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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  21.96  23.22  20.16  #1
| 14>   C  22.16  22.28  21.37  #2
| 15>   C  21.42  20.94  20.97  #3
| 16>   C  20.81  21.03  19.53  #4
| 17>   C  21.27  22.46  19.01  #5
| 18>   H  22.94  23.55  19.77  #6
| 19>   H  21.57  24.24  20.3  #7
| 20>   H  21.79  22.75  22.24  #8
| 21>   H  23.18  21.97  21.46  #9
| 22>   H  20.6  20.73  21.67  #10
| 23>   H  22.03  20.11  21.09  #11
| 24>   H  19.73  21.09  19.57  #12
| 25>   H  21.2  20.22  18.87  #13
| 26>   H  20.35  22.96  18.72  #14
| 27>   H  21.84  22.38  18.06  #15
| 28>   C  18.31  19.99  23.38  #16
| 29>   C  18.5  21.48  23.76  #17
| 30>   C  17.12  22.12  23.92  #18
| 31>   C  16.23  21.3  22.93  #19
| 32>   C  16.92  19.94  22.77  #20
| 33>   H  18.38  19.39  24.28  #21
| 34>   H  19.04  19.68  22.67  #22
| 35>   H  19.01  22.01  22.97  #23
| 36>   H  19.12  21.6  24.66  #24
| 37>   H  17.03  23.16  23.55  #25
| 38>   H  16.67  21.99  24.98  #26
| 39>   H  16.15  21.75  21.94  #27
| 40>   H  15.27  21.02  23.36  #28
| 41>   H  16.99  19.58  21.73  #29
| 42>   H  16.32  19.27  23.31  #30
| 43>   C  21.56  20.13  16.08  #31
| 44>   C  21.82  19.61  14.64  #32
| 45>   C  23.36  19.25  14.55  #33
| 46>   C  23.87  19.13  16.01  #34
| 47>   C  22.66  19.54  16.93  #35
| 48>   H  20.59  19.77  16.43  #36
| 49>   H  21.49  21.19  16.03  #37
| 50>   H  21.62  20.31  13.82  #38
| 51>   H  21.19  18.74  14.47  #39
| 52>   H  23.82  20  13.94  #40
| 53>   H  23.36  18.32  13.96  #41
| 54>   H  24.78  19.71  16.25  #42
| 55>   H  24.04  18.05  16.13  #43
| 56>   H  22.98  20.22  17.66  #44
| 57>   H  22.29  18.68  17.52  #45
| 58>   C  26.22  21.34  24.4  #46
| 59>   C  26.93  22.55  25.02  #47
| 60>   C  26.37  23.78  24.27  #48
| 61>   C  25.62  23.25  23.03  #49
| 62>   C  25.75  21.7  23.06  #50
| 63>   H  25.39  21  25.03  #51
| 64>   H  26.84  20.51  24.22  #52
| 65>   H  27.97  22.43  25.07  #53
| 66>   H  26.66  22.54  26.1  #54
| 67>   H  27.2  24.42  23.97  #55
| 68>   H  25.67  24.34  24.89  #56
| 69>   H  26.08  23.68  22.16  #57
| 70>   H  24.55  23.57  23.02  #58
| 71>   H  26.53  21.39  22.34  #59
| 72>   H  24.81  21.22  22.75  #60
| 73>   C  22.88  24.77  16.51  #61
| 74>   C  22.29  24.25  15.17  #62
| 75>   C  23.2  23.09  14.76  #63
| 76>   C  24.14  22.72  15.93  #64
| 77>   C  24.08  23.81  16.96  #65
| 78>   H  22.06  24.68  17.2  #66
| 79>   H  23.12  25.83  16.43  #67
| 80>   H  22.36  25.04  14.34  #68
| 81>   H  21.24  24.02  15.38  #69
| 82>   H  23.8  23.31  13.86  #70
| 83>   H  22.59  22.28  14.36  #71
| 84>   H  25.16  22.79  15.52  #72
| 85>   H  23.89  21.74  16.36  #73
| 86>   H  25  24.46  17.03  #74
| 87>   H  23.79  23.61  17.99  #75
| 88>   C  20.65  27.15  19.25  #76
| 89>   C  21.05  27.64  17.85  #77
| 90>   C  19.92  27.11  16.97  #78
| 91>   C  19.08  26.07  17.71  #79
| 92>   C  19.33  26.28  19.14  #80
| 93>   H  20.56  28.02  19.9  #81
| 94>   H  21.35  26.5  19.75  #82
| 95>   H  21.95  27.11  17.53  #83
| 96>   H  21.06  28.76  17.69  #84
| 97>   H  20.3  26.8  16.03  #85
| 98>   H  19.21  27.95  16.81  #86
| 99>   H  19.48  25.04  17.34  #87
|100>   H  18.01  26.09  17.5  #88
|101>   H  19.45  25.29  19.71  #89
|102>   H  18.52  26.77  19.54  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     21.960000   23.220000   20.160000
  C     22.160000   22.280000   21.370000
  C     21.420000   20.940000   20.970000
  C     20.810000   21.030000   19.530000
  C     21.270000   22.460000   19.010000
  H     22.940000   23.550000   19.770000
  H     21.570000   24.240000   20.300000
  H     21.790000   22.750000   22.240000
  H     23.180000   21.970000   21.460000
  H     20.600000   20.730000   21.670000
  H     22.030000   20.110000   21.090000
  H     19.730000   21.090000   19.570000
  H     21.200000   20.220000   18.870000
  H     20.350000   22.960000   18.720000
  H     21.840000   22.380000   18.060000
  C     18.310000   19.990000   23.380000
  C     18.500000   21.480000   23.760000
  C     17.120000   22.120000   23.920000
  C     16.230000   21.300000   22.930000
  C     16.920000   19.940000   22.770000
  H     18.380000   19.390000   24.280000
  H     19.040000   19.680000   22.670000
  H     19.010000   22.010000   22.970000
  H     19.120000   21.600000   24.660000
  H     17.030000   23.160000   23.550000
  H     16.670000   21.990000   24.980000
  H     16.150000   21.750000   21.940000
  H     15.270000   21.020000   23.360000
  H     16.990000   19.580000   21.730000
  H     16.320000   19.270000   23.310000
  C     21.560000   20.130000   16.080000
  C     21.820000   19.610000   14.640000
  C     23.360000   19.250000   14.550000
  C     23.870000   19.130000   16.010000
  C     22.660000   19.540000   16.930000
  H     20.590000   19.770000   16.430000
  H     21.490000   21.190000   16.030000
  H     21.620000   20.310000   13.820000
  H     21.190000   18.740000   14.470000
  H     23.820000   20.000000   13.940000
  H     23.360000   18.320000   13.960000
  H     24.780000   19.710000   16.250000
  H     24.040000   18.050000   16.130000
  H     22.980000   20.220000   17.660000
  H     22.290000   18.680000   17.520000
  C     26.220000   21.340000   24.400000
  C     26.930000   22.550000   25.020000
  C     26.370000   23.780000   24.270000
  C     25.620000   23.250000   23.030000
  C     25.750000   21.700000   23.060000
  H     25.390000   21.000000   25.030000
  H     26.840000   20.510000   24.220000
  H     27.970000   22.430000   25.070000
  H     26.660000   22.540000   26.100000
  H     27.200000   24.420000   23.970000
  H     25.670000   24.340000   24.890000
  H     26.080000   23.680000   22.160000
  H     24.550000   23.570000   23.020000
  H     26.530000   21.390000   22.340000
  H     24.810000   21.220000   22.750000
  C     22.880000   24.770000   16.510000
  C     22.290000   24.250000   15.170000
  C     23.200000   23.090000   14.760000
  C     24.140000   22.720000   15.930000
  C     24.080000   23.810000   16.960000
  H     22.060000   24.680000   17.200000
  H     23.120000   25.830000   16.430000
  H     22.360000   25.040000   14.340000
  H     21.240000   24.020000   15.380000
  H     23.800000   23.310000   13.860000
  H     22.590000   22.280000   14.360000
  H     25.160000   22.790000   15.520000
  H     23.890000   21.740000   16.360000
  H     25.000000   24.460000   17.030000
  H     23.790000   23.610000   17.990000
  C     20.650000   27.150000   19.250000
  C     21.050000   27.640000   17.850000
  C     19.920000   27.110000   16.970000
  C     19.080000   26.070000   17.710000
  C     19.330000   26.280000   19.140000
  H     20.560000   28.020000   19.900000
  H     21.350000   26.500000   19.750000
  H     21.950000   27.110000   17.530000
  H     21.060000   28.760000   17.690000
  H     20.300000   26.800000   16.030000
  H     19.210000   27.950000   16.810000
  H     19.480000   25.040000   17.340000
  H     18.010000   26.090000   17.500000
  H     19.450000   25.290000   19.710000
  H     18.520000   26.770000   19.540000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   41.498386   43.879441   38.096879
   1 C     6.0000    0    12.011   41.876331   42.103098   40.383447
   2 C     6.0000    0    12.011   40.477934   39.570865   39.627557
   3 C     6.0000    0    12.011   39.325201   39.740941   36.906351
   4 C     6.0000    0    12.011   40.194475   42.443249   35.923694
   5 H     1.0000    0     1.008   43.350318   44.503050   37.359886
   6 H     1.0000    0     1.008   40.761393   45.806961   38.361441
   7 H     1.0000    0     1.008   41.177132   42.991270   42.027509
   8 H     1.0000    0     1.008   43.803852   41.517283   40.553523
   9 H     1.0000    0     1.008   38.928358   39.174023   40.950365
  10 H     1.0000    0     1.008   41.630667   38.002393   39.854324
  11 H     1.0000    0     1.008   37.284297   39.854324   36.981940
  12 H     1.0000    0     1.008   40.062194   38.210262   35.659132
  13 H     1.0000    0     1.008   38.455927   43.388112   35.375673
  14 H     1.0000    0     1.008   41.271619   42.292071   34.128454
  15 C     6.0000    0    12.011   34.600886   37.775625   44.181797
  16 C     6.0000    0    12.011   34.959933   40.591317   44.899893
  17 C     6.0000    0    12.011   32.352111   41.800742   45.202249
  18 C     6.0000    0    12.011   30.670255   40.251167   43.331420
  19 C     6.0000    0    12.011   31.974166   37.681139   43.029064
  20 H     1.0000    0     1.008   34.733166   36.641790   45.882551
  21 H     1.0000    0     1.008   35.980386   37.189810   42.840091
  22 H     1.0000    0     1.008   35.923694   41.592872   43.407009
  23 H     1.0000    0     1.008   36.131564   40.818084   46.600646
  24 H     1.0000    0     1.008   32.182036   43.766057   44.503050
  25 H     1.0000    0     1.008   31.501735   41.555078   47.205359
  26 H     1.0000    0     1.008   30.519077   41.101543   41.460591
  27 H     1.0000    0     1.008   28.856118   39.722043   44.144002
  28 H     1.0000    0     1.008   32.106447   37.000838   41.063749
  29 H     1.0000    0     1.008   30.840331   36.415023   44.049516
  30 C     6.0000    0    12.011   40.742495   38.040187   30.386796
  31 C     6.0000    0    12.011   41.233824   37.057529   27.665591
  32 C     6.0000    0    12.011   44.144002   36.377228   27.495515
  33 C     6.0000    0    12.011   45.107763   36.150461   30.254515
  34 C     6.0000    0    12.011   42.821194   36.925249   31.993063
  35 H     1.0000    0     1.008   38.909461   37.359886   31.048200
  36 H     1.0000    0     1.008   40.610215   40.043297   30.292310
  37 H     1.0000    0     1.008   40.855879   38.380338   26.116015
  38 H     1.0000    0     1.008   40.043297   35.413468   27.344337
  39 H     1.0000    0     1.008   45.013277   37.794523   26.342782
  40 H     1.0000    0     1.008   44.144002   34.619783   26.380577
  41 H     1.0000    0     1.008   46.827414   37.246502   30.708050
  42 H     1.0000    0     1.008   45.429016   34.109557   30.481283
  43 H     1.0000    0     1.008   43.425907   38.210262   33.372564
  44 H     1.0000    0     1.008   42.121996   35.300084   33.108002
  45 C     6.0000    0    12.011   49.548619   40.326756   46.109318
  46 C     6.0000    0    12.011   50.890325   42.613324   47.280948
  47 C     6.0000    0    12.011   49.832078   44.937687   45.863653
  48 C     6.0000    0    12.011   48.414784   43.936133   43.520393
  49 C     6.0000    0    12.011   48.660448   41.007057   43.577085
  50 H     1.0000    0     1.008   47.980147   39.684249   47.299845
  51 H     1.0000    0     1.008   50.720249   38.758283   45.769167
  52 H     1.0000    0     1.008   52.855640   42.386557   47.375434
  53 H     1.0000    0     1.008   50.380099   42.594427   49.321852
  54 H     1.0000    0     1.008   51.400551   46.147112   45.296735
  55 H     1.0000    0     1.008   48.509270   45.995934   47.035283
  56 H     1.0000    0     1.008   49.284058   44.748715   41.876331
  57 H     1.0000    0     1.008   46.392777   44.540845   43.501496
  58 H     1.0000    0     1.008   50.134434   40.421242   42.216482
  59 H     1.0000    0     1.008   46.884105   40.099989   42.991270
  60 C     6.0000    0    12.011   43.236934   46.808516   31.199378
  61 C     6.0000    0    12.011   42.121996   45.825859   28.667145
  62 C     6.0000    0    12.011   43.841646   43.633776   27.892358
  63 C     6.0000    0    12.011   45.617989   42.934578   30.103337
  64 C     6.0000    0    12.011   45.504605   44.994379   32.049755
  65 H     1.0000    0     1.008   41.687359   46.638441   32.503290
  66 H     1.0000    0     1.008   43.690468   48.811626   31.048200
  67 H     1.0000    0     1.008   42.254276   47.318742   27.098673
  68 H     1.0000    0     1.008   40.137783   45.391222   29.063988
  69 H     1.0000    0     1.008   44.975482   44.049516   26.191604
  70 H     1.0000    0     1.008   42.688913   42.103098   27.136467
  71 H     1.0000    0     1.008   47.545510   43.066859   29.328550
  72 H     1.0000    0     1.008   45.145557   41.082646   30.915920
  73 H     1.0000    0     1.008   47.243153   46.222701   32.182036
  74 H     1.0000    0     1.008   44.956585   44.616434   33.996173
  75 C     6.0000    0    12.011   39.022845   51.306065   36.377228
  76 C     6.0000    0    12.011   39.778735   52.232030   33.731611
  77 C     6.0000    0    12.011   37.643345   51.230475   32.068652
  78 C     6.0000    0    12.011   36.055975   49.265160   33.467050
  79 C     6.0000    0    12.011   36.528406   49.662003   36.169358
  80 H     1.0000    0     1.008   38.852769   52.950126   37.605550
  81 H     1.0000    0     1.008   40.345653   50.077743   37.322091
  82 H     1.0000    0     1.008   41.479489   51.230475   33.126899
  83 H     1.0000    0     1.008   39.797632   54.348524   33.429255
  84 H     1.0000    0     1.008   38.361441   50.644660   30.292310
  85 H     1.0000    0     1.008   36.301639   52.817845   31.766296
  86 H     1.0000    0     1.008   36.811865   47.318742   32.767851
  87 H     1.0000    0     1.008   34.033968   49.302955   33.070207
  88 H     1.0000    0     1.008   36.755173   47.791174   37.246502
  89 H     1.0000    0     1.008   34.997728   50.587969   36.925249

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.545218431161     0.00000000     0.00000000
 C      2   1   0     1.582150435325   104.87502171     0.00000000
 C      3   2   1     1.566460979405   111.46203392     1.59340690
 C      1   2   3     1.541492782987   110.01094334   354.13634581
 H      1   2   3     1.105169670232   110.07222592   237.30767370
 H      1   2   3     1.100954131651   120.65523760   128.73595026
 H      2   1   3     1.055793540424   109.21400384   236.33367027
 H      2   1   3     1.069859803900   111.44086751   110.53873821
 H      3   2   1     1.098407938791   110.48568524   241.72542520
 H      3   2   1     1.037014946855   111.93138747   128.47105225
 H      4   3   2     1.082404730219   110.96276234   251.24043996
 H      4   3   2     1.115257817726   111.47601411   122.64977491
 H      5   1   2     1.086508168400   110.56418691   122.93800651
 H      5   1   2     1.110765501805   116.35066704   241.04698967
 C     10   3   2     2.952253376660   174.95182161   166.16527306
 C     16  10   3     1.549386975549    78.80719470   210.65970650
 C     17  16  10     1.529575104400   108.50557066   140.43595322
 C     18  17  16     1.563521665984   103.17277165   330.26760342
 C     16  10   3     1.518782407062   119.04670225   310.60746746
 H     16  10   3     1.083928041892   124.72152657   105.54812324
 H     16  10   3     1.064471699953    32.29698124    33.19650662
 H     17  16  10     1.079397980358   110.52602091    23.03715802
 H     17  16  10     1.099454410151   112.01687050   264.81839865
 H     18  17  16     1.107519751517   115.54869743   217.99362521
 H     18  17  16     1.158878768465   113.52046378    86.18657452
 H     19  18  17     1.090412765883   113.59088115   266.61448229
 H     19  18  17     1.088531120364   112.75512452   135.57281172
 H     20  16  10     1.102769241501   109.35555698    35.12946962
 H     20  16  10     1.049047186737   109.73876477   153.73666132
 C     13   4   3     2.814569238800   130.88763692   208.20892357
 C     31  13   4     1.552932709424   162.04618269   192.17079314
 C     32  31  13     1.584077018330   106.95070688   287.65345916
 C     33  32  31     1.551160855617   106.48369087    17.54850817
 C     31  13   4     1.510165553838    63.10994745   138.04583169
 H     31  13   4     1.092245393673    65.12154064   268.78280484
 H     31  13   4     1.063484837692    90.36177961    16.92468499
 H     32  31  13     1.096540012950   116.68779265   168.92084928
 H     32  31  13     1.087520114757   108.41135316    48.44233466
 H     33  32  31     1.070607304290   106.91027701   252.12624644
 H     33  32  31     1.101362792181   102.84637388   140.02368247
 H     34  33  32     1.105486318323   115.74699060   230.83836846
 H     34  33  32     1.099863627910   103.26618690   108.88666687
 H     35  31  13     1.047711792431   111.16625118   307.73863460
 H     35  31  13     1.106616464725   111.11038810    62.55140172
 C      9   2   1     4.275757242875   141.11311055   138.19176239
 C     46   9   2     1.533818763740   119.39435436   284.32185432
 C     47  46   9     1.545639026422   105.30321239   355.73043748
 C     48  47  46     1.543048929879   107.01995889   346.82938773
 C     46   9   2     1.464957337263    26.71427621   211.24902449
 H     46   9   2     1.096083938392    84.40652195    35.62730718
 H     46   9   2     1.051522705413   114.69644155   142.29231004
 H     47  46   9     1.048093507279   112.84777763   225.31680444
 H     47  46   9     1.113283432015   105.83002833   115.58950748
 H     48  47  46     1.090183470797   108.95713346   227.30599219
 H     48  47  46     1.089954127475   111.44022225   105.60346228
 H     49  48  47     1.073964617667   107.77486870   239.13269419
 H     49  48  47     1.116870628139   111.98953842   122.00050371
 H     50  46   9     1.105848090833   107.47962397   212.05449918
 H     50  46   9     1.100045453606   115.13118894   331.49818014
 C     15   5   1     3.032523701474   123.80534705   303.20033311
 C     61  15   5     1.553737429555    92.68352164   229.34090922
 C     62  61  15     1.530294089383   105.00779308   286.16794682
 C     63  62  61     1.545768417325   109.89327397    10.95451056
 C     64  63  62     1.500866416441   108.74121216   346.95162213
 H     61  15   5     1.075453392760    49.05189382   335.11550269
 H     61  15   5     1.089770618066   151.59915359    13.88985306
 H     62  61  15     1.147998257838   111.72030208   170.58312353
 H     62  61  15     1.095216873500   105.60295982    51.04352291
 H     63  62  61     1.103811578124   112.99241076   248.28836417
 H     63  62  61     1.090045870594   109.19711170   139.39340322
 H     64  63  62     1.101544370418   105.43591665   235.63597906
 H     64  63  62     1.098999545041   111.79348967   110.76238147
 H     65  64  63     1.128627485045   115.35577150   251.80558346
 H     65  64  63     1.088577052854   121.77339005   122.19750529
 C      7   1   2     3.227537761204   153.49877724   179.25395520
 C     76   7   1     1.536261696457   120.65234794   343.93098390
 C     77  76   7     1.527154216181   102.81310287    88.11515564
 C     78  77  76     1.528005235593   111.34094328   346.26575835
 C     79  78  77     1.466799236433   106.31992852    20.02851073
 H     76   7   1     1.089724735885   123.31981693   198.70355570
 H     76   7   1     1.078192932642    28.42064089   254.28526394
 H     77  76   7     1.092382716817   109.06992742   336.13736047
 H     77  76   7     1.131415043209   116.54573628   203.04720594
 H     78  77  76     1.060235822824   110.31363460   216.92568530
 H     78  77  76     1.111440506730   107.05809289    98.69124192
 H     79  78  77     1.165246754984   105.01905277   260.95467894
 H     79  78  77     1.090596167241   115.69750481   143.27921550
 H     80  79  78     1.148651383145   112.22197916   221.70940416
 H     80  79  78     1.027715914054   108.26281959   103.27022798

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.920039651982     0.00000000     0.00000000
 C      2   1   0     2.989831025429   104.87502171     0.00000000
 C      3   2   1     2.960182250550   111.46203392     1.59340690
 C      1   2   3     2.912999197261   110.01094334   354.13634581
 H      1   2   3     2.088468008254   110.07222592   237.30767370
 H      1   2   3     2.080501794830   120.65523760   128.73595026
 H      2   1   3     1.995160645364   109.21400384   236.33367027
 H      2   1   3     2.021742031061   111.44086751   110.53873821
 H      3   2   1     2.075690187641   110.48568524   241.72542520
 H      3   2   1     1.959674246338   111.93138747   128.47105225
 H      4   3   2     2.045448506174   110.96276234   251.24043996
 H      4   3   2     2.107531844218   111.47601411   122.64977491
 H      5   1   2     2.053202880544   110.56418691   122.93800651
 H      5   1   2     2.099042597419   116.35066704   241.04698967
 C     10   3   2     5.578950359832   174.95182161   166.16527306
 C     16  10   3     2.927917059252    78.80719470   210.65970650
 C     17  16  10     2.890478048580   108.50557066   140.43595322
 C     18  17  16     2.954627753161   103.17277165   330.26760342
 C     16  10   3     2.870082806364   119.04670225   310.60746746
 H     16  10   3     2.048327148054   124.72152657   105.54812324
 H     16  10   3     2.011559990220    32.29698124    33.19650662
 H     17  16  10     2.039766572384   110.52602091    23.03715802
 H     17  16  10     2.077667731917   112.01687050   264.81839865
 H     18  17  16     2.092909018275   115.54869743   217.99362521
 H     18  17  16     2.189963494816   113.52046378    86.18657452
 H     19  18  17     2.060581500450   113.59088115   266.61448229
 H     19  18  17     2.057025705738   112.75512452   135.57281172
 H     20  16  10     2.083931855348   109.35555698    35.12946962
 H     20  16  10     1.982411884493   109.73876477   153.73666132
 C     13   4   3     5.318765046291   130.88763692   208.20892357
 C     31  13   4     2.934617525220   162.04618269   192.17079314
 C     32  31  13     2.993471739681   106.95070688   287.65345916
 C     33  32  31     2.931269206776   106.48369087    17.54850817
 C     31  13   4     2.853799313636    63.10994745   138.04583169
 H     31  13   4     2.064044665079    65.12154064   268.78280484
 H     31  13   4     2.009695090815    90.36177961    16.92468499
 H     32  31  13     2.072160319362   116.68779265   168.92084928
 H     32  31  13     2.055115182020   108.41135316    48.44233466
 H     33  32  31     2.023154602085   106.91027701   252.12624644
 H     33  32  31     2.081274051312   102.84637388   140.02368247
 H     34  33  32     2.089066386428   115.74699060   230.83836846
 H     34  33  32     2.078441041412   103.26618690   108.88666687
 H     35  31  13     1.979888354975   111.16625118   307.73863460
 H     35  31  13     2.091202053618   111.11038810    62.55140172
 C      9   2   1     8.080010204164   141.11311055   138.19176239
 C     46   9   2     2.898497402538   119.39435436   284.32185432
 C     47  46   9     2.920834461839   105.30321239   355.73043748
 C     48  47  46     2.915939888711   107.01995889   346.82938773
 C     46   9   2     2.768368165305    26.71427621   211.24902449
 H     46   9   2     2.071298463350    84.40652195    35.62730718
 H     46   9   2     1.987089936831   114.69644155   142.29231004
 H     47  46   9     1.980609691498   112.84777763   225.31680444
 H     47  46   9     2.103800795941   105.83002833   115.58950748
 H     48  47  46     2.060148195535   108.95713346   227.30599219
 H     48  47  46     2.059714799465   111.44022225   105.60346228
 H     49  48  47     2.029499004912   107.77486870   239.13269419
 H     49  48  47     2.110579614204   111.98953842   122.00050371
 H     50  46   9     2.089750037395   107.47962397   212.05449918
 H     50  46   9     2.078784642181   115.13118894   331.49818014
 C     15   5   1     5.730639290411   123.80534705   303.20033311
 C     61  15   5     2.936138225882    92.68352164   229.34090922
 C     62  61  15     2.891836733292   105.00779308   286.16794682
 C     63  62  61     2.921078975209   109.89327397    10.95451056
 C     64  63  62     2.836226490673   108.74121216   346.95162213
 H     61  15   5     2.032312382114    49.05189382   335.11550269
 H     61  15   5     2.059368016939   151.59915359    13.88985306
 H     62  61  15     2.169402309533   111.72030208   170.58312353
 H     62  61  15     2.069659948165   105.60295982    51.04352291
 H     63  62  61     2.085901586105   112.99241076   248.28836417
 H     63  62  61     2.059888168835   109.19711170   139.39340322
 H     64  63  62     2.081617184453   105.43591665   235.63597906
 H     64  63  62     2.076808161431   111.79348967   110.76238147
 H     65  64  63     2.132796853952   115.35577150   251.80558346
 H     65  64  63     2.057112505565   121.77339005   122.19750529
 C      7   1   2     6.099162455566   153.49877724   179.25395520
 C     76   7   1     2.903113876336   120.65234794   343.93098390
 C     77  76   7     2.885903232846   102.81310287    88.11515564
 C     78  77  76     2.887511426469   111.34094328   346.26575835
 C     79  78  77     2.771848850303   106.31992852    20.02851073
 H     76   7   1     2.059281312183   123.31981693   198.70355570
 H     76   7   1     2.037489362224    28.42064089   254.28526394
 H     77  76   7     2.064304168213   109.06992742   336.13736047
 H     77  76   7     2.138064575464   116.54573628   203.04720594
 H     78  77  76     2.003555342511   110.31363460   216.92568530
 H     78  77  76     2.100318171866   107.05809289    98.69124192
 H     79  78  77     2.201997245360   105.01905277   260.95467894
 H     79  78  77     2.060928078789   115.69750481   143.27921550
 H     80  79  78     2.170636537493   112.22197916   221.70940416
 H     80  79  78     1.942101621035   108.26281959   103.27022798

