :    0.095240
  69 H :    0.084259
  70 H :    0.094810
  71 H :    0.070965
  72 H :    0.086545
  73 H :    0.074868
  74 H :    0.100116
  75 C :   -0.161741
  76 C :   -0.209507
  77 C :   -0.155222
  78 C :   -0.184011
  79 C :   -0.128859
  80 H :    0.095088
  81 H :    0.036236
  82 H :    0.092006
  83 H :    0.089454
  84 H :    0.086646
  85 H :    0.094361
  86 H :    0.081642
  87 H :    0.088594
  88 H :    0.076957
  89 H :    0.093941
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.227284
   1 C :   -0.219558
   2 C :   -0.241197
   3 C :   -0.249729
   4 C :   -0.258227
   5 H :    0.120205
   6 H :    0.119593
   7 H :    0.104243
   8 H :    0.115565
   9 H :    0.132426
  10 H :    0.119071
  11 H :    0.117656
  12 H :    0.118471
  13 H :    0.120817
  14 H :    0.127776
  15 C :   -0.257355
  16 C :   -0.263429
  17 C :   -0.233277
  18 C :   -0.243982
  19 C :   -0.223715
  20 H :    0.129296
  21 H :    0.110742
  22 H :    0.126712
  23 H :    0.127732
  24 H :    0.115784
  25 H :    0.116793
  26 H :    0.119204
  27 H :    0.127841
  28 H :    0.128508
  29 H :    0.116626
  30 C :   -0.228967
  31 C :   -0.233715
  32 C :   -0.260895
  33 C :   -0.262628
  34 C :   -0.238472
  35 H :    0.117023
  36 H :    0.119078
  37 H :    0.118894
  38 H :    0.116316
  39 H :    0.129546
  40 H :    0.126580
  41 H :    0.122393
  42 H :    0.121839
  43 H :    0.116393
  44 H :    0.126657
  45 C :   -0.248861
  46 C :   -0.236357
  47 C :   -0.253524
  48 C :   -0.226782
  49 C :   -0.243277
  50 H :    0.119900
  51 H :    0.117688
  52 H :    0.122438
  53 H :    0.115098
  54 H :    0.129848
  55 H :    0.124707
  56 H :    0.122962
  57 H :    0.125905
  58 H :    0.119824
  59 H :    0.116839
  60 C :   -0.242163
  61 C :   -0.244900
  62 C :   -0.249343
  63 C :   -0.222510
  64 C :   -0.242372
  65 H :    0.125703
  66 H :    0.123741
  67 H :    0.125205
  68 H :    0.110833
  69 H :    0.117671
  70 H :    0.124379
  71 H :    0.117646
  72 H :    0.123476
  73 H :    0.114824
  74 H :    0.121834
  75 C :   -0.242517
  76 C :   -0.242194
  77 C :   -0.234311
  78 C :   -0.237801
  79 C :   -0.246979
  80 H :    0.110394
  81 H :    0.120912
  82 H :    0.120677
  83 H :    0.130050
  84 H :    0.122810
  85 H :    0.117465
  86 H :    0.118080
  87 H :    0.117885
  88 H :    0.128131
  89 H :    0.119618

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.783472  s :     2.783472
      pz      :     1.012271  p :     3.029552
      px      :     1.001874
      py      :     1.015406
      dz2     :     0.049267  d :     0.376081
      dxz     :     0.105772
      dyz     :     0.080687
      dx2y2   :     0.047990
      dxy     :     0.092366
      f0      :     0.005637  f :     0.038179
      f+1     :     0.005989
      f-1     :     0.004676
      f+2     :     0.005013
      f-2     :     0.005735
      f+3     :     0.004962
      f-3     :     0.006166
  1 C s       :     2.775904  s :     2.775904
      pz      :     1.016780  p :     3.036377
      px      :     0.997673
      py      :     1.021925
      dz2     :     0.095949  d :     0.370467
      dxz     :     0.070793
      dyz     :     0.029566
      dx2y2   :     0.097530
      dxy     :     0.076629
      f0      :     0.005322  f :     0.036810
      f+1     :     0.004129
      f-1     :     0.004031
      f+2     :     0.005229
      f-2     :     0.005898
      f+3     :     0.005357
      f-3     :     0.006842
  2 C s       :     2.783144  s :     2.783144
      pz      :     1.012794  p :     3.030300
      px      :     1.004629
      py      :     1.012878
      dz2     :     0.068201  d :     0.387863
      dxz     :     0.085404
      dyz     :     0.069067
      dx2y2   :     0.074632
      dxy     :     0.090559
      f0      :     0.003922  f :     0.039890
      f+1     :     0.005239
      f-1     :     0.005946
      f+2     :     0.005249
      f-2     :     0.006312
      f+3     :     0.007870
      f-3     :     0.005353
  3 C s       :     2.762601  s :     2.762601
      pz      :     1.013356  p :     3.030918
      px      :     1.011119
      py      :     1.006443
      dz2     :     0.053001  d :     0.413277
      dxz     :     0.105207
      dyz     :     0.090785
      dx2y2   :     0.097227
      dxy     :     0.067058
      f0      :     0.004763  f :     0.042933
      f+1     :     0.007243
      f-1     :     0.005295
      f+2     :     0.006356
      f-2     :     0.005562
      f+3     :     0.006375
      f-3     :     0.007340
  4 C s       :     2.767174  s :     2.767174
      pz      :     1.003741  p :     3.024539
      px      :     1.017008
      py      :     1.003789
      dz2     :     0.104528  d :     0.423521
      dxz     :     0.081667
      dyz     :     0.052695
      dx2y2   :     0.109510
      dxy     :     0.075121
      f0      :     0.003559  f :     0.042993
      f+1     :     0.006851
      f-1     :     0.005535
      f+2     :     0.007247
      f-2     :     0.006370
      f+3     :     0.005397
      f-3     :     0.008034
  5 H s       :     0.821371  s :     0.821371
      pz      :     0.019129  p :     0.058424
      px      :     0.018721
      py      :     0.020574
  6 H s       :     0.821817  s :     0.821817
      pz      :     0.021938  p :     0.058591
      px      :     0.019810
      py      :     0.016843
  7 H s       :     0.827165  s :     0.827165
      pz      :     0.016872  p :     0.068593
      px      :     0.015629
      py      :     0.036092
  8 H s       :     0.820681  s :     0.820681
      pz      :     0.033823  p :     0.063754
      px      :     0.015053
      py      :     0.014877
  9 H s       :     0.812715  s :     0.812715
      pz      :     0.015523  p :     0.054859
      px      :     0.015037
      py      :     0.024299
 10 H s       :     0.821875  s :     0.821875
      pz      :     0.030584  p :     0.059054
      px      :     0.015453
      py      :     0.013017
 11 H s       :     0.819292  s :     0.819292
      pz      :     0.024943  p :     0.063052
      px      :     0.024119
      py      :     0.013990
 12 H s       :     0.822057  s :     0.822057
      pz      :     0.020214  p :     0.059472
      px      :     0.012628
      py      :     0.026630
 13 H s       :     0.822571  s :     0.822571
      pz      :     0.030264  p :     0.056612
      px      :     0.011648
      py      :     0.014699
 14 H s       :     0.815012  s :     0.815012
      pz      :     0.011789  p :     0.057213
      px      :     0.013249
      py      :     0.032175
 15 C s       :     2.767042  s :     2.767042
      pz      :     1.010679  p :     3.033643
      px      :     1.012039
      py      :     1.010925
      dz2     :     0.076069  d :     0.413476
      dxz     :     0.085074
      dyz     :     0.090650
      dx2y2   :     0.050665
      dxy     :     0.111019
      f0      :     0.007631  f :     0.043195
      f+1     :     0.003093
      f-1     :     0.007767
      f+2     :     0.007381
      f-2     :     0.005877
      f+3     :     0.005288
      f-3     :     0.006158
 16 C s       :     2.779810  s :     2.779810
      pz      :     1.004079  p :     3.027798
      px      :     1.005948
      py      :     1.017771
      dz2     :     0.091963  d :     0.413614
      dxz     :     0.060543
      dyz     :     0.086254
      dx2y2   :     0.110556
      dxy     :     0.064298
      f0      :     0.003096  f :     0.042206
      f+1     :     0.005987
      f-1     :     0.007825
      f+2     :     0.006241
      f-2     :     0.006843
      f+3     :     0.007297
      f-3     :     0.004916
 17 C s       :     2.787503  s :     2.787503
      pz      :     1.010217  p :     3.021765
      px      :     1.019734
      py      :     0.991815
      dz2     :     0.060912  d :     0.386233
      dxz     :     0.074553
      dyz     :     0.103976
      dx2y2   :     0.087577
      dxy     :     0.059215
      f0      :     0.006933  f :     0.037776
      f+1     :     0.003774
      f-1     :     0.005535
      f+2     :     0.005290
      f-2     :     0.005898
      f+3     :     0.004799
      f-3     :     0.005547
 18 C s       :     2.782954  s :     2.782954
      pz      :     1.014439  p :     3.031270
      px      :     1.014199
      py      :     1.002633
      dz2     :     0.077691  d :     0.389841
      dxz     :     0.060292
      dyz     :     0.086149
      dx2y2   :     0.075167
      dxy     :     0.090542
      f0      :     0.004281  f :     0.039917
      f+1     :     0.005815
      f-1     :     0.005592
      f+2     :     0.007277
      f-2     :     0.005351
      f+3     :     0.005070
      f-3     :     0.006532
 19 C s       :     2.787705  s :     2.787705
      pz      :     1.000422  p :     3.020341
      px      :     1.017525
      py      :     1.002393
      dz2     :     0.080152  d :     0.377675
      dxz     :     0.049846
      dyz     :     0.085931
      dx2y2   :     0.081392
      dxy     :     0.080353
      f0      :     0.003892  f :     0.037996
      f+1     :     0.005811
      f-1     :     0.005722
      f+2     :     0.006406
      f-2     :     0.005433
      f+3     :     0.005794
      f-3     :     0.004937
 20 H s       :     0.819018  s :     0.819018
      pz      :     0.016274  p :     0.051686
      px      :     0.021031
      py      :     0.014381
 21 H s       :     0.822233  s :     0.822233
      pz      :     0.017075  p :     0.067026
      px      :     0.024480
      py      :     0.025470
 22 H s       :     0.818491  s :     0.818491
      pz      :     0.011376  p :     0.054797
      px      :     0.032167
      py      :     0.011255
 23 H s       :     0.819905  s :     0.819905
      pz      :     0.026834  p :     0.052362
      px      :     0.015040
      py      :     0.010488
 24 H s       :     0.825030  s :     0.825030
      pz      :     0.015880  p :     0.059186
      px      :     0.029164
      py      :     0.014142
 25 H s       :     0.824847  s :     0.824847
      pz      :     0.020700  p :     0.058360
      px      :     0.013302
      py      :     0.024357
 26 H s       :     0.819349  s :     0.819349
      pz      :     0.028901  p :     0.061447
      px      :     0.016816
      py      :     0.015730
 27 H s       :     0.819488  s :     0.819488
      pz      :     0.013023  p :     0.052671
      px      :     0.024097
      py      :     0.015552
 28 H s       :     0.817442  s :     0.817442
      pz      :     0.025419  p :     0.054049
      px      :     0.016005
      py      :     0.012625
 29 H s       :     0.821249  s :     0.821249
      pz      :     0.013628  p :     0.062125
      px      :     0.032882
      py      :     0.015615
 30 C s       :     2.782496  s :     2.782496
      pz      :     1.013534  p :     3.026979
      px      :     1.005560
      py      :     1.007885
      dz2     :     0.088804  d :     0.381201
      dxz     :     0.101797
      dyz     :     0.044988
      dx2y2   :     0.090543
      dxy     :     0.055069
      f0      :     0.005636  f :     0.038291
      f+1     :     0.005545
      f-1     :     0.006693
      f+2     :     0.004001
      f-2     :     0.006065
      f+3     :     0.005579
      f-3     :     0.004773
 31 C s       :     2.776075  s :     2.776075
      pz      :     1.013555  p :     3.021684
      px      :     0.998810
      py      :     1.009319
      dz2     :     0.101545  d :     0.396872
      dxz     :     0.052661
      dyz     :     0.061077
      dx2y2   :     0.070833
      dxy     :     0.110755
      f0      :     0.005034  f :     0.039083
      f+1     :     0.003324
      f-1     :     0.005680
      f+2     :     0.005121
      f-2     :     0.007343
      f+3     :     0.006160
      f-3     :     0.006422
 32 C s       :     2.759996  s :     2.759996
      pz      :     1.023426  p :     3.039611
      px      :     1.009884
      py      :     1.006301
      dz2     :     0.058928  d :     0.417547
      dxz     :     0.089925
      dyz     :     0.091180
      dx2y2   :     0.120278
      dxy     :     0.057236
      f0      :     0.007013  f :     0.043740
      f+1     :     0.005134
      f-1     :     0.004590
      f+2     :     0.006391
      f-2     :     0.006266
      f+3     :     0.006925
      f-3     :     0.007420
 33 C s       :     2.763804  s :     2.763804
      pz      :     1.017675  p :     3.034743
      px      :     1.019968
      py      :     0.997100
      dz2     :     0.098675  d :     0.422630
      dxz     :     0.056828
      dyz     :     0.068065
      dx2y2   :     0.077594
      dxy     :     0.121468
      f0      :     0.004286  f :     0.041451
      f+1     :     0.005192
      f-1     :     0.004378
      f+2     :     0.006029
      f-2     :     0.007526
      f+3     :     0.006019
      f-3     :     0.008021
 34 C s       :     2.784341  s :     2.784341
      pz      :     1.006682  p :     3.016337
      px      :     1.009077
      py      :     1.000578
      dz2     :     0.082994  d :     0.399423
      dxz     :     0.051621
      dyz     :     0.110156
      dx2y2   :     0.100762
      dxy     :     0.053890
      f0      :     0.005278  f :     0.038370
      f+1     :     0.006256
      f-1     :     0.005883
      f+2     :     0.004408
      f-2     :     0.006432
      f+3     :     0.005962
      f-3     :     0.004151
 35 H s       :     0.822468  s :     0.822468
      pz      :     0.012403  p :     0.060509
      px      :     0.013946
      py      :     0.034160
 36 H s       :     0.823166  s :     0.823166
      pz      :     0.025528  p :     0.057756
      px      :     0.019460
      py      :     0.012768
 37 H s       :     0.823085  s :     0.823085
      pz      :     0.032444  p :     0.058022
      px      :     0.013217
      py      :     0.012361
 38 H s       :     0.824408  s :     0.824408
      pz      :     0.014259  p :     0.059277
      px      :     0.025131
      py      :     0.019887
 39 H s       :     0.813243  s :     0.813243
      pz      :     0.017026  p :     0.057211
      px      :     0.012476
      py      :     0.027709
 40 H s       :     0.816110  s :     0.816110
      pz      :     0.016774  p :     0.057310
      px      :     0.028739
      py      :     0.011797
 41 H s       :     0.814438  s :     0.814438
      pz      :     0.017638  p :     0.063169
      px      :     0.022172
      py      :     0.023358
 42 H s       :     0.820805  s :     0.820805
      pz      :     0.031500  p :     0.057356
      px      :     0.011769
      py      :     0.014087
 43 H s       :     0.824607  s :     0.824607
      pz      :     0.012366  p :     0.059000
      px      :     0.034643
      py      :     0.011991
 44 H s       :     0.822859  s :     0.822859
      pz      :     0.021310  p :     0.050484
      px      :     0.012192
      py      :     0.016982
 45 C s       :     2.763769  s :     2.763769
      pz      :     1.006071  p :     3.025572
      px      :     1.018026
      py      :     1.001475
      dz2     :     0.113792  d :     0.416068
      dxz     :     0.058805
      dyz     :     0.060000
      dx2y2   :     0.074207
      dxy     :     0.109263
      f0      :     0.003854  f :     0.043452
      f+1     :     0.006916
      f-1     :     0.005307
      f+2     :     0.007902
      f-2     :     0.006031
      f+3     :     0.005544
      f-3     :     0.007899
 46 C s       :     2.768413  s :     2.768413
      pz      :     1.013491  p :     3.033470
      px      :     1.012428
      py      :     1.007550
      dz2     :     0.069337  d :     0.393181
      dxz     :     0.065313
      dyz     :     0.103704
      dx2y2   :     0.100686
      dxy     :     0.054141
      f0      :     0.005379  f :     0.041294
      f+1     :     0.004504
      f-1     :     0.007160
      f+2     :     0.005820
      f-2     :     0.006961
      f+3     :     0.007079
      f-3     :     0.004389
 47 C s       :     2.770050  s :     2.770050
      pz      :     1.010376  p :     3.034274
      px      :     1.019309
      py      :     1.004589
      dz2     :     0.090715  d :     0.406265
      dxz     :     0.081780
      dyz     :     0.058507
      dx2y2   :     0.080953
      dxy     :     0.094311
      f0      :     0.005052  f :     0.042936
      f+1     :     0.007539
      f-1     :     0.004425
      f+2     :     0.005330
      f-2     :     0.007743
      f+3     :     0.007350
      f-3     :     0.005496
 48 C s       :     2.786890  s :     2.786890
      pz      :     1.003062  p :     3.019642
      px      :     1.015179
      py      :     1.001400
      dz2     :     0.079075  d :     0.380952
      dxz     :     0.036205
      dyz     :     0.098490
      dx2y2   :     0.090443
      dxy     :     0.076740
      f0      :     0.003921  f :     0.039299
      f+1     :     0.003966
      f-1     :     0.006321
      f+2     :     0.004719
      f-2     :     0.008465
      f+3     :     0.004476
      f-3     :     0.007431
 49 C s       :     2.771573  s :     2.771573
      pz      :     1.006312  p :     3.027622
      px      :     1.020775
      py      :     1.000535
      dz2     :     0.063420  d :     0.401549
      dxz     :     0.099667
      dyz     :     0.087056
      dx2y2   :     0.087944
      dxy     :     0.063462
      f0      :     0.006527  f :     0.042533
      f+1     :     0.006603
      f-1     :     0.005033
      f+2     :     0.006692
      f-2     :     0.005678
      f+3     :     0.006494
      f-3     :     0.005505
 50 H s       :     0.819046  s :     0.819046
      pz      :     0.013738  p :     0.061054
      px      :     0.025612
      py      :     0.021704
 51 H s       :     0.822084  s :     0.822084
      pz      :     0.032671  p :     0.060228
      px      :     0.014638
      py      :     0.012918
 52 H s       :     0.813583  s :     0.813583
      pz      :     0.025982  p :     0.063979
      px      :     0.014533
      py      :     0.023464
 53 H s       :     0.823914  s :     0.823914
      pz      :     0.014088  p :     0.060988
      px      :     0.033681
      py      :     0.013219
 54 H s       :     0.811804  s :     0.811804
      pz      :     0.014041  p :     0.058348
      px      :     0.015481
      py      :     0.028827
 55 H s       :     0.817243  s :     0.817243
      pz      :     0.029993  p :     0.058050
      px      :     0.015891
      py      :     0.012166
 56 H s       :     0.817962  s :     0.817962
      pz      :     0.013534  p :     0.059076
      px      :     0.030934
      py      :     0.014608
 57 H s       :     0.818334  s :     0.818334
      pz      :     0.028089  p :     0.055762
      px      :     0.011414
      py      :     0.016258
 58 H s       :     0.821689  s :     0.821689
      pz      :     0.022492  p :     0.058487
      px      :     0.023365
      py      :     0.012630
 59 H s       :     0.822556  s :     0.822556
      pz      :     0.016744  p :     0.060605
      px      :     0.014841
      py      :     0.029020
 60 C s       :     2.775956  s :     2.775956
      pz      :     1.026180  p :     3.032400
      px      :     1.005608
      py      :     1.000613
      dz2     :     0.088175  d :     0.394382
      dxz     :     0.082444
      dyz     :     0.043361
      dx2y2   :     0.090344
      dxy     :     0.090059
      f0      :     0.004509  f :     0.039425
      f+1     :     0.006455
      f-1     :     0.002965
      f+2     :     0.004774
      f-2     :     0.006695
      f+3     :     0.008681
      f-3     :     0.005345
 61 C s       :     2.770829  s :     2.770829
      pz      :     1.020617  p :     3.031875
      px      :     0.997332
      py      :     1.013925
      dz2     :     0.052456  d :     0.401713
      dxz     :     0.096471
      dyz     :     0.055505
      dx2y2   :     0.098991
      dxy     :     0.098290
      f0      :     0.005641  f :     0.040483
      f+1     :     0.003319
      f-1     :     0.003009
      f+2     :     0.005847
      f-2     :     0.005122
      f+3     :     0.008149
      f-3     :     0.009396
 62 C s       :     2.778847  s :     2.778847
      pz      :     1.015937  p :     3.028830
      px      :     0.999029
      py      :     1.013864
      dz2     :     0.064426  d :     0.400619
      dxz     :     0.069245
      dyz     :     0.082151
      dx2y2   :     0.082952
      dxy     :     0.101845
      f0      :     0.004443  f :     0.041046
      f+1     :     0.005184
      f-1     :     0.004484
      f+2     :     0.004257
      f-2     :     0.006364
      f+3     :     0.006370
      f-3     :     0.009944
 63 C s       :     2.805883  s :     2.805883
      pz      :     1.026751  p :     3.026495
      px      :     1.004954
      py      :     0.994790
      dz2     :     0.066552  d :     0.355027
      dxz     :     0.058816
      dyz     :     0.061716
      dx2y2   :     0.082723
      dxy     :     0.085220
      f0      :     0.004033  f :     0.035105
      f+1     :     0.004719
      f-1     :     0.003505
      f+2     :     0.005266
      f-2     :     0.004322
      f+3     :     0.005751
      f-3     :     0.007509
 64 C s       :     2.788919  s :     2.788919
      pz      :     1.021964  p :     3.029309
      px      :     1.012193
      py      :     0.995152
      dz2     :     0.097600  d :     0.386299
      dxz     :     0.046112
      dyz     :     0.067910
      dx2y2   :     0.110322
      dxy     :     0.064356
      f0      :     0.004812  f :     0.037844
      f+1     :     0.003588
      f-1     :     0.004659
      f+2     :     0.007656
      f-2     :     0.004130
      f+3     :     0.008330
      f-3     :     0.004670
 65 H s       :     0.818318  s :     0.818318
      pz      :     0.013636  p :     0.055978
      px      :     0.014350
      py      :     0.027993
 66 H s       :     0.811666  s :     0.811666
      pz      :     0.035345  p :     0.064593
      px      :     0.015786
      py      :     0.013462
 67 H s       :     0.816619  s :     0.816619
      pz      :     0.030464  p :     0.058176
      px      :     0.015010
      py      :     0.012701
 68 H s       :     0.823509  s :     0.823509
      pz      :     0.023225  p :     0.065658
      px      :     0.028174
      py      :     0.014260
 69 H s       :     0.821037  s :     0.821037
      pz      :     0.031443  p :     0.061292
      px      :     0.014029
      py      :     0.015820
 70 H s       :     0.821791  s :     0.821791
      pz      :     0.015992  p :     0.053830
      px      :     0.019981
      py      :     0.017857
 71 H s       :     0.824061  s :     0.824061
      pz      :     0.017859  p :     0.058293
      px      :     0.024839
      py      :     0.015595
 72 H s       :     0.819587  s :     0.819587
      pz      :     0.031065  p :     0.056937
      px      :     0.012272
      py      :     0.013600
 73 H s       :     0.825709  s :     0.825709
      pz      :     0.015146  p :     0.059468
      px      :     0.030982
      py      :     0.013339
 74 H s       :     0.823732  s :     0.823732
      pz      :     0.031280  p :     0.054434
      px      :     0.010916
      py      :     0.012238
 75 C s       :     2.791845  s :     2.791845
      pz      :     1.030477  p :     3.027395
      px      :     0.994393
      py      :     1.002525
      dz2     :     0.072695  d :     0.386049
      dxz     :     0.075118
      dyz     :     0.057701
      dx2y2   :     0.091022
      dxy     :     0.089513
      f0      :     0.004157  f :     0.037227
      f+1     :     0.002818
      f-1     :     0.003876
      f+2     :     0.006008
      f-2     :     0.005584
      f+3     :     0.007925
      f-3     :     0.006860
 76 C s       :     2.797786  s :     2.797786
      pz      :     1.017885  p :     3.029849
      px      :     1.008933
      py      :     1.003031
      dz2     :     0.043826  d :     0.377221
      dxz     :     0.051059
      dyz     :     0.100187
      dx2y2   :     0.089214
      dxy     :     0.092936
      f0      :     0.003285  f :     0.037338
      f+1     :     0.003975
      f-1     :     0.004698
      f+2     :     0.003743
      f-2     :     0.004746
      f+3     :     0.010140
      f-3     :     0.006752
 77 C s       :     2.784910  s :     2.784910
      pz      :     1.023251  p :     3.029272
      px      :     1.011607
      py      :     0.994414
      dz2     :     0.066421  d :     0.382327
      dxz     :     0.077336
      dyz     :     0.048770
      dx2y2   :     0.101286
      dxy     :     0.088513
      f0      :     0.005017  f :     0.037802
      f+1     :     0.003219
      f-1     :     0.003116
      f+2     :     0.005610
      f-2     :     0.004241
      f+3     :     0.008263
      f-3     :     0.008337
 78 C s       :     2.787862  s :     2.787862
      pz      :     1.025603  p :     3.031248
      px      :     1.006194
      py      :     0.999450
      dz2     :     0.062205  d :     0.381362
      dxz     :     0.072182
      dyz     :     0.066965
      dx2y2   :     0.081738
      dxy     :     0.098272
      f0      :     0.003350  f :     0.037329
      f+1     :     0.004146
      f-1     :     0.003401
      f+2     :     0.004767
      f-2     :     0.005341
      f+3     :     0.006392
      f-3     :     0.009931
 79 C s       :     2.782954  s :     2.782954
      pz      :     1.016674  p :     3.027532
      px      :     1.008995
      py      :     1.001863
      dz2     :     0.093919  d :     0.397331
      dxz     :     0.050900
      dyz     :     0.046898
      dx2y2   :     0.095190
      dxy     :     0.110423
      f0      :     0.005798  f :     0.039163
      f+1     :     0.002798
      f-1     :     0.003043
      f+2     :     0.006430
      f-2     :     0.004214
      f+3     :     0.007677
      f-3     :     0.009203
 80 H s       :     0.827758  s :     0.827758
      pz      :     0.033702  p :     0.061847
      px      :     0.015237
      py      :     0.012908
 81 H s       :     0.824391  s :     0.824391
      pz      :     0.019154  p :     0.054697
      px      :     0.023284
      py      :     0.012259
 82 H s       :     0.823626  s :     0.823626
      pz      :     0.025085  p :     0.055697
      px      :     0.012006
      py      :     0.018605
 83 H s       :     0.817686  s :     0.817686
      pz      :     0.025115  p :     0.052265
      px      :     0.010341
      py      :     0.016808
 84 H s       :     0.819392  s :     0.819392
      pz      :     0.031770  p :     0.057798
      px      :     0.013962
      py      :     0.012066
 85 H s       :     0.818701  s :     0.818701
      pz      :     0.022944  p :     0.063834
      px      :     0.026143
      py      :     0.014747
 86 H s       :     0.815517  s :     0.815517
      pz      :     0.024016  p :     0.066403
      px      :     0.021772
      py      :     0.020615
 87 H s       :     0.825868  s :     0.825868
      pz      :     0.030108  p :     0.056248
      px      :     0.011581
      py      :     0.014559
 88 H s       :     0.814601  s :     0.814601
      pz      :     0.033089  p :     0.057269
      px      :     0.012180
      py      :     0.012000
 89 H s       :     0.822126  s :     0.822126
      pz      :     0.015477  p :     0.058256
      px      :     0.016760
      py      :     0.026018


