
                                 *****************
                                 * 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  22.82  16.32  18.82  #1
| 14>   C  23.35  15.26  17.82  #2
| 15>   C  22.16  14.43  17.33  #3
| 16>   C  20.93  14.64  18.2  #4
| 17>   C  21.26  15.93  19.03  #5
| 18>   H  22.91  17.39  18.46  #6
| 19>   H  23.4  16.16  19.72  #7
| 20>   H  24.06  14.6  18.34  #8
| 21>   H  23.79  15.78  16.93  #9
| 22>   H  22.36  13.36  17.23  #10
| 23>   H  22  14.8  16.3  #11
| 24>   H  20.61  13.75  18.84  #12
| 25>   H  20.06  14.89  17.62  #13
| 26>   H  21.03  15.74  20.11  #14
| 27>   H  20.67  16.76  18.75  #15
| 28>   C  22.68  19.14  20.57  #16
| 29>   C  24.21  19.14  20.69  #17
| 30>   C  24.48  20.02  21.85  #18
| 31>   C  23.22  20.67  22.4  #19
| 32>   C  22.07  20.22  21.47  #20
| 33>   H  22.28  18.15  20.71  #21
| 34>   H  22.41  19.37  19.59  #22
| 35>   H  24.69  19.46  19.72  #23
| 36>   H  24.58  18.11  20.74  #24
| 37>   H  25.12  20.85  21.53  #25
| 38>   H  25.02  19.52  22.66  #26
| 39>   H  23.26  21.62  22.82  #27
| 40>   H  23.08  20.15  23.39  #28
| 41>   H  21.84  21.21  21.06  #29
| 42>   H  21.13  20  22.01  #30
| 43>   C  27.63  21.56  26.33  #31
| 44>   C  26.47  22.16  25.56  #32
| 45>   C  25.42  21.04  25.23  #33
| 46>   C  25.92  19.74  25.85  #34
| 47>   C  27.37  20.05  26.36  #35
| 48>   H  27.76  22.04  27.33  #36
| 49>   H  28.54  21.7  25.74  #37
| 50>   H  26.91  22.49  24.6  #38
| 51>   H  26.03  23.05  26.08  #39
| 52>   H  25.35  20.97  24.13  #40
| 53>   H  24.4  21.28  25.68  #41
| 54>   H  26  19.02  25.09  #42
| 55>   H  25.17  19.49  26.58  #43
| 56>   H  28.09  19.61  25.62  #44
| 57>   H  27.71  19.49  27.24  #45
| 58>   C  28.35  18.75  20.49  #46
| 59>   C  28.41  19.56  21.8  #47
| 60>   C  27.99  21  21.41  #48
| 61>   C  27.71  21.01  19.88  #49
| 62>   C  28.28  19.75  19.3  #50
| 63>   H  27.46  18.08  20.39  #51
| 64>   H  29.22  18.09  20.36  #52
| 65>   H  29.52  19.61  22.14  #53
| 66>   H  27.84  19.19  22.63  #54
| 67>   H  28.64  21.68  21.91  #55
| 68>   H  27.02  21.23  21.9  #56
| 69>   H  28.1  21.98  19.49  #57
| 70>   H  26.66  21.03  19.68  #58
| 71>   H  29.34  19.77  18.97  #59
| 72>   H  27.62  19.35  18.6  #60
| 73>   C  26.17  18.91  14.38  #61
| 74>   C  25.53  20.3  14.36  #62
| 75>   C  24.54  20.36  15.56  #63
| 76>   C  24.8  19.17  16.42  #64
| 77>   C  25.83  18.31  15.83  #65
| 78>   H  27.18  19.07  14.1  #66
| 79>   H  25.68  18.27  13.64  #67
| 80>   H  24.96  20.45  13.43  #68
| 81>   H  26.15  21.2  14.44  #69
| 82>   H  23.57  20.23  15.11  #70
| 83>   H  24.54  21.31  16.14  #71
| 84>   H  23.86  18.68  16.55  #72
| 85>   H  25.15  19.5  17.46  #73
| 86>   H  25.39  17.29  15.58  #74
| 87>   H  26.63  18.13  16.51  #75
| 88>   C  22.5  17.53  26.74  #76
| 89>   C  22.64  18.24  25.4  #77
| 90>   C  21.4  17.91  24.57  #78
| 91>   C  20.73  16.62  25.1  #79
| 92>   C  21.42  16.37  26.54  #80
| 93>   H  22.37  18.27  27.61  #81
| 94>   H  23.36  16.93  26.8  #82
| 95>   H  23.58  18.04  24.85  #83
| 96>   H  22.64  19.34  25.55  #84
| 97>   H  21.61  17.74  23.54  #85
| 98>   H  20.78  18.83  24.63  #86
| 99>   H  20.98  15.77  24.46  #87
|100>   H  19.62  16.57  25.06  #88
|101>   H  21.83  15.33  26.53  #89
|102>   H  20.65  16.4  27.26  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.820000   16.320000   18.820000
  C     23.350000   15.260000   17.820000
  C     22.160000   14.430000   17.330000
  C     20.930000   14.640000   18.200000
  C     21.260000   15.930000   19.030000
  H     22.910000   17.390000   18.460000
  H     23.400000   16.160000   19.720000
  H     24.060000   14.600000   18.340000
  H     23.790000   15.780000   16.930000
  H     22.360000   13.360000   17.230000
  H     22.000000   14.800000   16.300000
  H     20.610000   13.750000   18.840000
  H     20.060000   14.890000   17.620000
  H     21.030000   15.740000   20.110000
  H     20.670000   16.760000   18.750000
  C     22.680000   19.140000   20.570000
  C     24.210000   19.140000   20.690000
  C     24.480000   20.020000   21.850000
  C     23.220000   20.670000   22.400000
  C     22.070000   20.220000   21.470000
  H     22.280000   18.150000   20.710000
  H     22.410000   19.370000   19.590000
  H     24.690000   19.460000   19.720000
  H     24.580000   18.110000   20.740000
  H     25.120000   20.850000   21.530000
  H     25.020000   19.520000   22.660000
  H     23.260000   21.620000   22.820000
  H     23.080000   20.150000   23.390000
  H     21.840000   21.210000   21.060000
  H     21.130000   20.000000   22.010000
  C     27.630000   21.560000   26.330000
  C     26.470000   22.160000   25.560000
  C     25.420000   21.040000   25.230000
  C     25.920000   19.740000   25.850000
  C     27.370000   20.050000   26.360000
  H     27.760000   22.040000   27.330000
  H     28.540000   21.700000   25.740000
  H     26.910000   22.490000   24.600000
  H     26.030000   23.050000   26.080000
  H     25.350000   20.970000   24.130000
  H     24.400000   21.280000   25.680000
  H     26.000000   19.020000   25.090000
  H     25.170000   19.490000   26.580000
  H     28.090000   19.610000   25.620000
  H     27.710000   19.490000   27.240000
  C     28.350000   18.750000   20.490000