---------------------
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             ...     83750
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    151785
          la=0 lb=0:  29163 shell pairs
          la=1 lb=0:  26445 shell pairs
          la=1 lb=1:   6053 shell pairs
          la=2 lb=0:   9709 shell pairs
          la=2 lb=1:   4365 shell pairs
          la=2 lb=2:    802 shell pairs
          la=3 lb=0:   4401 shell pairs
          la=3 lb=1:   1981 shell pairs
          la=3 lb=2:    676 shell pairs
          la=3 lb=3:    155 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=   2996.996918390440 Eh

SHARK setup successfully completed in   3.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 119.7 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            ....   2996.9969183904 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.839e-05
Time for diagonalization                   ...    0.337 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.244 sec
Total time needed                          ...    0.593 sec

Time for model grid setup =    0.877 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 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                  ...    46687
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    95056
Total number of batches                      ...     1527
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
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                  ...   204670
Total number of batches                      ...     3241
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2274
UseSFitting                                  ... on

Time for X-Grid setup             =    4.465 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4435443773   0.000000000000 0.03428503  0.00043334  0.2182698 0.7000
  1  -1170.0742129971  -0.630668619790 0.02791622  0.00034747  0.1626797 0.7000
                               ***Turning on DIIS***
  2  -1170.4470548035  -0.372841806398 0.02069566  0.00023275  0.1207430 0.7000
  3  -1174.8157899011  -4.368735097622 0.05253545  0.00051329  0.0890215 0.0000
  4  -1170.9975977529   3.818192148254 0.00483058  0.00009255  0.0075622 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  -1171.23807035  -0.2404725999  0.001002  0.001002  0.002098  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21167202   0.0263983309  0.000408  0.000493  0.003967  0.000038
  7  -1171.21180102  -0.0001290021  0.000139  0.000287  0.001131  0.000015
  8  -1171.21182094  -0.0000199144  0.000050  0.000046  0.000457  0.000004
  9  -1171.21182222  -0.0000012782  0.000014  0.000014  0.000048  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.573091122 Eh
New exchange energy                            =   -177.573107813 Eh
Exchange energy change after final integration =     -0.000016691 Eh
Total energy after final integration           =  -1171.211838894 Eh
Final COS-X integration done in                =    43.453 sec

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

Total Energy       :        -1171.21183889 Eh          -31870.29439 eV

Components:
Nuclear Repulsion  :         2996.99691839 Eh           81552.43219 eV
Electronic Energy  :        -4168.20875728 Eh         -113422.72659 eV
One Electron Energy:        -7546.77414933 Eh         -205358.16481 eV
Two Electron Energy:         3378.56539204 Eh           91935.43822 eV
Max COSX asymmetry :            0.00000598 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.90220934 Eh          -63726.39890 eV
Kinetic Energy     :         1170.69037044 Eh           31856.10451 eV
Virial Ratio       :            2.00044544


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

  Last Energy change         ...    1.3684e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.8858e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0149e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6430e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.2698e-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     -11.222331      -305.3752 
   1   2.0000     -11.218420      -305.2687 
   2   2.0000     -11.215203      -305.1812 
   3   2.0000     -11.214938      -305.1740 
   4   2.0000     -11.214893      -305.1727 
   5   2.0000     -11.213599      -305.1375 
   6   2.0000     -11.212567      -305.1094 
   7   2.0000     -11.211602      -305.0832 
   8   2.0000     -11.211532      -305.0813 
   9   2.0000     -11.210587      -305.0556 
  10   2.0000     -11.210548      -305.0545 
  11   2.0000     -11.210356      -305.0493 
  12   2.0000     -11.210093      -305.0421 
  13   2.0000     -11.209988      -305.0393 
  14   2.0000     -11.209931      -305.0377 
  15   2.0000     -11.209676      -305.0308 
  16   2.0000     -11.209588      -305.0284 
  17   2.0000     -11.208892      -305.0095 
  18   2.0000     -11.207541      -304.9727 
  19   2.0000     -11.206969      -304.9571 
  20   2.0000     -11.206146      -304.9347 
  21   2.0000     -11.206023      -304.9314 
  22   2.0000     -11.205546      -304.9184 
  23   2.0000     -11.205499      -304.9171 
  24   2.0000     -11.205361      -304.9134 
  25   2.0000     -11.205259      -304.9106 
  26   2.0000     -11.203154      -304.8533 
  27   2.0000     -11.201615      -304.8114 
  28   2.0000     -11.197555      -304.7010 
  29   2.0000     -11.195922      -304.6565 
  30   2.0000      -1.114699       -30.3325 
  31   2.0000      -1.114407       -30.3246 
  32   2.0000      -1.111121       -30.2351 
  33   2.0000      -1.106090       -30.0982 
  34   2.0000      -1.100888       -29.9567 
  35   2.0000      -1.093776       -29.7631 
  36   2.0000      -0.971744       -26.4425 
  37   2.0000      -0.969977       -26.3944 
  38   2.0000      -0.966062       -26.2879 
  39   2.0000      -0.964460       -26.2443 
  40   2.0000      -0.960809       -26.1449 
  41   2.0000      -0.959381       -26.1061 
  42   2.0000      -0.957406       -26.0523 
  43   2.0000      -0.957144       -26.0452 
  44   2.0000      -0.954919       -25.9847 
  45   2.0000      -0.953829       -25.9550 
  46   2.0000      -0.951638       -25.8954 
  47   2.0000      -0.950368       -25.8608 
  48   2.0000      -0.782919       -21.3043 
  49   2.0000      -0.778894       -21.1948 
  50   2.0000      -0.776718       -21.1356 
  51   2.0000      -0.772773       -21.0282 
  52   2.0000      -0.771528       -20.9944 
  53   2.0000      -0.771362       -20.9898 
  54   2.0000      -0.768788       -20.9198 
  55   2.0000      -0.766570       -20.8594 
  56   2.0000      -0.762186       -20.7401 
  57   2.0000      -0.761373       -20.7180 
  58   2.0000      -0.759583       -20.6693 
  59   2.0000      -0.755326       -20.5535 
  60   2.0000      -0.672751       -18.3065 
  61   2.0000      -0.663705       -18.0603 
  62   2.0000      -0.660596       -17.9757 
  63   2.0000      -0.658272       -17.9125 
  64   2.0000      -0.651297       -17.7227 
  65   2.0000      -0.644904       -17.5487 
  66   2.0000      -0.642596       -17.4859 
  67   2.0000      -0.640569       -17.4308 
  68   2.0000      -0.636836       -17.3292 
  69   2.0000      -0.632707       -17.2168 
  70   2.0000      -0.628280       -17.0964 
  71   2.0000      -0.626387       -17.0448 
  72   2.0000      -0.586653       -15.9636 
  73   2.0000      -0.582102       -15.8398 
  74   2.0000      -0.579749       -15.7758 
  75   2.0000      -0.579082       -15.7576 
  76   2.0000      -0.577980       -15.7276 
  77   2.0000      -0.576711       -15.6931 
  78   2.0000      -0.572821       -15.5873 
  79   2.0000      -0.568468       -15.4688 
  80   2.0000      -0.564262       -15.3544 
  81   2.0000      -0.563537       -15.3346 
  82   2.0000      -0.561218       -15.2715 
  83   2.0000      -0.547256       -14.8916 
  84   2.0000      -0.497275       -13.5316 
  85   2.0000      -0.485732       -13.2174 
  86   2.0000      -0.484127       -13.1738 
  87   2.0000      -0.483368       -13.1531 
  88   2.0000      -0.482738       -13.1360 
  89   2.0000      -0.480054       -13.0629 
  90   2.0000      -0.479044       -13.0355 
  91   2.0000      -0.477516       -12.9939 
  92   2.0000      -0.475150       -12.9295 
  93   2.0000      -0.474145       -12.9021 
  94   2.0000      -0.472688       -12.8625 
  95   2.0000      -0.471433       -12.8283 
  96   2.0000      -0.467670       -12.7259 
  97   2.0000      -0.466131       -12.6841 
  98   2.0000      -0.464583       -12.6419 
  99   2.0000      -0.463668       -12.6170 
 100   2.0000      -0.460894       -12.5416 
 101   2.0000      -0.459638       -12.5074 
 102   2.0000      -0.459493       -12.5034 
 103   2.0000      -0.457893       -12.4599 
 104   2.0000      -0.455324       -12.3900 
 105   2.0000      -0.453983       -12.3535 
 106   2.0000      -0.452826       -12.3220 
 107   2.0000      -0.452202       -12.3050 
 108   2.0000      -0.450311       -12.2536 
 109   2.0000      -0.447285       -12.1712 
 110   2.0000      -0.446875       -12.1601 
 111   2.0000      -0.446411       -12.1475 
 112   2.0000      -0.443374       -12.0648 
 113   2.0000      -0.439794       -11.9674 
 114   2.0000      -0.438811       -11.9407 
 115   2.0000      -0.438351       -11.9281 
 116   2.0000      -0.435816       -11.8591 
 117   2.0000      -0.433194       -11.7878 
 118   2.0000      -0.427617       -11.6361 
 119   2.0000      -0.419326       -11.4104 
 120   0.0000       0.110082         2.9955 
 121   0.0000       0.127614         3.4726 
 122   0.0000       0.130410         3.5486 
 123   0.0000       0.137619         3.7448 
 124   0.0000       0.142219         3.8700 
 125   0.0000       0.145653         3.9634 
 126   0.0000       0.150362         4.0916 
 127   0.0000       0.155294         4.2258 
 128   0.0000       0.156913         4.2698 
 129   0.0000       0.159012         4.3269 
 130   0.0000       0.162389         4.4188 
 131   0.0000       0.169010         4.5990 
 132   0.0000       0.171448         4.6653 
 133   0.0000       0.175790         4.7835 
 134   0.0000       0.177102         4.8192 
 135   0.0000       0.179770         4.8918 
 136   0.0000       0.181565         4.9406 
 137   0.0000       0.184894         5.0312 
 138   0.0000       0.186956         5.0873 
 139   0.0000       0.188079         5.1179 
 140   0.0000       0.189584         5.1589 
 141   0.0000       0.195229         5.3125 
 142   0.0000       0.197699         5.3797 
 143   0.0000       0.200044         5.4435 
 144   0.0000       0.201534         5.4840 
 145   0.0000       0.206102         5.6083 
 146   0.0000       0.206614         5.6223 
 147   0.0000       0.208590         5.6760 
 148   0.0000       0.212067         5.7706 
 149   0.0000       0.214179         5.8281 
 150   0.0000       0.216717         5.8972 
 151   0.0000       0.217734         5.9249 
 152   0.0000       0.219821         5.9816 
 153   0.0000       0.222307         6.0493 
 154   0.0000       0.227607         6.1935 
 155   0.0000       0.230124         6.2620 
 156   0.0000       0.234621         6.3844 
 157   0.0000       0.238881         6.5003 
 158   0.0000       0.243148         6.6164 
 159   0.0000       0.248099         6.7511 
 160   0.0000       0.249399         6.7865 
 161   0.0000       0.252493         6.8707 
 162   0.0000       0.258519         7.0346 
 163   0.0000       0.261451         7.1144 
 164   0.0000       0.263596         7.1728 
 165   0.0000       0.265330         7.2200 
 166   0.0000       0.267592         7.2815 
 167   0.0000       0.270454         7.3594 
 168   0.0000       0.274231         7.4622 
 169   0.0000       0.276634         7.5276 
 170   0.0000       0.278579         7.5805 
 171   0.0000       0.280252         7.6261 
 172   0.0000       0.281784         7.6677 
 173   0.0000       0.283468         7.7136 
 174   0.0000       0.286372         7.7926 
 175   0.0000       0.288658         7.8548 
 176   0.0000       0.289072         7.8661 
 177   0.0000       0.290819         7.9136 
 178   0.0000       0.294185         8.0052 
 179   0.0000       0.297546         8.0966 
 180   0.0000       0.299678         8.1546 
 181   0.0000       0.304819         8.2945 
 182   0.0000       0.306224         8.3328 
 183   0.0000       0.309818         8.4306 
 184   0.0000       0.311476         8.4757 
 185   0.0000       0.312343         8.4993 
 186   0.0000       0.315005         8.5717 
 187   0.0000       0.318932         8.6786 
 188   0.0000       0.319676         8.6988 
 189   0.0000       0.323343         8.7986 
 190   0.0000       0.327508         8.9119 
 191   0.0000       0.329801         8.9743 
 192   0.0000       0.331467         9.0197 
 193   0.0000       0.332881         9.0582 
 194   0.0000       0.335498         9.1294 
 195   0.0000       0.340672         9.2701 
 196   0.0000       0.343846         9.3565 
 197   0.0000       0.347838         9.4651 
 198   0.0000       0.348159         9.4739 
 199   0.0000       0.350041         9.5251 
 200   0.0000       0.357225         9.7206 
 201   0.0000       0.358130         9.7452 
 202   0.0000       0.359909         9.7936 
 203   0.0000       0.361230         9.8296 
 204   0.0000       0.365323         9.9409 
 205   0.0000       0.366065         9.9611 
 206   0.0000       0.370736        10.0882 
 207   0.0000       0.371046        10.0967 
 208   0.0000       0.374951        10.2029 
 209   0.0000       0.378796        10.3076 
 210   0.0000       0.383803        10.4438 
 211   0.0000       0.388208        10.5637 
 212   0.0000       0.388559        10.5732 
 213   0.0000       0.391321        10.6484 
 214   0.0000       0.398960        10.8562 
 215   0.0000       0.407050        11.0764 
 216   0.0000       0.409576        11.1451 
 217   0.0000       0.412046        11.2124 
 218   0.0000       0.415285        11.3005 
 219   0.0000       0.418414        11.3856 
 220   0.0000       0.419269        11.4089 
 221   0.0000       0.420714        11.4482 
 222   0.0000       0.422671        11.5015 
 223   0.0000       0.426574        11.6077 
 224   0.0000       0.429348        11.6832 
 225   0.0000       0.433020        11.7831 
 226   0.0000       0.436806        11.8861 
 227   0.0000       0.441822        12.0226 
 228   0.0000       0.445699        12.1281 
 229   0.0000       0.450622        12.2620 
 230   0.0000       0.454324        12.3628 
 231   0.0000       0.456331        12.4174 
 232   0.0000       0.458798        12.4845 
 233   0.0000       0.464565        12.6415 
 234   0.0000       0.468934        12.7603 
 235   0.0000       0.474993        12.9252 
 236   0.0000       0.477627        12.9969 
 237   0.0000       0.480505        13.0752 
 238   0.0000       0.483754        13.1636 
 239   0.0000       0.487632        13.2691 
 240   0.0000       0.494272        13.4498 
 241   0.0000       0.498570        13.5668 
 242   0.0000       0.506171        13.7736 
 243   0.0000       0.507107        13.7991 
 244   0.0000       0.509555        13.8657 
 245   0.0000       0.518084        14.0978 
 246   0.0000       0.519996        14.1498 
 247   0.0000       0.520428        14.1616 
 248   0.0000       0.521674        14.1955 
 249   0.0000       0.526298        14.3213 
 250   0.0000       0.531448        14.4614 
 251   0.0000       0.535491        14.5715 
 252   0.0000       0.536585        14.6012 
 253   0.0000       0.538746        14.6600 
 254   0.0000       0.544461        14.8155 
 255   0.0000       0.547608        14.9012 
 256   0.0000       0.549349        14.9485 
 257   0.0000       0.553025        15.0486 
 258   0.0000       0.555235        15.1087 
 259   0.0000       0.556675        15.1479 
 260   0.0000       0.560114        15.2415 
 261   0.0000       0.563113        15.3231 
 262   0.0000       0.565237        15.3809 
 263   0.0000       0.566113        15.4047 
 264   0.0000       0.567603        15.4453 
 265   0.0000       0.570153        15.5147 
 266   0.0000       0.570963        15.5367 
 267   0.0000       0.573296        15.6002 
 268   0.0000       0.574695        15.6383 
 269   0.0000       0.578654        15.7460 
 270   0.0000       0.582768        15.8579 
 271   0.0000       0.583516        15.8783 
 272   0.0000       0.586143        15.9498 
 273   0.0000       0.587498        15.9866 
 274   0.0000       0.589542        16.0423 
 275   0.0000       0.592084        16.1114 
 276   0.0000       0.593988        16.1632 
 277   0.0000       0.595618        16.2076 
 278   0.0000       0.597881        16.2692 
 279   0.0000       0.598653        16.2902 
 280   0.0000       0.601655        16.3719 
 281   0.0000       0.603219        16.4144 
 282   0.0000       0.605211        16.4686 
 283   0.0000       0.606734        16.5101 
 284   0.0000       0.607890        16.5415 
 285   0.0000       0.610550        16.6139 
 286   0.0000       0.612613        16.6700 
 287   0.0000       0.613406        16.6916 
 288   0.0000       0.614765        16.7286 
 289   0.0000       0.616621        16.7791 
 290   0.0000       0.618035        16.8176 
 291   0.0000       0.619652        16.8616 
 292   0.0000       0.621562        16.9136 
 293   0.0000       0.623178        16.9575 
 294   0.0000       0.624944        17.0056 
 295   0.0000       0.626691        17.0531 
 296   0.0000       0.629999        17.1432 
 297   0.0000       0.632489        17.2109 
 298   0.0000       0.635860        17.3026 
 299   0.0000       0.637242        17.3402 
 300   0.0000       0.640449        17.4275 
 301   0.0000       0.642284        17.4774 
 302   0.0000       0.644169        17.5287 
 303   0.0000       0.648810        17.6550 
 304   0.0000       0.650445        17.6995 
 305   0.0000       0.653722        17.7887 
 306   0.0000       0.654221        17.8023 
 307   0.0000       0.657207        17.8835 
 308   0.0000       0.659678        17.9507 
 309   0.0000       0.663371        18.0513 
 310   0.0000       0.665462        18.1081 
 311   0.0000       0.667443        18.1620 
 312   0.0000       0.671906        18.2835 
 313   0.0000       0.672765        18.3069 
 314   0.0000       0.675881        18.3917 
 315   0.0000       0.680458        18.5162 
 316   0.0000       0.682028        18.5589 
 317   0.0000       0.683866        18.6089 
 318   0.0000       0.687978        18.7208 
 319   0.0000       0.688323        18.7302 
 320   0.0000       0.690714        18.7953 
 321   0.0000       0.692881        18.8543 
 322   0.0000       0.695573        18.9275 
 323   0.0000       0.698579        19.0093 
 324   0.0000       0.702485        19.1156 
 325   0.0000       0.704472        19.1697 
 326   0.0000       0.707015        19.2388 
 327   0.0000       0.708469        19.2784 
 328   0.0000       0.710047        19.3214 
 329   0.0000       0.712749        19.3949 
 330   0.0000       0.716292        19.4913 
 331   0.0000       0.717831        19.5332 
 332   0.0000       0.720348        19.6017 
 333   0.0000       0.722178        19.6515 
 334   0.0000       0.724366        19.7110 
 335   0.0000       0.726256        19.7624 
 336   0.0000       0.728952        19.8358 
 337   0.0000       0.731478        19.9045 
 338   0.0000       0.732345        19.9281 
 339   0.0000       0.736414        20.0388 
 340   0.0000       0.740358        20.1462 
 341   0.0000       0.742281        20.1985 
 342   0.0000       0.750772        20.4295 
 343   0.0000       0.751905        20.4604 
 344   0.0000       0.756808        20.5938 
 345   0.0000       0.760871        20.7043 
 346   0.0000       0.763028        20.7630 
 347   0.0000       0.768144        20.9023 
 348   0.0000       0.771943        21.0056 
 349   0.0000       0.775197        21.0942 
 350   0.0000       0.781615        21.2688 
 351   0.0000       0.783114        21.3096 
 352   0.0000       0.793877        21.6025 
 353   0.0000       0.796279        21.6679 
 354   0.0000       0.797322        21.6962 
 355   0.0000       0.803910        21.8755 
 356   0.0000       0.814378        22.1604 
 357   0.0000       0.816220        22.2105 
 358   0.0000       0.817252        22.2385 
 359   0.0000       0.822631        22.3849 
 360   0.0000       0.829566        22.5736 
 361   0.0000       0.831952        22.6386 
 362   0.0000       0.841052        22.8862 
 363   0.0000       0.846594        23.0370 
 364   0.0000       0.848972        23.1017 
 365   0.0000       0.855486        23.2790 
 366   0.0000       0.856187        23.2980 
 367   0.0000       0.860188        23.4069 
 368   0.0000       0.865019        23.5384 
 369   0.0000       0.867643        23.6098 
 370   0.0000       0.869107        23.6496 
 371   0.0000       0.877117        23.8676 
 372   0.0000       0.881331        23.9822 
 373   0.0000       0.883716        24.0471 
 374   0.0000       0.886574        24.1249 
 375   0.0000       0.891594        24.2615 
 376   0.0000       0.897097        24.4112 
 377   0.0000       0.900107        24.4931 
 378   0.0000       0.905787        24.6477 
 379   0.0000       0.909973        24.7616 
 380   0.0000       0.913694        24.8629 
 381   0.0000       0.914294        24.8792 
 382   0.0000       0.932652        25.3788 
 383   0.0000       0.936159        25.4742 
 384   0.0000       0.947530        25.7836 
 385   0.0000       0.954432        25.9714 
 386   0.0000       0.959663        26.1138 
 387   0.0000       0.963515        26.2186 
 388   0.0000       0.968789        26.3621 
 389   0.0000       0.972116        26.4526 
 390   0.0000       0.980361        26.6770 
 391   0.0000       0.985548        26.8181 
 392   0.0000       0.994188        27.0532 
 393   0.0000       1.002778        27.2870 
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 847   0.0000       3.128886        85.1413 
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 849   0.0000       3.135144        85.3116 
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 851   0.0000       3.143326        85.5342 
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 853   0.0000       3.151354        85.7527 
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 855   0.0000       3.161567        86.0306 
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 873   0.0000       3.245910        88.3257 
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 877   0.0000       3.261223        88.7424 
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 880   0.0000       3.289547        89.5131 
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 882   0.0000       3.296684        89.7073 
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 939   0.0000       3.503047        95.3227 
 940   0.0000       3.507380        95.4407 
 941   0.0000       3.520584        95.8000 
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 943   0.0000       3.532345        96.1200 
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 947   0.0000       3.545590        96.4804 
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 964   0.0000       3.617002        98.4236 
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 967   0.0000       3.625707        98.6605 
 968   0.0000       3.627528        98.7101 
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 975   0.0000       3.647854        99.2631 
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 977   0.0000       3.653525        99.4175 
 978   0.0000       3.656552        99.4999 
 979   0.0000       3.661170        99.6255 
 980   0.0000       3.663824        99.6977 
 981   0.0000       3.666648        99.7746 
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 985   0.0000       3.674972       100.0011 
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 989   0.0000       3.690206       100.4156 
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 998   0.0000       3.731638       101.5430 
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 1003   0.0000       3.753992       102.1513 
 1004   0.0000       3.756322       102.2147 
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 1006   0.0000       3.767555       102.5204 
 1007   0.0000       3.770036       102.5879 
 1008   0.0000       3.775489       102.7363 
 1009   0.0000       3.781985       102.9130 
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 1022   0.0000       3.835796       104.3773 
 1023   0.0000       3.838581       104.4531 
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 1026   0.0000       3.854262       104.8798 
 1027   0.0000       3.855287       104.9077 
 1028   0.0000       3.860518       105.0500 
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 1045   0.0000       3.956878       107.6721 
 1046   0.0000       3.959819       107.7522 
 1047   0.0000       3.971786       108.0778 
 1048   0.0000       3.972981       108.1103 
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 1050   0.0000       3.994175       108.6870 
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 1052   0.0000       4.002448       108.9121 
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 1054   0.0000       4.011998       109.1720 
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 1056   0.0000       4.018805       109.3572 
 1057   0.0000       4.021005       109.4171 
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 1059   0.0000       4.026166       109.5576 
 1060   0.0000       4.035883       109.8220 
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 1063   0.0000       4.054299       110.3231 
 1064   0.0000       4.058173       110.4285 
 1065   0.0000       4.061673       110.5237 
 1066   0.0000       4.078088       110.9704 
 1067   0.0000       4.084889       111.1555 
 1068   0.0000       4.090605       111.3110 
 1069   0.0000       4.098885       111.5363 
 1070   0.0000       4.101717       111.6134 
 1071   0.0000       4.116553       112.0171 
 1072   0.0000       4.127381       112.3118 
 1073   0.0000       4.146461       112.8309 
 1074   0.0000       4.148919       112.8978 
 1075   0.0000       4.152871       113.0054 
 1076   0.0000       4.153626       113.0259 
 1077   0.0000       4.159187       113.1772 
 1078   0.0000       4.162914       113.2787 
 1079   0.0000       4.168510       113.4309 
 1080   0.0000       4.174600       113.5966 
 1081   0.0000       4.178168       113.6937 
 1082   0.0000       4.186091       113.9093 
 1083   0.0000       4.192548       114.0850 
 1084   0.0000       4.201410       114.3262 
 1085   0.0000       4.206394       114.4618 
 1086   0.0000       4.208172       114.5102 
 1087   0.0000       4.211224       114.5932 
 1088   0.0000       4.213875       114.6654 
 1089   0.0000       4.214869       114.6924 
 1090   0.0000       4.216626       114.7402 
 1091   0.0000       4.218911       114.8024 
 1092   0.0000       4.226823       115.0177 
 1093   0.0000       4.228614       115.0664 
 1094   0.0000       4.238080       115.3240 
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 1096   0.0000       4.245305       115.5206 
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 1098   0.0000       4.254071       115.7591 
 1099   0.0000       4.256933       115.8370 
 1100   0.0000       4.260452       115.9328 
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 1105   0.0000       4.289587       116.7256 
 1106   0.0000       4.292387       116.8018 
 1107   0.0000       4.294187       116.8508 
 1108   0.0000       4.300580       117.0247 
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 1118   0.0000       4.336883       118.0126 
 1119   0.0000       4.348037       118.3161 
 1120   0.0000       4.352436       118.4358 
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 1122   0.0000       4.356301       118.5410 
 1123   0.0000       4.369804       118.9084 
 1124   0.0000       4.372547       118.9831 
 1125   0.0000       4.375761       119.0705 
 1126   0.0000       4.387691       119.3951 
 1127   0.0000       4.394544       119.5816 
 1128   0.0000       4.395883       119.6181 
 1129   0.0000       4.404216       119.8448 
 1130   0.0000       4.405773       119.8872 
 1131   0.0000       4.407181       119.9255 
 1132   0.0000       4.410567       120.0176 
 1133   0.0000       4.413465       120.0965 
 1134   0.0000       4.421886       120.3256 
 1135   0.0000       4.440512       120.8325 
 1136   0.0000       4.448896       121.0606 
 1137   0.0000       4.466102       121.5288 
 1138   0.0000       4.476615       121.8149 
 1139   0.0000       4.476943       121.8238 
 1140   0.0000       4.486898       122.0947 
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 1144   0.0000       4.512903       122.8023 
 1145   0.0000       4.520526       123.0098 
 1146   0.0000       4.522311       123.0583 
 1147   0.0000       4.527258       123.1930 
 1148   0.0000       4.536396       123.4416 
 1149   0.0000       4.539102       123.5152 
 1150   0.0000       4.539404       123.5235 
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 1152   0.0000       4.551714       123.8584 
 1153   0.0000       4.554272       123.9281 
 1154   0.0000       4.555090       123.9503 
 1155   0.0000       4.577532       124.5610 
 1156   0.0000       4.578208       124.5794 
 1157   0.0000       4.582205       124.6881 
 1158   0.0000       4.583791       124.7313 
 1159   0.0000       4.595402       125.0473 
 1160   0.0000       4.600119       125.1756 
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 1163   0.0000       4.609324       125.4261 
 1164   0.0000       4.616555       125.6229 
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 1167   0.0000       4.631499       126.0295 
 1168   0.0000       4.641558       126.3032 
 1169   0.0000       4.648105       126.4814 
 1170   0.0000       4.668070       127.0246 
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 1175   0.0000       4.701181       127.9256 
 1176   0.0000       4.707265       128.0912 
 1177   0.0000       4.723210       128.5251 
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 1179   0.0000       4.730498       128.7234 
 1180   0.0000       4.735819       128.8682 
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 1183   0.0000       4.767285       129.7244 
 1184   0.0000       4.776738       129.9817 
 1185   0.0000       4.779091       130.0457 
 1186   0.0000       4.780868       130.0940 
 1187   0.0000       4.782923       130.1499 
 1188   0.0000       4.789759       130.3360 
 1189   0.0000       4.797307       130.5413 
 1190   0.0000       4.811806       130.9359 
 1191   0.0000       4.812981       130.9679 
 1192   0.0000       4.833173       131.5173 
 1193   0.0000       4.844809       131.8339 
 1194   0.0000       4.846747       131.8867 
 1195   0.0000       4.847506       131.9074 
 1196   0.0000       4.847751       131.9140 
 1197   0.0000       4.850689       131.9940 
 1198   0.0000       4.869014       132.4926 
 1199   0.0000       4.875688       132.6742 
 1200   0.0000       4.881865       132.8423 
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 1202   0.0000       4.893784       133.1666 
 1203   0.0000       4.898523       133.2956 
 1204   0.0000       4.910074       133.6099 
 1205   0.0000       4.914394       133.7275 
 1206   0.0000       4.975381       135.3870 
 1207   0.0000       4.999909       136.0544 
 1208   0.0000       5.024130       136.7135 
 1209   0.0000       5.040989       137.1723 
 1210   0.0000       5.050210       137.4232 
 1211   0.0000       5.055022       137.5542 
 1212   0.0000       5.060529       137.7040 
 1213   0.0000       5.064029       137.7992 
 1214   0.0000       5.074420       138.0820 
 1215   0.0000       5.080740       138.2540 
 1216   0.0000       5.103565       138.8751 
 1217   0.0000       5.115899       139.2107 
 1218   0.0000       5.138140       139.8159 
 1219   0.0000       5.142780       139.9422 
 1220   0.0000       5.156317       140.3105 
 1221   0.0000       5.172286       140.7451 
 1222   0.0000       5.187502       141.1591 
 1223   0.0000       5.195496       141.3766 
 1224   0.0000       5.205867       141.6588 
 1225   0.0000       5.215658       141.9253 
 1226   0.0000       5.222424       142.1094 
 1227   0.0000       5.224508       142.1661 
 1228   0.0000       5.237760       142.5267 
 1229   0.0000       5.238214       142.5390 
 1230   0.0000       5.243693       142.6881 
 1231   0.0000       5.252610       142.9308 
 1232   0.0000       5.256943       143.0487 
 1233   0.0000       5.261277       143.1666 
 1234   0.0000       5.264021       143.2413 
 1235   0.0000       5.265812       143.2900 
 1236   0.0000       5.272271       143.4658 
 1237   0.0000       5.285665       143.8303 
 1238   0.0000       5.289210       143.9267 
 1239   0.0000       5.298329       144.1749 
 1240   0.0000       5.307939       144.4364 
 1241   0.0000       5.321518       144.8059 
 1242   0.0000       5.332484       145.1043 
 1243   0.0000       5.337474       145.2401 
 1244   0.0000       5.347765       145.5201 
 1245   0.0000       5.360736       145.8730 
 1246   0.0000       5.364537       145.9765 
 1247   0.0000       5.369111       146.1009 
 1248   0.0000       5.404313       147.0588 
 1249   0.0000       5.404464       147.0629 
 1250   0.0000       5.413948       147.3210 
 1251   0.0000       5.419393       147.4692 
 1252   0.0000       5.420398       147.4965 
 1253   0.0000       5.421614       147.5296 
 1254   0.0000       5.428590       147.7194 
 1255   0.0000       5.441809       148.0792 
 1256   0.0000       5.453002       148.3837 
 1257   0.0000       5.456680       148.4838 
 1258   0.0000       5.474369       148.9652 
 1259   0.0000       5.483080       149.2022 
 1260   0.0000      23.311016       634.3250 
 1261   0.0000      23.326312       634.7412 
 1262   0.0000      23.345489       635.2631 
 1263   0.0000      23.379365       636.1849 
 1264   0.0000      23.386471       636.3782 
 1265   0.0000      23.431625       637.6069 
 1266   0.0000      23.514578       639.8642 
 1267   0.0000      23.565307       641.2446 
 1268   0.0000      23.580443       641.6565 
 1269   0.0000      23.587170       641.8395 
 1270   0.0000      23.607828       642.4017 
 1271   0.0000      23.621600       642.7764 
 1272   0.0000      23.625107       642.8718 
 1273   0.0000      23.627382       642.9338 
 1274   0.0000      23.641860       643.3277 
 1275   0.0000      23.649276       643.5295 
 1276   0.0000      23.657406       643.7507 
 1277   0.0000      23.675780       644.2507 
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 1279   0.0000      23.689373       644.6206 
 1280   0.0000      23.691238       644.6714 
 1281   0.0000      23.705103       645.0487 
 1282   0.0000      23.728536       645.6863 
 1283   0.0000      23.734606       645.8515 
 1284   0.0000      23.739645       645.9886 
 1285   0.0000      23.746384       646.1720 
 1286   0.0000      23.756148       646.4377 
 1287   0.0000      23.775597       646.9669 
 1288   0.0000      23.782477       647.1541 
 1289   0.0000      23.809399       647.8867 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.205859
   1 C :   -0.090409
   2 C :   -0.143080
   3 C :   -0.140303
   4 C :   -0.148433
   5 H :    0.063695
   6 H :    0.080566
   7 H :    0.100242
   8 H :    0.060607
   9 H :    0.035039
  10 H :    0.090073
  11 H :    0.086669
  12 H :    0.081679
  13 H :    0.072583
  14 H :    0.043935
  15 C :   -0.159182
  16 C :   -0.147497
  17 C :   -0.171702
  18 C :   -0.167826
  19 C :   -0.157332
  20 H :    0.080051
  21 H :    0.082146
  22 H :    0.074452
  23 H :    0.083751
  24 H :    0.088241
  25 H :    0.086004
  26 H :    0.082166
  27 H :    0.078063
  28 H :    0.082016
  29 H :    0.070363
  30 C :   -0.166427
  31 C :   -0.166764
  32 C :   -0.195529
  33 C :   -0.136972
  34 C :   -0.238894
  35 H :    0.090215
  36 H :    0.083111
  37 H :    0.086064
  38 H :    0.086297
  39 H :    0.089833
  40 H :    0.089819
  41 H :    0.108702
  42 H :    0.089860
  43 H :    0.094866
  44 H :    0.099448
  45 C :   -0.123865
  46 C :   -0.192204
  47 C :   -0.132124
  48 C :   -0.196336
  49 C :   -0.150110
  50 H :    0.074433
  51 H :    0.072242
  52 H :    0.092292
  53 H :    0.075621
  54 H :    0.081705
  55 H :    0.086623
  56 H :    0.082222
  57 H :    0.084420
  58 H :    0.069628
  59 H :    0.076651
  60 C :   -0.188217
  61 C :   -0.178434
  62 C :   -0.202211
  63 C :   -0.061793
  64 C :   -0.140239
  65 H :    0.056119
  66 H :    0.088181
  67 H :    0.085255
  68 H :    0.089735
  69 H :    0.091337
  70 H :    0.069282
  71 H :    0.080172
  72 H :    0.047835
  73 H :    0.093828
  74 H :    0.060664
  75 C :   -0.178598
  76 C :   -0.128398
  77 C :   -0.163343
  78 C :   -0.138698
  79 C :   -0.180218
  80 H :    0.086978
  81 H :    0.079246
  82 H :    0.062768
  83 H :    0.099020
  84 H :    0.087727
  85 H :    0.068518
  86 H :    0.055590
  87 H :    0.089978
  88 H :    0.081632
  89 H :    0.080744
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.252621
   1 C :   -0.219755
   2 C :   -0.227306
   3 C :   -0.222159
   4 C :   -0.243510
   5 H :    0.122520
   6 H :    0.119538
   7 H :    0.113784
   8 H :    0.121886
   9 H :    0.119492
  10 H :    0.105598
  11 H :    0.118279
  12 H :    0.126397
  13 H :    0.117876
  14 H :    0.118486
  15 C :   -0.236374
  16 C :   -0.247071
  17 C :   -0.240316
  18 C :   -0.239686
  19 C :   -0.249836
  20 H :    0.120694
  21 H :    0.113428
  22 H :    0.121320
  23 H :    0.120343
  24 H :    0.125536
  25 H :    0.129138
  26 H :    0.119080
  27 H :    0.122894
  28 H :    0.121694
  29 H :    0.116193
  30 C :   -0.253732
  31 C :   -0.232247
  32 C :   -0.236723
  33 C :   -0.232464
  34 C :   -0.257494
  35 H :    0.124268
  36 H :    0.116179
  37 H :    0.115096
  38 H :    0.115537
  39 H :    0.112394
  40 H :    0.121394
  41 H :    0.121184
  42 H :    0.126919
  43 H :    0.111008
  44 H :    0.124387
  45 C :   -0.259912
  46 C :   -0.230586
  47 C :   -0.231873
  48 C :   -0.234623
  49 C :   -0.255955
  50 H :    0.124946
  51 H :    0.121227
  52 H :    0.110014
  53 H :    0.126218
  54 H :    0.121379
  55 H :    0.122522
  56 H :    0.116637
  57 H :    0.122261
  58 H :    0.126737
  59 H :    0.120298
  60 C :   -0.234579
  61 C :   -0.248447
  62 C :   -0.248619
  63 C :   -0.246579
  64 C :   -0.241687
  65 H :    0.114347
  66 H :    0.113011
  67 H :    0.128481
  68 H :    0.119276
  69 H :    0.123300
  70 H :    0.122164
  71 H :    0.134620
  72 H :    0.134184
  73 H :    0.125163
  74 H :    0.120213
  75 C :   -0.227004
  76 C :   -0.242246
  77 C :   -0.248056
  78 C :   -0.262970
  79 C :   -0.243445
  80 H :    0.118892
  81 H :    0.115050
  82 H :    0.123763
  83 H :    0.130522
  84 H :    0.114433
  85 H :    0.127506
  86 H :    0.126220
  87 H :    0.122767
  88 H :    0.128367
  89 H :    0.110814