                      *****************************
                      * 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      6.1632     6.0000    -0.1632     3.9039     3.9039     0.0000
  1 C      6.1804     6.0000    -0.1804     3.9056     3.9056     0.0000
  2 C      6.1660     6.0000    -0.1660     3.8508     3.8508     0.0000
  3 C      6.1191     6.0000    -0.1191     3.8703     3.8703     0.0000
  4 C      6.1883     6.0000    -0.1883     3.9105     3.9105     0.0000
  5 H      0.9138     1.0000     0.0862     0.9778     0.9778    -0.0000
  6 H      0.9116     1.0000     0.0884     0.9792     0.9792     0.0000
  7 H      0.9029     1.0000     0.0971     0.9738     0.9738    -0.0000
  8 H      0.9196     1.0000     0.0804     0.9769     0.9769    -0.0000
  9 H      0.9396     1.0000     0.0604     0.9825     0.9825     0.0000
 10 H      0.9140     1.0000     0.0860     0.9850     0.9850    -0.0000
 11 H      0.9093     1.0000     0.0907     0.9733     0.9733    -0.0000
 12 H      0.9236     1.0000     0.0764     0.9648     0.9648     0.0000
 13 H      0.9178     1.0000     0.0822     0.9718     0.9718     0.0000
 14 H      0.9252     1.0000     0.0748     0.9756     0.9756     0.0000
 15 C      6.1878     6.0000    -0.1878     3.8671     3.8671     0.0000
 16 C      6.1943     6.0000    -0.1943     3.8563     3.8563    -0.0000
 17 C      6.1682     6.0000    -0.1682     3.8899     3.8899    -0.0000
 18 C      6.1482     6.0000    -0.1482     3.9070     3.9070    -0.0000
 19 C      6.1396     6.0000    -0.1396     3.8932     3.8932     0.0000
 20 H      0.9245     1.0000     0.0755     0.9763     0.9763     0.0000
 21 H      0.9142     1.0000     0.0858     0.9770     0.9770     0.0000
 22 H      0.9137     1.0000     0.0863     0.9741     0.9741    -0.0000
 23 H      0.9160     1.0000     0.0840     0.9713     0.9713    -0.0000
 24 H      0.9196     1.0000     0.0804     0.9743     0.9743    -0.0000
 25 H      0.9135     1.0000     0.0865     0.9755     0.9755     0.0000
 26 H      0.9150     1.0000     0.0850     0.9814     0.9814     0.0000
 27 H      0.9162     1.0000     0.0838     0.9757     0.9757    -0.0000
 28 H      0.9211     1.0000     0.0789     0.9769     0.9769     0.0000
 29 H      0.9070     1.0000     0.0930     0.9792     0.9792    -0.0000
 30 C      6.1502     6.0000    -0.1502     3.9246     3.9246    -0.0000
 31 C      6.1493     6.0000    -0.1493     3.8728     3.8728     0.0000
 32 C      6.1898     6.0000    -0.1898     3.8965     3.8965     0.0000
 33 C      6.2140     6.0000    -0.2140     3.8972     3.8972     0.0000
 34 C      6.1385     6.0000    -0.1385     3.8970     3.8970     0.0000
 35 H      0.9127     1.0000     0.0873     0.9785     0.9785     0.0000
 36 H      0.9189     1.0000     0.0811     0.9763     0.9763    -0.0000
 37 H      0.9146     1.0000     0.0854     0.9757     0.9757     0.0000
 38 H      0.9230     1.0000     0.0770     0.9727     0.9727     0.0000
 39 H      0.9153     1.0000     0.0847     0.9702     0.9702    -0.0000
 40 H      0.9021     1.0000     0.0979     0.9582     0.9582     0.0000
 41 H      0.9155     1.0000     0.0845     0.9705     0.9705    -0.0000
 42 H      0.9138     1.0000     0.0862     0.9714     0.9714     0.0000
 43 H      0.9081     1.0000     0.0919     0.9748     0.9748     0.0000
 44 H      0.9274     1.0000     0.0726     0.9737     0.9737     0.0000
 45 C      6.1536     6.0000    -0.1536     3.8923     3.8923     0.0000
 46 C      6.1670     6.0000    -0.1670     3.8878     3.8878    -0.0000
 47 C      6.1707     6.0000    -0.1707     3.8542     3.8542     0.0000
 48 C      6.1342     6.0000    -0.1342     3.9105     3.9105     0.0000
 49 C      6.1601     6.0000    -0.1601     3.9034     3.9034     0.0000
 50 H      0.9313     1.0000     0.0687     0.9792     0.9792     0.0000
 51 H      0.9148     1.0000     0.0852     0.9718     0.9718    -0.0000
 52 H      0.9337     1.0000     0.0663     0.9779     0.9779    -0.0000
 53 H      0.8961     1.0000     0.1039     0.9709     0.9709    -0.0000
 54 H      0.9215     1.0000     0.0785     0.9765     0.9765     0.0000
 55 H      0.9318     1.0000     0.0682     0.9867     0.9867     0.0000
 56 H      0.9199     1.0000     0.0801     0.9789     0.9789    -0.0000
 57 H      0.9162     1.0000     0.0838     0.9765     0.9765    -0.0000
 58 H      0.9275     1.0000     0.0725     0.9796     0.9796     0.0000
 59 H      0.9210     1.0000     0.0790     0.9760     0.9760     0.0000
 60 C      6.0986     6.0000    -0.0986     3.8867     3.8867    -0.0000
 61 C      6.1446     6.0000    -0.1446     3.8885     3.8885    -0.0000
 62 C      6.1728     6.0000    -0.1728     3.8970     3.8970     0.0000
 63 C      6.1473     6.0000    -0.1473     3.8911     3.8911     0.0000
 64 C      6.1949     6.0000    -0.1949     3.9188     3.9188    -0.0000
 65 H      0.9182     1.0000     0.0818     0.9781     0.9781     0.0000
 66 H      0.9664     1.0000     0.0336     1.0114     1.0114    -0.0000
 67 H      0.9737     1.0000     0.0263     0.9832     0.9832     0.0000
 68 H      0.9048     1.0000     0.0952     0.9741     0.9741     0.0000
 69 H      0.9157     1.0000     0.0843     0.9701     0.9701     0.0000
 70 H      0.9052     1.0000     0.0948     0.9737     0.9737     0.0000
 71 H      0.9290     1.0000     0.0710     0.9835     0.9835    -0.0000
 72 H      0.9135     1.0000     0.0865     0.9793     0.9793     0.0000
 73 H      0.9251     1.0000     0.0749     0.9796     0.9796     0.0000
 74 H      0.8999     1.0000     0.1001     0.9712     0.9712    -0.0000
 75 C      6.1617     6.0000    -0.1617     3.8900     3.8900    -0.0000
 76 C      6.2095     6.0000    -0.2095     3.8877     3.8877    -0.0000
 77 C      6.1552     6.0000    -0.1552     3.8943     3.8943    -0.0000
 78 C      6.1840     6.0000    -0.1840     3.8831     3.8831    -0.0000
 79 C      6.1289     6.0000    -0.1289     3.8935     3.8935    -0.0000
 80 H      0.9049     1.0000     0.0951     0.9753     0.9753     0.0000
 81 H      0.9638     1.0000     0.0362     0.9941     0.9941     0.0000
 82 H      0.9080     1.0000     0.0920     0.9745     0.9745    -0.0000
 83 H      0.9105     1.0000     0.0895     0.9775     0.9775    -0.0000
 84 H      0.9134     1.0000     0.0866     0.9781     0.9781    -0.0000
 85 H      0.9056     1.0000     0.0944     0.9766     0.9766    -0.0000
 86 H      0.9184     1.0000     0.0816     0.9785     0.9785    -0.0000
 87 H      0.9114     1.0000     0.0886     0.9758     0.9758    -0.0000
 88 H      0.9230     1.0000     0.0770     0.9833     0.9833     0.0000
 89 H      0.9061     1.0000     0.0939     0.9800     0.9800     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9803 B(  0-C ,  4-C ) :   0.9727 B(  0-C ,  5-H ) :   0.9925 
B(  0-C ,  6-H ) :   0.9926 B(  1-C ,  2-C ) :   0.9634 B(  1-C ,  7-H ) :   0.9919 
B(  1-C ,  8-H ) :   0.9958 B(  2-C ,  3-C ) :   0.9597 B(  2-C ,  9-H ) :   0.9841 
B(  2-C , 10-H ) :   0.9902 B(  3-C ,  4-C ) :   0.9769 B(  3-C , 11-H ) :   0.9839 
B(  3-C , 12-H ) :   0.9900 B(  4-C , 13-H ) :   0.9950 B(  4-C , 14-H ) :   0.9968 
B( 15-C , 16-C ) :   0.9603 B( 15-C , 19-C ) :   0.9537 B( 15-C , 20-H ) :   0.9988 
B( 15-C , 21-H ) :   0.9906 B( 16-C , 17-C ) :   0.9547 B( 16-C , 22-H ) :   0.9889 
B( 16-C , 23-H ) :   0.9948 B( 17-C , 18-C ) :   0.9754 B( 17-C , 24-H ) :   0.9989 
B( 17-C , 25-H ) :   0.9916 B( 18-C , 19-C ) :   0.9845 B( 18-C , 26-H ) :   0.9944 
B( 18-C , 27-H ) :   0.9843 B( 19-C , 28-H ) :   0.9952 B( 19-C , 29-H ) :   0.9901 
B( 30-C , 31-C ) :   0.9771 B( 30-C , 34-C ) :   0.9874 B( 30-C , 35-H ) :   0.9924 
B( 30-C , 36-H ) :   0.9898 B( 31-C , 32-C ) :   0.9496 B( 31-C , 37-H ) :   0.9948 
B( 31-C , 38-H ) :   1.0037 B( 32-C , 33-C ) :   0.9775 B( 32-C , 39-H ) :   0.9994 
B( 32-C , 40-H ) :   0.9871 B( 33-C , 34-C ) :   0.9684 B( 33-C , 41-H ) :   1.0000 
B( 33-C , 42-H ) :   0.9912 B( 34-C , 43-H ) :   0.9917 B( 34-C , 44-H ) :   0.9903 
B( 45-C , 46-C ) :   0.9799 B( 45-C , 49-C ) :   0.9624 B( 45-C , 50-H ) :   1.0004 
B( 45-C , 51-H ) :   0.9957 B( 46-C , 47-C ) :   0.9513 B( 46-C , 52-H ) :   0.9978 
B( 46-C , 53-H ) :   0.9837 B( 47-C , 48-C ) :   0.9668 B( 47-C , 54-H ) :   0.9941 
B( 47-C , 55-H ) :   0.9922 B( 48-C , 49-C ) :   0.9888 B( 48-C , 56-H ) :   0.9894 
B( 48-C , 57-H ) :   0.9894 B( 49-C , 58-H ) :   0.9940 B( 49-C , 59-H ) :   0.9925 
B( 60-C , 61-C ) :   0.9800 B( 60-C , 64-C ) :   0.9623 B( 60-C , 65-H ) :   0.9807 
B( 60-C , 66-H ) :   0.9963 B( 61-C , 62-C ) :   0.9621 B( 61-C , 67-H ) :   0.9922 
B( 61-C , 68-H ) :   0.9838 B( 62-C , 63-C ) :   0.9792 B( 62-C , 69-H ) :   0.9964 
B( 62-C , 70-H ) :   0.9852 B( 63-C , 64-C ) :   0.9769 B( 63-C , 71-H ) :   0.9925 
B( 63-C , 72-H ) :   0.9856 B( 64-C , 73-H ) :   1.0028 B( 64-C , 74-H ) :   0.9885 
B( 75-C , 76-C ) :   0.9694 B( 75-C , 79-C ) :   0.9755 B( 75-C , 80-H ) :   0.9778 
B( 75-C , 81-H ) :   1.0043 B( 76-C , 77-C ) :   0.9680 B( 76-C , 82-H ) :   0.9913 
B( 76-C , 83-H ) :   0.9887 B( 77-C , 78-C ) :   0.9691 B( 77-C , 84-H ) :   0.9957 
B( 77-C , 85-H ) :   0.9884 B( 78-C , 79-C ) :   0.9729 B( 78-C , 86-H ) :   0.9918 
B( 78-C , 87-H ) :   0.9824 B( 79-C , 88-H ) :   0.9978 B( 79-C , 89-H ) :   0.9784 