  C     28.410000   19.560000   21.800000
  C     27.990000   21.000000   21.410000
  C     27.710000   21.010000   19.880000
  C     28.280000   19.750000   19.300000
  H     27.460000   18.080000   20.390000
  H     29.220000   18.090000   20.360000
  H     29.520000   19.610000   22.140000
  H     27.840000   19.190000   22.630000
  H     28.640000   21.680000   21.910000
  H     27.020000   21.230000   21.900000
  H     28.100000   21.980000   19.490000
  H     26.660000   21.030000   19.680000
  H     29.340000   19.770000   18.970000
  H     27.620000   19.350000   18.600000
  C     26.170000   18.910000   14.380000
  C     25.530000   20.300000   14.360000
  C     24.540000   20.360000   15.560000
  C     24.800000   19.170000   16.420000
  C     25.830000   18.310000   15.830000
  H     27.180000   19.070000   14.100000
  H     25.680000   18.270000   13.640000
  H     24.960000   20.450000   13.430000
  H     26.150000   21.200000   14.440000
  H     23.570000   20.230000   15.110000
  H     24.540000   21.310000   16.140000
  H     23.860000   18.680000   16.550000
  H     25.150000   19.500000   17.460000
  H     25.390000   17.290000   15.580000
  H     26.630000   18.130000   16.510000
  C     22.500000   17.530000   26.740000
  C     22.640000   18.240000   25.400000
  C     21.400000   17.910000   24.570000
  C     20.730000   16.620000   25.100000
  C     21.420000   16.370000   26.540000
  H     22.370000   18.270000   27.610000
  H     23.360000   16.930000   26.800000
  H     23.580000   18.040000   24.850000
  H     22.640000   19.340000   25.550000
  H     21.610000   17.740000   23.540000
  H     20.780000   18.830000   24.630000
  H     20.980000   15.770000   24.460000
  H     19.620000   16.570000   25.060000
  H     21.830000   15.330000   26.530000
  H     20.650000   16.400000   27.260000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   43.123550   30.840331   35.564646
   1 C     6.0000    0    12.011   44.125105   28.837221   33.674920
   2 C     6.0000    0    12.011   41.876331   27.268748   32.748954
   3 C     6.0000    0    12.011   39.551968   27.665591   34.393016
   4 C     6.0000    0    12.011   40.175578   30.103337   35.961488
   5 H     1.0000    0     1.008   43.293626   32.862337   34.884344
   6 H     1.0000    0     1.008   44.219592   30.537974   37.265399
   7 H     1.0000    0     1.008   45.466811   27.590002   34.657577
   8 H     1.0000    0     1.008   44.956585   29.819878   31.993063
   9 H     1.0000    0     1.008   42.254276   25.246741   32.559981
  10 H     1.0000    0     1.008   41.573975   27.967947   30.802536
  11 H     1.0000    0     1.008   38.947256   25.983734   35.602440
  12 H     1.0000    0     1.008   37.907906   28.138022   33.296974
  13 H     1.0000    0     1.008   39.740941   29.744289   38.002393
  14 H     1.0000    0     1.008   39.060639   31.671810   35.432365
  15 C     6.0000    0    12.011   42.858989   36.169358   38.871667
  16 C     6.0000    0    12.011   45.750270   36.169358   39.098434
  17 C     6.0000    0    12.011   46.260496   37.832317   41.290516
  18 C     6.0000    0    12.011   43.879441   39.060639   42.329865
  19 C     6.0000    0    12.011   41.706256   38.210262   40.572420
  20 H     1.0000    0     1.008   42.103098   34.298529   39.136228
  21 H     1.0000    0     1.008   42.348763   36.603995   37.019735
  22 H     1.0000    0     1.008   46.657338   36.774071   37.265399
  23 H     1.0000    0     1.008   46.449468   34.222940   39.192920
  24 H     1.0000    0     1.008   47.469920   39.400790   40.685804
  25 H     1.0000    0     1.008   47.280948   36.887454   42.821194
  26 H     1.0000    0     1.008   43.955030   40.855879   43.123550
  27 H     1.0000    0     1.008   43.614879   38.077982   44.200694
  28 H     1.0000    0     1.008   41.271619   40.081091   39.797632
  29 H     1.0000    0     1.008   39.929913   37.794523   41.592872
  30 C     6.0000    0    12.011   52.213133   40.742495   49.756489
  31 C     6.0000    0    12.011   50.021051   41.876331   48.301400
  32 C     6.0000    0    12.011   48.036838   39.759838   47.677790
  33 C     6.0000    0    12.011   48.981701   37.303194   48.849421
  34 C     6.0000    0    12.011   51.721804   37.889009   49.813181
  35 H     1.0000    0     1.008   52.458797   41.649564   51.646215
  36 H     1.0000    0     1.008   53.932784   41.007057   48.641551
  37 H     1.0000    0     1.008   50.852530   42.499941   46.487263
  38 H     1.0000    0     1.008   49.189571   43.558187   49.284058
  39 H     1.0000    0     1.008   47.904557   39.627557   45.599092
  40 H     1.0000    0     1.008   46.109318   40.213372   48.528167
  41 H     1.0000    0     1.008   49.132879   35.942591   47.413229
  42 H     1.0000    0     1.008   47.564407   36.830762   50.228921
  43 H     1.0000    0     1.008   53.082407   37.057529   48.414784
  44 H     1.0000    0     1.008   52.364311   36.830762   51.476140
  45 C     6.0000    0    12.011   53.573736   35.432365   38.720488
  46 C     6.0000    0    12.011   53.687119   36.963043   41.196030
  47 C     6.0000    0    12.011   52.893434   39.684249   40.459037
  48 C     6.0000    0    12.011   52.364311   39.703146   37.567756