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.775531  s :     2.775531
      pz      :     1.014027  p :     3.037508
      px      :     1.027293
      py      :     0.996188
      dz2     :     0.096252  d :     0.399894
      dxz     :     0.073114
      dyz     :     0.089445
      dx2y2   :     0.073394
      dxy     :     0.067689
      f0      :     0.008208  f :     0.039687
      f+1     :     0.004095
      f-1     :     0.006288
      f+2     :     0.007842
      f-2     :     0.005792
      f+3     :     0.004175
      f-3     :     0.003287
  1 C s       :     2.773915  s :     2.773915
      pz      :     1.014413  p :     3.036397
      px      :     1.025826
      py      :     0.996158
      dz2     :     0.080074  d :     0.371106
      dxz     :     0.044169
      dyz     :     0.097306
      dx2y2   :     0.080756
      dxy     :     0.068800
      f0      :     0.004602  f :     0.038338
      f+1     :     0.005174
      f-1     :     0.006890
      f+2     :     0.003682
      f-2     :     0.007673
      f+3     :     0.004043
      f-3     :     0.006274
  2 C s       :     2.777281  s :     2.777281
      pz      :     1.003192  p :     3.033347
      px      :     1.026964
      py      :     1.003191
      dz2     :     0.080569  d :     0.379564
      dxz     :     0.087816
      dyz     :     0.072746
      dx2y2   :     0.055539
      dxy     :     0.082893
      f0      :     0.005470  f :     0.037115
      f+1     :     0.004101
      f-1     :     0.008081
      f+2     :     0.007037
      f-2     :     0.003597
      f+3     :     0.004727
      f-3     :     0.004103
  3 C s       :     2.792798  s :     2.792798
      pz      :     1.004951  p :     3.029594
      px      :     1.023808
      py      :     1.000835
      dz2     :     0.080827  d :     0.362918
      dxz     :     0.053803
      dyz     :     0.095207
      dx2y2   :     0.089883
      dxy     :     0.043197
      f0      :     0.006283  f :     0.036849
      f+1     :     0.006383
      f-1     :     0.005691
      f+2     :     0.003237
      f-2     :     0.006307
      f+3     :     0.005886
      f-3     :     0.003062
  4 C s       :     2.783857  s :     2.783857
      pz      :     1.003690  p :     3.034927
      px      :     1.025053
      py      :     1.006184
      dz2     :     0.082928  d :     0.386752
      dxz     :     0.080663
      dyz     :     0.077917
      dx2y2   :     0.066765
      dxy     :     0.078479
      f0      :     0.005202  f :     0.037974
      f+1     :     0.005225
      f-1     :     0.006753
      f+2     :     0.006137
      f-2     :     0.003918
      f+3     :     0.003092
      f-3     :     0.007648
  5 H s       :     0.818926  s :     0.818926
      pz      :     0.015320  p :     0.058554
      px      :     0.028893
      py      :     0.014340
  6 H s       :     0.820576  s :     0.820576
      pz      :     0.011601  p :     0.059886
      px      :     0.017155
      py      :     0.031130
  7 H s       :     0.821127  s :     0.821127
      pz      :     0.029052  p :     0.065089
      px      :     0.017303
      py      :     0.018734
  8 H s       :     0.814852  s :     0.814852
      pz      :     0.013121  p :     0.063263
      px      :     0.034064
      py      :     0.016077
  9 H s       :     0.821473  s :     0.821473
      pz      :     0.020743  p :     0.059035
      px      :     0.024890
      py      :     0.013403
 10 H s       :     0.825248  s :     0.825248
      pz      :     0.016346  p :     0.069154
      px      :     0.023534
      py      :     0.029275
 11 H s       :     0.820722  s :     0.820722
      pz      :     0.012762  p :     0.060999
      px      :     0.034828
      py      :     0.013410
 12 H s       :     0.815488  s :     0.815488
      pz      :     0.020020  p :     0.058115
      px      :     0.014439
      py      :     0.023656
 13 H s       :     0.821747  s :     0.821747
      pz      :     0.014224  p :     0.060377
      px      :     0.028658
      py      :     0.017496
 14 H s       :     0.824042  s :     0.824042
      pz      :     0.027885  p :     0.057473
      px      :     0.017772
      py      :     0.011816
 15 C s       :     2.766315  s :     2.766315
      pz      :     1.016708  p :     3.031086
      px      :     1.016458
      py      :     0.997920
      dz2     :     0.047584  d :     0.396996
      dxz     :     0.083133
      dyz     :     0.093100
      dx2y2   :     0.093295
      dxy     :     0.079884
      f0      :     0.003187  f :     0.041976
      f+1     :     0.006300
      f-1     :     0.005889
      f+2     :     0.005636
      f-2     :     0.004074
      f+3     :     0.007524
      f-3     :     0.009366
 16 C s       :     2.773614  s :     2.773614
      pz      :     1.016564  p :     3.025919
      px      :     1.004083
      py      :     1.005272
      dz2     :     0.042087  d :     0.407255
      dxz     :     0.099866
      dyz     :     0.071064
      dx2y2   :     0.096328
      dxy     :     0.097911
      f0      :     0.003409  f :     0.040282
      f+1     :     0.004644
      f-1     :     0.004697
      f+2     :     0.004878
      f-2     :     0.005377
      f+3     :     0.010613
      f-3     :     0.006664
 17 C s       :     2.793686  s :     2.793686
      pz      :     1.001862  p :     3.017899
      px      :     1.010398
      py      :     1.005639
      dz2     :     0.084703  d :     0.389376
      dxz     :     0.093344
      dyz     :     0.037139
      dx2y2   :     0.103723
      dxy     :     0.070468
      f0      :     0.004073  f :     0.039355
      f+1     :     0.005610
      f-1     :     0.003249
      f+2     :     0.007077
      f-2     :     0.006354
      f+3     :     0.006419
      f-3     :     0.006572
 18 C s       :     2.780457  s :     2.780457
      pz      :     1.012412  p :     3.024544
      px      :     1.004384
      py      :     1.007748
      dz2     :     0.078624  d :     0.393914
      dxz     :     0.051532
      dyz     :     0.089557
      dx2y2   :     0.100767
      dxy     :     0.073434
      f0      :     0.004950  f :     0.040771
      f+1     :     0.003345
      f-1     :     0.006536
      f+2     :     0.005548
      f-2     :     0.005208
      f+3     :     0.006515
      f-3     :     0.008668
 19 C s       :     2.763248  s :     2.763248
      pz      :     1.009778  p :     3.026615
      px      :     1.008731
      py      :     1.008106
      dz2     :     0.073791  d :     0.416148
      dxz     :     0.063248
      dyz     :     0.076261
      dx2y2   :     0.089035
      dxy     :     0.113813
      f0      :     0.004882  f :     0.043825
      f+1     :     0.004908
      f-1     :     0.002916
      f+2     :     0.005774
      f-2     :     0.008710
      f+3     :     0.006664
      f-3     :     0.009972
 20 H s       :     0.820070  s :     0.820070
      pz      :     0.027730  p :     0.059236
      px      :     0.012583
      py      :     0.018922
 21 H s       :     0.823244  s :     0.823244
      pz      :     0.024017  p :     0.063328
      px      :     0.024034
      py      :     0.015278
 22 H s       :     0.817996  s :     0.817996
      pz      :     0.024850  p :     0.060684
      px      :     0.017691
      py      :     0.018143
 23 H s       :     0.822631  s :     0.822631
      pz      :     0.026744  p :     0.057025
      px      :     0.018341
      py      :     0.011940
 24 H s       :     0.817492  s :     0.817492
      pz      :     0.014444  p :     0.056972
      px      :     0.011579
      py      :     0.030949
 25 H s       :     0.822108  s :     0.822108
      pz      :     0.026916  p :     0.048754
      px      :     0.012468
      py      :     0.009370
 26 H s       :     0.821971  s :     0.821971
      pz      :     0.030780  p :     0.058949
      px      :     0.012291
      py      :     0.015878
 27 H s       :     0.817709  s :     0.817709
      pz      :     0.015336  p :     0.059398
      px      :     0.028813
      py      :     0.015249
 28 H s       :     0.822153  s :     0.822153
      pz      :     0.030301  p :     0.056153
      px      :     0.011857
      py      :     0.013995
 29 H s       :     0.818462  s :     0.818462
      pz      :     0.020614  p :     0.065345
      px      :     0.021461
      py      :     0.023270
 30 C s       :     2.763447  s :     2.763447
      pz      :     1.010609  p :     3.043284
      px      :     1.008663
      py      :     1.024012
      dz2     :     0.105087  d :     0.405071
      dxz     :     0.092756
      dyz     :     0.064220
      dx2y2   :     0.101868
      dxy     :     0.041140
      f0      :     0.006467  f :     0.041930
      f+1     :     0.008005
      f-1     :     0.007643
      f+2     :     0.004984
      f-2     :     0.007138
      f+3     :     0.002277
      f-3     :     0.005415
 31 C s       :     2.785666  s :     2.785666
      pz      :     0.999526  p :     3.024235
      px      :     0.997218
      py      :     1.027492
      dz2     :     0.088313  d :     0.384607
      dxz     :     0.076846
      dyz     :     0.080035
      dx2y2   :     0.055585
      dxy     :     0.083828
      f0      :     0.007032  f :     0.037739
      f+1     :     0.007391
      f-1     :     0.004823
      f+2     :     0.006324
      f-2     :     0.002817
      f+3     :     0.005870
      f-3     :     0.003480
 32 C s       :     2.783975  s :     2.783975
      pz      :     1.004057  p :     3.034613
      px      :     1.002079
      py      :     1.028477
      dz2     :     0.070787  d :     0.380263
      dxz     :     0.085699
      dyz     :     0.100804
      dx2y2   :     0.065451
      dxy     :     0.057522
      f0      :     0.008837  f :     0.037872
      f+1     :     0.006217
      f-1     :     0.003730
      f+2     :     0.005237
      f-2     :     0.004519
      f+3     :     0.004293
      f-3     :     0.005038
 33 C s       :     2.787599  s :     2.787599
      pz      :     1.004532  p :     3.034364
      px      :     1.002765
      py      :     1.027067
      dz2     :     0.102573  d :     0.372698
      dxz     :     0.091517
      dyz     :     0.054443
      dx2y2   :     0.064486
      dxy     :     0.059679
      f0      :     0.005380  f :     0.037803
      f+1     :     0.008111
      f-1     :     0.007314
      f+2     :     0.005483
      f-2     :     0.004997
      f+3     :     0.001639
      f-3     :     0.004880
 34 C s       :     2.767921  s :     2.767921
      pz      :     1.003610  p :     3.044133
      px      :     1.013675
      py      :     1.026847
      dz2     :     0.060186  d :     0.404771
      dxz     :     0.099649
      dyz     :     0.099355
      dx2y2   :     0.073810
      dxy     :     0.071771
      f0      :     0.005615  f :     0.040669
      f+1     :     0.009817
      f-1     :     0.003383
      f+2     :     0.005441
      f-2     :     0.005528
      f+3     :     0.007540
      f-3     :     0.003345
 35 H s       :     0.817767  s :     0.817767
      pz      :     0.014519  p :     0.057965
      px      :     0.028436
      py      :     0.015009
 36 H s       :     0.819560  s :     0.819560
      pz      :     0.014473  p :     0.064261
      px      :     0.013782
      py      :     0.036006
 37 H s       :     0.826117  s :     0.826117
      pz      :     0.024059  p :     0.058787
      px      :     0.013285
      py      :     0.021443
 38 H s       :     0.824697  s :     0.824697
      pz      :     0.013161  p :     0.059766
      px      :     0.019775
      py      :     0.026830
 39 H s       :     0.824465  s :     0.824465
      pz      :     0.020195  p :     0.063141
      px      :     0.017571
      py      :     0.025375
 40 H s       :     0.820685  s :     0.820685
      pz      :     0.017347  p :     0.057922
      px      :     0.013135
      py      :     0.027439
 41 H s       :     0.821126  s :     0.821126
      pz      :     0.012107  p :     0.057690
      px      :     0.027236
      py      :     0.018347
 42 H s       :     0.815237  s :     0.815237
      pz      :     0.012816  p :     0.057844
      px      :     0.012006
      py      :     0.033023
 43 H s       :     0.822139  s :     0.822139
      pz      :     0.024924  p :     0.066854
      px      :     0.016918
      py      :     0.025012
 44 H s       :     0.819570  s :     0.819570
      pz      :     0.017602  p :     0.056043
      px      :     0.013699
      py      :     0.024741
 45 C s       :     2.751198  s :     2.751198
      pz      :     1.020686  p :     3.023185
      px      :     1.009287
      py      :     0.993213
      dz2     :     0.101003  d :     0.438783
      dxz     :     0.101462
      dyz     :     0.088384
      dx2y2   :     0.055218
      dxy     :     0.092716
      f0      :     0.009518  f :     0.046746
      f+1     :     0.005272
      f-1     :     0.010395
      f+2     :     0.007516
      f-2     :     0.004465
      f+3     :     0.004822
      f-3     :     0.004758
 46 C s       :     2.768791  s :     2.768791
      pz      :     0.997829  p :     3.027577
      px      :     1.026506
      py      :     1.003242
      dz2     :     0.110117  d :     0.393746
      dxz     :     0.029955
      dyz     :     0.072605
      dx2y2   :     0.106980
      dxy     :     0.074088
      f0      :     0.004336  f :     0.040472
      f+1     :     0.005165
      f-1     :     0.006110
      f+2     :     0.004475
      f-2     :     0.007903
      f+3     :     0.006654
      f-3     :     0.005831
 47 C s       :     2.775574  s :     2.775574
      pz      :     1.011552  p :     3.025867
      px      :     1.015091
      py      :     0.999223
      dz2     :     0.077063  d :     0.390024
      dxz     :     0.078428
      dyz     :     0.091270
      dx2y2   :     0.043653
      dxy     :     0.099610
      f0      :     0.007971  f :     0.040409
      f+1     :     0.003206
      f-1     :     0.007053
      f+2     :     0.006618
      f-2     :     0.005544
      f+3     :     0.003678
      f-3     :     0.006339
 48 C s       :     2.779488  s :     2.779488
      pz      :     1.012540  p :     3.026275
      px      :     1.013117
      py      :     1.000618
      dz2     :     0.085032  d :     0.389245
      dxz     :     0.052265
      dyz     :     0.093649
      dx2y2   :     0.086810
      dxy     :     0.071490
      f0      :     0.004857  f :     0.039615
      f+1     :     0.005933
      f-1     :     0.006331
      f+2     :     0.006280
      f-2     :     0.005590
      f+3     :     0.006178
      f-3     :     0.004446
 49 C s       :     2.764864  s :     2.764864
      pz      :     1.022808  p :     3.016970
      px      :     1.002780
      py      :     0.991381
      dz2     :     0.084275  d :     0.428936
      dxz     :     0.101605
      dyz     :     0.093859
      dx2y2   :     0.068908
      dxy     :     0.080289
      f0      :     0.008983  f :     0.045185
      f+1     :     0.005635
      f-1     :     0.007676
      f+2     :     0.007274
      f-2     :     0.005635
      f+3     :     0.004630
      f-3     :     0.005352
 50 H s       :     0.818718  s :     0.818718
      pz      :     0.018272  p :     0.056337
      px      :     0.024240
      py      :     0.013825
 51 H s       :     0.814237  s :     0.814237
      pz      :     0.016504  p :     0.064535
      px      :     0.021484
      py      :     0.026548
 52 H s       :     0.823107  s :     0.823107
      pz      :     0.016121  p :     0.066879
      px      :     0.036322
      py      :     0.014435
 53 H s       :     0.818870  s :     0.818870
      pz      :     0.030200  p :     0.054911
      px      :     0.013356
      py      :     0.011356
 54 H s       :     0.819986  s :     0.819986
      pz      :     0.014102  p :     0.058634
      px      :     0.025180
      py      :     0.019352
 55 H s       :     0.818731  s :     0.818731
      pz      :     0.019487  p :     0.058747
      px      :     0.021622
      py      :     0.017638
 56 H s       :     0.821638  s :     0.821638
      pz      :     0.027277  p :     0.061724
      px      :     0.017809
      py      :     0.016638
 57 H s       :     0.822844  s :     0.822844
      pz      :     0.011083  p :     0.054895
      px      :     0.031119
      py      :     0.012693
 58 H s       :     0.818101  s :     0.818101
      pz      :     0.019832  p :     0.055162
      px      :     0.022270
      py      :     0.013060
 59 H s       :     0.822850  s :     0.822850
      pz      :     0.013035  p :     0.056852
      px      :     0.028196
      py      :     0.015621
 60 C s       :     2.785904  s :     2.785904
      pz      :     1.012094  p :     3.031410
      px      :     1.008226
      py      :     1.011090
      dz2     :     0.077873  d :     0.379593
      dxz     :     0.105540
      dyz     :     0.052839
      dx2y2   :     0.089077
      dxy     :     0.054265
      f0      :     0.005488  f :     0.037672
      f+1     :     0.004744
      f-1     :     0.007216
      f+2     :     0.005984
      f-2     :     0.005594
      f+3     :     0.004912
      f-3     :     0.003732
 61 C s       :     2.785029  s :     2.785029
      pz      :     1.002568  p :     3.027095
      px      :     1.012428
      py      :     1.012098
      dz2     :     0.084232  d :     0.395611
      dxz     :     0.058053
      dyz     :     0.103838
      dx2y2   :     0.091945
      dxy     :     0.057543
      f0      :     0.006730  f :     0.040712
      f+1     :     0.007071
      f-1     :     0.005454
      f+2     :     0.005429
      f-2     :     0.005891
      f+3     :     0.004341
      f-3     :     0.005795
 62 C s       :     2.772116  s :     2.772116
      pz      :     0.994772  p :     3.028620
      px      :     1.015607
      py      :     1.018241
      dz2     :     0.074634  d :     0.407369
      dxz     :     0.105156
      dyz     :     0.077552
      dx2y2   :     0.062537
      dxy     :     0.087489
      f0      :     0.005656  f :     0.040514
      f+1     :     0.006895
      f-1     :     0.004845
      f+2     :     0.006034
      f-2     :     0.006016
      f+3     :     0.005967
      f-3     :     0.005101
 63 C s       :     2.767826  s :     2.767826
      pz      :     1.012280  p :     3.031499
      px      :     1.005661
      py      :     1.013558
      dz2     :     0.086448  d :     0.404449
      dxz     :     0.085462
      dyz     :     0.097055
      dx2y2   :     0.094931
      dxy     :     0.040553
      f0      :     0.009343  f :     0.042804
      f+1     :     0.003942
      f-1     :     0.006168
      f+2     :     0.006110
      f-2     :     0.008559
      f+3     :     0.005300
      f-3     :     0.003382
 64 C s       :     2.782249  s :     2.782249
      pz      :     1.018383  p :     3.029193
      px      :     0.998988
      py      :     1.011823
      dz2     :     0.111560  d :     0.390568
      dxz     :     0.047998
      dyz     :     0.067286
      dx2y2   :     0.060352
      dxy     :     0.103372
      f0      :     0.004988  f :     0.039676
      f+1     :     0.005558
      f-1     :     0.006256
      f+2     :     0.004552
      f-2     :     0.007459
      f+3     :     0.003936
      f-3     :     0.006927
 65 H s       :     0.822954  s :     0.822954
      pz      :     0.022208  p :     0.062700
      px      :     0.026726
      py      :     0.013767
 66 H s       :     0.826561  s :     0.826561
      pz      :     0.013204  p :     0.060428
      px      :     0.013433
      py      :     0.033790
 67 H s       :     0.821387  s :     0.821387
      pz      :     0.020798  p :     0.050132
      px      :     0.009449
      py      :     0.019884
 68 H s       :     0.822047  s :     0.822047
      pz      :     0.013373  p :     0.058677
      px      :     0.032448
      py      :     0.012857
 69 H s       :     0.819739  s :     0.819739
      pz      :     0.025429  p :     0.056961
      px      :     0.017993
      py      :     0.013539
 70 H s       :     0.817326  s :     0.817326
      pz      :     0.015647  p :     0.060509
      px      :     0.020186
      py      :     0.024676
 71 H s       :     0.808808  s :     0.808808
      pz      :     0.014878  p :     0.056572
      px      :     0.029685
      py      :     0.012009
 72 H s       :     0.806592  s :     0.806592
      pz      :     0.015365  p :     0.059224
      px      :     0.013133
      py      :     0.030726
 73 H s       :     0.821505  s :     0.821505
      pz      :     0.010660  p :     0.053332
      px      :     0.024342
      py      :     0.018329
 74 H s       :     0.816918  s :     0.816918
      pz      :     0.033819  p :     0.062868
      px      :     0.016091
      py      :     0.012958
 75 C s       :     2.776864  s :     2.776864
      pz      :     1.005699  p :     3.026837
      px      :     1.005457
      py      :     1.015681
      dz2     :     0.071160  d :     0.384858
      dxz     :     0.082979
      dyz     :     0.102742
      dx2y2   :     0.054218
      dxy     :     0.073759
      f0      :     0.008799  f :     0.038446
      f+1     :     0.005884
      f-1     :     0.003941
      f+2     :     0.005657
      f-2     :     0.005280
      f+3     :     0.005206
      f-3     :     0.003679
 76 C s       :     2.777757  s :     2.777757
      pz      :     1.009753  p :     3.029363
      px      :     1.018155
      py      :     1.001455
      dz2     :     0.100519  d :     0.392822
      dxz     :     0.090206
      dyz     :     0.066570
      dx2y2   :     0.083782
      dxy     :     0.051745
      f0      :     0.006031  f :     0.042304
      f+1     :     0.007766
      f-1     :     0.007674
      f+2     :     0.005246
      f-2     :     0.008293
      f+3     :     0.002042
      f-3     :     0.005253
 77 C s       :     2.766825  s :     2.766825
      pz      :     1.003086  p :     3.017214
      px      :     1.003574
      py      :     1.010554
      dz2     :     0.103490  d :     0.421349
      dxz     :     0.081721
      dyz     :     0.060221
      dx2y2   :     0.065696
      dxy     :     0.110221
      f0      :     0.003952  f :     0.042669
      f+1     :     0.008856
      f-1     :     0.006299
      f+2     :     0.005371
      f-2     :     0.005412
      f+3     :     0.007520
      f-3     :     0.005259
 78 C s       :     2.766356  s :     2.766356
      pz      :     1.027084  p :     3.013844
      px      :     0.995586
      py      :     0.991173
      dz2     :     0.106663  d :     0.436757
      dxz     :     0.087214
      dyz     :     0.100084
      dx2y2   :     0.098929
      dxy     :     0.043867
      f0      :     0.006723  f :     0.046013
      f+1     :     0.010840
      f-1     :     0.009627
      f+2     :     0.004801
      f-2     :     0.006355
      f+3     :     0.004709
      f-3     :     0.002959
 79 C s       :     2.763706  s :     2.763706
      pz      :     1.026149  p :     3.023862
      px      :     1.002101
      py      :     0.995612
      dz2     :     0.084173  d :     0.412512
      dxz     :     0.091239
      dyz     :     0.103220
      dx2y2   :     0.069028
      dxy     :     0.064852
      f0      :     0.009788  f :     0.043365
      f+1     :     0.008337
      f-1     :     0.006674
      f+2     :     0.005571
      f-2     :     0.004221
      f+3     :     0.004176
      f-3     :     0.004597
 80 H s       :     0.821699  s :     0.821699
      pz      :     0.019980  p :     0.059409
      px      :     0.012896
      py      :     0.026534
 81 H s       :     0.823160  s :     0.823160
      pz      :     0.017608  p :     0.061790
      px      :     0.022256
      py      :     0.021926
 82 H s       :     0.815532  s :     0.815532
      pz      :     0.014827  p :     0.060705
      px      :     0.027376
      py      :     0.018502
 83 H s       :     0.817001  s :     0.817001
      pz      :     0.010522  p :     0.052478
      px      :     0.010276
      py      :     0.031680
 84 H s       :     0.822093  s :     0.822093
      pz      :     0.031227  p :     0.063474
      px      :     0.016635
      py      :     0.015612
 85 H s       :     0.817720  s :     0.817720
      pz      :     0.011993  p :     0.054774
      px      :     0.019761
      py      :     0.023021
 86 H s       :     0.827224  s :     0.827224
      pz      :     0.010651  p :     0.046555
      px      :     0.011604
      py      :     0.024300
 87 H s       :     0.819299  s :     0.819299
      pz      :     0.012738  p :     0.057934
      px      :     0.033143
      py      :     0.012053
 88 H s       :     0.822401  s :     0.822401
      pz      :     0.014081  p :     0.049233
      px      :     0.009754
      py      :     0.025398
 89 H s       :     0.819792  s :     0.819792
      pz      :     0.019168  p :     0.069394
      px      :     0.029083
      py      :     0.021143