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

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

Total time                  ....     250.064 sec
Sum of individual times     ....     245.884 sec  ( 98.3%)

Fock matrix formation       ....     231.571 sec  ( 92.6%)
  Split-RI-J                ....      21.532 sec  (  9.3% of F)
  Chain of spheres X        ....     209.119 sec  ( 90.3% of F)
Diagonalization             ....       2.131 sec  (  0.9%)
Density matrix formation    ....       0.311 sec  (  0.1%)
Population analysis         ....       0.546 sec  (  0.2%)
Initial guess               ....       2.242 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.680 sec  (  0.7%)
SOSCF solution              ....       1.936 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 300.5 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.127 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 (    1.738 sec)
  Aux angular momentum 1               ... done (    2.718 sec)
  Aux angular momentum 2               ... done (    2.861 sec)
  Aux angular momentum 3               ... done (    1.885 sec)
  Aux angular momentum 4               ... done (    0.778 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.263 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     0.776 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     6.542 sec

  Phase 2 completed in     8.372 sec
RI-Integral transformation completed in    18.644 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 =  1273.058 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.079064354 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                  ...    24052
Total number of batches                      ...      420
Average number of points per batch           ...       57
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:   1.6507e-01 (   9.6 sec)
     CP-SCF ITERATION   1:   3.5139e-02 (   9.7 sec)
     CP-SCF ITERATION   2:   7.9427e-03 (   9.8 sec)
     CP-SCF ITERATION   3:   1.5826e-03 (   9.8 sec)
     CP-SCF ITERATION   4:   4.8650e-04 (   9.9 sec)
     CP-SCF ITERATION   5:   9.9425e-05 (   9.8 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                  ...   401807
Total number of batches                      ...     6323
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4465
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 :   -0.170339
   1 C :   -0.188237
   2 C :   -0.173453
   3 C :   -0.128004
   4 C :   -0.196198
   5 H :    0.089908
   6 H :    0.092232
   7 H :    0.100933
   8 H :    0.084240
   9 H :    0.064016
  10 H :    0.089387
  11 H :    0.095185
  12 H :    0.080632
  13 H :    0.086061
  14 H :    0.078783
  15 C :   -0.194846
  16 C :   -0.201984
  17 C :   -0.176408
  18 C :   -0.155502
  19 C :   -0.147654
  20 H :    0.079304
  21 H :    0.089603
  22 H :    0.090212
  23 H :    0.087951
  24 H :    0.084166
  25 H :    0.090304
  26 H :    0.088889
  27 H :    0.087512
  28 H :    0.082717
  29 H :    0.096817
  30 C :   -0.157538
  31 C :   -0.157918
  32 C :   -0.197468
  33 C :   -0.221811
  34 C :   -0.146318
  35 H :    0.091238
  36 H :    0.084765
  37 H :    0.089514
  38 H :    0.080951
  39 H :    0.089134
  40 H :    0.101816
  41 H :    0.088358
  42 H :    0.090019
  43 H :    0.095802
  44 H :    0.076383
  45 C :   -0.161497
  46 C :   -0.174722
  47 C :   -0.177484
  48 C :   -0.142106
  49 C :   -0.167777
  50 H :    0.072531
  51 H :    0.089101
  52 H :    0.070176
  53 H :    0.107698
  54 H :    0.082229
  55 H :    0.071885
  56 H :    0.084000
  57 H :    0.087627
  58 H :    0.076319
  59 H :    0.082824
  60 C :   -0.105672
  61 C :   -0.152541
  62 C :   -0.181133
  63 C :   -0.155519
  64 C :   -0.203296
  65 H :    0.086304
  66 H :    0.037653
  67 H :    0.030036
  68 H :    0.099227
  69 H :    0.088265
  70 H :    0.098878
  71 H :    0.074954
  72 H :    0.090556
  73 H :    0.078667
  74 H :    0.103930
  75 C :   -0.170728
  76 C :   -0.216213
  77 C :   -0.163260
  78 C :   -0.191606
  79 C :   -0.136200
  80 H :    0.099115
  81 H :    0.040434
  82 H :    0.095814
  83 H :    0.093095
  84 H :    0.090512
  85 H :    0.098227
  86 H :    0.085405
  87 H :    0.092382
  88 H :    0.080872
  89 H :    0.097883
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.230986
   1 C :   -0.223123
   2 C :   -0.244972
   3 C :   -0.252694
   4 C :   -0.261365
   5 H :    0.121925
   6 H :    0.121406
   7 H :    0.106074
   8 H :    0.117244
   9 H :    0.134113
  10 H :    0.120798
  11 H :    0.119396
  12 H :    0.120035
  13 H :    0.122498
  14 H :    0.129349
  15 C :   -0.260384
  16 C :   -0.266879
  17 C :   -0.237097
  18 C :   -0.247254
  19 C :   -0.227499
  20 H :    0.130887
  21 H :    0.112479
  22 H :    0.128502
  23 H :    0.129400
  24 H :    0.117514
  25 H :    0.118610
  26 H :    0.121007
  27 H :    0.129587
  28 H :    0.130210
  29 H :    0.118466
  30 C :   -0.232528
  31 C :   -0.237449
  32 C :   -0.263890
  33 C :   -0.265876
  34 C :   -0.242153
  35 H :    0.118875
  36 H :    0.120850
  37 H :    0.120675
  38 H :    0.117934
  39 H :    0.131181
  40 H :    0.128242
  41 H :    0.123957
  42 H :    0.123524
  43 H :    0.118255
  44 H :    0.128364
  45 C :   -0.252029
  46 C :   -0.239804
  47 C :   -0.256591
  48 C :   -0.230588
  49 C :   -0.246561
  50 H :    0.121478
  51 H :    0.119363
  52 H :    0.123964
  53 H :    0.116904
  54 H :    0.131536
  55 H :    0.126334
  56 H :    0.124712
  57 H :    0.127655
  58 H :    0.121490
  59 H :    0.118545
  60 C :   -0.245359
  61 C :   -0.248198
  62 C :   -0.252592
  63 C :   -0.226794
  64 C :   -0.245993
  65 H :    0.127537
  66 H :    0.125405
  67 H :    0.126749
  68 H :    0.112670
  69 H :    0.119335
  70 H :    0.126225
  71 H :    0.119459
  72 H :    0.125338
  73 H :    0.116556
  74 H :    0.123695
  75 C :   -0.246267
  76 C :   -0.246004
  77 C :   -0.237817
  78 C :   -0.241537
  79 C :   -0.250114
  80 H :    0.112286
  81 H :    0.122643
  82 H :    0.122516
  83 H :    0.131853
  84 H :    0.124595
  85 H :    0.119305
  86 H :    0.119798
  87 H :    0.119778
  88 H :    0.129780
  89 H :    0.121539