  49 C     6.0000    0    12.011   53.441455   37.322091   36.471714
  50 H     1.0000    0     1.008   51.891880   34.166249   38.531516
  51 H     1.0000    0     1.008   55.217798   34.185146   38.474824
  52 H     1.0000    0     1.008   55.784715   37.057529   41.838537
  53 H     1.0000    0     1.008   52.609976   36.263845   42.764502
  54 H     1.0000    0     1.008   54.121756   40.969263   41.403900
  55 H     1.0000    0     1.008   51.060400   40.118886   41.385002
  56 H     1.0000    0     1.008   53.101304   41.536180   36.830762
  57 H     1.0000    0     1.008   50.380099   39.740941   37.189810
  58 H     1.0000    0     1.008   55.444565   37.359886   35.848105
  59 H     1.0000    0     1.008   52.194236   36.566201   35.148906
  60 C     6.0000    0    12.011   49.454133   35.734721   27.174262
  61 C     6.0000    0    12.011   48.244708   38.361441   27.136467
  62 C     6.0000    0    12.011   46.373879   38.474824   29.404139
  63 C     6.0000    0    12.011   46.865208   36.226050   31.029303
  64 C     6.0000    0    12.011   48.811626   34.600886   29.914365
  65 H     1.0000    0     1.008   51.362756   36.037077   26.645138
  66 H     1.0000    0     1.008   48.528167   34.525296   25.775864
  67 H     1.0000    0     1.008   47.167564   38.644899   25.379022
  68 H     1.0000    0     1.008   49.416338   40.062194   27.287645
  69 H     1.0000    0     1.008   44.540845   38.229160   28.553762
  70 H     1.0000    0     1.008   46.373879   40.270064   30.500180
  71 H     1.0000    0     1.008   45.088866   35.300084   31.274968
  72 H     1.0000    0     1.008   47.526612   36.849660   32.994618
  73 H     1.0000    0     1.008   47.980147   32.673365   29.441933
  74 H     1.0000    0     1.008   50.323407   34.260735   31.199378
  75 C     6.0000    0    12.011   42.518838   33.126899   50.531277
  76 C     6.0000    0    12.011   42.783400   34.468605   47.999044
  77 C     6.0000    0    12.011   40.440139   33.844995   46.430571
  78 C     6.0000    0    12.011   39.174023   31.407248   47.432126
  79 C     6.0000    0    12.011   40.477934   30.934817   50.153332
  80 H     1.0000    0     1.008   42.273174   34.525296   52.175339
  81 H     1.0000    0     1.008   44.144002   31.993063   50.644660
  82 H     1.0000    0     1.008   44.559742   34.090659   46.959694
  83 H     1.0000    0     1.008   42.783400   36.547303   48.282503
  84 H     1.0000    0     1.008   40.836982   33.523742   44.484153
  85 H     1.0000    0     1.008   39.268509   35.583543   46.543955
  86 H     1.0000    0     1.008   39.646454   29.800981   46.222701
  87 H     1.0000    0     1.008   37.076427   31.312762   47.356537
  88 H     1.0000    0     1.008   41.252722   28.969502   50.134434
  89 H     1.0000    0     1.008   39.022845   30.991509   51.513934

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.550645027077     0.00000000     0.00000000
 C      2   1   0     1.531371933921   108.13461063     0.00000000
 C      3   2   1     1.521150880090   111.74750560   345.58640595
 C      4   3   2     1.569044295105   104.23991631    15.04077766
 H      1   2   3     1.132519315509   114.43700170   246.61825942
 H      1   2   3     1.082589488218   104.59464408   124.71915095
 H      2   1   3     1.100045453606   109.01962317   241.47450006
 H      2   1   3     1.120758671615   109.21616527   116.82060702
 H      3   2   1     1.093114815561   114.68511939   220.08166756
 H      3   2   1     1.106074138564   103.24228113   105.75183672
 H      4   3   2     1.141971978640   116.07343090   249.07373695
 H      4   3   2     1.075081392268   112.20355369   128.50716847
 H      5   4   3     1.120446339634   109.10486785   227.95738253
 H      5   4   3     1.056124992603   112.85421695   110.51697858
 C      6   1   2     2.750908940696   110.52245892   197.52597830
 C     16   6   1     1.534698667491    88.66038493    93.83161893
 C     17  16   6     1.480844353739   104.06486845   181.73922102
 C     18  17  16     1.520723512017   112.72087960   355.19578431
 C     16   6   1     1.532481647525   158.75818177   249.15088952
 H     16   6   1     1.076893680917    62.99604947   339.23466453
 H     16   6   1     1.042209192053    56.00045037   208.42013855
 H     17  16   6     1.128583182579   110.90415226    57.18760752
 H     17  16   6     1.095582037093   109.89238278   308.35515419
 H     18  17  16     1.095855829934   109.13712282   238.43375252
 H     18  17  16     1.094394809929   113.46823524   120.60511430
 H     19  18  17     1.039471019317   120.32388820   212.48476705
 H     19  18  17     1.126987133911   102.90980745   109.82921093
 H     20  16   6     1.095947079014   120.02917824   300.92154595
 H     20  16   6     1.106164544722   118.99852952    65.20654885
 C     26  18  17     4.943945792583   128.41756871   160.03175502
 C     31  26  18     1.516080472798    51.85571936    26.70707751
 C     32  31  26     1.570286598045   109.63824552    36.46070771
 C     33  32  31     1.524598307752   107.66301803     1.97915465
 C     31  26  18     1.532514273996    61.21024626   172.13468132
 H     31  26  18     1.116825859299   154.61718743    83.56995662
 H     31  26  18     1.093526405717    95.25757298   277.67140401
 H     32  31  26     1.106390527797   104.74069388   281.67625790