                      *****************************
                      * 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      6.2059     6.0000    -0.2059     3.8960     3.8960     0.0000
  1 C      6.0904     6.0000    -0.0904     3.8951     3.8951     0.0000
  2 C      6.1431     6.0000    -0.1431     3.9326     3.9326     0.0000
  3 C      6.1403     6.0000    -0.1403     3.9019     3.9019    -0.0000
  4 C      6.1484     6.0000    -0.1484     3.8346     3.8346    -0.0000
  5 H      0.9363     1.0000     0.0637     0.9779     0.9779     0.0000
  6 H      0.9194     1.0000     0.0806     0.9808     0.9808     0.0000
  7 H      0.8998     1.0000     0.1002     0.9741     0.9741     0.0000
  8 H      0.9394     1.0000     0.0606     0.9996     0.9996     0.0000
  9 H      0.9650     1.0000     0.0350     0.9960     0.9960     0.0000
 10 H      0.9099     1.0000     0.0901     0.9774     0.9774     0.0000
 11 H      0.9133     1.0000     0.0867     0.9761     0.9761     0.0000
 12 H      0.9183     1.0000     0.0817     0.9813     0.9813    -0.0000
 13 H      0.9274     1.0000     0.0726     0.9840     0.9840    -0.0000
 14 H      0.9561     1.0000     0.0439     0.9961     0.9961    -0.0000
 15 C      6.1592     6.0000    -0.1592     3.9087     3.9087    -0.0000
 16 C      6.1475     6.0000    -0.1475     3.8787     3.8787     0.0000
 17 C      6.1717     6.0000    -0.1717     3.9039     3.9039     0.0000
 18 C      6.1678     6.0000    -0.1678     3.8907     3.8907    -0.0000
 19 C      6.1573     6.0000    -0.1573     3.8631     3.8631     0.0000
 20 H      0.9199     1.0000     0.0801     0.9767     0.9767    -0.0000
 21 H      0.9179     1.0000     0.0821     0.9815     0.9815     0.0000
 22 H      0.9255     1.0000     0.0745     0.9802     0.9802    -0.0000
 23 H      0.9162     1.0000     0.0838     0.9771     0.9771    -0.0000
 24 H      0.9118     1.0000     0.0882     0.9796     0.9796     0.0000
 25 H      0.9140     1.0000     0.0860     0.9744     0.9744     0.0000
 26 H      0.9178     1.0000     0.0822     0.9776     0.9776     0.0000
 27 H      0.9219     1.0000     0.0781     0.9786     0.9786    -0.0000
 28 H      0.9180     1.0000     0.0820     0.9746     0.9746    -0.0000
 29 H      0.9296     1.0000     0.0704     0.9801     0.9801     0.0000
 30 C      6.1664     6.0000    -0.1664     3.8646     3.8646     0.0000
 31 C      6.1668     6.0000    -0.1668     3.8684     3.8684    -0.0000
 32 C      6.1955     6.0000    -0.1955     3.9148     3.9148     0.0000
 33 C      6.1370     6.0000    -0.1370     3.8834     3.8834    -0.0000
 34 C      6.2389     6.0000    -0.2389     3.8883     3.8883    -0.0000
 35 H      0.9098     1.0000     0.0902     0.9773     0.9773     0.0000
 36 H      0.9169     1.0000     0.0831     0.9738     0.9738     0.0000
 37 H      0.9139     1.0000     0.0861     0.9757     0.9757    -0.0000
 38 H      0.9137     1.0000     0.0863     0.9729     0.9729    -0.0000
 39 H      0.9102     1.0000     0.0898     0.9756     0.9756     0.0000
 40 H      0.9102     1.0000     0.0898     0.9723     0.9723     0.0000
 41 H      0.8913     1.0000     0.1087     0.9719     0.9719     0.0000
 42 H      0.9101     1.0000     0.0899     0.9755     0.9755     0.0000
 43 H      0.9051     1.0000     0.0949     0.9698     0.9698    -0.0000
 44 H      0.9006     1.0000     0.0994     0.9647     0.9647    -0.0000
 45 C      6.1239     6.0000    -0.1239     3.8865     3.8865     0.0000
 46 C      6.1922     6.0000    -0.1922     3.9166     3.9166    -0.0000
 47 C      6.1321     6.0000    -0.1321     3.8970     3.8970    -0.0000
 48 C      6.1963     6.0000    -0.1963     3.9023     3.9023     0.0000
 49 C      6.1501     6.0000    -0.1501     3.8751     3.8751     0.0000
 50 H      0.9256     1.0000     0.0744     0.9743     0.9743    -0.0000
 51 H      0.9278     1.0000     0.0722     0.9801     0.9801     0.0000
 52 H      0.9077     1.0000     0.0923     0.9746     0.9746    -0.0000
 53 H      0.9244     1.0000     0.0756     0.9766     0.9766    -0.0000
 54 H      0.9183     1.0000     0.0817     0.9801     0.9801     0.0000
 55 H      0.9134     1.0000     0.0866     0.9754     0.9754     0.0000
 56 H      0.9178     1.0000     0.0822     0.9768     0.9768     0.0000
 57 H      0.9156     1.0000     0.0844     0.9755     0.9755     0.0000
 58 H      0.9304     1.0000     0.0696     0.9753     0.9753     0.0000
 59 H      0.9233     1.0000     0.0767     0.9786     0.9786     0.0000
 60 C      6.1882     6.0000    -0.1882     3.8443     3.8443    -0.0000
 61 C      6.1784     6.0000    -0.1784     3.8885     3.8885     0.0000
 62 C      6.2022     6.0000    -0.2022     3.9433     3.9433     0.0000
 63 C      6.0618     6.0000    -0.0618     3.8826     3.8826    -0.0000
 64 C      6.1402     6.0000    -0.1402     3.9109     3.9109     0.0000
 65 H      0.9439     1.0000     0.0561     0.9907     0.9907    -0.0000
 66 H      0.9118     1.0000     0.0882     0.9715     0.9715     0.0000
 67 H      0.9147     1.0000     0.0853     0.9725     0.9725     0.0000
 68 H      0.9103     1.0000     0.0897     0.9729     0.9729     0.0000
 69 H      0.9087     1.0000     0.0913     0.9698     0.9698     0.0000
 70 H      0.9307     1.0000     0.0693     0.9871     0.9871     0.0000
 71 H      0.9198     1.0000     0.0802     0.9804     0.9804    -0.0000
 72 H      0.9522     1.0000     0.0478     0.9957     0.9957    -0.0000
 73 H      0.9062     1.0000     0.0938     0.9709     0.9709     0.0000
 74 H      0.9393     1.0000     0.0607     0.9855     0.9855     0.0000
 75 C      6.1786     6.0000    -0.1786     3.9062     3.9062     0.0000
 76 C      6.1284     6.0000    -0.1284     3.8999     3.8999    -0.0000
 77 C      6.1633     6.0000    -0.1633     3.8912     3.8912    -0.0000
 78 C      6.1387     6.0000    -0.1387     3.8694     3.8694    -0.0000
 79 C      6.1802     6.0000    -0.1802     3.9240     3.9240     0.0000
 80 H      0.9130     1.0000     0.0870     0.9759     0.9759     0.0000
 81 H      0.9208     1.0000     0.0792     0.9764     0.9764     0.0000
 82 H      0.9372     1.0000     0.0628     0.9863     0.9863    -0.0000
 83 H      0.9010     1.0000     0.0990     0.9695     0.9695    -0.0000
 84 H      0.9123     1.0000     0.0877     0.9795     0.9795    -0.0000
 85 H      0.9315     1.0000     0.0685     0.9732     0.9732    -0.0000
 86 H      0.9444     1.0000     0.0556     0.9750     0.9750     0.0000
 87 H      0.9100     1.0000     0.0900     0.9760     0.9760     0.0000
 88 H      0.9184     1.0000     0.0816     0.9710     0.9710     0.0000
 89 H      0.9193     1.0000     0.0807     0.9832     0.9832     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9642 B(  0-C ,  4-C ) :   0.9494 B(  0-C ,  5-H ) :   1.0109 
B(  0-C ,  6-H ) :   0.9924 B(  1-C ,  2-C ) :   0.9742 B(  1-C ,  7-H ) :   0.9852 
B(  1-C ,  8-H ) :   1.0022 B(  2-C ,  3-C ) :   0.9729 B(  2-C ,  9-H ) :   1.0101 
B(  2-C , 10-H ) :   0.9971 B(  3-C ,  4-C ) :   0.9671 B(  3-C , 11-H ) :   0.9951 
B(  3-C , 12-H ) :   0.9935 B(  4-C , 13-H ) :   1.0013 B(  4-C , 14-H ) :   0.9909 
B( 15-C , 16-C ) :   0.9734 B( 15-C , 19-C ) :   0.9675 B( 15-C , 20-H ) :   0.9883 
B( 15-C , 21-H ) :   0.9922 B( 16-C , 17-C ) :   0.9715 B( 16-C , 22-H ) :   0.9935 
B( 16-C , 23-H ) :   0.9836 B( 17-C , 18-C ) :   0.9786 B( 17-C , 24-H ) :   0.9880 
B( 17-C , 25-H ) :   0.9863 B( 18-C , 19-C ) :   0.9555 B( 18-C , 26-H ) :   0.9892 
B( 18-C , 27-H ) :   0.9943 B( 19-C , 28-H ) :   0.9877 B( 19-C , 29-H ) :   1.0026 
B( 30-C , 31-C ) :   0.9564 B( 30-C , 34-C ) :   0.9676 B( 30-C , 35-H ) :   0.9943 
B( 30-C , 36-H ) :   0.9897 B( 31-C , 32-C ) :   0.9730 B( 31-C , 37-H ) :   0.9963 
B( 31-C , 38-H ) :   0.9904 B( 32-C , 33-C ) :   0.9862 B( 32-C , 39-H ) :   0.9880 
B( 32-C , 40-H ) :   0.9926 B( 33-C , 34-C ) :   0.9551 B( 33-C , 41-H ) :   0.9867 
B( 33-C , 42-H ) :   0.9924 B( 34-C , 43-H ) :   1.0036 B( 34-C , 44-H ) :   0.9848 
B( 45-C , 46-C ) :   0.9740 B( 45-C , 49-C ) :   0.9700 B( 45-C , 50-H ) :   0.9913 
B( 45-C , 51-H ) :   0.9971 B( 46-C , 47-C ) :   0.9727 B( 46-C , 52-H ) :   0.9899 
B( 46-C , 53-H ) :   0.9943 B( 47-C , 48-C ) :   0.9765 B( 47-C , 54-H ) :   0.9945 
B( 47-C , 55-H ) :   0.9911 B( 48-C , 49-C ) :   0.9669 B( 48-C , 56-H ) :   0.9925 
B( 48-C , 57-H ) :   0.9888 B( 49-C , 58-H ) :   0.9939 B( 49-C , 59-H ) :   0.9856 
B( 60-C , 61-C ) :   0.9624 B( 60-C , 64-C ) :   0.9381 B( 60-C , 65-H ) :   1.0023 
B( 60-C , 66-H ) :   0.9878 B( 61-C , 62-C ) :   0.9930 B( 61-C , 67-H ) :   0.9853 
B( 61-C , 68-H ) :   0.9900 B( 62-C , 63-C ) :   0.9575 B( 62-C , 69-H ) :   0.9903 
B( 62-C , 70-H ) :   1.0036 B( 63-C , 64-C ) :   0.9944 B( 63-C , 71-H ) :   0.9916 
B( 63-C , 72-H ) :   0.9913 B( 64-C , 73-H ) :   0.9879 B( 64-C , 74-H ) :   1.0017 
B( 75-C , 76-C ) :   0.9781 B( 75-C , 79-C ) :   0.9756 B( 75-C , 80-H ) :   0.9904 
B( 75-C , 81-H ) :   0.9942 B( 76-C , 77-C ) :   0.9653 B( 76-C , 82-H ) :   0.9933 
B( 76-C , 83-H ) :   0.9794 B( 77-C , 78-C ) :   0.9679 B( 77-C , 84-H ) :   0.9893 
B( 77-C , 85-H ) :   0.9903 B( 78-C , 79-C ) :   0.9736 B( 78-C , 86-H ) :   0.9877 
B( 78-C , 87-H ) :   0.9892 B( 79-C , 88-H ) :   0.9877 B( 79-C , 89-H ) :   0.9958 