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.781791  s :     2.781791
      pz      :     1.003598  p :     3.003288
      px      :     0.993067
      py      :     1.006622
      dz2     :     0.054349  d :     0.402012
      dxz     :     0.110957
      dyz     :     0.085929
      dx2y2   :     0.053154
      dxy     :     0.097624
      f0      :     0.006353  f :     0.043895
      f+1     :     0.006749
      f-1     :     0.005386
      f+2     :     0.005756
      f-2     :     0.007081
      f+3     :     0.005678
      f-3     :     0.006892
  1 C s       :     2.774196  s :     2.774196
      pz      :     1.008662  p :     3.009819
      px      :     0.987497
      py      :     1.013660
      dz2     :     0.101071  d :     0.396616
      dxz     :     0.075815
      dyz     :     0.035618
      dx2y2   :     0.102330
      dxy     :     0.081782
      f0      :     0.006214  f :     0.042491
      f+1     :     0.004966
      f-1     :     0.004776
      f+2     :     0.005902
      f-2     :     0.006645
      f+3     :     0.006203
      f-3     :     0.007785
  2 C s       :     2.781498  s :     2.781498
      pz      :     1.004315  p :     3.003448
      px      :     0.995413
      py      :     1.003720
      dz2     :     0.073581  d :     0.414344
      dxz     :     0.090097
      dyz     :     0.075126
      dx2y2   :     0.080268
      dxy     :     0.095271
      f0      :     0.004734  f :     0.045682
      f+1     :     0.006058
      f-1     :     0.006770
      f+2     :     0.006175
      f-2     :     0.007087
      f+3     :     0.008638
      f-3     :     0.006219
  3 C s       :     2.760893  s :     2.760893
      pz      :     1.004542  p :     3.003996
      px      :     1.001756
      py      :     0.997698
      dz2     :     0.058268  d :     0.438946
      dxz     :     0.110073
      dyz     :     0.096197
      dx2y2   :     0.102617
      dxy     :     0.071792
      f0      :     0.005532  f :     0.048859
      f+1     :     0.008010
      f-1     :     0.006078
      f+2     :     0.007667
      f-2     :     0.006323
      f+3     :     0.007187
      f-3     :     0.008062
  4 C s       :     2.765420  s :     2.765420
      pz      :     0.995575  p :     2.998163
      px      :     1.006704
      py      :     0.995884
      dz2     :     0.109055  d :     0.448849
      dxz     :     0.086961
      dyz     :     0.058396
      dx2y2   :     0.114311
      dxy     :     0.080126
      f0      :     0.004500  f :     0.048933
      f+1     :     0.007633
      f-1     :     0.006338
      f+2     :     0.008097
      f-2     :     0.007187
      f+3     :     0.006280
      f-3     :     0.008898
  5 H s       :     0.814025  s :     0.814025
      pz      :     0.020955  p :     0.064050
      px      :     0.020638
      py      :     0.022457
  6 H s       :     0.814471  s :     0.814471
      pz      :     0.023855  p :     0.064123
      px      :     0.021756
      py      :     0.018513
  7 H s       :     0.819771  s :     0.819771
      pz      :     0.018211  p :     0.074155
      px      :     0.017046
      py      :     0.038898
  8 H s       :     0.813272  s :     0.813272
      pz      :     0.036738  p :     0.069485
      px      :     0.016490
      py      :     0.016257
  9 H s       :     0.805186  s :     0.805186
      pz      :     0.017254  p :     0.060701
      px      :     0.016815
      py      :     0.026633
 10 H s       :     0.814422  s :     0.814422
      pz      :     0.033108  p :     0.064781
      px      :     0.017153
      py      :     0.014519
 11 H s       :     0.811888  s :     0.811888
      pz      :     0.027076  p :     0.068716
      px      :     0.026272
      py      :     0.015368
 12 H s       :     0.814502  s :     0.814502
      pz      :     0.022167  p :     0.065463
      px      :     0.014134
      py      :     0.029161
 13 H s       :     0.815180  s :     0.815180
      pz      :     0.033072  p :     0.062321
      px      :     0.013047
      py      :     0.016203
 14 H s       :     0.807678  s :     0.807678
      pz      :     0.013195  p :     0.062973
      px      :     0.014686
      py      :     0.035092
 15 C s       :     2.765253  s :     2.765253
      pz      :     1.001461  p :     3.007171
      px      :     1.003814
      py      :     1.001896
      dz2     :     0.080754  d :     0.438868
      dxz     :     0.090241
      dyz     :     0.095966
      dx2y2   :     0.055962
      dxy     :     0.115945
      f0      :     0.008362  f :     0.049092
      f+1     :     0.003925
      f-1     :     0.008545
      f+2     :     0.008128
      f-2     :     0.007085
      f+3     :     0.006115
      f-3     :     0.006933
 16 C s       :     2.778054  s :     2.778054
      pz      :     0.995731  p :     3.001622
      px      :     0.998359
      py      :     1.007532
      dz2     :     0.096566  d :     0.439119
      dxz     :     0.066093
      dyz     :     0.091825
      dx2y2   :     0.115131
      dxy     :     0.069503
      f0      :     0.003959  f :     0.048083
      f+1     :     0.006770
      f-1     :     0.008595
      f+2     :     0.007213
      f-2     :     0.007649
      f+3     :     0.008174
      f-3     :     0.005724
 17 C s       :     2.785740  s :     2.785740
      pz      :     1.001365  p :     2.996055
      px      :     1.011519
      py      :     0.983170
      dz2     :     0.065816  d :     0.411789
      dxz     :     0.080023
      dyz     :     0.108813
      dx2y2   :     0.092841
      dxy     :     0.064297
      f0      :     0.007634  f :     0.043513
      f+1     :     0.004596
      f-1     :     0.006277
      f+2     :     0.006481
      f-2     :     0.006699
      f+3     :     0.005519
      f-3     :     0.006307
 18 C s       :     2.781227  s :     2.781227
      pz      :     1.005984  p :     3.005094
      px      :     1.005927
      py      :     0.993183
      dz2     :     0.082707  d :     0.415257
      dxz     :     0.066232
      dyz     :     0.090617
      dx2y2   :     0.080670
      dxy     :     0.095031
      f0      :     0.005035  f :     0.045677
      f+1     :     0.006697
      f-1     :     0.006428
      f+2     :     0.008079
      f-2     :     0.006126
      f+3     :     0.005849
      f-3     :     0.007463
 19 C s       :     2.785972  s :     2.785972
      pz      :     0.992131  p :     2.994544
      px      :     1.009742
      py      :     0.992672
      dz2     :     0.085278  d :     0.403287
      dxz     :     0.055740
      dyz     :     0.090494
      dx2y2   :     0.086644
      dxy     :     0.085131
      f0      :     0.004614  f :     0.043695
      f+1     :     0.006678
      f-1     :     0.006603
      f+2     :     0.007113
      f-2     :     0.006184
      f+3     :     0.006565
      f-3     :     0.005938
 20 H s       :     0.811660  s :     0.811660
      pz      :     0.018098  p :     0.057453
      px      :     0.023164
      py      :     0.016191
 21 H s       :     0.814854  s :     0.814854
      pz      :     0.018563  p :     0.072668
      px      :     0.026431
      py      :     0.027674
 22 H s       :     0.811044  s :     0.811044
      pz      :     0.012809  p :     0.060454
      px      :     0.034983
      py      :     0.012662
 23 H s       :     0.812474  s :     0.812474
      pz      :     0.029511  p :     0.058126
      px      :     0.016684
      py      :     0.011931
 24 H s       :     0.817605  s :     0.817605
      pz      :     0.017476  p :     0.064881
      px      :     0.031762
      py      :     0.015644
 25 H s       :     0.817458  s :     0.817458
      pz      :     0.022615  p :     0.063933
      px      :     0.014681
      py      :     0.026636
 26 H s       :     0.812023  s :     0.812023
      pz      :     0.031317  p :     0.066970
      px      :     0.018306
      py      :     0.017347
 27 H s       :     0.812222  s :     0.812222
      pz      :     0.014465  p :     0.058190
      px      :     0.026406
      py      :     0.017319
 28 H s       :     0.810106  s :     0.810106
      pz      :     0.027869  p :     0.059685
      px      :     0.017655
      py      :     0.014161
 29 H s       :     0.813924  s :     0.813924
      pz      :     0.014951  p :     0.067611
      px      :     0.035485
      py      :     0.017175
 30 C s       :     2.780798  s :     2.780798
      pz      :     1.004646  p :     3.000903
      px      :     0.996412
      py      :     0.999846
      dz2     :     0.093928  d :     0.406794
      dxz     :     0.106267
      dyz     :     0.050554
      dx2y2   :     0.095221
      dxy     :     0.060824
      f0      :     0.006408  f :     0.044033
      f+1     :     0.006559
      f-1     :     0.007539
      f+2     :     0.004723
      f-2     :     0.006800
      f+3     :     0.006303
      f-3     :     0.005701
 31 C s       :     2.774345  s :     2.774345
      pz      :     1.005564  p :     2.995592
      px      :     0.990081
      py      :     0.999947
      dz2     :     0.106479  d :     0.422612
      dxz     :     0.057941
      dyz     :     0.066800
      dx2y2   :     0.075979
      dxy     :     0.115412
      f0      :     0.005953  f :     0.044900
      f+1     :     0.004094
      f-1     :     0.006542
      f+2     :     0.005906
      f-2     :     0.008033
      f+3     :     0.006929
      f-3     :     0.007444
 32 C s       :     2.758300  s :     2.758300
      pz      :     1.014301  p :     3.012560
      px      :     1.000795
      py      :     0.997464
      dz2     :     0.063887  d :     0.443295
      dxz     :     0.095132
      dyz     :     0.096537
      dx2y2   :     0.125375
      dxy     :     0.062364
      f0      :     0.007756  f :     0.049736
      f+1     :     0.005881
      f-1     :     0.005348
      f+2     :     0.007778
      f-2     :     0.007011
      f+3     :     0.007744
      f-3     :     0.008218
 33 C s       :     2.762046  s :     2.762046
      pz      :     1.009626  p :     3.008237
      px      :     1.010442
      py      :     0.988168
      dz2     :     0.103636  d :     0.448166
      dxz     :     0.062669
      dyz     :     0.073228
      dx2y2   :     0.082887
      dxy     :     0.125745
      f0      :     0.005177  f :     0.047427
      f+1     :     0.005994
      f-1     :     0.005243
      f+2     :     0.006864
      f-2     :     0.008210
      f+3     :     0.007088
      f-3     :     0.008852
 34 C s       :     2.782596  s :     2.782596
      pz      :     0.997925  p :     2.990707
      px      :     1.001420
      py      :     0.991362
      dz2     :     0.088188  d :     0.424672
      dxz     :     0.057113
      dyz     :     0.114455
      dx2y2   :     0.105455
      dxy     :     0.059461
      f0      :     0.006061  f :     0.044177
      f+1     :     0.007081
      f-1     :     0.006876
      f+2     :     0.005168
      f-2     :     0.007173
      f+3     :     0.006922
      f-3     :     0.004897
 35 H s       :     0.815118  s :     0.815118
      pz      :     0.013740  p :     0.066007
      px      :     0.015325
      py      :     0.036941
 36 H s       :     0.815825  s :     0.815825
      pz      :     0.027847  p :     0.063326
      px      :     0.021336
      py      :     0.014143
 37 H s       :     0.815660  s :     0.815660
      pz      :     0.035283  p :     0.063665
      px      :     0.014617
      py      :     0.013765
 38 H s       :     0.816914  s :     0.816914
      pz      :     0.015732  p :     0.065152
      px      :     0.027543
      py      :     0.021877
 39 H s       :     0.805846  s :     0.805846
      pz      :     0.018779  p :     0.062972
      px      :     0.013876
      py      :     0.030318
 40 H s       :     0.808751  s :     0.808751
      pz      :     0.018485  p :     0.063008
      px      :     0.031284
      py      :     0.013239
 41 H s       :     0.807119  s :     0.807119
      pz      :     0.019016  p :     0.068924
      px      :     0.024306
      py      :     0.025602
 42 H s       :     0.813447  s :     0.813447
      pz      :     0.034234  p :     0.063029
      px      :     0.013152
      py      :     0.015643
 43 H s       :     0.817218  s :     0.817218
      pz      :     0.013711  p :     0.064527
      px      :     0.037477
      py      :     0.013338
 44 H s       :     0.815464  s :     0.815464
      pz      :     0.023577  p :     0.056172
      px      :     0.013664
      py      :     0.018931
 45 C s       :     2.761972  s :     2.761972
      pz      :     0.998019  p :     2.999497
      px      :     1.009179
      py      :     0.992299
      dz2     :     0.118149  d :     0.441241
      dxz     :     0.064373
      dyz     :     0.065536
      dx2y2   :     0.079214
      dxy     :     0.113970
      f0      :     0.004851  f :     0.049319
      f+1     :     0.007703
      f-1     :     0.006045
      f+2     :     0.008646
      f-2     :     0.006913
      f+3     :     0.006375
      f-3     :     0.008787
 46 C s       :     2.766666  s :     2.766666
      pz      :     1.004499  p :     3.006971
      px      :     1.003951
      py      :     0.998521
      dz2     :     0.074244  d :     0.419068
      dxz     :     0.071028
      dyz     :     0.108570
      dx2y2   :     0.105666
      dxy     :     0.059559
      f0      :     0.006109  f :     0.047100
      f+1     :     0.005362
      f-1     :     0.007934
      f+2     :     0.006907
      f-2     :     0.007759
      f+3     :     0.007889
      f-3     :     0.005139
 47 C s       :     2.768327  s :     2.768327
      pz      :     1.001932  p :     3.007340
      px      :     1.009836
      py      :     0.995571
      dz2     :     0.095775  d :     0.432105
      dxz     :     0.087245
      dyz     :     0.063801
      dx2y2   :     0.085764
      dxy     :     0.099521
      f0      :     0.005886  f :     0.048819
      f+1     :     0.008496
      f-1     :     0.005175
      f+2     :     0.006112
      f-2     :     0.008541
      f+3     :     0.008297
      f-3     :     0.006310
 48 C s       :     2.785184  s :     2.785184
      pz      :     0.994965  p :     2.993768
      px      :     1.006901
      py      :     0.991902
      dz2     :     0.084148  d :     0.406633
      dxz     :     0.041912
      dyz     :     0.103367
      dx2y2   :     0.094972
      dxy     :     0.082233
      f0      :     0.004687  f :     0.045003
      f+1     :     0.004670
      f-1     :     0.007341
      f+2     :     0.005478
      f-2     :     0.009188
      f+3     :     0.005406
      f-3     :     0.008233
 49 C s       :     2.769810  s :     2.769810
      pz      :     0.997509  p :     3.001580
      px      :     1.011958
      py      :     0.992114
      dz2     :     0.068271  d :     0.426834
      dxz     :     0.104550
      dyz     :     0.092457
      dx2y2   :     0.092793
      dxy     :     0.068763
      f0      :     0.007256  f :     0.048337
      f+1     :     0.007373
      f-1     :     0.005833
      f+2     :     0.007732
      f-2     :     0.006659
      f+3     :     0.007206
      f-3     :     0.006279
 50 H s       :     0.811703  s :     0.811703
      pz      :     0.015100  p :     0.066819
      px      :     0.027991
      py      :     0.023728
 51 H s       :     0.814791  s :     0.814791
      pz      :     0.035517  p :     0.065846
      px      :     0.016048
      py      :     0.014281
 52 H s       :     0.806225  s :     0.806225
      pz      :     0.028275  p :     0.069810
      px      :     0.015933
      py      :     0.025602
 53 H s       :     0.816610  s :     0.816610
      pz      :     0.015522  p :     0.066486
      px      :     0.036395
      py      :     0.014570
 54 H s       :     0.804365  s :     0.804365
      pz      :     0.015561  p :     0.064099
      px      :     0.017162
      py      :     0.031376
 55 H s       :     0.809831  s :     0.809831
      pz      :     0.032683  p :     0.063835
      px      :     0.017538
      py      :     0.013614
 56 H s       :     0.810631  s :     0.810631
      pz      :     0.014926  p :     0.064657
      px      :     0.033622
      py      :     0.016110
 57 H s       :     0.811024  s :     0.811024
      pz      :     0.030606  p :     0.061321
      px      :     0.012772
      py      :     0.017943
 58 H s       :     0.814380  s :     0.814380
      pz      :     0.024531  p :     0.064130
      px      :     0.025553
      py      :     0.014046
 59 H s       :     0.815237  s :     0.815237
      pz      :     0.018357  p :     0.066218
      px      :     0.016263
      py      :     0.031599
 60 C s       :     2.774248  s :     2.774248
      pz      :     1.017424  p :     3.005299
      px      :     0.995924
      py      :     0.991952
      dz2     :     0.093285  d :     0.420518
      dxz     :     0.087613
      dyz     :     0.049212
      dx2y2   :     0.094805
      dxy     :     0.095604
      f0      :     0.005380  f :     0.045294
      f+1     :     0.007379
      f-1     :     0.003722
      f+2     :     0.005497
      f-2     :     0.007575
      f+3     :     0.009462
      f-3     :     0.006278
 61 C s       :     2.769077  s :     2.769077
      pz      :     1.012993  p :     3.005074
      px      :     0.988396
      py      :     1.003685
      dz2     :     0.058570  d :     0.427691
      dxz     :     0.101384
      dyz     :     0.060526
      dx2y2   :     0.103662
      dxy     :     0.103549
      f0      :     0.006400  f :     0.046355
      f+1     :     0.004249
      f-1     :     0.003795
      f+2     :     0.006578
      f-2     :     0.005859
      f+3     :     0.009141
      f-3     :     0.010332
 62 C s       :     2.777135  s :     2.777135
      pz      :     1.008177  p :     3.002516
      px      :     0.989789
      py      :     1.004550
      dz2     :     0.069916  d :     0.426097
      dxz     :     0.074662
      dyz     :     0.086881
      dx2y2   :     0.088226
      dxy     :     0.106411
      f0      :     0.005279  f :     0.046844
      f+1     :     0.005911
      f-1     :     0.005319
      f+2     :     0.005123
      f-2     :     0.007150
      f+3     :     0.007362
      f-3     :     0.010700
 63 C s       :     2.804231  s :     2.804231
      pz      :     1.018896  p :     3.000403
      px      :     0.995922
      py      :     0.985585
      dz2     :     0.072123  d :     0.381464
      dxz     :     0.064629
      dyz     :     0.066739
      dx2y2   :     0.088337
      dxy     :     0.089636
      f0      :     0.004874  f :     0.040696
      f+1     :     0.005448
      f-1     :     0.004304
      f+2     :     0.006130
      f-2     :     0.005020
      f+3     :     0.006572
      f-3     :     0.008349
 64 C s       :     2.787221  s :     2.787221
      pz      :     1.014011  p :     3.002980
      px      :     1.003679
      py      :     0.985291
      dz2     :     0.102483  d :     0.412201
      dxz     :     0.052196
      dyz     :     0.072914
      dx2y2   :     0.115071
      dxy     :     0.069537
      f0      :     0.005707  f :     0.043592
      f+1     :     0.004374
      f-1     :     0.005508
      f+2     :     0.008408
      f-2     :     0.004906
      f+3     :     0.009110
      f-3     :     0.005578
 65 H s       :     0.810779  s :     0.810779
      pz      :     0.015155  p :     0.061684
      px      :     0.015911
      py      :     0.030618
 66 H s       :     0.804088  s :     0.804088
      pz      :     0.038139  p :     0.070507
      px      :     0.017421
      py      :     0.014947
 67 H s       :     0.809106  s :     0.809106
      pz      :     0.033208  p :     0.064146
      px      :     0.016775
      py      :     0.014162
 68 H s       :     0.816081  s :     0.816081
      pz      :     0.025031  p :     0.071249
      px      :     0.030515
      py      :     0.015703
 69 H s       :     0.813613  s :     0.813613
      pz      :     0.034115  p :     0.067053
      px      :     0.015484
      py      :     0.017454
 70 H s       :     0.814429  s :     0.814429
      pz      :     0.017640  p :     0.059346
      px      :     0.021964
      py      :     0.019742
 71 H s       :     0.816554  s :     0.816554
      pz      :     0.019640  p :     0.063987
      px      :     0.027095
      py      :     0.017253
 72 H s       :     0.812158  s :     0.812158
      pz      :     0.033740  p :     0.062504
      px      :     0.013644
      py      :     0.015121
 73 H s       :     0.818213  s :     0.818213
      pz      :     0.016666  p :     0.065231
      px      :     0.033799
      py      :     0.014766
 74 H s       :     0.816365  s :     0.816365
      pz      :     0.033972  p :     0.059940
      px      :     0.012256
      py      :     0.013713
 75 C s       :     2.790123  s :     2.790123
      pz      :     1.022984  p :     3.001223
      px      :     0.985579
      py      :     0.992660
      dz2     :     0.078184  d :     0.411943
      dxz     :     0.080368
      dyz     :     0.062881
      dx2y2   :     0.095872
      dxy     :     0.094638
      f0      :     0.005031  f :     0.042978
      f+1     :     0.003702
      f-1     :     0.004616
      f+2     :     0.006767
      f-2     :     0.006321
      f+3     :     0.008730
      f-3     :     0.007811
 76 C s       :     2.796086  s :     2.796086
      pz      :     1.010597  p :     3.003605
      px      :     0.998759
      py      :     0.994250
      dz2     :     0.049917  d :     0.403272
      dxz     :     0.056212
      dyz     :     0.105024
      dx2y2   :     0.093481
      dxy     :     0.098638
      f0      :     0.003991  f :     0.043040
      f+1     :     0.004717
      f-1     :     0.005676
      f+2     :     0.004439
      f-2     :     0.005574
      f+3     :     0.010874
      f-3     :     0.007769
 77 C s       :     2.783196  s :     2.783196
      pz      :     1.015887  p :     3.003129
      px      :     1.002768
      py      :     0.984474
      dz2     :     0.072031  d :     0.407966
      dxz     :     0.082554
      dyz     :     0.053893
      dx2y2   :     0.105687
      dxy     :     0.093800
      f0      :     0.005834  f :     0.043527
      f+1     :     0.004133
      f-1     :     0.003874
      f+2     :     0.006337
      f-2     :     0.004967
      f+3     :     0.009166
      f-3     :     0.009215
 78 C s       :     2.786136  s :     2.786136
      pz      :     1.018356  p :     3.005145
      px      :     0.996468
      py      :     0.990321
      dz2     :     0.067727  d :     0.407195
      dxz     :     0.077261
      dyz     :     0.072183
      dx2y2   :     0.087410
      dxy     :     0.102615
      f0      :     0.004148  f :     0.043061
      f+1     :     0.004989
      f-1     :     0.004242
      f+2     :     0.005549
      f-2     :     0.006081
      f+3     :     0.007381
      f-3     :     0.010670
 79 C s       :     2.781244  s :     2.781244
      pz      :     1.008976  p :     3.001220
      px      :     0.999500
      py      :     0.992744
      dz2     :     0.099014  d :     0.422681
      dxz     :     0.056161
      dyz     :     0.052486
      dx2y2   :     0.100635
      dxy     :     0.114386
      f0      :     0.006750  f :     0.044968
      f+1     :     0.003584
      f-1     :     0.003794
      f+2     :     0.007212
      f-2     :     0.004905
      f+3     :     0.008731
      f-3     :     0.009993
 80 H s       :     0.820269  s :     0.820269
      pz      :     0.036395  p :     0.067445
      px      :     0.016765
      py      :     0.014286
 81 H s       :     0.816743  s :     0.816743
      pz      :     0.021100  p :     0.060614
      px      :     0.025719
      py      :     0.013795
 82 H s       :     0.816202  s :     0.816202
      pz      :     0.027316  p :     0.061282
      px      :     0.013450
      py      :     0.020516
 83 H s       :     0.810299  s :     0.810299
      pz      :     0.027399  p :     0.057848
      px      :     0.011717
      py      :     0.018732
 84 H s       :     0.812012  s :     0.812012
      pz      :     0.034450  p :     0.063393
      px      :     0.015508
      py      :     0.013435
 85 H s       :     0.811365  s :     0.811365
      pz      :     0.024816  p :     0.069330
      px      :     0.028432
      py      :     0.016082
 86 H s       :     0.808188  s :     0.808188
      pz      :     0.025987  p :     0.072015
      px      :     0.023722
      py      :     0.022306
 87 H s       :     0.818513  s :     0.818513
      pz      :     0.032616  p :     0.061709
      px      :     0.012994
      py      :     0.016099
 88 H s       :     0.807194  s :     0.807194
      pz      :     0.035996  p :     0.063026
      px      :     0.013618
      py      :     0.013411
 89 H s       :     0.814764  s :     0.814764
      pz      :     0.016998  p :     0.063697
      px      :     0.018430
      py      :     0.028268