 H     32  31  26     1.120758671615   112.27241847   163.81057590
 H     33  32  31     1.104445562262   107.27107221   241.47573691
 H     33  32  31     1.140394668525   111.41024752   120.46335169
 H     34  33  32     1.049952379873   108.38200894   236.84064168
 H     34  33  32     1.076057619275   104.20574929   116.67838969
 H     35  31  26     1.122319027728   105.33959212    77.34631554
 H     35  31  26     1.097087052152   117.77933001   184.61185831
 C     23  17  16     3.806914761326   100.49646891   188.14560788
 C     46  23  17     1.541363033163    96.39133781   306.78936559
 C     47  46  23     1.549870962371   105.29826012   302.43209004
 C     48  47  46     1.555442059352   107.59417744   359.30699756
 C     49  48  47     1.499633288508   107.85514852   345.65041323
 H     46  23  17     1.118481112938    47.82653089    64.89940079
 H     46  23  17     1.099727238910   148.05916681   102.58098643
 H     47  46  23     1.161981066971   107.96770682   188.38306032
 H     47  46  23     1.072706856508   117.10732102    67.34400083
 H     48  47  46     1.065316854274   108.03579442   222.48299186
 H     48  47  46     1.110810514894   108.54296691   113.57962016
 H     49  48  47     1.115840490393   106.64658049   218.54188835
 H     49  48  47     1.069065012055   111.15809020   104.42898759
 H     50  49  48     1.110360301884   117.55925252   271.44314807
 H     50  49  48     1.041921302210   109.97633730   138.27508733
 C     60  50  49     4.483804188410   151.02472306    93.10613686
 C     61  60  50     1.530392106618    93.34848408   285.11496770
 C     62  61  60     1.556823689439   106.90973419   304.46977947
 C     63  62  61     1.491073438835   107.63359182    11.52037228
 C     64  63  62     1.465810356083   111.01516218   356.92444236
 H     61  60  50     1.060235822824    85.73795775    29.86831576
 H     61  60  50     1.094212045264   147.00401329   150.15979799
 H     62  61  60     1.101044958210   110.56498940   186.59825017
 H     62  61  60     1.095810202544   120.55744793    65.09801876
 H     63  62  61     1.077172223927   104.23974195   257.48960583
 H     63  62  61     1.113058848399   115.75651445   138.16203665
 H     64  63  62     1.067988763986   106.43321171   232.99700464
 H     64  63  62     1.145862120850   110.29778450   117.40169645
 H     65  64  63     1.138639539099   110.02404889   243.00431935
 H     65  64  63     1.065269918847   111.70973401   125.31289244
 C     43  34  33     3.316036791111   136.99175076    96.95752843
 C     76  43  34     1.522924817580    66.91889211   320.27529258
 C     77  76  43     1.528201557387   107.61507475   185.06069871
 C     78  77  76     1.547223319369   110.20395267   338.88814851
 C     76  43  34     1.597498043817   165.35261569    27.84219319
 H     76  43  34     1.149521639640    75.34954633   197.99319119
 H     76  43  34     1.050333280440    71.40550813    75.11789468
 H     77  76  43     1.107293998900   115.52327192    58.65743625
 H     77  76  43     1.110180165559   110.06274045   300.96776807
 H     78  77  76     1.064847406909   113.56586333   219.53149506
 H     78  77  76     1.111035552986   104.16157278   103.33773355
 H     79  78  77     1.092977584400   110.41216947   258.19655549
 H     79  78  77     1.111845312982   117.22497187   144.72939385
 H     80  76  82     1.117944542453   115.38432628     0.59109182
 H     80  76  82     1.054608932259   112.79773691   124.65014814

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.930294432103     0.00000000     0.00000000
 C      2   1   0     2.893873564283   108.13461063     0.00000000
 C      3   2   1     2.874558571744   111.74750560   345.58640595
 C      4   3   2     2.965064009739   104.23991631    15.04077766
 H      1   2   3     2.140151347687   114.43700170   246.61825942
 H      1   2   3     2.045797648194   104.59464408   124.71915095
 H      2   1   3     2.078784642181   109.01962317   241.47450006
 H      2   1   3     2.117926951570   109.21616527   116.82060702
 H      3   2   1     2.065687634343   114.68511939   220.08166756
 H      3   2   1     2.090177205699   103.24228113   105.75183672
 H      4   3   2     2.158014292243   116.07343090   249.07373695
 H      4   3   2     2.031609403060   112.20355369   128.50716847
 H      5   4   3     2.117336729663   109.10486785   227.95738253
 H      5   4   3     1.995786999209   112.85421695   110.51697858
 C      6   1   2     5.198464517270   110.52245892   197.52597830
 C     16   6   1     2.900160179653    88.66038493    93.83161893
 C     17  16   6     2.798390275530   104.06486845   181.73922102
 C     18  17  16     2.873750963126   112.72087960   355.19578431
 C     16   6   1     2.895970619082   158.75818177   249.15088952
 H     16   6   1     2.035034132284    62.99604947   339.23466453
 H     16   6   1     1.969489947236    56.00045037   208.42013855
 H     17  16   6     2.132713134423   110.90415226    57.18760752
 H     17  16   6     2.070350007349   109.89238278   308.35515419
 H     18  17  16     2.070867400836   109.13712282   238.43375252
 H     18  17  16     2.068106473151   113.46823524   120.60511430
 H     19  18  17     1.964315550657   120.32388820   212.48476705