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

Total SCF time: 0 days 0 hours 4 min 1 sec 

Total time                  ....     241.353 sec
Sum of individual times     ....     237.214 sec  ( 98.3%)

Fock matrix formation       ....     223.278 sec  ( 92.5%)
  Split-RI-J                ....      20.703 sec  (  9.3% of F)
  Chain of spheres X        ....     201.673 sec  ( 90.3% of F)
Diagonalization             ....       2.073 sec  (  0.9%)
Density matrix formation    ....       0.301 sec  (  0.1%)
Population analysis         ....       0.522 sec  (  0.2%)
Initial guess               ....       2.052 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.700 sec  (  0.7%)
SOSCF solution              ....       1.947 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 295.2 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.130 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.904 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 (    1.722 sec)
  Aux angular momentum 1               ... done (    2.643 sec)
  Aux angular momentum 2               ... done (    2.779 sec)
  Aux angular momentum 3               ... done (    1.830 sec)
  Aux angular momentum 4               ... done (    0.746 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.219 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.771 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.320 sec

  Phase 2 completed in     8.016 sec
RI-Integral transformation completed in    18.244 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 =  1256.945 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.078732730 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                  ...    24074
Total number of batches                      ...      421
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4105.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6412e-01 (   9.3 sec)
     CP-SCF ITERATION   1:   3.4857e-02 (   9.4 sec)
     CP-SCF ITERATION   2:   8.0166e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.6846e-03 (   9.6 sec)
     CP-SCF ITERATION   4:   5.0691e-04 (   9.6 sec)
     CP-SCF ITERATION   5:   9.6577e-05 (   9.5 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                  ...   402649
Total number of batches                      ...     6342
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4474
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 :   -0.212915
   1 C :   -0.098205
   2 C :   -0.151045
   3 C :   -0.148613
   4 C :   -0.155219
   5 H :    0.067603
   6 H :    0.084298
   7 H :    0.104271
   8 H :    0.064410
   9 H :    0.038258
  10 H :    0.094045
  11 H :    0.090929
  12 H :    0.085488
  13 H :    0.076694
  14 H :    0.046808
  15 C :   -0.167150
  16 C :   -0.155299
  17 C :   -0.179115
  18 C :   -0.175586
  19 C :   -0.165143
  20 H :    0.084045
  21 H :    0.086072
  22 H :    0.078466
  23 H :    0.087762
  24 H :    0.092108
  25 H :    0.089796
  26 H :    0.085952
  27 H :    0.081968
  28 H :    0.085828
  29 H :    0.074292
  30 C :   -0.174363
  31 C :   -0.175643
  32 C :   -0.202900
  33 C :   -0.146070
  34 C :   -0.247450
  35 H :    0.094647
  36 H :    0.087202
  37 H :    0.090117
  38 H :    0.090383
  39 H :    0.093599
  40 H :    0.093807
  41 H :    0.112759
  42 H :    0.094031
  43 H :    0.099337
  44 H :    0.103861
  45 C :   -0.131485
  46 C :   -0.199713
  47 C :   -0.139776
  48 C :   -0.203985
  49 C :   -0.158086
  50 H :    0.078267
  51 H :    0.076219
  52 H :    0.096031
  53 H :    0.079407
  54 H :    0.085517
  55 H :    0.090449
  56 H :    0.086124
  57 H :    0.088238
  58 H :    0.073580
  59 H :    0.080552
  60 C :   -0.195527
  61 C :   -0.185912
  62 C :   -0.210877
  63 C :   -0.068480
  64 C :   -0.149132
  65 H :    0.060013
  66 H :    0.092307
  67 H :    0.089231
  68 H :    0.093640
  69 H :    0.095498
  70 H :    0.073253
  71 H :    0.084531
  72 H :    0.051178
  73 H :    0.097948
  74 H :    0.064261
  75 C :   -0.186087
  76 C :   -0.136361
  77 C :   -0.171772
  78 C :   -0.146678
  79 C :   -0.188306
  80 H :    0.090955
  81 H :    0.082969
  82 H :    0.066302
  83 H :    0.103122
  84 H :    0.091897
  85 H :    0.072661
  86 H :    0.059328
  87 H :    0.094187
  88 H :    0.085587
  89 H :    0.084805
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.255872
   1 C :   -0.223021
   2 C :   -0.230717
   3 C :   -0.225861
   4 C :   -0.247067
   5 H :    0.124067
   6 H :    0.121265
   7 H :    0.115610
   8 H :    0.123556
   9 H :    0.121122
  10 H :    0.107401
  11 H :    0.120094
  12 H :    0.128252
  13 H :    0.119587
  14 H :    0.120269
  15 C :   -0.239709
  16 C :   -0.250363
  17 C :   -0.244188
  18 C :   -0.243275
  19 C :   -0.252957
  20 H :    0.122386
  21 H :    0.115090
  22 H :    0.122992
  23 H :    0.122151
  24 H :    0.127375
  25 H :    0.130959
  26 H :    0.120840
  27 H :    0.124586
  28 H :    0.123390
  29 H :    0.117768
  30 C :   -0.256867
  31 C :   -0.236297
  32 C :   -0.240304
  33 C :   -0.236287
  34 C :   -0.260935
  35 H :    0.126023
  36 H :    0.117880
  37 H :    0.116894
  38 H :    0.117319
  39 H :    0.114203
  40 H :    0.123174
  41 H :    0.123077
  42 H :    0.128655
  43 H :    0.112723
  44 H :    0.126148
  45 C :   -0.262583
  46 C :   -0.234197
  47 C :   -0.235322
  48 C :   -0.238417
  49 C :   -0.259174
  50 H :    0.126525
  51 H :    0.122791
  52 H :    0.111780
  53 H :    0.127852
  54 H :    0.123124
  55 H :    0.124262
  56 H :    0.118381
  57 H :    0.124024
  58 H :    0.128310
  59 H :    0.122001
  60 C :   -0.238338
  61 C :   -0.252065
  62 C :   -0.251928
  63 C :   -0.249430
  64 C :   -0.245222
  65 H :    0.116027
  66 H :    0.114886
  67 H :    0.130274
  68 H :    0.121023
  69 H :    0.125000
  70 H :    0.123872
  71 H :    0.136287
  72 H :    0.135902
  73 H :    0.126969
  74 H :    0.121821
  75 C :   -0.230787
  76 C :   -0.245716
  77 C :   -0.251354
  78 C :   -0.266179
  79 C :   -0.246681
  80 H :    0.120670
  81 H :    0.116710
  82 H :    0.125342
  83 H :    0.132329
  84 H :    0.116206
  85 H :    0.129068
  86 H :    0.127747
  87 H :    0.124543
  88 H :    0.130039
  89 H :    0.112493

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.773802  s :     2.773802
      pz      :     1.003802  p :     3.010329
      px      :     1.019007
      py      :     0.987520
      dz2     :     0.100778  d :     0.426193
      dxz     :     0.078387
      dyz     :     0.095043
      dx2y2   :     0.078910
      dxy     :     0.073074
      f0      :     0.008927  f :     0.045549
      f+1     :     0.004867
      f-1     :     0.007418
      f+2     :     0.008660
      f-2     :     0.006695
      f+3     :     0.004932
      f-3     :     0.004051
  1 C s       :     2.772256  s :     2.772256
      pz      :     1.005468  p :     3.009571
      px      :     1.017556
      py      :     0.986546
      dz2     :     0.085177  d :     0.397144
      dxz     :     0.049676
      dyz     :     0.102471
      dx2y2   :     0.085674
      dxy     :     0.074145
      f0      :     0.005350  f :     0.044051
      f+1     :     0.005907
      f-1     :     0.007922
      f+2     :     0.004498
      f-2     :     0.008433
      f+3     :     0.004915
      f-3     :     0.007026
  2 C s       :     2.775542  s :     2.775542
      pz      :     0.993700  p :     3.006685
      px      :     1.018621
      py      :     0.994364
      dz2     :     0.085992  d :     0.405648
      dxz     :     0.092993
      dyz     :     0.077452
      dx2y2   :     0.060943
      dxy     :     0.088268
      f0      :     0.006359  f :     0.042842
      f+1     :     0.005092
      f-1     :     0.008786
      f+2     :     0.007731
      f-2     :     0.004395
      f+3     :     0.005657
      f-3     :     0.004822
  3 C s       :     2.791171  s :     2.791171
      pz      :     0.995326  p :     3.002840
      px      :     1.015875
      py      :     0.991639
      dz2     :     0.086205  d :     0.389353
      dxz     :     0.059393
      dyz     :     0.099784
      dx2y2   :     0.095108
      dxy     :     0.048862
      f0      :     0.007140  f :     0.042497
      f+1     :     0.007271
      f-1     :     0.006456
      f+2     :     0.004086
      f-2     :     0.006991
      f+3     :     0.006751
      f-3     :     0.003801
  4 C s       :     2.782166  s :     2.782166
      pz      :     0.994650  p :     3.007881
      px      :     1.016825
      py      :     0.996406
      dz2     :     0.088028  d :     0.413260
      dxz     :     0.086064
      dyz     :     0.083356
      dx2y2   :     0.072169
      dxy     :     0.083644
      f0      :     0.005985  f :     0.043760
      f+1     :     0.006147
      f-1     :     0.007557
      f+2     :     0.006946
      f-2     :     0.004846
      f+3     :     0.003878
      f-3     :     0.008400
  5 H s       :     0.811340  s :     0.811340
      pz      :     0.017041  p :     0.064592
      px      :     0.031600
      py      :     0.015952
  6 H s       :     0.813196  s :     0.813196
      pz      :     0.013027  p :     0.065540
      px      :     0.018648
      py      :     0.033865
  7 H s       :     0.813795  s :     0.813795
      pz      :     0.031439  p :     0.070595
      px      :     0.018786
      py      :     0.020370
  8 H s       :     0.807504  s :     0.807504
      pz      :     0.014535  p :     0.068940
      px      :     0.036821
      py      :     0.017584
  9 H s       :     0.813986  s :     0.813986
      pz      :     0.022837  p :     0.064892
      px      :     0.027159
      py      :     0.014897
 10 H s       :     0.817802  s :     0.817802
      pz      :     0.017730  p :     0.074797
      px      :     0.025388
      py      :     0.031678
 11 H s       :     0.813256  s :     0.813256
      pz      :     0.014145  p :     0.066650
      px      :     0.037729
      py      :     0.014776
 12 H s       :     0.808013  s :     0.808013
      pz      :     0.021940  p :     0.063735
      px      :     0.015971
      py      :     0.025824
 13 H s       :     0.814138  s :     0.814138
      pz      :     0.015792  p :     0.066275
      px      :     0.031194
      py      :     0.019288
 14 H s       :     0.816359  s :     0.816359
      pz      :     0.030502  p :     0.063372
      px      :     0.019572
      py      :     0.013297
 15 C s       :     2.764599  s :     2.764599
      pz      :     1.008956  p :     3.004802
      px      :     1.007082
      py      :     0.988764
      dz2     :     0.053155  d :     0.422505
      dxz     :     0.088352
      dyz     :     0.097837
      dx2y2   :     0.098828
      dxy     :     0.084334
      f0      :     0.003968  f :     0.047803
      f+1     :     0.007040
      f-1     :     0.006723
      f+2     :     0.006720
      f-2     :     0.004818
      f+3     :     0.008357
      f-3     :     0.010177
 16 C s       :     2.771845  s :     2.771845
      pz      :     1.009120  p :     2.999810
      px      :     0.995110
      py      :     0.995580
      dz2     :     0.048032  d :     0.432554
      dxz     :     0.104536
      dyz     :     0.076130
      dx2y2   :     0.101383
      dxy     :     0.102474
      f0      :     0.004143  f :     0.046154
      f+1     :     0.005569
      f-1     :     0.005474
      f+2     :     0.005720
      f-2     :     0.006155
      f+3     :     0.011362
      f-3     :     0.007731
 17 C s       :     2.791983  s :     2.791983
      pz      :     0.994231  p :     2.992280
      px      :     1.000483
      py      :     0.997567
      dz2     :     0.089586  d :     0.414821
      dxz     :     0.098017
      dyz     :     0.043191
      dx2y2   :     0.108152
      dxy     :     0.075875
      f0      :     0.004899  f :     0.045103
      f+1     :     0.006538
      f-1     :     0.003977
      f+2     :     0.007807
      f-2     :     0.007169
      f+3     :     0.007173
      f-3     :     0.007541
 18 C s       :     2.778710  s :     2.778710
      pz      :     1.004314  p :     2.998662
      px      :     0.996106
      py      :     0.998241
      dz2     :     0.083722  d :     0.419357
      dxz     :     0.057288
      dyz     :     0.094263
      dx2y2   :     0.105121
      dxy     :     0.078961
      f0      :     0.005779  f :     0.046547
      f+1     :     0.004099
      f-1     :     0.007436
      f+2     :     0.006300
      f-2     :     0.006116
      f+3     :     0.007406
      f-3     :     0.009411
 19 C s       :     2.761446  s :     2.761446
      pz      :     1.002371  p :     3.000565
      px      :     0.999227
      py      :     0.998967
      dz2     :     0.079099  d :     0.441254
      dxz     :     0.068694
      dyz     :     0.081232
      dx2y2   :     0.094071
      dxy     :     0.118158
      f0      :     0.005758  f :     0.049693
      f+1     :     0.005663
      f-1     :     0.003788
      f+2     :     0.006584
      f-2     :     0.009436
      f+3     :     0.007741
      f-3     :     0.010723
 20 H s       :     0.812778  s :     0.812778
      pz      :     0.030103  p :     0.064837
      px      :     0.013952
      py      :     0.020782
 21 H s       :     0.815916  s :     0.815916
      pz      :     0.026003  p :     0.068994
      px      :     0.026178
      py      :     0.016813
 22 H s       :     0.810565  s :     0.810565
      pz      :     0.027037  p :     0.066443
      px      :     0.019476
      py      :     0.019931
 23 H s       :     0.815236  s :     0.815236
      pz      :     0.029052  p :     0.062613
      px      :     0.020232
      py      :     0.013330
 24 H s       :     0.810173  s :     0.810173
      pz      :     0.015896  p :     0.062451
      px      :     0.012939
      py      :     0.033616
 25 H s       :     0.814804  s :     0.814804
      pz      :     0.029477  p :     0.054237
      px      :     0.014044
      py      :     0.010716
 26 H s       :     0.814639  s :     0.814639
      pz      :     0.033368  p :     0.064521
      px      :     0.013652
      py      :     0.017502
 27 H s       :     0.810399  s :     0.810399
      pz      :     0.016900  p :     0.065015
      px      :     0.031424
      py      :     0.016691
 28 H s       :     0.814852  s :     0.814852
      pz      :     0.032990  p :     0.061758
      px      :     0.013227
      py      :     0.015541
 29 H s       :     0.811136  s :     0.811136
      pz      :     0.022359  p :     0.071096
      px      :     0.023388
      py      :     0.025349
 30 C s       :     2.761755  s :     2.761755
      pz      :     1.000513  p :     3.016160
      px      :     0.999994
      py      :     1.015653
      dz2     :     0.109885  d :     0.431108
      dxz     :     0.097728
      dyz     :     0.069649
      dx2y2   :     0.106741
      dxy     :     0.047105
      f0      :     0.007416  f :     0.047843
      f+1     :     0.008814
      f-1     :     0.008520
      f+2     :     0.005817
      f-2     :     0.007913
      f+3     :     0.003040
      f-3     :     0.006324
 31 C s       :     2.783964  s :     2.783964
      pz      :     0.990474  p :     2.998338
      px      :     0.987971
      py      :     1.019893
      dz2     :     0.093802  d :     0.410526
      dxz     :     0.081394
      dyz     :     0.085220
      dx2y2   :     0.061367
      dxy     :     0.088742
      f0      :     0.007877  f :     0.043470
      f+1     :     0.008209
      f-1     :     0.005839
      f+2     :     0.007013
      f-2     :     0.003536
      f+3     :     0.006724
      f-3     :     0.004271
 32 C s       :     2.782275  s :     2.782275
      pz      :     0.994839  p :     3.008263
      px      :     0.992407
      py      :     1.021017
      dz2     :     0.076488  d :     0.406173
      dxz     :     0.090313
      dyz     :     0.105516
      dx2y2   :     0.071115
      dxy     :     0.062742
      f0      :     0.009717  f :     0.043593
      f+1     :     0.007166
      f-1     :     0.004522
      f+2     :     0.006077
      f-2     :     0.005240
      f+3     :     0.005080
      f-3     :     0.005791
 33 C s       :     2.785945  s :     2.785945
      pz      :     0.994459  p :     3.007996
      px      :     0.994050
      py      :     1.019487
      dz2     :     0.107357  d :     0.398834
      dxz     :     0.096595
      dyz     :     0.059544
      dx2y2   :     0.070222
      dxy     :     0.065115
      f0      :     0.006334  f :     0.043511
      f+1     :     0.009056
      f-1     :     0.008020
      f+2     :     0.006240
      f-2     :     0.005728
      f+3     :     0.002380
      f-3     :     0.005754
 34 C s       :     2.766204  s :     2.766204
      pz      :     0.994657  p :     3.017297
      px      :     1.003848
      py      :     1.018792
      dz2     :     0.065255  d :     0.430871
      dxz     :     0.105184
      dyz     :     0.104509
      dx2y2   :     0.078912
      dxy     :     0.077011
      f0      :     0.006360  f :     0.046564
      f+1     :     0.010566
      f-1     :     0.004146
      f+2     :     0.006495
      f-2     :     0.006632
      f+3     :     0.008230
      f-3     :     0.004133
 35 H s       :     0.810319  s :     0.810319
      pz      :     0.016095  p :     0.063658
      px      :     0.031062
      py      :     0.016501
 36 H s       :     0.812044  s :     0.812044
      pz      :     0.015919  p :     0.070076
      px      :     0.015214
      py      :     0.038942
 37 H s       :     0.818631  s :     0.818631
      pz      :     0.026331  p :     0.064475
      px      :     0.014723
      py      :     0.023421
 38 H s       :     0.817226  s :     0.817226
      pz      :     0.014585  p :     0.065455
      px      :     0.021697
      py      :     0.029173
 39 H s       :     0.817019  s :     0.817019
      pz      :     0.022108  p :     0.068778
      px      :     0.019233
      py      :     0.027436
 40 H s       :     0.813306  s :     0.813306
      pz      :     0.019201  p :     0.063521
      px      :     0.014482
      py      :     0.029838
 41 H s       :     0.813759  s :     0.813759
      pz      :     0.013534  p :     0.063164
      px      :     0.029579
      py      :     0.020052
 42 H s       :     0.807873  s :     0.807873
      pz      :     0.014209  p :     0.063472
      px      :     0.013422
      py      :     0.035841
 43 H s       :     0.814522  s :     0.814522
      pz      :     0.027186  p :     0.072755
      px      :     0.018512
      py      :     0.027057
 44 H s       :     0.812114  s :     0.812114
      pz      :     0.019475  p :     0.061739
      px      :     0.015265
      py      :     0.026998
 45 C s       :     2.749374  s :     2.749374
      pz      :     1.011133  p :     2.997037
      px      :     1.001351
      py      :     0.984554
      dz2     :     0.105797  d :     0.463409
      dxz     :     0.106069
      dyz     :     0.093190
      dx2y2   :     0.060502
      dxy     :     0.097852
      f0      :     0.010436  f :     0.052762
      f+1     :     0.006220
      f-1     :     0.011199
      f+2     :     0.008244
      f-2     :     0.005457
      f+3     :     0.005712
      f-3     :     0.005495
 46 C s       :     2.767032  s :     2.767032
      pz      :     0.989959  p :     3.001642
      px      :     1.018527
      py      :     0.993155
      dz2     :     0.114671  d :     0.419249
      dxz     :     0.035947
      dyz     :     0.077969
      dx2y2   :     0.111404
      dxy     :     0.079258
      f0      :     0.005277  f :     0.046274
      f+1     :     0.005906
      f-1     :     0.006866
      f+2     :     0.005273
      f-2     :     0.008679
      f+3     :     0.007658
      f-3     :     0.006615
 47 C s       :     2.773844  s :     2.773844
      pz      :     1.002298  p :     2.999891
      px      :     1.007054
      py      :     0.990539
      dz2     :     0.081772  d :     0.415415
      dxz     :     0.083673
      dyz     :     0.096319
      dx2y2   :     0.049143
      dxy     :     0.104508
      f0      :     0.008697  f :     0.046171
      f+1     :     0.004082
      f-1     :     0.007827
      f+2     :     0.007377
      f-2     :     0.006646
      f+3     :     0.004446
      f-3     :     0.007097
 48 C s       :     2.777751  s :     2.777751
      pz      :     1.003917  p :     3.000387
      px      :     1.005488
      py      :     0.990981
      dz2     :     0.090111  d :     0.414899
      dxz     :     0.058136
      dyz     :     0.098094
      dx2y2   :     0.092161
      dxy     :     0.076397
      f0      :     0.005595  f :     0.045380
      f+1     :     0.006850
      f-1     :     0.007246
      f+2     :     0.006999
      f-2     :     0.006334
      f+3     :     0.006944
      f-3     :     0.005412
 49 C s       :     2.763071  s :     2.763071
      pz      :     1.013606  p :     2.991226
      px      :     0.995505
      py      :     0.982115
      dz2     :     0.089625  d :     0.453762
      dxz     :     0.106385
      dyz     :     0.098111
      dx2y2   :     0.074599
      dxy     :     0.085042
      f0      :     0.009870  f :     0.051115
      f+1     :     0.006579
      f-1     :     0.008564
      f+2     :     0.008042
      f-2     :     0.006376
      f+3     :     0.005369
      f-3     :     0.006315
 50 H s       :     0.811489  s :     0.811489
      pz      :     0.020167  p :     0.061986
      px      :     0.026452
      py      :     0.015367
 51 H s       :     0.807005  s :     0.807005
      pz      :     0.017891  p :     0.070204
      px      :     0.023353
      py      :     0.028960
 52 H s       :     0.815832  s :     0.815832
      pz      :     0.017429  p :     0.072389
      px      :     0.039149
      py      :     0.015811
 53 H s       :     0.811581  s :     0.811581
      pz      :     0.033063  p :     0.060566
      px      :     0.014765
      py      :     0.012738
 54 H s       :     0.812681  s :     0.812681
      pz      :     0.015550  p :     0.064195
      px      :     0.027369
      py      :     0.021276
 55 H s       :     0.811449  s :     0.811449
      pz      :     0.021324  p :     0.064289
      px      :     0.023536
      py      :     0.019429
 56 H s       :     0.814249  s :     0.814249
      pz      :     0.029694  p :     0.067370
      px      :     0.019398
      py      :     0.018279
 57 H s       :     0.815463  s :     0.815463
      pz      :     0.012445  p :     0.060514
      px      :     0.033855
      py      :     0.014214
 58 H s       :     0.810775  s :     0.810775
      pz      :     0.021928  p :     0.060915
      px      :     0.024387
      py      :     0.014600
 59 H s       :     0.815501  s :     0.815501
      pz      :     0.014562  p :     0.062498
      px      :     0.030620
      py      :     0.017316
 60 C s       :     2.784190  s :     2.784190
      pz      :     1.002720  p :     3.004586
      px      :     0.999169
      py      :     1.002697
      dz2     :     0.083139  d :     0.406143
      dxz     :     0.110239
      dyz     :     0.058447
      dx2y2   :     0.094016
      dxy     :     0.060302
      f0      :     0.006288  f :     0.043419
      f+1     :     0.005677
      f-1     :     0.007983
      f+2     :     0.006751
      f-2     :     0.006396
      f+3     :     0.005693
      f-3     :     0.004631
 61 C s       :     2.783343  s :     2.783343
      pz      :     0.993524  p :     3.000795
      px      :     1.004049
      py      :     1.003222
      dz2     :     0.089397  d :     0.421436
      dxz     :     0.063612
      dyz     :     0.108458
      dx2y2   :     0.096579
      dxy     :     0.063390
      f0      :     0.007503  f :     0.046491
      f+1     :     0.007886
      f-1     :     0.006392
      f+2     :     0.006212
      f-2     :     0.006706
      f+3     :     0.005240
      f-3     :     0.006552
 62 C s       :     2.770392  s :     2.770392
      pz      :     0.986242  p :     3.001950
      px      :     1.006605
      py      :     1.009103
      dz2     :     0.079793  d :     0.433181
      dxz     :     0.110309
      dyz     :     0.082590
      dx2y2   :     0.067588
      dxy     :     0.092901
      f0      :     0.006429  f :     0.046406
      f+1     :     0.007906
      f-1     :     0.005576
      f+2     :     0.006797
      f-2     :     0.007019
      f+3     :     0.006828
      f-3     :     0.005852
 63 C s       :     2.766128  s :     2.766128
      pz      :     1.002446  p :     3.004232
      px      :     0.997375
      py      :     1.004412
      dz2     :     0.090938  d :     0.430351
      dxz     :     0.090711
      dyz     :     0.102399
      dx2y2   :     0.100079
      dxy     :     0.046223
      f0      :     0.010055  f :     0.048719
      f+1     :     0.004811
      f-1     :     0.007071
      f+2     :     0.007287
      f-2     :     0.009322
      f+3     :     0.006043
      f-3     :     0.004129
 64 C s       :     2.780560  s :     2.780560
      pz      :     1.009434  p :     3.002541
      px      :     0.990763
      py      :     1.002345
      dz2     :     0.116148  d :     0.416660
      dxz     :     0.053624
      dyz     :     0.073104
      dx2y2   :     0.065560
      dxy     :     0.108224
      f0      :     0.005871  f :     0.045461
      f+1     :     0.006323
      f-1     :     0.007188
      f+2     :     0.005353
      f-2     :     0.008212
      f+3     :     0.004705
      f-3     :     0.007810
 65 H s       :     0.815259  s :     0.815259
      pz      :     0.024350  p :     0.068714
      px      :     0.029125
      py      :     0.015239
 66 H s       :     0.818925  s :     0.818925
      pz      :     0.014594  p :     0.066189
      px      :     0.014894
      py      :     0.036701
 67 H s       :     0.813986  s :     0.813986
      pz      :     0.022960  p :     0.055740
      px      :     0.010808
      py      :     0.021972
 68 H s       :     0.814654  s :     0.814654
      pz      :     0.014791  p :     0.064323
      px      :     0.035232
      py      :     0.014300
 69 H s       :     0.812321  s :     0.812321
      pz      :     0.027906  p :     0.062678
      px      :     0.019815
      py      :     0.014958
 70 H s       :     0.809783  s :     0.809783
      pz      :     0.017317  p :     0.066346
      px      :     0.022046
      py      :     0.026982
 71 H s       :     0.801480  s :     0.801480
      pz      :     0.016472  p :     0.062233
      px      :     0.032378
      py      :     0.013384
 72 H s       :     0.799115  s :     0.799115
      pz      :     0.017025  p :     0.064983
      px      :     0.014632
      py      :     0.033327
 73 H s       :     0.814090  s :     0.814090
      pz      :     0.012030  p :     0.058941
      px      :     0.026724
      py      :     0.020187
 74 H s       :     0.809538  s :     0.809538
      pz      :     0.036648  p :     0.068641
      px      :     0.017576
      py      :     0.014417
 75 C s       :     2.775163  s :     2.775163
      pz      :     0.996663  p :     3.000729
      px      :     0.996514
      py      :     1.007552
      dz2     :     0.076636  d :     0.410697
      dxz     :     0.087624
      dyz     :     0.107628
      dx2y2   :     0.059508
      dxy     :     0.079300
      f0      :     0.009609  f :     0.044198
      f+1     :     0.006702
      f-1     :     0.004883
      f+2     :     0.006386
      f-2     :     0.006137
      f+3     :     0.005906
      f-3     :     0.004574
 76 C s       :     2.776116  s :     2.776116
      pz      :     0.999661  p :     3.002919
      px      :     1.009288
      py      :     0.993970
      dz2     :     0.105147  d :     0.418567
      dxz     :     0.095313
      dyz     :     0.071813
      dx2y2   :     0.088780
      dxy     :     0.057514
      f0      :     0.006937  f :     0.048114
      f+1     :     0.008617
      f-1     :     0.008502
      f+2     :     0.006056
      f-2     :     0.009074
      f+3     :     0.002764
      f-3     :     0.006165
 77 C s       :     2.765022  s :     2.765022
      pz      :     0.994641  p :     2.991267
      px      :     0.994549
      py      :     1.002077
      dz2     :     0.107880  d :     0.446468
      dxz     :     0.087170
      dyz     :     0.065749
      dx2y2   :     0.070591
      dxy     :     0.115078
      f0      :     0.004810  f :     0.048598
      f+1     :     0.009672
      f-1     :     0.007043
      f+2     :     0.006146
      f-2     :     0.006509
      f+3     :     0.008334
      f-3     :     0.006084
 78 C s       :     2.764591  s :     2.764591
      pz      :     1.016865  p :     2.988023
      px      :     0.987929
      py      :     0.983229
      dz2     :     0.111726  d :     0.461571
      dxz     :     0.091829
      dyz     :     0.104539
      dx2y2   :     0.103555
      dxy     :     0.049922
      f0      :     0.007879  f :     0.051994
      f+1     :     0.011640
      f-1     :     0.010423
      f+2     :     0.005554
      f-2     :     0.007159
      f+3     :     0.005630
      f-3     :     0.003709
 79 C s       :     2.761967  s :     2.761967
      pz      :     1.016517  p :     2.997740
      px      :     0.993388
      py      :     0.987835
      dz2     :     0.089870  d :     0.437727
      dxz     :     0.095657
      dyz     :     0.107490
      dx2y2   :     0.074091
      dxy     :     0.070618
      f0      :     0.010839  f :     0.049247
      f+1     :     0.009181
      f-1     :     0.007503
      f+2     :     0.006280
      f-2     :     0.004995
      f+3     :     0.004891
      f-3     :     0.005559
 80 H s       :     0.814311  s :     0.814311
      pz      :     0.021942  p :     0.065019
      px      :     0.014246
      py      :     0.028831
 81 H s       :     0.815766  s :     0.815766
      pz      :     0.019361  p :     0.067524
      px      :     0.024312
      py      :     0.023851
 82 H s       :     0.808260  s :     0.808260
      pz      :     0.016367  p :     0.066398
      px      :     0.029820
      py      :     0.020211
 83 H s       :     0.809772  s :     0.809772
      pz      :     0.011896  p :     0.057899
      px      :     0.011607
      py      :     0.034396
 84 H s       :     0.814687  s :     0.814687
      pz      :     0.033837  p :     0.069107
      px      :     0.018179
      py      :     0.017091
 85 H s       :     0.810304  s :     0.810304
      pz      :     0.013441  p :     0.060629
      px      :     0.021829
      py      :     0.025359
 86 H s       :     0.819838  s :     0.819838
      pz      :     0.012255  p :     0.052415
      px      :     0.013193
      py      :     0.026967
 87 H s       :     0.811969  s :     0.811969
      pz      :     0.014168  p :     0.063487
      px      :     0.035922
      py      :     0.013397
 88 H s       :     0.815089  s :     0.815089
      pz      :     0.015875  p :     0.054873
      px      :     0.011160
      py      :     0.027838
 89 H s       :     0.812458  s :     0.812458
      pz      :     0.020786  p :     0.075049
      px      :     0.031444
      py      :     0.022819