                      *****************************
                      * 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      6.1703     6.0000    -0.1703     4.0122     3.6895     0.3227
  1 C      6.1882     6.0000    -0.1882     4.0169     3.6920     0.3249
  2 C      6.1735     6.0000    -0.1735     3.9638     3.6319     0.3319
  3 C      6.1280     6.0000    -0.1280     3.9810     3.6599     0.3211
  4 C      6.1962     6.0000    -0.1962     4.0212     3.6977     0.3235
  5 H      0.9101     1.0000     0.0899     0.9872     0.9347     0.0525
  6 H      0.9078     1.0000     0.0922     0.9883     0.9369     0.0514
  7 H      0.8991     1.0000     0.1009     0.9828     0.9344     0.0484
  8 H      0.9158     1.0000     0.0842     0.9866     0.9352     0.0514
  9 H      0.9360     1.0000     0.0640     0.9940     0.9361     0.0579
 10 H      0.9106     1.0000     0.0894     0.9956     0.9414     0.0542
 11 H      0.9048     1.0000     0.0952     0.9820     0.9326     0.0494
 12 H      0.9194     1.0000     0.0806     0.9749     0.9221     0.0528
 13 H      0.9139     1.0000     0.0861     0.9815     0.9286     0.0529
 14 H      0.9212     1.0000     0.0788     0.9853     0.9307     0.0547
 15 C      6.1948     6.0000    -0.1948     3.9778     3.6571     0.3207
 16 C      6.2020     6.0000    -0.2020     3.9707     3.6429     0.3278
 17 C      6.1764     6.0000    -0.1764     4.0007     3.6753     0.3254
 18 C      6.1555     6.0000    -0.1555     4.0136     3.6945     0.3190
 19 C      6.1477     6.0000    -0.1477     4.0016     3.6792     0.3224
 20 H      0.9207     1.0000     0.0793     0.9860     0.9307     0.0552
 21 H      0.9104     1.0000     0.0896     0.9863     0.9368     0.0495
 22 H      0.9098     1.0000     0.0902     0.9834     0.9296     0.0538
 23 H      0.9120     1.0000     0.0880     0.9807     0.9258     0.0549
 24 H      0.9158     1.0000     0.0842     0.9839     0.9317     0.0522
 25 H      0.9097     1.0000     0.0903     0.9847     0.9326     0.0522
 26 H      0.9111     1.0000     0.0889     0.9904     0.9401     0.0504
 27 H      0.9125     1.0000     0.0875     0.9852     0.9313     0.0539
 28 H      0.9173     1.0000     0.0827     0.9866     0.9324     0.0542
 29 H      0.9032     1.0000     0.0968     0.9881     0.9381     0.0500
 30 C      6.1575     6.0000    -0.1575     4.0308     3.7115     0.3192
 31 C      6.1579     6.0000    -0.1579     3.9858     3.6594     0.3263
 32 C      6.1975     6.0000    -0.1975     4.0094     3.6876     0.3219
 33 C      6.2218     6.0000    -0.2218     4.0120     3.6859     0.3261
 34 C      6.1463     6.0000    -0.1463     4.0056     3.6828     0.3227
 35 H      0.9088     1.0000     0.0912     0.9874     0.9370     0.0505
 36 H      0.9152     1.0000     0.0848     0.9860     0.9340     0.0520
 37 H      0.9105     1.0000     0.0895     0.9849     0.9326     0.0523
 38 H      0.9190     1.0000     0.0810     0.9823     0.9289     0.0534
 39 H      0.9109     1.0000     0.0891     0.9791     0.9269     0.0522
 40 H      0.8982     1.0000     0.1018     0.9677     0.9151     0.0526
 41 H      0.9116     1.0000     0.0884     0.9800     0.9276     0.0524
 42 H      0.9100     1.0000     0.0900     0.9808     0.9263     0.0546
 43 H      0.9042     1.0000     0.0958     0.9839     0.9325     0.0514
 44 H      0.9236     1.0000     0.0764     0.9837     0.9276     0.0561
 45 C      6.1615     6.0000    -0.1615     4.0003     3.6836     0.3167
 46 C      6.1747     6.0000    -0.1747     3.9991     3.6779     0.3212
 47 C      6.1775     6.0000    -0.1775     3.9643     3.6432     0.3211
 48 C      6.1421     6.0000    -0.1421     4.0177     3.6949     0.3228
 49 C      6.1678     6.0000    -0.1678     4.0103     3.6930     0.3173
 50 H      0.9275     1.0000     0.0725     0.9892     0.9368     0.0524
 51 H      0.9109     1.0000     0.0891     0.9811     0.9302     0.0510
 52 H      0.9298     1.0000     0.0702     0.9879     0.9357     0.0522
 53 H      0.8923     1.0000     0.1077     0.9796     0.9298     0.0497
 54 H      0.9178     1.0000     0.0822     0.9864     0.9329     0.0535
 55 H      0.9281     1.0000     0.0719     0.9973     0.9431     0.0542
 56 H      0.9160     1.0000     0.0840     0.9884     0.9363     0.0521
 57 H      0.9124     1.0000     0.0876     0.9858     0.9331     0.0527
 58 H      0.9237     1.0000     0.0763     0.9893     0.9372     0.0521
 59 H      0.9172     1.0000     0.0828     0.9854     0.9347     0.0508
 60 C      6.1057     6.0000    -0.1057     3.9928     3.6705     0.3222
 61 C      6.1525     6.0000    -0.1525     3.9979     3.6726     0.3253
 62 C      6.1811     6.0000    -0.1811     4.0084     3.6841     0.3243
 63 C      6.1555     6.0000    -0.1555     4.0022     3.6671     0.3351
 64 C      6.2033     6.0000    -0.2033     4.0323     3.7005     0.3317
 65 H      0.9137     1.0000     0.0863     0.9875     0.9346     0.0530
 66 H      0.9623     1.0000     0.0377     1.0220     0.9680     0.0540
 67 H      0.9700     1.0000     0.0300     0.9952     0.9370     0.0582
 68 H      0.9008     1.0000     0.0992     0.9830     0.9338     0.0492
 69 H      0.9117     1.0000     0.0883     0.9794     0.9282     0.0512
 70 H      0.9011     1.0000     0.0989     0.9825     0.9302     0.0524
 71 H      0.9250     1.0000     0.0750     0.9934     0.9393     0.0541
 72 H      0.9094     1.0000     0.0906     0.9886     0.9356     0.0530
 73 H      0.9213     1.0000     0.0787     0.9893     0.9358     0.0535
 74 H      0.8961     1.0000     0.1039     0.9800     0.9270     0.0530
 75 C      6.1707     6.0000    -0.1707     4.0041     3.6696     0.3346
 76 C      6.2162     6.0000    -0.2162     3.9997     3.6681     0.3316
 77 C      6.1633     6.0000    -0.1633     4.0044     3.6794     0.3250
 78 C      6.1916     6.0000    -0.1916     3.9950     3.6668     0.3282
 79 C      6.1362     6.0000    -0.1362     4.0011     3.6805     0.3206
 80 H      0.9009     1.0000     0.0991     0.9842     0.9340     0.0501
 81 H      0.9596     1.0000     0.0404     1.0052     0.9477     0.0574
 82 H      0.9042     1.0000     0.0958     0.9837     0.9302     0.0535
 83 H      0.9069     1.0000     0.0931     0.9871     0.9315     0.0556
 84 H      0.9095     1.0000     0.0905     0.9873     0.9356     0.0517
 85 H      0.9018     1.0000     0.0982     0.9855     0.9355     0.0501
 86 H      0.9146     1.0000     0.0854     0.9882     0.9367     0.0515
 87 H      0.9076     1.0000     0.0924     0.9851     0.9330     0.0521
 88 H      0.9191     1.0000     0.0809     0.9928     0.9396     0.0533
 89 H      0.9021     1.0000     0.0979     0.9890     0.9380     0.0510

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9141 B(  0-C ,  4-C ) :   0.9108 B(  0-C ,  5-H ) :   0.9507 
B(  0-C ,  6-H ) :   0.9517 B(  1-C ,  2-C ) :   0.8980 B(  1-C ,  7-H ) :   0.9539 
B(  1-C ,  8-H ) :   0.9551 B(  2-C ,  3-C ) :   0.8964 B(  2-C ,  9-H ) :   0.9390 
B(  2-C , 10-H ) :   0.9481 B(  3-C ,  4-C ) :   0.9145 B(  3-C , 11-H ) :   0.9447 
B(  3-C , 12-H ) :   0.9481 B(  4-C , 13-H ) :   0.9531 B(  4-C , 14-H ) :   0.9532 
B( 15-C , 16-C ) :   0.9020 B( 15-C , 19-C ) :   0.8886 B( 15-C , 20-H ) :   0.9543 
B( 15-C , 21-H ) :   0.9518 B( 16-C , 17-C ) :   0.8901 B( 16-C , 22-H ) :   0.9457 
B( 16-C , 23-H ) :   0.9503 B( 17-C , 18-C ) :   0.9118 B( 17-C , 24-H ) :   0.9575 
B( 17-C , 25-H ) :   0.9500 B( 18-C , 19-C ) :   0.9220 B( 18-C , 26-H ) :   0.9544 
B( 18-C , 27-H ) :   0.9415 B( 19-C , 28-H ) :   0.9519 B( 19-C , 29-H ) :   0.9504 
B( 30-C , 31-C ) :   0.9114 B( 30-C , 34-C ) :   0.9248 B( 30-C , 35-H ) :   0.9523 
B( 30-C , 36-H ) :   0.9489 B( 31-C , 32-C ) :   0.8894 B( 31-C , 37-H ) :   0.9530 
B( 31-C , 38-H ) :   0.9605 B( 32-C , 33-C ) :   0.9176 B( 32-C , 39-H ) :   0.9569 
B( 32-C , 40-H ) :   0.9447 B( 33-C , 34-C ) :   0.9056 B( 33-C , 41-H ) :   0.9582 
B( 33-C , 42-H ) :   0.9475 B( 34-C , 43-H ) :   0.9509 B( 34-C , 44-H ) :   0.9455 
B( 45-C , 46-C ) :   0.9154 B( 45-C , 49-C ) :   0.9024 B( 45-C , 50-H ) :   0.9590 
B( 45-C , 51-H ) :   0.9553 B( 46-C , 47-C ) :   0.8906 B( 46-C , 52-H ) :   0.9564 
B( 46-C , 53-H ) :   0.9442 B( 47-C , 48-C ) :   0.9043 B( 47-C , 54-H ) :   0.9514 
B( 47-C , 55-H ) :   0.9498 B( 48-C , 49-C ) :   0.9227 B( 48-C , 56-H ) :   0.9482 
B( 48-C , 57-H ) :   0.9473 B( 49-C , 58-H ) :   0.9530 B( 49-C , 59-H ) :   0.9525 
B( 60-C , 61-C ) :   0.9138 B( 60-C , 64-C ) :   0.9019 B( 60-C , 65-H ) :   0.9384 
B( 60-C , 66-H ) :   0.9537 B( 61-C , 62-C ) :   0.9008 B( 61-C , 67-H ) :   0.9469 
B( 61-C , 68-H ) :   0.9448 B( 62-C , 63-C ) :   0.9131 B( 62-C , 69-H ) :   0.9555 
B( 62-C , 70-H ) :   0.9434 B( 63-C , 64-C ) :   0.9079 B( 63-C , 71-H ) :   0.9495 
B( 63-C , 72-H ) :   0.9433 B( 64-C , 73-H ) :   0.9602 B( 64-C , 74-H ) :   0.9458 
B( 75-C , 76-C ) :   0.9027 B( 75-C , 79-C ) :   0.9110 B( 75-C , 80-H ) :   0.9380 
B( 75-C , 81-H ) :   0.9591 B( 76-C , 77-C ) :   0.9062 B( 76-C , 82-H ) :   0.9483 
B( 76-C , 83-H ) :   0.9441 B( 77-C , 78-C ) :   0.9006 B( 77-C , 84-H ) :   0.9544 
B( 77-C , 85-H ) :   0.9486 B( 78-C , 79-C ) :   0.9104 B( 78-C , 86-H ) :   0.9514 
B( 78-C , 87-H ) :   0.9414 B( 79-C , 88-H ) :   0.9553 B( 79-C , 89-H ) :   0.9385 