 H     19  18  17     2.129697039544   102.90980745   109.82921093
 H     20  16   6     2.071039836608   120.02917824   300.92154595
 H     20  16   6     2.090348048578   118.99852952    65.20654885
 C     26  18  17     9.342703568934   128.41756871   160.03175502
 C     31  26  18     2.864976890574    51.85571936    26.70707751
 C     32  31  26     2.967411622072   109.63824552    36.46070771
 C     33  32  31     2.881073265891   107.66301803     1.97915465
 C     31  26  18     2.896032274177    61.21024626   172.13468132
 H     31  26  18     2.110495013357   154.61718743    83.56995662
 H     31  26  18     2.066465427016    95.25757298   277.67140401
 H     32  31  26     2.090775094702   104.74069388   281.67625790
 H     32  31  26     2.117926951570   112.27241847   163.81057590
 H     33  32  31     2.087099642500   107.27107221   241.47573691
 H     33  32  31     2.155033608096   111.41024752   120.46335169
 H     34  33  32     1.984122451618   108.38200894   236.84064168
 H     34  33  32     2.033454204749   104.20574929   116.67838969
 H     35  31  26     2.120875597294   105.33959212    77.34631554
 H     35  31  26     2.073194073639   117.77933001   184.61185831
 C     23  17  16     7.194026314088   100.49646891   188.14560788
 C     46  23  17     2.912754005627    96.39133781   306.78936559
 C     47  46  23     2.928831661798   105.29826012   302.43209004
 C     48  47  46     2.939359509357   107.59417744   359.30699756
 C     49  48  47     2.833896216591   107.85514852   345.65041323
 H     46  23  17     2.113622989417    47.82653089    64.89940079
 H     46  23  17     2.078183303553   148.05916681   102.58098643
 H     47  46  23     2.195825989378   107.96770682   188.38306032
 H     47  46  23     2.027122180780   117.10732102    67.34400083
 H     48  47  46     2.013157100428   108.03579442   222.48299186
 H     48  47  46     2.099127659830   108.54296691   113.57962016
 H     49  48  47     2.108632935983   106.64658049   218.54188835
 H     49  48  47     2.020240092141   111.15809020   104.42898759
 H     50  49  48     2.098276880539   117.55925252   271.44314807
 H     50  49  48     1.968945914276   109.97633730   138.27508733
 C     60  50  49     8.473161954223   151.02472306    93.10613686
 C     61  60  50     2.892021959024    93.34848408   285.11496770
 C     62  61  60     2.941970411842   106.90973419   304.46977947
 C     63  62  61     2.817720444963   107.63359182    11.52037228
 C     64  63  62     2.769980137262   111.01516218   356.92444236
 H     61  60  50     2.003555342511    85.73795775    29.86831576
 H     61  60  50     2.067761097986   147.00401329   150.15979799
 H     62  61  60     2.080673432152   110.56498940   186.59825017
 H     62  61  60     2.070781177565   120.55744793    65.09801876
 H     63  62  61     2.035560502289   104.23974195   257.48960583
 H     63  62  61     2.103376394412   115.75651445   138.16203665
 H     64  63  62     2.018206278038   106.43321171   232.99700464
 H     64  63  62     2.165365595642   110.29778450   117.40169645
 H     65  64  63     2.151716894152   110.02404889   243.00431935
 H     65  64  63     2.013068405325   111.70973401   125.31289244
 C     43  34  33     6.266401385206   136.99175076    96.95752843
 C     76  43  34     2.877910827778    66.91889211   320.27529258
 C     77  76  43     2.887882420893   107.61507475   185.06069871
 C     78  77  76     2.923828341624   110.20395267   338.88814851
 C     76  43  34     3.018833802290   165.35261569    27.84219319
 H     76  43  34     2.172281083935    75.34954633   197.99319119
 H     76  43  34     1.984842249375    71.40550813    75.11789468
 H     77  76  43     2.092482407656   115.52327192    58.65743625
 H     77  76  43     2.097936472217   110.06274045   300.96776807
 H     78  77  76     2.012269973473   113.56586333   219.53149506
 H     78  77  76     2.099552920194   104.16157278   103.33773355
 H     79  78  77     2.065428305030   110.41216947   258.19655549
 H     79  78  77     2.101083144820   117.22497187   144.72939385
 H     80  76  82     2.112609018148   115.38432628     0.59109182
 H     80  76  82     1.992922060356   112.79773691   124.65014814

---------------------
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             ...     85658
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    155727
          la=0 lb=0:  29966 shell pairs
          la=1 lb=0:  26969 shell pairs
          la=1 lb=1:   6136 shell pairs
          la=2 lb=0:   9947 shell pairs
          la=2 lb=1:   4429 shell pairs
          la=2 lb=2:    823 shell pairs
          la=3 lb=0:   4528 shell pairs
          la=3 lb=1:   2011 shell pairs
          la=3 lb=2:    696 shell pairs
          la=3 lb=3:    153 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=   3011.175689876920 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 121.7 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            ....   3011.1756898769 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.711e-05
Time for diagonalization                   ...    0.277 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.232 sec
Total time needed                          ...    0.520 sec

Time for model grid setup =    0.886 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                  ...    46667