                      *****************************
                      * 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      6.2129     6.0000    -0.2129     4.0097     3.6793     0.3304
  1 C      6.0982     6.0000    -0.0982     4.0000     3.6829     0.3171
  2 C      6.1510     6.0000    -0.1510     4.0401     3.7154     0.3247
  3 C      6.1486     6.0000    -0.1486     4.0122     3.6825     0.3297
  4 C      6.1552     6.0000    -0.1552     3.9471     3.6146     0.3325
  5 H      0.9324     1.0000     0.0676     0.9881     0.9317     0.0564
  6 H      0.9157     1.0000     0.0843     0.9908     0.9365     0.0542
  7 H      0.8957     1.0000     0.1043     0.9826     0.9343     0.0483
  8 H      0.9356     1.0000     0.0644     1.0098     0.9579     0.0519
  9 H      0.9617     1.0000     0.0383     1.0084     0.9510     0.0574
 10 H      0.9060     1.0000     0.0940     0.9862     0.9376     0.0486
 11 H      0.9091     1.0000     0.0909     0.9849     0.9342     0.0507
 12 H      0.9145     1.0000     0.0855     0.9908     0.9372     0.0536
 13 H      0.9233     1.0000     0.0767     0.9936     0.9401     0.0534
 14 H      0.9532     1.0000     0.0468     1.0093     0.9500     0.0593
 15 C      6.1671     6.0000    -0.1671     4.0166     3.7004     0.3162
 16 C      6.1553     6.0000    -0.1553     3.9884     3.6681     0.3203
 17 C      6.1791     6.0000    -0.1791     4.0131     3.6876     0.3255
 18 C      6.1756     6.0000    -0.1756     3.9994     3.6775     0.3218
 19 C      6.1651     6.0000    -0.1651     3.9720     3.6558     0.3161
 20 H      0.9160     1.0000     0.0840     0.9861     0.9353     0.0507
 21 H      0.9139     1.0000     0.0861     0.9908     0.9406     0.0501
 22 H      0.9215     1.0000     0.0785     0.9898     0.9378     0.0520
 23 H      0.9122     1.0000     0.0878     0.9864     0.9344     0.0520
 24 H      0.9079     1.0000     0.0921     0.9887     0.9363     0.0524
 25 H      0.9102     1.0000     0.0898     0.9838     0.9288     0.0551
 26 H      0.9140     1.0000     0.0860     0.9870     0.9356     0.0514
 27 H      0.9180     1.0000     0.0820     0.9881     0.9361     0.0520
 28 H      0.9142     1.0000     0.0858     0.9842     0.9318     0.0524
 29 H      0.9257     1.0000     0.0743     0.9899     0.9396     0.0502
 30 C      6.1744     6.0000    -0.1744     3.9780     3.6555     0.3225
 31 C      6.1756     6.0000    -0.1756     3.9826     3.6530     0.3297
 32 C      6.2029     6.0000    -0.2029     4.0250     3.6987     0.3263
 33 C      6.1461     6.0000    -0.1461     3.9961     3.6699     0.3262
 34 C      6.2475     6.0000    -0.2475     4.0071     3.6776     0.3295
 35 H      0.9054     1.0000     0.0946     0.9860     0.9350     0.0510
 36 H      0.9128     1.0000     0.0872     0.9831     0.9321     0.0510
 37 H      0.9099     1.0000     0.0901     0.9849     0.9327     0.0523
 38 H      0.9096     1.0000     0.0904     0.9822     0.9309     0.0513
 39 H      0.9064     1.0000     0.0936     0.9849     0.9341     0.0508
 40 H      0.9062     1.0000     0.0938     0.9815     0.9292     0.0522
 41 H      0.8872     1.0000     0.1128     0.9800     0.9296     0.0504
 42 H      0.9060     1.0000     0.0940     0.9845     0.9327     0.0517
 43 H      0.9007     1.0000     0.0993     0.9781     0.9289     0.0492
 44 H      0.8961     1.0000     0.1039     0.9732     0.9218     0.0515
 45 C      6.1315     6.0000    -0.1315     3.9916     3.6831     0.3085
 46 C      6.1997     6.0000    -0.1997     4.0259     3.7073     0.3187
 47 C      6.1398     6.0000    -0.1398     4.0030     3.6873     0.3158
 48 C      6.2040     6.0000    -0.2040     4.0135     3.6898     0.3237
 49 C      6.1581     6.0000    -0.1581     3.9835     3.6666     0.3169
 50 H      0.9217     1.0000     0.0783     0.9841     0.9320     0.0521
 51 H      0.9238     1.0000     0.0762     0.9897     0.9395     0.0502
 52 H      0.9040     1.0000     0.0960     0.9837     0.9350     0.0487
 53 H      0.9206     1.0000     0.0794     0.9862     0.9324     0.0538
 54 H      0.9145     1.0000     0.0855     0.9894     0.9380     0.0514
 55 H      0.9096     1.0000     0.0904     0.9846     0.9335     0.0511
 56 H      0.9139     1.0000     0.0861     0.9862     0.9352     0.0510
 57 H      0.9118     1.0000     0.0882     0.9849     0.9318     0.0531
 58 H      0.9264     1.0000     0.0736     0.9852     0.9319     0.0532
 59 H      0.9194     1.0000     0.0806     0.9883     0.9355     0.0528
 60 C      6.1955     6.0000    -0.1955     3.9590     3.6247     0.3343
 61 C      6.1859     6.0000    -0.1859     3.9993     3.6717     0.3277
 62 C      6.2109     6.0000    -0.2109     4.0568     3.7275     0.3293
 63 C      6.0685     6.0000    -0.0685     3.9841     3.6694     0.3148
 64 C      6.1491     6.0000    -0.1491     4.0217     3.6916     0.3300
 65 H      0.9400     1.0000     0.0600     1.0017     0.9471     0.0545
 66 H      0.9077     1.0000     0.0923     0.9809     0.9287     0.0522
 67 H      0.9108     1.0000     0.0892     0.9818     0.9265     0.0554
 68 H      0.9064     1.0000     0.0936     0.9819     0.9298     0.0521
 69 H      0.9045     1.0000     0.0955     0.9787     0.9264     0.0523
 70 H      0.9267     1.0000     0.0733     0.9968     0.9429     0.0539
 71 H      0.9155     1.0000     0.0845     0.9896     0.9372     0.0524
 72 H      0.9488     1.0000     0.0512     1.0074     0.9513     0.0562
 73 H      0.9021     1.0000     0.0979     0.9797     0.9265     0.0532
 74 H      0.9357     1.0000     0.0643     0.9957     0.9409     0.0547
 75 C      6.1861     6.0000    -0.1861     4.0162     3.6921     0.3241
 76 C      6.1364     6.0000    -0.1364     4.0066     3.6857     0.3209
 77 C      6.1718     6.0000    -0.1718     4.0019     3.6803     0.3216
 78 C      6.1467     6.0000    -0.1467     3.9777     3.6584     0.3193
 79 C      6.1883     6.0000    -0.1883     4.0336     3.7133     0.3203
 80 H      0.9090     1.0000     0.0910     0.9853     0.9337     0.0516
 81 H      0.9170     1.0000     0.0830     0.9861     0.9338     0.0524
 82 H      0.9337     1.0000     0.0663     0.9966     0.9430     0.0536
 83 H      0.8969     1.0000     0.1031     0.9781     0.9259     0.0521
 84 H      0.9081     1.0000     0.0919     0.9884     0.9388     0.0495
 85 H      0.9273     1.0000     0.0727     0.9834     0.9291     0.0543
 86 H      0.9407     1.0000     0.0593     0.9859     0.9266     0.0593
 87 H      0.9058     1.0000     0.0942     0.9848     0.9341     0.0507
 88 H      0.9144     1.0000     0.0856     0.9804     0.9250     0.0554
 89 H      0.9152     1.0000     0.0848     0.9924     0.9444     0.0480

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9017 B(  0-C ,  4-C ) :   0.8869 B(  0-C ,  5-H ) :   0.9651 
B(  0-C ,  6-H ) :   0.9498 B(  1-C ,  2-C ) :   0.9078 B(  1-C ,  7-H ) :   0.9464 
B(  1-C ,  8-H ) :   0.9614 B(  2-C ,  3-C ) :   0.9082 B(  2-C ,  9-H ) :   0.9660 
B(  2-C , 10-H ) :   0.9582 B(  3-C ,  4-C ) :   0.8996 B(  3-C , 11-H ) :   0.9543 
B(  3-C , 12-H ) :   0.9504 B(  4-C , 13-H ) :   0.9582 B(  4-C , 14-H ) :   0.9461 
B( 15-C , 16-C ) :   0.9101 B( 15-C , 19-C ) :   0.9064 B( 15-C , 20-H ) :   0.9484 
B( 15-C , 21-H ) :   0.9526 B( 16-C , 17-C ) :   0.9100 B( 16-C , 22-H ) :   0.9524 
B( 16-C , 23-H ) :   0.9425 B( 17-C , 18-C ) :   0.9137 B( 17-C , 24-H ) :   0.9463 
B( 17-C , 25-H ) :   0.9422 B( 18-C , 19-C ) :   0.8927 B( 18-C , 26-H ) :   0.9486 
B( 18-C , 27-H ) :   0.9531 B( 19-C , 28-H ) :   0.9463 B( 19-C , 29-H ) :   0.9632 
B( 30-C , 31-C ) :   0.8933 B( 30-C , 34-C ) :   0.9066 B( 30-C , 35-H ) :   0.9533 
B( 30-C , 36-H ) :   0.9490 B( 31-C , 32-C ) :   0.9058 B( 31-C , 37-H ) :   0.9545 
B( 31-C , 38-H ) :   0.9496 B( 32-C , 33-C ) :   0.9226 B( 32-C , 39-H ) :   0.9479 
B( 32-C , 40-H ) :   0.9507 B( 33-C , 34-C ) :   0.8912 B( 33-C , 41-H ) :   0.9458 
B( 33-C , 42-H ) :   0.9507 B( 34-C , 43-H ) :   0.9632 B( 34-C , 44-H ) :   0.9431 
B( 45-C , 46-C ) :   0.9122 B( 45-C , 49-C ) :   0.9118 B( 45-C , 50-H ) :   0.9503 
B( 45-C , 51-H ) :   0.9578 B( 46-C , 47-C ) :   0.9105 B( 46-C , 52-H ) :   0.9517 
B( 46-C , 53-H ) :   0.9513 B( 47-C , 48-C ) :   0.9136 B( 47-C , 54-H ) :   0.9538 
B( 47-C , 55-H ) :   0.9504 B( 48-C , 49-C ) :   0.9036 B( 48-C , 56-H ) :   0.9521 
B( 48-C , 57-H ) :   0.9464 B( 49-C , 58-H ) :   0.9518 B( 49-C , 59-H ) :   0.9441 
B( 60-C , 61-C ) :   0.8972 B( 60-C , 64-C ) :   0.8708 B( 60-C , 65-H ) :   0.9594 
B( 60-C , 66-H ) :   0.9462 B( 61-C , 62-C ) :   0.9300 B( 61-C , 67-H ) :   0.9409 
B( 61-C , 68-H ) :   0.9481 B( 62-C , 63-C ) :   0.8943 B( 62-C , 69-H ) :   0.9480 
B( 62-C , 70-H ) :   0.9604 B( 63-C , 64-C ) :   0.9332 B( 63-C , 71-H ) :   0.9496 
B( 63-C , 72-H ) :   0.9479 B( 64-C , 73-H ) :   0.9448 B( 64-C , 74-H ) :   0.9580 
B( 75-C , 76-C ) :   0.9155 B( 75-C , 79-C ) :   0.9098 B( 75-C , 80-H ) :   0.9495 
B( 75-C , 81-H ) :   0.9526 B( 76-C , 77-C ) :   0.9022 B( 76-C , 82-H ) :   0.9511 
B( 76-C , 83-H ) :   0.9374 B( 77-C , 78-C ) :   0.9057 B( 77-C , 84-H ) :   0.9503 
B( 77-C , 85-H ) :   0.9475 B( 78-C , 79-C ) :   0.9149 B( 78-C , 86-H ) :   0.9410 
B( 78-C , 87-H ) :   0.9490 B( 79-C , 88-H ) :   0.9431 B( 79-C , 89-H ) :   0.9583 