                *******************************************
                * 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 :   -0.218595
   1 C :   -0.234738
   2 C :   -0.215121
   3 C :   -0.188638
   4 C :   -0.233244
   5 H :    0.113898
   6 H :    0.114369
   7 H :    0.122982
   8 H :    0.109701
   9 H :    0.088839
  10 H :    0.109781
  11 H :    0.117115
  12 H :    0.103444
  13 H :    0.109921
  14 H :    0.105860
  15 C :   -0.249895
  16 C :   -0.247034
  17 C :   -0.227504
  18 C :   -0.209568
  19 C :   -0.193968
  20 H :    0.108253
  21 H :    0.116287
  22 H :    0.116023
  23 H :    0.112986
  24 H :    0.109492
  25 H :    0.115940
  26 H :    0.113691
  27 H :    0.110709
  28 H :    0.106360
  29 H :    0.118366
  30 C :   -0.207607
  31 C :   -0.209539
  32 C :   -0.247723
  33 C :   -0.264940
  34 C :   -0.197735
  35 H :    0.114668
  36 H :    0.107404
  37 H :    0.112725
  38 H :    0.106257
  39 H :    0.114183
  40 H :    0.129806
  41 H :    0.117060
  42 H :    0.114111
  43 H :    0.118586
  44 H :    0.100918
  45 C :   -0.215881
  46 C :   -0.228271
  47 C :   -0.229450
  48 C :   -0.186973
  49 C :   -0.220651
  50 H :    0.101835
  51 H :    0.113960
  52 H :    0.100754
  53 H :    0.129850
  54 H :    0.107939
  55 H :    0.100061
  56 H :    0.106163
  57 H :    0.109702
  58 H :    0.103228
  59 H :    0.108333
  60 C :   -0.170957
  61 C :   -0.215794
  62 C :   -0.223121
  63 C :   -0.207394
  64 C :   -0.242746
  65 H :    0.113572
  66 H :    0.069431
  67 H :    0.066108
  68 H :    0.124539
  69 H :    0.113983
  70 H :    0.119698
  71 H :    0.101149
  72 H :    0.110065
  73 H :    0.106462
  74 H :    0.123783
  75 C :   -0.234849
  76 C :   -0.249484
  77 C :   -0.215356
  78 C :   -0.232779
  79 C :   -0.184218
  80 H :    0.119474
  81 H :    0.079903
  82 H :    0.117013
  83 H :    0.115811
  84 H :    0.114197
  85 H :    0.119817
  86 H :    0.109760
  87 H :    0.113778
  88 H :    0.104569
  89 H :    0.119098
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250320
   1 C :   -0.242238
   2 C :   -0.264768
   3 C :   -0.272261
   4 C :   -0.281212
   5 H :    0.131673
   6 H :    0.131325
   7 H :    0.114244
   8 H :    0.126903
   9 H :    0.144582
  10 H :    0.129465
  11 H :    0.128592
  12 H :    0.128998
  13 H :    0.132722
  14 H :    0.140375
  15 C :   -0.280823
  16 C :   -0.287412
  17 C :   -0.256966
  18 C :   -0.266789
  19 C :   -0.247000
  20 H :    0.142272
  21 H :    0.120645
  22 H :    0.139270
  23 H :    0.139951
  24 H :    0.127351
  25 H :    0.128715
  26 H :    0.130193
  27 H :    0.140642
  28 H :    0.141332
  29 H :    0.127124
  30 C :   -0.251599
  31 C :   -0.257178
  32 C :   -0.284421
  33 C :   -0.286232
  34 C :   -0.262118
  35 H :    0.128230
  36 H :    0.130628
  37 H :    0.131052
  38 H :    0.126963
  39 H :    0.141015
  40 H :    0.137359
  41 H :    0.133357
  42 H :    0.133963
  43 H :    0.128007
  44 H :    0.140084
  45 C :   -0.271433
  46 C :   -0.259457
  47 C :   -0.276482
  48 C :   -0.249995
  49 C :   -0.265821
  50 H :    0.132054
  51 H :    0.128937
  52 H :    0.133812
  53 H :    0.125863
  54 H :    0.140850
  55 H :    0.136038
  56 H :    0.134439
  57 H :    0.137629
  58 H :    0.131631
  59 H :    0.128049
  60 C :   -0.265037
  61 C :   -0.267469
  62 C :   -0.272159
  63 C :   -0.245961
  64 C :   -0.265569
  65 H :    0.138354
  66 H :    0.133611
  67 H :    0.137571
  68 H :    0.121225
  69 H :    0.128523
  70 H :    0.137496
  71 H :    0.128422
  72 H :    0.135377
  73 H :    0.126677
  74 H :    0.134247
  75 C :   -0.266328
  76 C :   -0.266282
  77 C :   -0.257253
  78 C :   -0.260156
  79 C :   -0.269424
  80 H :    0.120851
  81 H :    0.133553
  82 H :    0.132078
  83 H :    0.143248
  84 H :    0.134430
  85 H :    0.128486
  86 H :    0.129028
  87 H :    0.129674
  88 H :    0.139266
  89 H :    0.131712