Total number of batches                      ...      783
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                  ...    94951
Total number of batches                      ...     1526
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1055
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                  ...   204545
Total number of batches                      ...     3238
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2273
UseSFitting                                  ... on

Time for X-Grid setup             =    4.288 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4022180926   0.000000000000 0.03875157  0.00043028  0.2183887 0.7000
  1  -1170.0351441566  -0.632926064001 0.03194062  0.00034577  0.1625918 0.7000
                               ***Turning on DIIS***
  2  -1170.4087383919  -0.373594235269 0.02431736  0.00023286  0.1205713 0.7000
  3  -1174.7453304716  -4.336592079700 0.06447603  0.00051887  0.0890110 0.0000
  4  -1170.9585509114   3.786779560174 0.00646644  0.00009402  0.0082526 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  -1171.20074264  -0.2421917335  0.000885  0.000885  0.002738  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.17399066   0.0267519829  0.000335  0.000422  0.003446  0.000043
  7  -1171.17411999  -0.0001293249  0.000122  0.000258  0.001159  0.000016
  8  -1171.17413966  -0.0000196723  0.000043  0.000040  0.000399  0.000005
  9  -1171.17414096  -0.0000012965  0.000010  0.000010  0.000050  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.453484224 Eh
New exchange energy                            =   -177.453850128 Eh
Exchange energy change after final integration =     -0.000365904 Eh
Total energy after final integration           =  -1171.174506861 Eh
Final COS-X integration done in                =    44.323 sec

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

Total Energy       :        -1171.17450686 Eh          -31869.27853 eV

Components:
Nuclear Repulsion  :         3011.17568988 Eh           81938.25618 eV
Electronic Energy  :        -4182.35019674 Eh         -113807.53472 eV
One Electron Energy:        -7575.18335227 Eh         -206131.21852 eV
Two Electron Energy:         3392.83315554 Eh           92323.68381 eV
Max COSX asymmetry :            0.00000686 Eh               0.00019 eV

Virial components:
Potential Energy   :        -2341.48335763 Eh          -63715.00137 eV
Kinetic Energy     :         1170.30885077 Eh           31845.72283 eV
Virial Ratio       :            2.00073968


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

  Last Energy change         ...   -3.8835e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9693e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0011e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.7626e-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     -11.219630      -305.3017 
   1   2.0000     -11.217986      -305.2569 
   2   2.0000     -11.216683      -305.2215 
   3   2.0000     -11.216540      -305.2176 
   4   2.0000     -11.216362      -305.2127 
   5   2.0000     -11.215690      -305.1944 
   6   2.0000     -11.215551      -305.1907 
   7   2.0000     -11.215067      -305.1775 
   8   2.0000     -11.214216      -305.1543 
   9   2.0000     -11.214195      -305.1538 
  10   2.0000     -11.213606      -305.1377 
  11   2.0000     -11.213029      -305.1220 
  12   2.0000     -11.212891      -305.1183 
  13   2.0000     -11.212430      -305.1057 
  14   2.0000     -11.211302      -305.0750 
  15   2.0000     -11.211194      -305.0721 
  16   2.0000     -11.209980      -305.0391 
  17   2.0000     -11.209683      -305.0310 
  18   2.0000     -11.209535      -305.0270 
  19   2.0000     -11.209426      -305.0240 
  20   2.0000     -11.209405      -305.0234 
  21   2.0000     -11.206525      -304.9451 
  22   2.0000     -11.205967      -304.9299 
  23   2.0000     -11.205442      -304.9156 
  24   2.0000     -11.204884      -304.9004 
  25   2.0000     -11.204034      -304.8773 
  26   2.0000     -11.203295      -304.8572 
  27   2.0000     -11.203256      -304.8561 
  28   2.0000     -11.200779      -304.7887 
  29   2.0000     -11.198495      -304.7266 
  30   2.0000      -1.115871       -30.3644 
  31   2.0000      -1.114926       -30.3387 
  32   2.0000      -1.108599       -30.1665 
  33   2.0000      -1.103825       -30.0366 
  34   2.0000      -1.098056       -29.8796 
  35   2.0000      -1.096178       -29.8285 
  36   2.0000      -0.973344       -26.4860 
  37   2.0000      -0.970435       -26.4069 
  38   2.0000      -0.967022       -26.3140 
  39   2.0000      -0.965956       -26.2850 
  40   2.0000      -0.962675       -26.1957 
  41   2.0000      -0.959365       -26.1056 
  42   2.0000      -0.956181       -26.0190 
  43   2.0000      -0.956176       -26.0189 
  44   2.0000      -0.953496       -25.9460 
  45   2.0000      -0.951355       -25.8877 
  46   2.0000      -0.948965       -25.8227 
  47   2.0000      -0.944988       -25.7144 
  48   2.0000      -0.784369       -21.3438 
  49   2.0000      -0.781496       -21.2656 
  50   2.0000      -0.775938       -21.1143 
  51   2.0000      -0.774876       -21.0855 
  52   2.0000      -0.773710       -21.0537 