                *******************************************
                * 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 :   -0.254078
   1 C :   -0.161007
   2 C :   -0.210598
   3 C :   -0.202434
   4 C :   -0.214047
   5 H :    0.098813
   6 H :    0.108856
   7 H :    0.125354
   8 H :    0.092085
   9 H :    0.071920
  10 H :    0.118980
  11 H :    0.113166
  12 H :    0.117250
  13 H :    0.104450
  14 H :    0.079742
  15 C :   -0.215475
  16 C :   -0.211614
  17 C :   -0.217471
  18 C :   -0.223518
  19 C :   -0.216638
  20 H :    0.107615
  21 H :    0.110550
  22 H :    0.104474
  23 H :    0.113213
  24 H :    0.115497
  25 H :    0.109302
  26 H :    0.108752
  27 H :    0.106635
  28 H :    0.110517
  29 H :    0.102187
  30 C :   -0.220140
  31 C :   -0.226360
  32 C :   -0.242831
  33 C :   -0.197059
  34 C :   -0.308162
  35 H :    0.118706
  36 H :    0.115884
  37 H :    0.116068
  38 H :    0.112748
  39 H :    0.118110
  40 H :    0.117217
  41 H :    0.133904
  42 H :    0.113819
  43 H :    0.131960
  44 H :    0.124650
  45 C :   -0.187479
  46 C :   -0.247759
  47 C :   -0.192460
  48 C :   -0.248270
  49 C :   -0.206620
  50 H :    0.103612
  51 H :    0.103747
  52 H :    0.119103
  53 H :    0.106579
  54 H :    0.108837
  55 H :    0.113315
  56 H :    0.111110
  57 H :    0.113054
  58 H :    0.099488
  59 H :    0.105474
  60 C :   -0.248650
  61 C :   -0.226841
  62 C :   -0.256543
  63 C :   -0.137407
  64 C :   -0.202925
  65 H :    0.095069
  66 H :    0.115436
  67 H :    0.112442
  68 H :    0.118704
  69 H :    0.119095
  70 H :    0.101074
  71 H :    0.107106
  72 H :    0.082785
  73 H :    0.117884
  74 H :    0.095320
  75 C :   -0.234046
  76 C :   -0.185796
  77 C :   -0.218380
  78 C :   -0.196998
  79 C :   -0.234528
  80 H :    0.113415
  81 H :    0.110381
  82 H :    0.092747
  83 H :    0.120477
  84 H :    0.117035
  85 H :    0.097281
  86 H :    0.086856
  87 H :    0.116385
  88 H :    0.110862
  89 H :    0.109039
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.275500
   1 C :   -0.241764
   2 C :   -0.249233
   3 C :   -0.244541
   4 C :   -0.266899
   5 H :    0.134935
   6 H :    0.130915
   7 H :    0.124178
   8 H :    0.132420
   9 H :    0.131718
  10 H :    0.116012
  11 H :    0.129329
  12 H :    0.137855
  13 H :    0.129438
  14 H :    0.130456
  15 C :   -0.259353
  16 C :   -0.270431
  17 C :   -0.263836
  18 C :   -0.262696
  19 C :   -0.272439
  20 H :    0.131996
  21 H :    0.123531
  22 H :    0.132335
  23 H :    0.132745
  24 H :    0.137507
  25 H :    0.142224
  26 H :    0.130285
  27 H :    0.134338
  28 H :    0.134116
  29 H :    0.126734
  30 C :   -0.276356
  31 C :   -0.255510
  32 C :   -0.259250
  33 C :   -0.255666
  34 C :   -0.281187
  35 H :    0.136519
  36 H :    0.126430
  37 H :    0.126974
  38 H :    0.126906
  39 H :    0.123180
  40 H :    0.133504
  41 H :    0.132653
  42 H :    0.138661
  43 H :    0.121682
  44 H :    0.136246
  45 C :   -0.281971
  46 C :   -0.253727
  47 C :   -0.254854
  48 C :   -0.258349
  49 C :   -0.279399
  50 H :    0.136553
  51 H :    0.132193
  52 H :    0.120044
  53 H :    0.139251
  54 H :    0.133104
  55 H :    0.133781
  56 H :    0.127734
  57 H :    0.134341
  58 H :    0.138729
  59 H :    0.131874
  60 C :   -0.257367
  61 C :   -0.271941
  62 C :   -0.271855
  63 C :   -0.269223
  64 C :   -0.264818
  65 H :    0.125442
  66 H :    0.124328
  67 H :    0.142472
  68 H :    0.130330
  69 H :    0.135171
  70 H :    0.133757
  71 H :    0.146537
  72 H :    0.145486
  73 H :    0.138021
  74 H :    0.130442
  75 C :   -0.250763
  76 C :   -0.265227
  77 C :   -0.271502
  78 C :   -0.287108
  79 C :   -0.266910
  80 H :    0.130846
  81 H :    0.125772
  82 H :    0.133786
  83 H :    0.142706
  84 H :    0.124871
  85 H :    0.140121
  86 H :    0.139886
  87 H :    0.134317
  88 H :    0.141539
  89 H :    0.120416

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.779990  s :     2.779990
      pz      :     1.006015  p :     3.033894
      px      :     1.033480
      py      :     0.994399
      dz2     :     0.099887  d :     0.416379
      dxz     :     0.077215
      dyz     :     0.092556
      dx2y2   :     0.076134
      dxy     :     0.070588
      f0      :     0.008929  f :     0.045236
      f+1     :     0.004881
      f-1     :     0.007282
      f+2     :     0.008681
      f-2     :     0.006664
      f+3     :     0.004805
      f-3     :     0.003993
  1 C s       :     2.778493  s :     2.778493
      pz      :     1.013387  p :     3.032943
      px      :     1.028926
      py      :     0.990630
      dz2     :     0.083200  d :     0.386554
      dxz     :     0.049096
      dyz     :     0.098677
      dx2y2   :     0.083310
      dxy     :     0.072273
      f0      :     0.005430  f :     0.043773
      f+1     :     0.005784
      f-1     :     0.007787
      f+2     :     0.004512
      f-2     :     0.008441
      f+3     :     0.004805
      f-3     :     0.007013
  2 C s       :     2.781606  s :     2.781606
      pz      :     0.999163  p :     3.029467
      px      :     1.029845
      py      :     1.000459
      dz2     :     0.083960  d :     0.395660
      dxz     :     0.089133
      dyz     :     0.077834
      dx2y2   :     0.060090
      dxy     :     0.084643
      f0      :     0.006361  f :     0.042499
      f+1     :     0.004984
      f-1     :     0.008780
      f+2     :     0.007619
      f-2     :     0.004426
      f+3     :     0.005501
      f-3     :     0.004829
  3 C s       :     2.797871  s :     2.797871
      pz      :     1.000245  p :     3.025715
      px      :     1.027550
      py      :     0.997920
      dz2     :     0.084049  d :     0.378739
      dxz     :     0.058274
      dyz     :     0.097292
      dx2y2   :     0.090982
      dxy     :     0.048142
      f0      :     0.007119  f :     0.042216
      f+1     :     0.007146
      f-1     :     0.006560
      f+2     :     0.004060
      f-2     :     0.006913
      f+3     :     0.006558
      f-3     :     0.003861
  4 C s       :     2.789016  s :     2.789016
      pz      :     1.001848  p :     3.031270
      px      :     1.029255
      py      :     1.000167
      dz2     :     0.086156  d :     0.403215
      dxz     :     0.082554
      dyz     :     0.082375
      dx2y2   :     0.070796
      dxy     :     0.081332
      f0      :     0.005979  f :     0.043398
      f+1     :     0.005969
      f-1     :     0.007562
      f+2     :     0.006931
      f-2     :     0.004798
      f+3     :     0.003912
      f-3     :     0.008248
  5 H s       :     0.798901  s :     0.798901
      pz      :     0.017699  p :     0.066164
      px      :     0.031994
      py      :     0.016471
  6 H s       :     0.802421  s :     0.802421
      pz      :     0.013731  p :     0.066664
      px      :     0.019193
      py      :     0.033740
  7 H s       :     0.803934  s :     0.803934
      pz      :     0.031685  p :     0.071888
      px      :     0.019382
      py      :     0.020821
  8 H s       :     0.797424  s :     0.797424
      pz      :     0.015283  p :     0.070155
      px      :     0.036812
      py      :     0.018061
  9 H s       :     0.801987  s :     0.801987
      pz      :     0.023281  p :     0.066296
      px      :     0.027502
      py      :     0.015513
 10 H s       :     0.807809  s :     0.807809
      pz      :     0.018389  p :     0.076179
      px      :     0.025904
      py      :     0.031886
 11 H s       :     0.802838  s :     0.802838
      pz      :     0.014822  p :     0.067833
      px      :     0.037631
      py      :     0.015380
 12 H s       :     0.797277  s :     0.797277
      pz      :     0.022307  p :     0.064868
      px      :     0.016471
      py      :     0.026090
 13 H s       :     0.802894  s :     0.802894
      pz      :     0.016468  p :     0.067668
      px      :     0.031366
      py      :     0.019833
 14 H s       :     0.804953  s :     0.804953
      pz      :     0.030561  p :     0.064590
      px      :     0.020096
      py      :     0.013933
 15 C s       :     2.770400  s :     2.770400
      pz      :     1.020639  p :     3.028689
      px      :     1.012266
      py      :     0.995785
      dz2     :     0.051891  d :     0.412672
      dxz     :     0.085147
      dyz     :     0.095467
      dx2y2   :     0.095122
      dxy     :     0.085044
      f0      :     0.003936  f :     0.047591
      f+1     :     0.007044
      f-1     :     0.006605
      f+2     :     0.006602
      f-2     :     0.004784
      f+3     :     0.008421
      f-3     :     0.010199
 16 C s       :     2.777910  s :     2.777910
      pz      :     1.022904  p :     3.023823
      px      :     1.002947
      py      :     0.997972
      dz2     :     0.045171  d :     0.422831
      dxz     :     0.100920
      dyz     :     0.075594
      dx2y2   :     0.099464
      dxy     :     0.101683
      f0      :     0.004137  f :     0.045865
      f+1     :     0.005333
      f-1     :     0.005460
      f+2     :     0.005688
      f-2     :     0.006094
      f+3     :     0.011527
      f-3     :     0.007627
 17 C s       :     2.798111  s :     2.798111
      pz      :     1.006680  p :     3.016296
      px      :     1.002536
      py      :     1.007080
      dz2     :     0.086485  d :     0.404539
      dxz     :     0.096299
      dyz     :     0.041412
      dx2y2   :     0.105050
      dxy     :     0.075292
      f0      :     0.004822  f :     0.044890
      f+1     :     0.006412
      f-1     :     0.004017
      f+2     :     0.007736
      f-2     :     0.007235
      f+3     :     0.007239
      f-3     :     0.007430
 18 C s       :     2.784603  s :     2.784603
      pz      :     1.014256  p :     3.022254
      px      :     1.005335
      py      :     1.002664
      dz2     :     0.081609  d :     0.409549
      dxz     :     0.055010
      dyz     :     0.092202
      dx2y2   :     0.103265
      dxy     :     0.077462
      f0      :     0.005697  f :     0.046290
      f+1     :     0.004151
      f-1     :     0.007275
      f+2     :     0.006265
      f-2     :     0.006127
      f+3     :     0.007332
      f-3     :     0.009444
 19 C s       :     2.766848  s :     2.766848
      pz      :     1.016253  p :     3.024479
      px      :     1.003205
      py      :     1.005020
      dz2     :     0.075442  d :     0.431704
      dxz     :     0.067336
      dyz     :     0.079654
      dx2y2   :     0.092790
      dxy     :     0.116482
      f0      :     0.005581  f :     0.049409
      f+1     :     0.005742
      f-1     :     0.003687
      f+2     :     0.006561
      f-2     :     0.009379
      f+3     :     0.007622
      f-3     :     0.010838
 20 H s       :     0.801859  s :     0.801859
      pz      :     0.030270  p :     0.066145
      px      :     0.014611
      py      :     0.021263
 21 H s       :     0.806088  s :     0.806088
      pz      :     0.026255  p :     0.070380
      px      :     0.026595
      py      :     0.017530
 22 H s       :     0.799929  s :     0.799929
      pz      :     0.027354  p :     0.067736
      px      :     0.019994
      py      :     0.020388
 23 H s       :     0.803287  s :     0.803287
      pz      :     0.029251  p :     0.063968
      px      :     0.020772
      py      :     0.013945
 24 H s       :     0.799027  s :     0.799027
      pz      :     0.016277  p :     0.063466
      px      :     0.013520
      py      :     0.033669
 25 H s       :     0.802570  s :     0.802570
      pz      :     0.029534  p :     0.055206
      px      :     0.014438
      py      :     0.011234
 26 H s       :     0.804016  s :     0.804016
      pz      :     0.033354  p :     0.065699
      px      :     0.014317
      py      :     0.018028
 27 H s       :     0.799406  s :     0.799406
      pz      :     0.017373  p :     0.066256
      px      :     0.031704
      py      :     0.017179
 28 H s       :     0.802769  s :     0.802769
      pz      :     0.033138  p :     0.063115
      px      :     0.013832
      py      :     0.016145
 29 H s       :     0.800710  s :     0.800710
      pz      :     0.022859  p :     0.072556
      px      :     0.023862
      py      :     0.025834
 30 C s       :     2.767773  s :     2.767773
      pz      :     1.004279  p :     3.040064
      px      :     1.008948
      py      :     1.026836
      dz2     :     0.107102  d :     0.420968
      dxz     :     0.095868
      dyz     :     0.069674
      dx2y2   :     0.102619
      dxy     :     0.045706
      f0      :     0.007381  f :     0.047551
      f+1     :     0.008884
      f-1     :     0.008434
      f+2     :     0.005787
      f-2     :     0.007915
      f+3     :     0.003082
      f-3     :     0.006068
 31 C s       :     2.790312  s :     2.790312
      pz      :     0.994829  p :     3.020875
      px      :     0.992410
      py      :     1.033636
      dz2     :     0.090867  d :     0.401146
      dxz     :     0.082363
      dyz     :     0.081889
      dx2y2   :     0.059197
      dxy     :     0.086831
      f0      :     0.007907  f :     0.043178
      f+1     :     0.008205
      f-1     :     0.005699
      f+2     :     0.006960
      f-2     :     0.003521
      f+3     :     0.006613
      f-3     :     0.004273
 32 C s       :     2.788284  s :     2.788284
      pz      :     0.999379  p :     3.031912
      px      :     0.997038
      py      :     1.035495
      dz2     :     0.074375  d :     0.395769
      dxz     :     0.089538
      dyz     :     0.102174
      dx2y2   :     0.067201
      dxy     :     0.062481
      f0      :     0.009690  f :     0.043284
      f+1     :     0.007082
      f-1     :     0.004579
      f+2     :     0.005994
      f-2     :     0.005137
      f+3     :     0.005058
      f-3     :     0.005745
 33 C s       :     2.792306  s :     2.792306
      pz      :     0.997141  p :     3.031516
      px      :     1.001520
      py      :     1.032855
      dz2     :     0.103592  d :     0.388572
      dxz     :     0.094617
      dyz     :     0.060659
      dx2y2   :     0.066891
      dxy     :     0.062813
      f0      :     0.006283  f :     0.043272
      f+1     :     0.009083
      f-1     :     0.007981
      f+2     :     0.006221
      f-2     :     0.005775
      f+3     :     0.002383
      f-3     :     0.005546
 34 C s       :     2.772556  s :     2.772556
      pz      :     1.001684  p :     3.040798
      px      :     1.007758
      py      :     1.031355
      dz2     :     0.066306  d :     0.421582
      dxz     :     0.101997
      dyz     :     0.099852
      dx2y2   :     0.077982
      dxy     :     0.075444
      f0      :     0.006265  f :     0.046251
      f+1     :     0.010665
      f-1     :     0.004138
      f+2     :     0.006388
      f-2     :     0.006474
      f+3     :     0.008174
      f-3     :     0.004148
 35 H s       :     0.798356  s :     0.798356
      pz      :     0.016754  p :     0.065125
      px      :     0.031317
      py      :     0.017053
 36 H s       :     0.802157  s :     0.802157
      pz      :     0.016602  p :     0.071414
      px      :     0.015935
      py      :     0.038877
 37 H s       :     0.807221  s :     0.807221
      pz      :     0.026637  p :     0.065804
      px      :     0.015330
      py      :     0.023837
 38 H s       :     0.806351  s :     0.806351
      pz      :     0.015189  p :     0.066743
      px      :     0.022111
      py      :     0.029442
 39 H s       :     0.806826  s :     0.806826
      pz      :     0.022483  p :     0.069994
      px      :     0.019766
      py      :     0.027746
 40 H s       :     0.801781  s :     0.801781
      pz      :     0.019670  p :     0.064715
      px      :     0.015018
      py      :     0.030026
 41 H s       :     0.803076  s :     0.803076
      pz      :     0.014096  p :     0.064271
      px      :     0.029705
      py      :     0.020469
 42 H s       :     0.796697  s :     0.796697
      pz      :     0.014786  p :     0.064642
      px      :     0.014097
      py      :     0.035759
 43 H s       :     0.803990  s :     0.803990
      pz      :     0.027635  p :     0.074327
      px      :     0.019216
      py      :     0.027477
 44 H s       :     0.800639  s :     0.800639
      pz      :     0.019904  p :     0.063115
      px      :     0.015867
      py      :     0.027345
 45 C s       :     2.754576  s :     2.754576
      pz      :     1.016463  p :     3.020693
      px      :     1.012907
      py      :     0.991323
      dz2     :     0.103797  d :     0.454203
      dxz     :     0.103387
      dyz     :     0.093283
      dx2y2   :     0.060151
      dxy     :     0.093584
      f0      :     0.010385  f :     0.052499
      f+1     :     0.006146
      f-1     :     0.011272
      f+2     :     0.008276
      f-2     :     0.005357
      f+3     :     0.005598
      f-3     :     0.005465
 46 C s       :     2.772529  s :     2.772529
      pz      :     1.001507  p :     3.025447
      px      :     1.029048
      py      :     0.994892
      dz2     :     0.110269  d :     0.409690
      dxz     :     0.035076
      dyz     :     0.077158
      dx2y2   :     0.108881
      dxy     :     0.078305
      f0      :     0.005096  f :     0.046061
      f+1     :     0.005743
      f-1     :     0.006996
      f+2     :     0.005295
      f-2     :     0.008745
      f+3     :     0.007463
      f-3     :     0.006724
 47 C s       :     2.779449  s :     2.779449
      pz      :     1.008308  p :     3.024248
      px      :     1.017431
      py      :     0.998509
      dz2     :     0.081822  d :     0.405218
      dxz     :     0.079831
      dyz     :     0.094096
      dx2y2   :     0.049255
      dxy     :     0.100214
      f0      :     0.008646  f :     0.045939
      f+1     :     0.004054
      f-1     :     0.007914
      f+2     :     0.007432
      f-2     :     0.006448
      f+3     :     0.004445
      f-3     :     0.007000
 48 C s       :     2.783758  s :     2.783758
      pz      :     1.012214  p :     3.024455
      px      :     1.018580
      py      :     0.993661
      dz2     :     0.087600  d :     0.404994
      dxz     :     0.055434
      dyz     :     0.097398
      dx2y2   :     0.088339
      dxy     :     0.076222
      f0      :     0.005714  f :     0.045142
      f+1     :     0.006665
      f-1     :     0.007121
      f+2     :     0.007098
      f-2     :     0.006257
      f+3     :     0.006996
      f-3     :     0.005292
 49 C s       :     2.768808  s :     2.768808
      pz      :     1.019298  p :     3.015615
      px      :     1.009001
      py      :     0.987315
      dz2     :     0.087000  d :     0.444107
      dxz     :     0.103388
      dyz     :     0.098665
      dx2y2   :     0.071259
      dxy     :     0.083795
      f0      :     0.009917  f :     0.050870
      f+1     :     0.006471
      f-1     :     0.008554
      f+2     :     0.008089
      f-2     :     0.006265
      f+3     :     0.005435
      f-3     :     0.006139
 50 H s       :     0.800088  s :     0.800088
      pz      :     0.020676  p :     0.063359
      px      :     0.026761
      py      :     0.015921
 51 H s       :     0.796046  s :     0.796046
      pz      :     0.018543  p :     0.071762
      px      :     0.023844
      py      :     0.029374
 52 H s       :     0.806338  s :     0.806338
      pz      :     0.018043  p :     0.073617
      px      :     0.039085
      py      :     0.016489
 53 H s       :     0.798836  s :     0.798836
      pz      :     0.033242  p :     0.061913
      px      :     0.015307
      py      :     0.013364
 54 H s       :     0.801475  s :     0.801475
      pz      :     0.016117  p :     0.065420
      px      :     0.027559
      py      :     0.021745
 55 H s       :     0.800755  s :     0.800755
      pz      :     0.021734  p :     0.065464
      px      :     0.023798
      py      :     0.019931
 56 H s       :     0.803592  s :     0.803592
      pz      :     0.029949  p :     0.068674
      px      :     0.019879
      py      :     0.018847
 57 H s       :     0.803959  s :     0.803959
      pz      :     0.013062  p :     0.061700
      px      :     0.033873
      py      :     0.014765
 58 H s       :     0.799010  s :     0.799010
      pz      :     0.022372  p :     0.062261
      px      :     0.024701
      py      :     0.015188
 59 H s       :     0.804302  s :     0.804302
      pz      :     0.015219  p :     0.063824
      px      :     0.030722
      py      :     0.017884
 60 C s       :     2.791016  s :     2.791016
      pz      :     1.009739  p :     3.026760
      px      :     1.005487
      py      :     1.011535
      dz2     :     0.081321  d :     0.396523
      dxz     :     0.106158
      dyz     :     0.058712
      dx2y2   :     0.091726
      dxy     :     0.058605
      f0      :     0.006328  f :     0.043068
      f+1     :     0.005565
      f-1     :     0.007908
      f+2     :     0.006648
      f-2     :     0.006407
      f+3     :     0.005653
      f-3     :     0.004558
 61 C s       :     2.789485  s :     2.789485
      pz      :     0.999667  p :     3.024977
      px      :     1.013265
      py      :     1.012045
      dz2     :     0.088035  d :     0.411265
      dxz     :     0.062733
      dyz     :     0.104261
      dx2y2   :     0.094958
      dxy     :     0.061278
      f0      :     0.007519  f :     0.046215
      f+1     :     0.007857
      f-1     :     0.006335
      f+2     :     0.006098
      f-2     :     0.006688
      f+3     :     0.005157
      f-3     :     0.006560
 62 C s       :     2.776757  s :     2.776757
      pz      :     0.994058  p :     3.025352
      px      :     1.013731
      py      :     1.017562
      dz2     :     0.078775  d :     0.423661
      dxz     :     0.105759
      dyz     :     0.081604
      dx2y2   :     0.068976
      dxy     :     0.088546
      f0      :     0.006472  f :     0.046086
      f+1     :     0.007750
      f-1     :     0.005554
      f+2     :     0.006774
      f-2     :     0.006918
      f+3     :     0.006712
      f-3     :     0.005906
 63 C s       :     2.772443  s :     2.772443
      pz      :     1.007217  p :     3.028326
      px      :     1.008152
      py      :     1.012957
      dz2     :     0.091028  d :     0.420011
      dxz     :     0.087735
      dyz     :     0.098897
      dx2y2   :     0.096025
      dxy     :     0.046325
      f0      :     0.010036  f :     0.048443
      f+1     :     0.004801
      f-1     :     0.007059
      f+2     :     0.007069
      f-2     :     0.009422
      f+3     :     0.005924
      f-3     :     0.004132
 64 C s       :     2.787037  s :     2.787037
      pz      :     1.016168  p :     3.026009
      px      :     1.002021
      py      :     1.007820
      dz2     :     0.112624  d :     0.406591
      dxz     :     0.053476
      dyz     :     0.070769
      dx2y2   :     0.065691
      dxy     :     0.104030
      f0      :     0.005810  f :     0.045180
      f+1     :     0.006207
      f-1     :     0.007127
      f+2     :     0.005360
      f-2     :     0.008268
      f+3     :     0.004779
      f-3     :     0.007629
 65 H s       :     0.804455  s :     0.804455
      pz      :     0.024836  p :     0.070102
      px      :     0.029335
      py      :     0.015931
 66 H s       :     0.808040  s :     0.808040
      pz      :     0.015271  p :     0.067632
      px      :     0.015571
      py      :     0.036790
 67 H s       :     0.800565  s :     0.800565
      pz      :     0.023267  p :     0.056963
      px      :     0.011372
      py      :     0.022324
 68 H s       :     0.804213  s :     0.804213
      pz      :     0.015314  p :     0.065457
      px      :     0.035175
      py      :     0.014968
 69 H s       :     0.800815  s :     0.800815
      pz      :     0.028088  p :     0.064014
      px      :     0.020317
      py      :     0.015610
 70 H s       :     0.798591  s :     0.798591
      pz      :     0.017849  p :     0.067652
      px      :     0.022436
      py      :     0.027367
 71 H s       :     0.789934  s :     0.789934
      pz      :     0.017005  p :     0.063529
      px      :     0.032479
      py      :     0.014045
 72 H s       :     0.788409  s :     0.788409
      pz      :     0.017532  p :     0.066105
      px      :     0.015260
      py      :     0.033313
 73 H s       :     0.801866  s :     0.801866
      pz      :     0.012615  p :     0.060112
      px      :     0.027009
      py      :     0.020488
 74 H s       :     0.799860  s :     0.799860
      pz      :     0.036545  p :     0.069697
      px      :     0.018061
      py      :     0.015091
 75 C s       :     2.781143  s :     2.781143
      pz      :     1.002817  p :     3.024668
      px      :     1.004105
      py      :     1.017746
      dz2     :     0.075225  d :     0.401041
      dxz     :     0.087244
      dyz     :     0.103862
      dx2y2   :     0.059135
      dxy     :     0.075574
      f0      :     0.009607  f :     0.043911
      f+1     :     0.006657
      f-1     :     0.004854
      f+2     :     0.006322
      f-2     :     0.006069
      f+3     :     0.005941
      f-3     :     0.004462
 76 C s       :     2.782252  s :     2.782252
      pz      :     1.003151  p :     3.026875
      px      :     1.017858
      py      :     1.005866
      dz2     :     0.102322  d :     0.408170
      dxz     :     0.093592
      dyz     :     0.071629
      dx2y2   :     0.085240
      dxy     :     0.055387
      f0      :     0.006902  f :     0.047930
      f+1     :     0.008723
      f-1     :     0.008416
      f+2     :     0.006111
      f-2     :     0.009041
      f+3     :     0.002827
      f-3     :     0.005911
 77 C s       :     2.770998  s :     2.770998
      pz      :     1.002399  p :     3.014972
      px      :     1.000109
      py      :     1.012465
      dz2     :     0.105990  d :     0.437247
      dxz     :     0.084771
      dyz     :     0.064651
      dx2y2   :     0.071853
      dxy     :     0.109983
      f0      :     0.004695  f :     0.048284
      f+1     :     0.009609
      f-1     :     0.007008
      f+2     :     0.006299
      f-2     :     0.006394
      f+3     :     0.008216
      f-3     :     0.006064
 78 C s       :     2.770331  s :     2.770331
      pz      :     1.018791  p :     3.013365
      px      :     0.998395
      py      :     0.996179
      dz2     :     0.108426  d :     0.451653
      dxz     :     0.092094
      dyz     :     0.103923
      dx2y2   :     0.099790
      dxy     :     0.047421
      f0      :     0.007745  f :     0.051759
      f+1     :     0.011645
      f-1     :     0.010570
      f+2     :     0.005556
      f-2     :     0.007093
      f+3     :     0.005479
      f-3     :     0.003671
 79 C s       :     2.767771  s :     2.767771
      pz      :     1.021525  p :     3.022091
      px      :     1.000558
      py      :     1.000008
      dz2     :     0.086705  d :     0.428035
      dxz     :     0.096076
      dyz     :     0.105541
      dx2y2   :     0.072770
      dxy     :     0.066943
      f0      :     0.010723  f :     0.049012
      f+1     :     0.009279
      f-1     :     0.007550
      f+2     :     0.006150
      f-2     :     0.004988
      f+3     :     0.004936
      f-3     :     0.005386
 80 H s       :     0.802827  s :     0.802827
      pz      :     0.022386  p :     0.066327
      px      :     0.014910
      py      :     0.029031
 81 H s       :     0.805439  s :     0.805439
      pz      :     0.019872  p :     0.068789
      px      :     0.024741
      py      :     0.024175
 82 H s       :     0.798640  s :     0.798640
      pz      :     0.016913  p :     0.067573
      px      :     0.030083
      py      :     0.020578
 83 H s       :     0.798349  s :     0.798349
      pz      :     0.012478  p :     0.058945
      px      :     0.012210
      py      :     0.034257
 84 H s       :     0.804601  s :     0.804601
      pz      :     0.034031  p :     0.070528
      px      :     0.018716
      py      :     0.017780
 85 H s       :     0.797801  s :     0.797801
      pz      :     0.014095  p :     0.062078
      px      :     0.022234
      py      :     0.025749
 86 H s       :     0.806402  s :     0.806402
      pz      :     0.012796  p :     0.053712
      px      :     0.013661
      py      :     0.027254
 87 H s       :     0.800891  s :     0.800891
      pz      :     0.014840  p :     0.064792
      px      :     0.035841
      py      :     0.014110
 88 H s       :     0.802349  s :     0.802349
      pz      :     0.016444  p :     0.056113
      px      :     0.011748
      py      :     0.027921
 89 H s       :     0.803094  s :     0.803094
      pz      :     0.021436  p :     0.076490
      px      :     0.031658
      py      :     0.023397