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.787768  s :     2.787768
      pz      :     1.011332  p :     3.026988
      px      :     1.000221
      py      :     1.015435
      dz2     :     0.055949  d :     0.391894
      dxz     :     0.106468
      dyz     :     0.081457
      dx2y2   :     0.054161
      dxy     :     0.093860
      f0      :     0.006280  f :     0.043669
      f+1     :     0.006760
      f-1     :     0.005426
      f+2     :     0.005873
      f-2     :     0.006730
      f+3     :     0.005698
      f-3     :     0.006902
  1 C s       :     2.780261  s :     2.780261
      pz      :     1.020275  p :     3.033272
      px      :     0.989426
      py      :     1.023571
      dz2     :     0.096652  d :     0.386528
      dxz     :     0.075230
      dyz     :     0.034434
      dx2y2   :     0.099515
      dxy     :     0.080698
      f0      :     0.006045  f :     0.042176
      f+1     :     0.004945
      f-1     :     0.004730
      f+2     :     0.005934
      f-2     :     0.006624
      f+3     :     0.006241
      f-3     :     0.007657
  2 C s       :     2.788381  s :     2.788381
      pz      :     1.013346  p :     3.026899
      px      :     1.003114
      py      :     1.010438
      dz2     :     0.072028  d :     0.404090
      dxz     :     0.088668
      dyz     :     0.071321
      dx2y2   :     0.078707
      dxy     :     0.093366
      f0      :     0.004717  f :     0.045398
      f+1     :     0.005903
      f-1     :     0.006762
      f+2     :     0.006128
      f-2     :     0.007030
      f+3     :     0.008691
      f-3     :     0.006167
  3 C s       :     2.767300  s :     2.767300
      pz      :     1.012921  p :     3.027273
      px      :     1.007311
      py      :     1.007041
      dz2     :     0.059780  d :     0.429138
      dxz     :     0.106044
      dyz     :     0.091464
      dx2y2   :     0.098831
      dxy     :     0.073019
      f0      :     0.005501  f :     0.048550
      f+1     :     0.007978
      f-1     :     0.006105
      f+2     :     0.007338
      f-2     :     0.006339
      f+3     :     0.007164
      f-3     :     0.008126
  4 C s       :     2.771106  s :     2.771106
      pz      :     1.005979  p :     3.022207
      px      :     1.008738
      py      :     1.007490
      dz2     :     0.106300  d :     0.439299
      dxz     :     0.085700
      dyz     :     0.056291
      dx2y2   :     0.110412
      dxy     :     0.080596
      f0      :     0.004368  f :     0.048600
      f+1     :     0.007761
      f-1     :     0.006172
      f+2     :     0.008066
      f-2     :     0.007170
      f+3     :     0.006222
      f-3     :     0.008841
  5 H s       :     0.803090  s :     0.803090
      pz      :     0.021360  p :     0.065237
      px      :     0.021080
      py      :     0.022797
  6 H s       :     0.803366  s :     0.803366
      pz      :     0.024088  p :     0.065309
      px      :     0.022184
      py      :     0.019038
  7 H s       :     0.810273  s :     0.810273
      pz      :     0.018873  p :     0.075483
      px      :     0.017717
      py      :     0.038894
  8 H s       :     0.802234  s :     0.802234
      pz      :     0.036844  p :     0.070863
      px      :     0.017091
      py      :     0.016928
  9 H s       :     0.793466  s :     0.793466
      pz      :     0.017720  p :     0.061952
      px      :     0.017385
      py      :     0.026847
 10 H s       :     0.804519  s :     0.804519
      pz      :     0.033100  p :     0.066016
      px      :     0.017766
      py      :     0.015150
 11 H s       :     0.801198  s :     0.801198
      pz      :     0.027383  p :     0.070210
      px      :     0.026722
      py      :     0.016106
 12 H s       :     0.804020  s :     0.804020
      pz      :     0.022705  p :     0.066982
      px      :     0.014829
      py      :     0.029448
 13 H s       :     0.803624  s :     0.803624
      pz      :     0.033172  p :     0.063655
      px      :     0.013707
      py      :     0.016775
 14 H s       :     0.795252  s :     0.795252
      pz      :     0.013875  p :     0.064372
      px      :     0.015336
      py      :     0.035161
 15 C s       :     2.771041  s :     2.771041
      pz      :     1.009364  p :     3.032212
      px      :     1.014229
      py      :     1.008620
      dz2     :     0.081288  d :     0.428747
      dxz     :     0.086296
      dyz     :     0.093229
      dx2y2   :     0.056560
      dxy     :     0.111374
      f0      :     0.008291  f :     0.048822
      f+1     :     0.003949
      f-1     :     0.008563
      f+2     :     0.008220
      f-2     :     0.006842
      f+3     :     0.006047
      f-3     :     0.006911
 16 C s       :     2.784126  s :     2.784126
      pz      :     1.005827  p :     3.026251
      px      :     1.011275
      py      :     1.009149
      dz2     :     0.094876  d :     0.429223
      dxz     :     0.063430
      dyz     :     0.090084
      dx2y2   :     0.110700
      dxy     :     0.070134
      f0      :     0.003881  f :     0.047812
      f+1     :     0.006530
      f-1     :     0.008803
      f+2     :     0.007124
      f-2     :     0.007667
      f+3     :     0.008067
      f-3     :     0.005740
 17 C s       :     2.791931  s :     2.791931
      pz      :     1.007948  p :     3.019768
      px      :     1.021869
      py      :     0.989951
      dz2     :     0.067147  d :     0.402024
      dxz     :     0.076202
      dyz     :     0.104628
      dx2y2   :     0.089405
      dxy     :     0.064642
      f0      :     0.007595  f :     0.043243
      f+1     :     0.004592
      f-1     :     0.006327
      f+2     :     0.006243
      f-2     :     0.006681
      f+3     :     0.005529
      f-3     :     0.006276
 18 C s       :     2.786882  s :     2.786882
      pz      :     1.014973  p :     3.029865
      px      :     1.017180
      py      :     0.997711
      dz2     :     0.080855  d :     0.404606
      dxz     :     0.062112
      dyz     :     0.089875
      dx2y2   :     0.078185
      dxy     :     0.093579
      f0      :     0.005091  f :     0.045436
      f+1     :     0.006594
      f-1     :     0.006311
      f+2     :     0.008092
      f-2     :     0.006068
      f+3     :     0.005925
      f-3     :     0.007354
 19 C s       :     2.792048  s :     2.792048
      pz      :     1.002184  p :     3.018218
      px      :     1.020569
      py      :     0.995465
      dz2     :     0.082868  d :     0.393279
      dxz     :     0.052782
      dyz     :     0.089975
      dx2y2   :     0.082849
      dxy     :     0.084805
      f0      :     0.004697  f :     0.043455
      f+1     :     0.006525
      f-1     :     0.006506
      f+2     :     0.007217
      f-2     :     0.006107
      f+3     :     0.006611
      f-3     :     0.005792
 20 H s       :     0.798989  s :     0.798989
      pz      :     0.018608  p :     0.058739
      px      :     0.023416
      py      :     0.016716
 21 H s       :     0.805293  s :     0.805293
      pz      :     0.019281  p :     0.074063
      px      :     0.026787
      py      :     0.027996
 22 H s       :     0.799098  s :     0.799098
      pz      :     0.013437  p :     0.061632
      px      :     0.034911
      py      :     0.013284
 23 H s       :     0.800677  s :     0.800677
      pz      :     0.029667  p :     0.059372
      px      :     0.017111
      py      :     0.012594
 24 H s       :     0.806506  s :     0.806506
      pz      :     0.018012  p :     0.066143
      px      :     0.031911
      py      :     0.016220
 25 H s       :     0.806096  s :     0.806096
      pz      :     0.022959  p :     0.065189
      px      :     0.015285
      py      :     0.026945
 26 H s       :     0.801670  s :     0.801670
      pz      :     0.031447  p :     0.068137
      px      :     0.018764
      py      :     0.017926
 27 H s       :     0.800089  s :     0.800089
      pz      :     0.014899  p :     0.059269
      px      :     0.026665
      py      :     0.017705
 28 H s       :     0.797837  s :     0.797837
      pz      :     0.028134  p :     0.060832
      px      :     0.018021
      py      :     0.014676
 29 H s       :     0.804158  s :     0.804158
      pz      :     0.015593  p :     0.068718
      px      :     0.035425
      py      :     0.017700
 30 C s       :     2.786613  s :     2.786613
      pz      :     1.012418  p :     3.024890
      px      :     1.003247
      py      :     1.009225
      dz2     :     0.091076  d :     0.396306
      dxz     :     0.103565
      dyz     :     0.050194
      dx2y2   :     0.092566
      dxy     :     0.058904
      f0      :     0.006481  f :     0.043790
      f+1     :     0.006389
      f-1     :     0.007471
      f+2     :     0.004698
      f-2     :     0.006851
      f+3     :     0.006315
      f-3     :     0.005585
 31 C s       :     2.780435  s :     2.780435
      pz      :     1.016641  p :     3.018956
      px      :     0.997610
      py      :     1.004705
      dz2     :     0.102353  d :     0.413180
      dxz     :     0.058458
      dyz     :     0.064847
      dx2y2   :     0.075637
      dxy     :     0.111885
      f0      :     0.005808  f :     0.044607
      f+1     :     0.004033
      f-1     :     0.006516
      f+2     :     0.005885
      f-2     :     0.008070
      f+3     :     0.007037
      f-3     :     0.007258
 32 C s       :     2.764332  s :     2.764332
      pz      :     1.024260  p :     3.037517
      px      :     1.007820
      py      :     1.005436
      dz2     :     0.065475  d :     0.433094
      dxz     :     0.091468
      dyz     :     0.092241
      dx2y2   :     0.120161
      dxy     :     0.063750
      f0      :     0.007695  f :     0.049479
      f+1     :     0.005963
      f-1     :     0.005401
      f+2     :     0.007371
      f-2     :     0.007133
      f+3     :     0.007712
      f-3     :     0.008204
 33 C s       :     2.767831  s :     2.767831
      pz      :     1.021896  p :     3.032638
      px      :     1.015570
      py      :     0.995172
      dz2     :     0.099383  d :     0.438636
      dxz     :     0.061521
      dyz     :     0.072932
      dx2y2   :     0.081463
      dxy     :     0.123337
      f0      :     0.005030  f :     0.047128
      f+1     :     0.006045
      f-1     :     0.005121
      f+2     :     0.006871
      f-2     :     0.008206
      f+3     :     0.006911
      f-3     :     0.008944
 34 C s       :     2.788417  s :     2.788417
      pz      :     1.005938  p :     3.015139
      px      :     1.012511
      py      :     0.996690
      dz2     :     0.085544  d :     0.414655
      dxz     :     0.056521
      dyz     :     0.112068
      dx2y2   :     0.101535
      dxy     :     0.058987
      f0      :     0.006142  f :     0.043907
      f+1     :     0.007002
      f-1     :     0.006725
      f+2     :     0.005138
      f-2     :     0.007215
      f+3     :     0.006752
      f-3     :     0.004932
 35 H s       :     0.804554  s :     0.804554
      pz      :     0.014412  p :     0.067216
      px      :     0.015934
      py      :     0.036870
 36 H s       :     0.804886  s :     0.804886
      pz      :     0.028021  p :     0.064487
      px      :     0.021761
      py      :     0.014705
 37 H s       :     0.803969  s :     0.803969
      pz      :     0.035357  p :     0.064979
      px      :     0.015212
      py      :     0.014410
 38 H s       :     0.806552  s :     0.806552
      pz      :     0.016396  p :     0.066486
      px      :     0.027841
      py      :     0.022248
 39 H s       :     0.794665  s :     0.794665
      pz      :     0.019385  p :     0.064321
      px      :     0.014509
      py      :     0.030427
 40 H s       :     0.798422  s :     0.798422
      pz      :     0.019074  p :     0.064219
      px      :     0.031287
      py      :     0.013857
 41 H s       :     0.796451  s :     0.796451
      pz      :     0.019539  p :     0.070192
      px      :     0.024715
      py      :     0.025938
 42 H s       :     0.801694  s :     0.801694
      pz      :     0.034401  p :     0.064343
      px      :     0.013791
      py      :     0.016151
 43 H s       :     0.806253  s :     0.806253
      pz      :     0.014333  p :     0.065740
      px      :     0.037404
      py      :     0.014002
 44 H s       :     0.802580  s :     0.802580
      pz      :     0.023838  p :     0.057336
      px      :     0.014172
      py      :     0.019327
 45 C s       :     2.767359  s :     2.767359
      pz      :     1.008093  p :     3.023211
      px      :     1.016994
      py      :     0.998124
      dz2     :     0.114650  d :     0.431849
      dxz     :     0.062830
      dyz     :     0.064716
      dx2y2   :     0.079856
      dxy     :     0.109797
      f0      :     0.004653  f :     0.049014
      f+1     :     0.007641
      f-1     :     0.006076
      f+2     :     0.008698
      f-2     :     0.006869
      f+3     :     0.006419
      f-3     :     0.008658
 46 C s       :     2.772691  s :     2.772691
      pz      :     1.011778  p :     3.030255
      px      :     1.011950
      py      :     1.006527
      dz2     :     0.074727  d :     0.409676
      dxz     :     0.068370
      dyz     :     0.104150
      dx2y2   :     0.102580
      dxy     :     0.059848
      f0      :     0.006080  f :     0.046836
      f+1     :     0.005368
      f-1     :     0.007880
      f+2     :     0.006726
      f-2     :     0.007779
      f+3     :     0.007841
      f-3     :     0.005161
 47 C s       :     2.774467  s :     2.774467
      pz      :     1.011616  p :     3.031759
      px      :     1.017116
      py      :     1.003028
      dz2     :     0.093024  d :     0.421728
      dxz     :     0.083544
      dyz     :     0.063619
      dx2y2   :     0.085332
      dxy     :     0.096208
      f0      :     0.005859  f :     0.048528
      f+1     :     0.008350
      f-1     :     0.005151
      f+2     :     0.006041
      f-2     :     0.008583
      f+3     :     0.008163
      f-3     :     0.006382
 48 C s       :     2.791413  s :     2.791413
      pz      :     1.005255  p :     3.017191
      px      :     1.017046
      py      :     0.994889
      dz2     :     0.081647  d :     0.396628
      dxz     :     0.041892
      dyz     :     0.099704
      dx2y2   :     0.093705
      dxy     :     0.079680
      f0      :     0.004701  f :     0.044764
      f+1     :     0.004640
      f-1     :     0.007161
      f+2     :     0.005429
      f-2     :     0.009257
      f+3     :     0.005344
      f-3     :     0.008233
 49 C s       :     2.775371  s :     2.775371
      pz      :     1.004492  p :     3.025455
      px      :     1.020398
      py      :     1.000565
      dz2     :     0.069237  d :     0.416900
      dxz     :     0.100057
      dyz     :     0.089122
      dx2y2   :     0.090939
      dxy     :     0.067544
      f0      :     0.007181  f :     0.048095
      f+1     :     0.007390
      f-1     :     0.005850
      f+2     :     0.007612
      f-2     :     0.006598
      f+3     :     0.007202
      f-3     :     0.006263
 50 H s       :     0.799648  s :     0.799648
      pz      :     0.015763  p :     0.068297
      px      :     0.028370
      py      :     0.024165
 51 H s       :     0.803888  s :     0.803888
      pz      :     0.035562  p :     0.067174
      px      :     0.016638
      py      :     0.014974
 52 H s       :     0.794960  s :     0.794960
      pz      :     0.028554  p :     0.071227
      px      :     0.016619
      py      :     0.026055
 53 H s       :     0.806398  s :     0.806398
      pz      :     0.016137  p :     0.067739
      px      :     0.036359
      py      :     0.015243
 54 H s       :     0.793820  s :     0.793820
      pz      :     0.016094  p :     0.065330
      px      :     0.017799
      py      :     0.031437
 55 H s       :     0.798792  s :     0.798792
      pz      :     0.032768  p :     0.065170
      px      :     0.018099
      py      :     0.014303
 56 H s       :     0.799768  s :     0.799768
      pz      :     0.015452  p :     0.065793
      px      :     0.033766
      py      :     0.016575
 57 H s       :     0.799976  s :     0.799976
      pz      :     0.030724  p :     0.062395
      px      :     0.013379
      py      :     0.018292
 58 H s       :     0.802910  s :     0.802910
      pz      :     0.024815  p :     0.065459
      px      :     0.025929
      py      :     0.014715
 59 H s       :     0.804417  s :     0.804417
      pz      :     0.018886  p :     0.067534
      px      :     0.016864
      py      :     0.031784
 60 C s       :     2.780985  s :     2.780985
      pz      :     1.026934  p :     3.028707
      px      :     1.000596
      py      :     1.001177
      dz2     :     0.090575  d :     0.410361
      dxz     :     0.085036
      dyz     :     0.048364
      dx2y2   :     0.093660
      dxy     :     0.092726
      f0      :     0.005279  f :     0.044985
      f+1     :     0.007243
      f-1     :     0.003755
      f+2     :     0.005440
      f-2     :     0.007589
      f+3     :     0.009464
      f-3     :     0.006214
 61 C s       :     2.775430  s :     2.775430
      pz      :     1.028100  p :     3.027770
      px      :     0.993987
      py      :     1.005683
      dz2     :     0.054177  d :     0.418223
      dxz     :     0.097386
      dyz     :     0.062563
      dx2y2   :     0.103010
      dxy     :     0.101087
      f0      :     0.006297  f :     0.046047
      f+1     :     0.004052
      f-1     :     0.003795
      f+2     :     0.006492
      f-2     :     0.005872
      f+3     :     0.009156
      f-3     :     0.010384
 62 C s       :     2.783132  s :     2.783132
      pz      :     1.021153  p :     3.026843
      px      :     0.995450
      py      :     1.010241
      dz2     :     0.067164  d :     0.415645
      dxz     :     0.071983
      dyz     :     0.085820
      dx2y2   :     0.086880
      dxy     :     0.103798
      f0      :     0.005192  f :     0.046539
      f+1     :     0.005918
      f-1     :     0.005165
      f+2     :     0.005171
      f-2     :     0.007045
      f+3     :     0.007259
      f-3     :     0.010788
 63 C s       :     2.811224  s :     2.811224
      pz      :     1.030897  p :     3.023177
      px      :     1.001076
      py      :     0.991204
      dz2     :     0.068991  d :     0.371117
      dxz     :     0.061650
      dyz     :     0.066090
      dx2y2   :     0.085455
      dxy     :     0.088930
      f0      :     0.004751  f :     0.040443
      f+1     :     0.005508
      f-1     :     0.004174
      f+2     :     0.006119
      f-2     :     0.004975
      f+3     :     0.006627
      f-3     :     0.008289
 64 C s       :     2.793527  s :     2.793527
      pz      :     1.025640  p :     3.026912
      px      :     1.012598
      py      :     0.988675
      dz2     :     0.098972  d :     0.401831
      dxz     :     0.049602
      dyz     :     0.072649
      dx2y2   :     0.111208
      dxy     :     0.069401
      f0      :     0.005534  f :     0.043299
      f+1     :     0.004441
      f-1     :     0.005396
      f+2     :     0.008413
      f-2     :     0.004888
      f+3     :     0.009077
      f-3     :     0.005549
 65 H s       :     0.798575  s :     0.798575
      pz      :     0.015740  p :     0.063071
      px      :     0.016399
      py      :     0.030932
 66 H s       :     0.794620  s :     0.794620
      pz      :     0.038062  p :     0.071769
      px      :     0.018045
      py      :     0.015662
 67 H s       :     0.796746  s :     0.796746
      pz      :     0.033393  p :     0.065683
      px      :     0.017428
      py      :     0.014862
 68 H s       :     0.806177  s :     0.806177
      pz      :     0.025526  p :     0.072598
      px      :     0.030657
      py      :     0.016415
 69 H s       :     0.803116  s :     0.803116
      pz      :     0.034161  p :     0.068361
      px      :     0.016109
      py      :     0.018091
 70 H s       :     0.801909  s :     0.801909
      pz      :     0.018083  p :     0.060594
      px      :     0.022277
      py      :     0.020234
 71 H s       :     0.806633  s :     0.806633
      pz      :     0.019948  p :     0.064945
      px      :     0.027184
      py      :     0.017813
 72 H s       :     0.801087  s :     0.801087
      pz      :     0.033694  p :     0.063536
      px      :     0.014119
      py      :     0.015723
 73 H s       :     0.806810  s :     0.806810
      pz      :     0.017223  p :     0.066513
      px      :     0.033898
      py      :     0.015392
 74 H s       :     0.804753  s :     0.804753
      pz      :     0.033949  p :     0.061001
      px      :     0.012790
      py      :     0.014262
 75 C s       :     2.797053  s :     2.797053
      pz      :     1.036652  p :     3.024949
      px      :     0.992207
      py      :     0.996090
      dz2     :     0.074385  d :     0.401655
      dxz     :     0.077249
      dyz     :     0.063169
      dx2y2   :     0.093940
      dxy     :     0.092911
      f0      :     0.004891  f :     0.042671
      f+1     :     0.003578
      f-1     :     0.004580
      f+2     :     0.006715
      f-2     :     0.006356
      f+3     :     0.008774
      f-3     :     0.007777
 76 C s       :     2.802498  s :     2.802498
      pz      :     1.025414  p :     3.028461
      px      :     1.000987
      py      :     1.002059
      dz2     :     0.046590  d :     0.392554
      dxz     :     0.057111
      dyz     :     0.099960
      dx2y2   :     0.093399
      dxy     :     0.095495
      f0      :     0.004044  f :     0.042769
      f+1     :     0.004675
      f-1     :     0.005358
      f+2     :     0.004361
      f-2     :     0.005634
      f+3     :     0.011027
      f-3     :     0.007670
 77 C s       :     2.789295  s :     2.789295
      pz      :     1.029519  p :     3.026943
      px      :     1.010412
      py      :     0.987012
      dz2     :     0.067714  d :     0.397795
      dxz     :     0.079487
      dyz     :     0.054642
      dx2y2   :     0.104590
      dxy     :     0.091362
      f0      :     0.005756  f :     0.043219
      f+1     :     0.003938
      f-1     :     0.003854
      f+2     :     0.006243
      f-2     :     0.005045
      f+3     :     0.009154
      f-3     :     0.009229
 78 C s       :     2.792264  s :     2.792264
      pz      :     1.032570  p :     3.027814
      px      :     0.998180
      py      :     0.997064
      dz2     :     0.064184  d :     0.397305
      dxz     :     0.076640
      dyz     :     0.069970
      dx2y2   :     0.084935
      dxy     :     0.101575
      f0      :     0.004102  f :     0.042773
      f+1     :     0.004884
      f-1     :     0.004079
      f+2     :     0.005622
      f-2     :     0.005994
      f+3     :     0.007331
      f-3     :     0.010762
 79 C s       :     2.787485  s :     2.787485
      pz      :     1.022168  p :     3.025058
      px      :     1.005672
      py      :     0.997218
      dz2     :     0.093898  d :     0.412202
      dxz     :     0.056249
      dyz     :     0.051180
      dx2y2   :     0.098315
      dxy     :     0.112560
      f0      :     0.006518  f :     0.044678
      f+1     :     0.003539
      f-1     :     0.003806
      f+2     :     0.007315
      f-2     :     0.004845
      f+3     :     0.008617
      f-3     :     0.010039
 80 H s       :     0.810488  s :     0.810488
      pz      :     0.036408  p :     0.068661
      px      :     0.017327
      py      :     0.014926
 81 H s       :     0.804555  s :     0.804555
      pz      :     0.021384  p :     0.061891
      px      :     0.026082
      py      :     0.014425
 82 H s       :     0.805644  s :     0.805644
      pz      :     0.027430  p :     0.062278
      px      :     0.013972
      py      :     0.020877
 83 H s       :     0.797882  s :     0.797882
      pz      :     0.027440  p :     0.058869
      px      :     0.012259
      py      :     0.019170
 84 H s       :     0.801033  s :     0.801033
      pz      :     0.034414  p :     0.064537
      px      :     0.016089
      py      :     0.014034
 85 H s       :     0.801061  s :     0.801061
      pz      :     0.025082  p :     0.070453
      px      :     0.028748
      py      :     0.016624
 86 H s       :     0.797780  s :     0.797780
      pz      :     0.026249  p :     0.073191
      px      :     0.024144
      py      :     0.022798
 87 H s       :     0.807515  s :     0.807515
      pz      :     0.032718  p :     0.062811
      px      :     0.013505
      py      :     0.016588
 88 H s       :     0.796535  s :     0.796535
      pz      :     0.035964  p :     0.064199
      px      :     0.014265
      py      :     0.013970
 89 H s       :     0.803383  s :     0.803383
      pz      :     0.017464  p :     0.064904
      px      :     0.018957
      py      :     0.028483


                      *****************************
                      * 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      6.2186     6.0000    -0.2186     3.9987     3.6801     0.3186
  1 C      6.2347     6.0000    -0.2347     4.0001     3.6794     0.3207
  2 C      6.2151     6.0000    -0.2151     3.9475     3.6205     0.3270
  3 C      6.1886     6.0000    -0.1886     3.9757     3.6590     0.3167
  4 C      6.2332     6.0000    -0.2332     3.9905     3.6718     0.3187
  5 H      0.8861     1.0000     0.1139     0.9801     0.9287     0.0514
  6 H      0.8856     1.0000     0.1144     0.9805     0.9301     0.0504
  7 H      0.8770     1.0000     0.1230     0.9754     0.9281     0.0473
  8 H      0.8903     1.0000     0.1097     0.9783     0.9280     0.0503
  9 H      0.9112     1.0000     0.0888     0.9937     0.9373     0.0563
 10 H      0.8902     1.0000     0.1098     0.9905     0.9376     0.0529
 11 H      0.8829     1.0000     0.1171     0.9757     0.9275     0.0482
 12 H      0.8966     1.0000     0.1034     0.9755     0.9241     0.0514
 13 H      0.8901     1.0000     0.1099     0.9748     0.9230     0.0518
 14 H      0.8941     1.0000     0.1059     0.9780     0.9247     0.0533
 15 C      6.2499     6.0000    -0.2499     3.9727     3.6565     0.3162
 16 C      6.2470     6.0000    -0.2470     3.9615     3.6387     0.3229
 17 C      6.2275     6.0000    -0.2275     3.9783     3.6568     0.3215
 18 C      6.2096     6.0000    -0.2096     4.0037     3.6888     0.3149
 19 C      6.1940     6.0000    -0.1940     3.9816     3.6632     0.3183
 20 H      0.8917     1.0000     0.1083     0.9765     0.9225     0.0540
 21 H      0.8837     1.0000     0.1163     0.9782     0.9299     0.0483
 22 H      0.8840     1.0000     0.1160     0.9753     0.9228     0.0526
 23 H      0.8870     1.0000     0.1130     0.9730     0.9193     0.0537
 24 H      0.8905     1.0000     0.1095     0.9758     0.9247     0.0512
 25 H      0.8841     1.0000     0.1159     0.9756     0.9245     0.0511
 26 H      0.8863     1.0000     0.1137     0.9817     0.9324     0.0493
 27 H      0.8893     1.0000     0.1107     0.9776     0.9247     0.0530
 28 H      0.8936     1.0000     0.1064     0.9787     0.9256     0.0532
 29 H      0.8816     1.0000     0.1184     0.9818     0.9328     0.0490
 30 C      6.2076     6.0000    -0.2076     4.0188     3.7035     0.3153
 31 C      6.2095     6.0000    -0.2095     3.9823     3.6602     0.3221
 32 C      6.2477     6.0000    -0.2477     4.0150     3.6976     0.3175
 33 C      6.2649     6.0000    -0.2649     4.0047     3.6833     0.3214
 34 C      6.1977     6.0000    -0.1977     3.9996     3.6811     0.3185
 35 H      0.8853     1.0000     0.1147     0.9787     0.9292     0.0495
 36 H      0.8926     1.0000     0.1074     0.9772     0.9261     0.0511
 37 H      0.8873     1.0000     0.1127     0.9755     0.9243     0.0512
 38 H      0.8937     1.0000     0.1063     0.9772     0.9250     0.0522
 39 H      0.8858     1.0000     0.1142     0.9695     0.9185     0.0510
 40 H      0.8702     1.0000     0.1298     0.9585     0.9073     0.0512
 41 H      0.8829     1.0000     0.1171     0.9684     0.9171     0.0512
 42 H      0.8859     1.0000     0.1141     0.9721     0.9187     0.0534
 43 H      0.8814     1.0000     0.1186     0.9751     0.9248     0.0504
 44 H      0.8991     1.0000     0.1009     0.9750     0.9199     0.0551
 45 C      6.2159     6.0000    -0.2159     3.9732     3.6604     0.3128
 46 C      6.2283     6.0000    -0.2283     3.9784     3.6612     0.3172
 47 C      6.2294     6.0000    -0.2294     3.9617     3.6453     0.3164
 48 C      6.1870     6.0000    -0.1870     3.9925     3.6739     0.3186
 49 C      6.2207     6.0000    -0.2207     3.9868     3.6735     0.3134
 50 H      0.8982     1.0000     0.1018     0.9792     0.9279     0.0512
 51 H      0.8860     1.0000     0.1140     0.9746     0.9247     0.0499
 52 H      0.8992     1.0000     0.1008     0.9775     0.9266     0.0509
 53 H      0.8701     1.0000     0.1299     0.9754     0.9267     0.0486
 54 H      0.8921     1.0000     0.1079     0.9805     0.9283     0.0522
 55 H      0.8999     1.0000     0.1001     0.9882     0.9353     0.0529
 56 H      0.8938     1.0000     0.1062     0.9822     0.9311     0.0511
 57 H      0.8903     1.0000     0.1097     0.9803     0.9287     0.0517
 58 H      0.8968     1.0000     0.1032     0.9811     0.9302     0.0510
 59 H      0.8917     1.0000     0.1083     0.9783     0.9286     0.0497
 60 C      6.1710     6.0000    -0.1710     3.9865     3.6688     0.3177
 61 C      6.2158     6.0000    -0.2158     3.9760     3.6550     0.3210
 62 C      6.2231     6.0000    -0.2231     3.9829     3.6631     0.3198
 63 C      6.2074     6.0000    -0.2074     3.9894     3.6587     0.3307
 64 C      6.2427     6.0000    -0.2427     4.0121     3.6850     0.3271
 65 H      0.8864     1.0000     0.1136     0.9792     0.9276     0.0516
 66 H      0.9306     1.0000     0.0694     1.0126     0.9601     0.0525
 67 H      0.9339     1.0000     0.0661     0.9904     0.9339     0.0565
 68 H      0.8755     1.0000     0.1245     0.9743     0.9262     0.0481
 69 H      0.8860     1.0000     0.1140     0.9745     0.9245     0.0500
 70 H      0.8803     1.0000     0.1197     0.9758     0.9244     0.0514
 71 H      0.8989     1.0000     0.1011     0.9910     0.9382     0.0529
 72 H      0.8899     1.0000     0.1101     0.9812     0.9292     0.0520
 73 H      0.8935     1.0000     0.1065     0.9832     0.9310     0.0522
 74 H      0.8762     1.0000     0.1238     0.9725     0.9205     0.0521
 75 C      6.2348     6.0000    -0.2348     3.9950     3.6646     0.3304
 76 C      6.2495     6.0000    -0.2495     3.9863     3.6597     0.3266
 77 C      6.2154     6.0000    -0.2154     4.0000     3.6791     0.3209
 78 C      6.2328     6.0000    -0.2328     3.9802     3.6563     0.3239
 79 C      6.1842     6.0000    -0.1842     3.9837     3.6674     0.3163
 80 H      0.8805     1.0000     0.1195     0.9771     0.9279     0.0491
 81 H      0.9201     1.0000     0.0799     0.9958     0.9402     0.0556
 82 H      0.8830     1.0000     0.1170     0.9805     0.9281     0.0524
 83 H      0.8842     1.0000     0.1158     0.9790     0.9246     0.0545
 84 H      0.8858     1.0000     0.1142     0.9781     0.9274     0.0507
 85 H      0.8802     1.0000     0.1198     0.9771     0.9280     0.0491
 86 H      0.8902     1.0000     0.1098     0.9781     0.9277     0.0504
 87 H      0.8862     1.0000     0.1138     0.9774     0.9262     0.0511
 88 H      0.8954     1.0000     0.1046     0.9871     0.9350     0.0522
 89 H      0.8809     1.0000     0.1191     0.9816     0.9316     0.0500