  53   2.0000      -0.770339       -20.9620 
  54   2.0000      -0.768723       -20.9180 
  55   2.0000      -0.763445       -20.7744 
  56   2.0000      -0.759332       -20.6625 
  57   2.0000      -0.757276       -20.6065 
  58   2.0000      -0.755485       -20.5578 
  59   2.0000      -0.753797       -20.5119 
  60   2.0000      -0.665885       -18.1197 
  61   2.0000      -0.659323       -17.9411 
  62   2.0000      -0.655148       -17.8275 
  63   2.0000      -0.651531       -17.7291 
  64   2.0000      -0.649080       -17.6624 
  65   2.0000      -0.648695       -17.6519 
  66   2.0000      -0.645175       -17.5561 
  67   2.0000      -0.641636       -17.4598 
  68   2.0000      -0.637581       -17.3495 
  69   2.0000      -0.632224       -17.2037 
  70   2.0000      -0.626994       -17.0614 
  71   2.0000      -0.626323       -17.0431 
  72   2.0000      -0.584857       -15.9148 
  73   2.0000      -0.578818       -15.7504 
  74   2.0000      -0.576063       -15.6755 
  75   2.0000      -0.574971       -15.6458 
  76   2.0000      -0.572173       -15.5696 
  77   2.0000      -0.569880       -15.5072 
  78   2.0000      -0.569002       -15.4833 
  79   2.0000      -0.566526       -15.4160 
  80   2.0000      -0.563888       -15.3442 
  81   2.0000      -0.557690       -15.1755 
  82   2.0000      -0.553506       -15.0617 
  83   2.0000      -0.550773       -14.9873 
  84   2.0000      -0.512237       -13.9387 
  85   2.0000      -0.495977       -13.4962 
  86   2.0000      -0.494379       -13.4527 
  87   2.0000      -0.491537       -13.3754 
  88   2.0000      -0.483335       -13.1522 
  89   2.0000      -0.482182       -13.1208 
  90   2.0000      -0.478156       -13.0113 
  91   2.0000      -0.476465       -12.9653 
  92   2.0000      -0.475833       -12.9481 
  93   2.0000      -0.475034       -12.9263 
  94   2.0000      -0.474008       -12.8984 
  95   2.0000      -0.470872       -12.8131 
  96   2.0000      -0.468533       -12.7494 
  97   2.0000      -0.467167       -12.7123 
  98   2.0000      -0.464661       -12.6441 
  99   2.0000      -0.463272       -12.6063 
 100   2.0000      -0.460080       -12.5194 
 101   2.0000      -0.458137       -12.4665 
 102   2.0000      -0.457605       -12.4521 
 103   2.0000      -0.456410       -12.4195 
 104   2.0000      -0.455350       -12.3907 
 105   2.0000      -0.453040       -12.3278 
 106   2.0000      -0.449851       -12.2411 
 107   2.0000      -0.448925       -12.2159 
 108   2.0000      -0.448346       -12.2001 
 109   2.0000      -0.444302       -12.0901 
 110   2.0000      -0.443021       -12.0552 
 111   2.0000      -0.440458       -11.9855 
 112   2.0000      -0.438507       -11.9324 
 113   2.0000      -0.436920       -11.8892 
 114   2.0000      -0.435838       -11.8597 
 115   2.0000      -0.433082       -11.7848 
 116   2.0000      -0.430343       -11.7102 
 117   2.0000      -0.427826       -11.6417 
 118   2.0000      -0.422445       -11.4953 
 119   2.0000      -0.402825       -10.9614 
 120   0.0000       0.107755         2.9322 
 121   0.0000       0.118561         3.2262 
 122   0.0000       0.123089         3.3494 
 123   0.0000       0.131650         3.5824 
 124   0.0000       0.136067         3.7026 
 125   0.0000       0.140944         3.8353 
 126   0.0000       0.145713         3.9651 
 127   0.0000       0.150811         4.1038 
 128   0.0000       0.156331         4.2540 
 129   0.0000       0.159121         4.3299 
 130   0.0000       0.161062         4.3827 
 131   0.0000       0.166090         4.5195 
 132   0.0000       0.170730         4.6458 
 133   0.0000       0.172919         4.7054 
 134   0.0000       0.178251         4.8505 
 135   0.0000       0.178953         4.8696 
 136   0.0000       0.180947         4.9238 
 137   0.0000       0.183125         4.9831 
 138   0.0000       0.187996         5.1156 
 139   0.0000       0.189822         5.1653 
 140   0.0000       0.191635         5.2147 
 141   0.0000       0.192343         5.2339 
 142   0.0000       0.196901         5.3579 
 143   0.0000       0.198619         5.4047 
 144   0.0000       0.202628         5.5138 
 145   0.0000       0.203634         5.5412 
 146   0.0000       0.204587         5.5671 
 147   0.0000       0.209625         5.7042 
 148   0.0000       0.211227         5.7478 
 149   0.0000       0.215785         5.8718 
 150   0.0000       0.218166         5.9366 
 151   0.0000       0.219972         5.9857 
 152   0.0000       0.220248         5.9933 
 153   0.0000       0.228710         6.2235 
 154   0.0000       0.229944         6.2571 
 155   0.0000       0.233961         6.3664 
 156   0.0000       0.240496         6.5442 
 157   0.0000       0.243172         6.6170 
 158   0.0000       0.247414         6.7325 
 159   0.0000       0.249803         6.7975 
 160   0.0000       0.253407         6.8955 
 161   0.0000       0.254644         6.9292 
 162   0.0000       0.259912         7.0726 
 163   0.0000       0.262361         7.1392 
 164   0.0000       0.266348         7.2477 
 165   0.0000       0.267595         7.2816 
 166   0.0000       0.268741         7.3128 
 167   0.0000       0.271913         7.3991 
 168   0.0000       0.275245         7.4898 
 169   0.0000       0.275631         7.5003 
 170   0.0000       0.277562         7.5528 