                      *****************************
                      * 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      6.2541     6.0000    -0.2541     3.9867     3.6611     0.3255
  1 C      6.1610     6.0000    -0.1610     3.9961     3.6829     0.3132
  2 C      6.2106     6.0000    -0.2106     4.0189     3.6982     0.3208
  3 C      6.2024     6.0000    -0.2024     3.9875     3.6620     0.3255
  4 C      6.2140     6.0000    -0.2140     3.9403     3.6125     0.3278
  5 H      0.9012     1.0000     0.0988     0.9822     0.9274     0.0548
  6 H      0.8911     1.0000     0.1089     0.9875     0.9345     0.0530
  7 H      0.8746     1.0000     0.1254     0.9757     0.9285     0.0473
  8 H      0.9079     1.0000     0.0921     0.9992     0.9486     0.0506
  9 H      0.9281     1.0000     0.0719     0.9985     0.9426     0.0559
 10 H      0.8810     1.0000     0.1190     0.9782     0.9307     0.0475
 11 H      0.8868     1.0000     0.1132     0.9777     0.9281     0.0497
 12 H      0.8827     1.0000     0.1173     0.9834     0.9313     0.0521
 13 H      0.8955     1.0000     0.1045     0.9841     0.9320     0.0521
 14 H      0.9203     1.0000     0.0797     1.0018     0.9442     0.0576
 15 C      6.2155     6.0000    -0.2155     3.9948     3.6826     0.3122
 16 C      6.2116     6.0000    -0.2116     3.9816     3.6654     0.3162
 17 C      6.2175     6.0000    -0.2175     3.9961     3.6752     0.3210
 18 C      6.2235     6.0000    -0.2235     3.9819     3.6641     0.3178
 19 C      6.2166     6.0000    -0.2166     3.9532     3.6411     0.3121
 20 H      0.8924     1.0000     0.1076     0.9785     0.9287     0.0498
 21 H      0.8895     1.0000     0.1105     0.9845     0.9356     0.0490
 22 H      0.8955     1.0000     0.1045     0.9817     0.9308     0.0509
 23 H      0.8868     1.0000     0.1132     0.9774     0.9265     0.0509
 24 H      0.8845     1.0000     0.1155     0.9807     0.9294     0.0514
 25 H      0.8907     1.0000     0.1093     0.9773     0.9230     0.0542
 26 H      0.8912     1.0000     0.1088     0.9798     0.9293     0.0505
 27 H      0.8934     1.0000     0.1066     0.9799     0.9290     0.0509
 28 H      0.8895     1.0000     0.1105     0.9774     0.9261     0.0513
 29 H      0.8978     1.0000     0.1022     0.9808     0.9317     0.0491
 30 C      6.2201     6.0000    -0.2201     3.9495     3.6316     0.3179
 31 C      6.2264     6.0000    -0.2264     3.9643     3.6387     0.3255
 32 C      6.2428     6.0000    -0.2428     3.9963     3.6742     0.3221
 33 C      6.1971     6.0000    -0.1971     3.9905     3.6685     0.3221
 34 C      6.3082     6.0000    -0.3082     4.0093     3.6844     0.3249
 35 H      0.8813     1.0000     0.1187     0.9781     0.9282     0.0499
 36 H      0.8841     1.0000     0.1159     0.9798     0.9302     0.0496
 37 H      0.8839     1.0000     0.1161     0.9776     0.9265     0.0510
 38 H      0.8873     1.0000     0.1127     0.9743     0.9239     0.0503
 39 H      0.8819     1.0000     0.1181     0.9787     0.9291     0.0496
 40 H      0.8828     1.0000     0.1172     0.9727     0.9216     0.0512
 41 H      0.8661     1.0000     0.1339     0.9752     0.9258     0.0494
 42 H      0.8862     1.0000     0.1138     0.9764     0.9256     0.0508
 43 H      0.8680     1.0000     0.1320     0.9661     0.9184     0.0478
 44 H      0.8754     1.0000     0.1246     0.9672     0.9167     0.0505
 45 C      6.1875     6.0000    -0.1875     3.9773     3.6728     0.3045
 46 C      6.2478     6.0000    -0.2478     4.0068     3.6921     0.3148
 47 C      6.1925     6.0000    -0.1925     3.9938     3.6820     0.3118
 48 C      6.2483     6.0000    -0.2483     3.9965     3.6769     0.3196
 49 C      6.2066     6.0000    -0.2066     3.9648     3.6522     0.3126
 50 H      0.8964     1.0000     0.1036     0.9767     0.9257     0.0510
 51 H      0.8963     1.0000     0.1037     0.9809     0.9318     0.0491
 52 H      0.8809     1.0000     0.1191     0.9765     0.9288     0.0477
 53 H      0.8934     1.0000     0.1066     0.9760     0.9233     0.0527
 54 H      0.8912     1.0000     0.1088     0.9808     0.9304     0.0504
 55 H      0.8867     1.0000     0.1133     0.9768     0.9267     0.0501
 56 H      0.8889     1.0000     0.1111     0.9771     0.9273     0.0499
 57 H      0.8869     1.0000     0.1131     0.9769     0.9249     0.0520
 58 H      0.9005     1.0000     0.0995     0.9767     0.9245     0.0522
 59 H      0.8945     1.0000     0.1055     0.9815     0.9299     0.0516
 60 C      6.2487     6.0000    -0.2487     3.9484     3.6186     0.3298
 61 C      6.2268     6.0000    -0.2268     3.9753     3.6525     0.3227
 62 C      6.2565     6.0000    -0.2565     4.0292     3.7044     0.3248
 63 C      6.1374     6.0000    -0.1374     3.9834     3.6730     0.3104
 64 C      6.2029     6.0000    -0.2029     4.0050     3.6798     0.3253
 65 H      0.9049     1.0000     0.0951     0.9922     0.9394     0.0528
 66 H      0.8846     1.0000     0.1154     0.9752     0.9243     0.0510
 67 H      0.8876     1.0000     0.1124     0.9743     0.9200     0.0543
 68 H      0.8813     1.0000     0.1187     0.9779     0.9269     0.0509
 69 H      0.8809     1.0000     0.1191     0.9702     0.9189     0.0513
 70 H      0.8989     1.0000     0.1011     0.9887     0.9362     0.0525
 71 H      0.8929     1.0000     0.1071     0.9806     0.9293     0.0513
 72 H      0.9172     1.0000     0.0828     1.0062     0.9515     0.0547
 73 H      0.8821     1.0000     0.1179     0.9721     0.9198     0.0523
 74 H      0.9047     1.0000     0.0953     0.9957     0.9424     0.0534
 75 C      6.2340     6.0000    -0.2340     4.0003     3.6804     0.3199
 76 C      6.1858     6.0000    -0.1858     3.9909     3.6743     0.3166
 77 C      6.2184     6.0000    -0.2184     3.9756     3.6584     0.3173
 78 C      6.1970     6.0000    -0.1970     3.9660     3.6513     0.3147
 79 C      6.2345     6.0000    -0.2345     4.0125     3.6966     0.3159
 80 H      0.8866     1.0000     0.1134     0.9761     0.9256     0.0506
 81 H      0.8896     1.0000     0.1104     0.9810     0.9299     0.0511
 82 H      0.9073     1.0000     0.0927     0.9958     0.9435     0.0523
 83 H      0.8795     1.0000     0.1205     0.9725     0.9212     0.0513
 84 H      0.8830     1.0000     0.1170     0.9811     0.9328     0.0483
 85 H      0.9027     1.0000     0.0973     0.9751     0.9218     0.0533
 86 H      0.9131     1.0000     0.0869     0.9818     0.9239     0.0579
 87 H      0.8836     1.0000     0.1164     0.9776     0.9280     0.0496
 88 H      0.8891     1.0000     0.1109     0.9728     0.9186     0.0542
 89 H      0.8910     1.0000     0.1090     0.9832     0.9362     0.0470

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9103 B(  0-C ,  4-C ) :   0.9011 B(  0-C ,  5-H ) :   0.9468 
B(  0-C ,  6-H ) :   0.9305 B(  1-C ,  2-C ) :   0.9177 B(  1-C ,  7-H ) :   0.9359 
B(  1-C ,  8-H ) :   0.9470 B(  2-C ,  3-C ) :   0.9134 B(  2-C ,  9-H ) :   0.9477 
B(  2-C , 10-H ) :   0.9474 B(  3-C ,  4-C ) :   0.9041 B(  3-C , 11-H ) :   0.9406 
B(  3-C , 12-H ) :   0.9325 B(  4-C , 13-H ) :   0.9438 B(  4-C , 14-H ) :   0.9324 
B( 15-C , 16-C ) :   0.9174 B( 15-C , 19-C ) :   0.9111 B( 15-C , 20-H ) :   0.9354 
B( 15-C , 21-H ) :   0.9411 B( 16-C , 17-C ) :   0.9248 B( 16-C , 22-H ) :   0.9392 
B( 16-C , 23-H ) :   0.9294 B( 17-C , 18-C ) :   0.9213 B( 17-C , 24-H ) :   0.9341 
B( 17-C , 25-H ) :   0.9251 B( 18-C , 19-C ) :   0.9010 B( 18-C , 26-H ) :   0.9360 
B( 18-C , 27-H ) :   0.9409 B( 19-C , 28-H ) :   0.9342 B( 19-C , 29-H ) :   0.9520 
B( 30-C , 31-C ) :   0.9024 B( 30-C , 34-C ) :   0.9093 B( 30-C , 35-H ) :   0.9372 
B( 30-C , 36-H ) :   0.9374 B( 31-C , 32-C ) :   0.9076 B( 31-C , 37-H ) :   0.9393 
B( 31-C , 38-H ) :   0.9365 B( 32-C , 33-C ) :   0.9317 B( 32-C , 39-H ) :   0.9359 
B( 32-C , 40-H ) :   0.9365 B( 33-C , 34-C ) :   0.9057 B( 33-C , 41-H ) :   0.9327 
B( 33-C , 42-H ) :   0.9348 B( 34-C , 43-H ) :   0.9493 B( 34-C , 44-H ) :   0.9283 
B( 45-C , 46-C ) :   0.9200 B( 45-C , 49-C ) :   0.9221 B( 45-C , 50-H ) :   0.9383 
B( 45-C , 51-H ) :   0.9442 B( 46-C , 47-C ) :   0.9202 B( 46-C , 52-H ) :   0.9401 
B( 46-C , 53-H ) :   0.9360 B( 47-C , 48-C ) :   0.9246 B( 47-C , 54-H ) :   0.9397 
B( 47-C , 55-H ) :   0.9389 B( 48-C , 49-C ) :   0.9099 B( 48-C , 56-H ) :   0.9406 
B( 48-C , 57-H ) :   0.9323 B( 49-C , 58-H ) :   0.9391 B( 49-C , 59-H ) :   0.9298 
B( 60-C , 61-C ) :   0.9020 B( 60-C , 64-C ) :   0.8804 B( 60-C , 65-H ) :   0.9494 
B( 60-C , 66-H ) :   0.9306 B( 61-C , 62-C ) :   0.9349 B( 61-C , 67-H ) :   0.9238 
B( 61-C , 68-H ) :   0.9373 B( 62-C , 63-C ) :   0.9068 B( 62-C , 69-H ) :   0.9336 
B( 62-C , 70-H ) :   0.9419 B( 63-C , 64-C ) :   0.9445 B( 63-C , 71-H ) :   0.9327 
B( 63-C , 72-H ) :   0.9354 B( 64-C , 73-H ) :   0.9263 B( 64-C , 74-H ) :   0.9441 
B( 75-C , 76-C ) :   0.9260 B( 75-C , 79-C ) :   0.9169 B( 75-C , 80-H ) :   0.9340 
B( 75-C , 81-H ) :   0.9405 B( 76-C , 77-C ) :   0.9081 B( 76-C , 82-H ) :   0.9398 
B( 76-C , 83-H ) :   0.9227 B( 77-C , 78-C ) :   0.9165 B( 77-C , 84-H ) :   0.9382 
B( 77-C , 85-H ) :   0.9325 B( 78-C , 79-C ) :   0.9260 B( 78-C , 86-H ) :   0.9229 
B( 78-C , 87-H ) :   0.9367 B( 79-C , 88-H ) :   0.9252 B( 79-C , 89-H ) :   0.9468 



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

Total time                : 1803.370 sec
Integral trafo            :   18.252 sec (  1.0%)
FC preparation            :   39.560 sec (  2.2%)
I/O of integrals          :    0.579 sec (  0.0%)
K(i,j) Operators          :  100.033 sec (  5.5%)
T(i,j) pair energies      :    8.432 sec (  0.5%)
V-calculation             :    0.130 sec (  0.0%)
V**(-1/2)                 :    0.904 sec (  0.1%)
Gamma(ia|P)               :   91.920 sec (  5.1%)
Gamma-Trafo               :    6.775 sec (  0.4%)
D(virtual)                :    2.748 sec (  0.2%)
D(internal)               :  268.445 sec ( 14.9%)
W(virtual)                :    5.492 sec (  0.3%)
W(internal)               :  584.858 sec ( 32.4%)
L(virtual)                :   89.416 sec (  5.0%)
L(internal)               :    3.330 sec (  0.2%)
G(D)                      :   22.845 sec (  1.3%)
G(Z)                      :   23.819 sec (  1.3%)
Z-Vector Solution         :   58.610 sec (  3.3%)
3-Index Derivative        :  122.877 sec (  6.8%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   24.524 sec (  1.4%)
Separable Gradient (COSX) :  186.356 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.290571624 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.03106595  -0.01092764   0.02583111
  1:   0.01967606   0.02135617   0.04588153
  2:   0.04354182  -0.03179797  -0.00654711
  3:  -0.03467744  -0.02288477  -0.00447904
  4:   0.01495577   0.01515658   0.00679976
  5:  -0.00203731   0.00989487  -0.00460370
  6:   0.01520739   0.01252383  -0.01302202
  7:   0.00639854  -0.00281848  -0.02435563
  8:  -0.01504626  -0.00888028  -0.00647930
  9:  -0.00158045  -0.00508740   0.00086597
 10:  -0.03081379   0.02982185   0.00057585
 11:   0.00436159   0.01213353   0.00070689
 12:   0.01348944  -0.01189978  -0.01116454
 13:   0.00239644  -0.00701514   0.00216802
 14:  -0.00176705  -0.00102752  -0.01467013
 15:   0.00910588  -0.02669128  -0.01456333
 16:  -0.00670315  -0.00442588  -0.01195800
 17:   0.03354656   0.01272603  -0.00529829
 18:  -0.01058055   0.01323299  -0.00329971
 19:  -0.01041289   0.00043805   0.01869927
 20:  -0.00130577   0.00564143  -0.00151806
 21:  -0.01516781   0.00715896   0.00666491
 22:  -0.00610186  -0.00254805   0.00891989
 23:   0.00192039   0.00021014   0.00371030
 24:  -0.00867185   0.00515891  -0.01718342
 25:  -0.01810098  -0.00898763   0.03179874
 26:   0.00563563  -0.00773372  -0.00472846
 27:   0.00777998  -0.01722435   0.00550647
 28:   0.00582635  -0.00484387  -0.00575938
 29:   0.01366858   0.02817688  -0.01101532
 30:   0.01218630   0.02122390   0.02522284
 31:  -0.01440584   0.00026401  -0.00267616
 32:   0.03567546   0.00478226  -0.00191923
 33:   0.01631600   0.01338082   0.00577745
 34:  -0.00974850   0.02196315   0.00864510
 35:   0.00142957  -0.00257965   0.00091267
 36:  -0.00634011  -0.02073324  -0.00832430
 37:   0.00752713  -0.00199206  -0.00762242
 38:  -0.00236087   0.00530199   0.00223094
 39:  -0.01259080  -0.01076475   0.00185660
 40:  -0.01299389  -0.00200642  -0.00829522
 41:   0.00807039   0.00790990   0.00616976
 42:  -0.00860946  -0.00770741  -0.00867108
 43:  -0.01213204  -0.02286629  -0.02272360
 44:  -0.00289759  -0.00270199   0.01020699
 45:   0.01098415   0.00498726  -0.02726752
 46:   0.04405115   0.00766270  -0.02550247
 47:  -0.00476040   0.00617749  -0.00251030
 48:   0.01477814   0.00226329  -0.00525416
 49:   0.00764777  -0.02478878   0.04544433
 50:  -0.00220949  -0.00294218  -0.00088148
 51:  -0.02169885   0.02507909  -0.01191510
 52:  -0.03318766  -0.00242526   0.01289359
 53:  -0.00006675  -0.00753483   0.01081080
 54:   0.00315208  -0.00491632  -0.00158959
 55:  -0.00492812  -0.00220243  -0.00280007
 56:  -0.00107657  -0.00121117   0.01375211
 57:  -0.01468056   0.00462853  -0.00229380
 58:   0.00812296  -0.00422639  -0.00014019
 59:  -0.00621176  -0.00036356  -0.00287947
 60:  -0.00346473   0.00616256   0.01161085
 61:  -0.02044794  -0.03002915   0.01357480
 62:   0.00629672   0.01027281   0.01765083
 63:  -0.00784935   0.00636831   0.01010855
 64:   0.01936305  -0.06611247  -0.00671194
 65:   0.00334244  -0.00293723  -0.01535005
 66:  -0.00746557   0.00161541  -0.00294172
 67:   0.00901194   0.01829574  -0.02501060
 68:  -0.00320241   0.00715201   0.01149190
 69:   0.00091772  -0.00991295  -0.00884610
 70:  -0.00006532   0.00916007  -0.00960635
 71:   0.00412377   0.01871083  -0.00469570
 72:  -0.00797202  -0.00561717   0.00560824
 73:   0.01380602   0.01776536   0.00457639
 74:  -0.00917698   0.01779217   0.00091789
 75:   0.01460663  -0.00178730  -0.01308815
 76:   0.01082242   0.00982434   0.00411476
 77:   0.03812357  -0.03321690  -0.00224924
 78:  -0.02768610   0.05364294   0.04678310
 79:  -0.05301691   0.02745640  -0.02835077
 80:   0.00814004   0.00196460  -0.00557107
 81:  -0.01685281   0.00035457   0.00352844
 82:  -0.00476494  -0.01463031  -0.00231820
 83:  -0.01220513   0.02582600  -0.01156169
 84:  -0.00125708   0.00834653   0.02134721
 85:  -0.00955632   0.00383813   0.00676198
 86:   0.01611442  -0.02702127  -0.01580011
 87:  -0.00208575  -0.00161471   0.00786814
 88:   0.00329891  -0.02837420   0.01335433
 89:   0.03643190  -0.02547963  -0.02547709

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.263487
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.290571623726
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (41.284775, 42.702360 36.911322)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.83419       0.09588       0.68196
Nuclear contribution   :     -0.79531      -0.18477      -0.68284
                        -----------------------------------------
Total Dipole Moment    :      0.03889      -0.08889      -0.00088
                        -----------------------------------------
Magnitude (a.u.)       :      0.09702
Magnitude (Debye)      :      0.24662



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002874     0.002271     0.002017 
Rotational constants in MHz :    86.149405    68.097098    60.469911 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.005812     0.051762    -0.081858 
x,y,z [Debye]:     0.014774     0.131568    -0.208066 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (41.284775, 42.702360 36.911322)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.83260       0.09510       0.68090
Nuclear contribution   :     -0.79531      -0.18477      -0.68284
                        -----------------------------------------
Total Dipole Moment    :      0.03730      -0.08967      -0.00194
                        -----------------------------------------
Magnitude (a.u.)       :      0.09713
Magnitude (Debye)      :      0.24689



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002874     0.002271     0.002017 
Rotational constants in MHz :    86.149405    68.097098    60.469911 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.005052     0.050218    -0.082991 
x,y,z [Debye]:     0.012840     0.127643    -0.210946 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (41.284775, 42.702360 36.911322)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.81239       0.08942       0.65418
Nuclear contribution   :     -0.79531      -0.18477      -0.68284
                        -----------------------------------------
Total Dipole Moment    :      0.01709      -0.09534      -0.02866
                        -----------------------------------------
Magnitude (a.u.)       :      0.10101
Magnitude (Debye)      :      0.25675



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002874     0.002271     0.002017 
Rotational constants in MHz :    86.149405    68.097098    60.469911 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.018253     0.028671    -0.095122 
x,y,z [Debye]:    -0.046396     0.072875    -0.241782 

 

Timings for individual modules:

Sum of individual times         ...     2060.548 sec (=  34.342 min)
GTO integral calculation        ...        8.603 sec (=   0.143 min)   0.4 %
SCF iterations                  ...      245.027 sec (=   4.084 min)  11.9 %
MP2 module                      ...     1806.918 sec (=  30.115 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 27 seconds 40 msec