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9202 B(  0-C ,  4-C ) :   0.9216 B(  0-C ,  5-H ) :   0.9370 
B(  0-C ,  6-H ) :   0.9374 B(  1-C ,  2-C ) :   0.9072 B(  1-C ,  7-H ) :   0.9418 
B(  1-C ,  8-H ) :   0.9424 B(  2-C ,  3-C ) :   0.9065 B(  2-C ,  9-H ) :   0.9229 
B(  2-C , 10-H ) :   0.9339 B(  3-C ,  4-C ) :   0.9208 B(  3-C , 11-H ) :   0.9307 
B(  3-C , 12-H ) :   0.9362 B(  4-C , 13-H ) :   0.9381 B(  4-C , 14-H ) :   0.9344 
B( 15-C , 16-C ) :   0.9149 B( 15-C , 19-C ) :   0.8959 B( 15-C , 20-H ) :   0.9402 
B( 15-C , 21-H ) :   0.9408 B( 16-C , 17-C ) :   0.8958 B( 16-C , 22-H ) :   0.9335 
B( 16-C , 23-H ) :   0.9345 B( 17-C , 18-C ) :   0.9191 B( 17-C , 24-H ) :   0.9436 
B( 17-C , 25-H ) :   0.9357 B( 18-C , 19-C ) :   0.9325 B( 18-C , 26-H ) :   0.9433 
B( 18-C , 27-H ) :   0.9277 B( 19-C , 28-H ) :   0.9367 B( 19-C , 29-H ) :   0.9394 
B( 30-C , 31-C ) :   0.9189 B( 30-C , 34-C ) :   0.9364 B( 30-C , 35-H ) :   0.9397 
B( 30-C , 36-H ) :   0.9342 B( 31-C , 32-C ) :   0.9082 B( 31-C , 37-H ) :   0.9366 
B( 31-C , 38-H ) :   0.9441 B( 32-C , 33-C ) :   0.9325 B( 32-C , 39-H ) :   0.9394 
B( 32-C , 40-H ) :   0.9304 B( 33-C , 34-C ) :   0.9210 B( 33-C , 41-H ) :   0.9422 
B( 33-C , 42-H ) :   0.9274 B( 34-C , 43-H ) :   0.9353 B( 34-C , 44-H ) :   0.9295 
B( 45-C , 46-C ) :   0.9175 B( 45-C , 49-C ) :   0.9091 B( 45-C , 50-H ) :   0.9440 
B( 45-C , 51-H ) :   0.9435 B( 46-C , 47-C ) :   0.8983 B( 46-C , 52-H ) :   0.9463 
B( 46-C , 53-H ) :   0.9316 B( 47-C , 48-C ) :   0.9159 B( 47-C , 54-H ) :   0.9389 
B( 47-C , 55-H ) :   0.9367 B( 48-C , 49-C ) :   0.9242 B( 48-C , 56-H ) :   0.9351 
B( 48-C , 57-H ) :   0.9364 B( 49-C , 58-H ) :   0.9410 B( 49-C , 59-H ) :   0.9410 
B( 60-C , 61-C ) :   0.9193 B( 60-C , 64-C ) :   0.9173 B( 60-C , 65-H ) :   0.9228 
B( 60-C , 66-H ) :   0.9398 B( 61-C , 62-C ) :   0.9077 B( 61-C , 67-H ) :   0.9309 
B( 61-C , 68-H ) :   0.9342 B( 62-C , 63-C ) :   0.9199 B( 62-C , 69-H ) :   0.9442 
B( 62-C , 70-H ) :   0.9288 B( 63-C , 64-C ) :   0.9145 B( 63-C , 71-H ) :   0.9378 
B( 63-C , 72-H ) :   0.9283 B( 64-C , 73-H ) :   0.9452 B( 64-C , 74-H ) :   0.9277 
B( 75-C , 76-C ) :   0.9099 B( 75-C , 79-C ) :   0.9188 B( 75-C , 80-H ) :   0.9265 
B( 75-C , 81-H ) :   0.9433 B( 76-C , 77-C ) :   0.9233 B( 76-C , 82-H ) :   0.9356 
B( 76-C , 83-H ) :   0.9267 B( 77-C , 78-C ) :   0.9077 B( 77-C , 84-H ) :   0.9411 
B( 77-C , 85-H ) :   0.9351 B( 78-C , 79-C ) :   0.9222 B( 78-C , 86-H ) :   0.9363 
B( 78-C , 87-H ) :   0.9281 B( 79-C , 88-H ) :   0.9374 B( 79-C , 89-H ) :   0.9274 



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

Total time                : 1834.783 sec
Integral trafo            :   18.652 sec (  1.0%)
FC preparation            :   39.555 sec (  2.2%)
I/O of integrals          :    0.554 sec (  0.0%)
K(i,j) Operators          :  105.493 sec (  5.7%)
T(i,j) pair energies      :    9.414 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.902 sec (  0.0%)
Gamma(ia|P)               :   96.903 sec (  5.3%)
Gamma-Trafo               :    7.048 sec (  0.4%)
D(virtual)                :    2.869 sec (  0.2%)
D(internal)               :  245.584 sec ( 13.4%)
W(virtual)                :    5.733 sec (  0.3%)
W(internal)               :  508.100 sec ( 27.7%)
L(virtual)                :   99.200 sec (  5.4%)
L(internal)               :    3.588 sec (  0.2%)
G(D)                      :   23.509 sec (  1.3%)
G(Z)                      :   24.563 sec (  1.3%)
Z-Vector Solution         :   60.209 sec (  3.3%)
3-Index Derivative        :  124.859 sec (  6.8%)
2-Index Derivative        :    1.246 sec (  0.1%)
Separable Gradient (RIJ)  :   25.302 sec (  1.4%)
Separable Gradient (COSX) :  193.197 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.281945468 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01161861  -0.00671263  -0.01873979
  1:   0.00522208  -0.05521636   0.00869806
  2:   0.00213750   0.03795078   0.02267113
  3:   0.00243637   0.01734553  -0.02214104
  4:  -0.00313403  -0.02733229   0.01857260
  5:  -0.00121172   0.00334377   0.00046836
  6:  -0.00112067   0.00865262  -0.00978251
  7:  -0.00444901   0.03836808   0.01204902
  8:   0.01709869  -0.00594774  -0.01682518
  9:  -0.00359474  -0.02143618  -0.01584307
 10:  -0.00058833   0.00745256   0.01159068
 11:  -0.01684727  -0.00170951   0.01123069
 12:   0.00179604  -0.00215261   0.00792781
 13:  -0.00989913   0.00086710  -0.00537907
 14:   0.02114998   0.00758828   0.00073025
 15:  -0.05957288  -0.00159059   0.00262297
 16:   0.01440095   0.04309579  -0.03719403
 17:   0.00521967  -0.01085209  -0.01218781
 18:  -0.01562124   0.01008380  -0.03607881
 19:   0.04063031  -0.01013657   0.01168068
 20:   0.02008927   0.00994711   0.00505950
 21:   0.02290890  -0.02426407   0.01669387
 22:  -0.01645932  -0.00975010  -0.00055781
 23:   0.01437952   0.00875801   0.01801897
 24:   0.00162270  -0.00449069   0.00364708
 25:  -0.00522667  -0.00392208   0.00228008
 26:  -0.00570670   0.00272302   0.01149589
 27:   0.01271368  -0.01682698   0.01518168
 28:  -0.01771052   0.00237813  -0.01082811
 29:  -0.01155879   0.00500076   0.00990890
 30:   0.01165256   0.03224111  -0.00165897
 31:   0.00244281  -0.02584082   0.02116574
 32:   0.01533814   0.01584961   0.01345044
 33:  -0.03320913  -0.00310363  -0.03677761
 34:   0.01061584  -0.02039742  -0.03112009
 35:  -0.00099946  -0.00508795  -0.00036069
 36:  -0.00201432  -0.00088498  -0.00694289
 37:  -0.00178504   0.00745134  -0.00389614
 38:  -0.00055740   0.00232664  -0.00544455
 39:   0.00492680  -0.00764857   0.00824583
 40:  -0.01183845  -0.00451234  -0.00634019
 41:  -0.00885905   0.00623049   0.02668546
 42:   0.01748431  -0.02000536   0.00145738
 43:  -0.00000766   0.00513379   0.00330509
 44:  -0.00370044   0.01561778   0.02125577
 45:   0.03389578   0.00525601   0.00747931
 46:  -0.02035682   0.01280710  -0.02737707
 47:   0.01162707   0.00167056   0.01344382
 48:   0.00012663   0.01593139  -0.01709182
 49:  -0.01479718  -0.01704097   0.01115187
 50:   0.00990293   0.01075110  -0.00236825
 51:   0.00184855  -0.01466575  -0.00674578
 52:   0.00693470  -0.02330424  -0.01187164
 53:   0.00366695   0.00599259   0.00774245
 54:  -0.00626830   0.00948898   0.00950543
 55:   0.00256140  -0.00925468  -0.00445551
 56:  -0.00387217   0.00591176   0.01607225
 57:  -0.01502959  -0.01271722  -0.00765385
 58:  -0.00742512   0.00307408   0.00720323
 59:  -0.00090539   0.00842488   0.00411648
 60:  -0.03861987   0.00188143  -0.02464443
 61:   0.02193832   0.00525082   0.04211193
 62:   0.01231399  -0.00606856  -0.02172084
 63:  -0.01629493   0.02150002  -0.00848882
 64:   0.00993158  -0.02969774  -0.01596781
 65:   0.01001059  -0.00688396   0.00556929
 66:   0.00564832   0.00187126   0.00480289
 67:   0.00118755   0.00919264  -0.00377574
 68:  -0.01150488   0.01051785  -0.02603005
 69:  -0.00166349  -0.00973947   0.00852193
 70:   0.01735208   0.00532068   0.00969269
 71:  -0.01337781  -0.00627690  -0.01656253
 72:   0.01804187  -0.00433456   0.01351174
 73:   0.00049844   0.00425185   0.00389384
 74:  -0.01365594   0.00044431   0.02062206
 75:  -0.00642028  -0.00852421  -0.03281726
 76:  -0.02655099   0.01057959   0.03196327
 77:  -0.02365749  -0.01397992   0.00420391
 78:  -0.00322578   0.03532915  -0.00446435
 79:   0.02012045   0.00491119   0.00256422
 80:   0.00144618  -0.00169280   0.01008188
 81:   0.01330992   0.00327035   0.01627592
 82:   0.01157202  -0.00987167   0.01201533
 83:   0.00932068  -0.01020063  -0.02677021
 84:   0.00197155  -0.00313891   0.00654076
 85:   0.01316554   0.01859350   0.00551645
 86:  -0.00067698  -0.03201035  -0.01270115
 87:  -0.00383233   0.01325235  -0.00920006
 88:   0.00082268  -0.01303565   0.00375601
 89:  -0.00831477   0.00778878  -0.00547919

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.253293
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.281945468049
-------------------------   --------------------


                            ***************************************
                            *     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  = (36.019840, 43.796112 43.590332)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.11236       0.00982      -0.64687
Nuclear contribution   :     -0.15263      -0.03213       0.56234
                        -----------------------------------------
Total Dipole Moment    :     -0.04027      -0.02232      -0.08454
                        -----------------------------------------
Magnitude (a.u.)       :      0.09626
Magnitude (Debye)      :      0.24468



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003939     0.002258     0.001869 
Rotational constants in MHz :   118.089509    67.706819    56.030861 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.004442    -0.090120    -0.033546 
x,y,z [Debye]:     0.011292    -0.229067    -0.085268 

 

                         *** 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  = (36.019840, 43.796112 43.590332)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.11271       0.00961      -0.64674
Nuclear contribution   :     -0.15263      -0.03213       0.56234
                        -----------------------------------------
Total Dipole Moment    :     -0.03992      -0.02252      -0.08440
                        -----------------------------------------
Magnitude (a.u.)       :      0.09604
Magnitude (Debye)      :      0.24412



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003939     0.002258     0.001869 
Rotational constants in MHz :   118.089509    67.706819    56.030861 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.004796    -0.089879    -0.033510 
x,y,z [Debye]:     0.012192    -0.228453    -0.085176 

 

                           *** 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  = (36.019840, 43.796112 43.590332)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.12290       0.00518      -0.62721
Nuclear contribution   :     -0.15263      -0.03213       0.56234
                        -----------------------------------------
Total Dipole Moment    :     -0.02974      -0.02696      -0.06487
                        -----------------------------------------
Magnitude (a.u.)       :      0.07628
Magnitude (Debye)      :      0.19390



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003939     0.002258     0.001869 
Rotational constants in MHz :   118.089509    67.706819    56.030861 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.011830    -0.072219    -0.021534 
x,y,z [Debye]:     0.030070    -0.183565    -0.054735 

 

Timings for individual modules:

Sum of individual times         ...     2096.822 sec (=  34.947 min)
GTO integral calculation        ...        5.722 sec (=   0.095 min)   0.3 %
SCF iterations                  ...      252.800 sec (=   4.213 min)  12.1 %
MP2 module                      ...     1838.301 sec (=  30.638 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 3 seconds 384 msec