 171   0.0000       0.280650         7.6369 
 172   0.0000       0.283378         7.7111 
 173   0.0000       0.284875         7.7519 
 174   0.0000       0.287400         7.8205 
 175   0.0000       0.289031         7.8649 
 176   0.0000       0.291718         7.9380 
 177   0.0000       0.292617         7.9625 
 178   0.0000       0.293234         7.9793 
 179   0.0000       0.298495         8.1225 
 180   0.0000       0.299124         8.1396 
 181   0.0000       0.301651         8.2084 
 182   0.0000       0.303995         8.2721 
 183   0.0000       0.305759         8.3201 
 184   0.0000       0.310151         8.4396 
 185   0.0000       0.312585         8.5059 
 186   0.0000       0.315747         8.5919 
 187   0.0000       0.319175         8.6852 
 188   0.0000       0.322501         8.7757 
 189   0.0000       0.324536         8.8311 
 190   0.0000       0.328395         8.9361 
 191   0.0000       0.330447         8.9919 
 192   0.0000       0.332899         9.0586 
 193   0.0000       0.334914         9.1135 
 194   0.0000       0.337103         9.1730 
 195   0.0000       0.338110         9.2005 
 196   0.0000       0.340591         9.2680 
 197   0.0000       0.348844         9.4925 
 198   0.0000       0.351454         9.5636 
 199   0.0000       0.352123         9.5818 
 200   0.0000       0.354352         9.6424 
 201   0.0000       0.359983         9.7956 
 202   0.0000       0.361106         9.8262 
 203   0.0000       0.364435         9.9168 
 204   0.0000       0.366819         9.9817 
 205   0.0000       0.368403        10.0248 
 206   0.0000       0.371457        10.1079 
 207   0.0000       0.375841        10.2271 
 208   0.0000       0.376778        10.2527 
 209   0.0000       0.378228        10.2921 
 210   0.0000       0.382501        10.4084 
 211   0.0000       0.384525        10.4635 
 212   0.0000       0.391773        10.6607 
 213   0.0000       0.392650        10.6845 
 214   0.0000       0.395350        10.7580 
 215   0.0000       0.398133        10.8337 
 216   0.0000       0.401050        10.9131 
 217   0.0000       0.405483        11.0337 
 218   0.0000       0.412452        11.2234 
 219   0.0000       0.415806        11.3147 
 220   0.0000       0.419259        11.4086 
 221   0.0000       0.423347        11.5199 
 222   0.0000       0.426781        11.6133 
 223   0.0000       0.428852        11.6697 
 224   0.0000       0.435077        11.8390 
 225   0.0000       0.438441        11.9306 
 226   0.0000       0.441263        12.0074 
 227   0.0000       0.442726        12.0472 
 228   0.0000       0.450147        12.2491 
 229   0.0000       0.451060        12.2740 
 230   0.0000       0.458274        12.4703 
 231   0.0000       0.463321        12.6076 
 232   0.0000       0.464978        12.6527 
 233   0.0000       0.465701        12.6724 
 234   0.0000       0.475420        12.9368 
 235   0.0000       0.476975        12.9792 
 236   0.0000       0.484360        13.1801 
 237   0.0000       0.489742        13.3266 
 238   0.0000       0.498282        13.5589 
 239   0.0000       0.499512        13.5924 
 240   0.0000       0.500140        13.6095 
 241   0.0000       0.505969        13.7681 
 242   0.0000       0.507435        13.8080 
 243   0.0000       0.511862        13.9285 
 244   0.0000       0.516779        14.0623 
 245   0.0000       0.519348        14.1322 
 246   0.0000       0.522436        14.2162 
 247   0.0000       0.523915        14.2564 
 248   0.0000       0.526875        14.3370 
 249   0.0000       0.528846        14.3906 
 250   0.0000       0.530944        14.4477 
 251   0.0000       0.533209        14.5093 
 252   0.0000       0.536132        14.5889 
 253   0.0000       0.538711        14.6591 
 254   0.0000       0.540654        14.7119 
 255   0.0000       0.543449        14.7880 
 256   0.0000       0.544776        14.8241 
 257   0.0000       0.546994        14.8845 
 258   0.0000       0.549691        14.9578 
 259   0.0000       0.551466        15.0062 
 260   0.0000       0.552875        15.0445 
 261   0.0000       0.555368        15.1123 
 262   0.0000       0.556298        15.1376 
 263   0.0000       0.559817        15.2334 
 264   0.0000       0.564890        15.3714 
 265   0.0000       0.565970        15.4008 
 266   0.0000       0.570063        15.5122 
 267   0.0000       0.571409        15.5488 
 268   0.0000       0.573040        15.5932 
 269   0.0000       0.574937        15.6448 
 270   0.0000       0.576545        15.6886 
 271   0.0000       0.579818        15.7777 
 272   0.0000       0.581723        15.8295 
 273   0.0000       0.583330        15.8732 
 274   0.0000       0.584816        15.9136 
 275   0.0000       0.587825        15.9955 
 276   0.0000       0.591072        16.0839 
 277   0.0000       0.592428        16.1208 
 278   0.0000       0.595397        16.2016 
 279   0.0000       0.596804        16.2399 
 280   0.0000       0.598672        16.2907 
 281   0.0000       0.602413        16.3925 
 282   0.0000       0.605003        16.4630 
 283   0.0000       0.606312        16.4986 
 284   0.0000       0.607323        16.5261 
 285   0.0000       0.610804        16.6208 
 286   0.0000       0.611165        16.6307 
 287   0.0000       0.613577        16.6963 
 288   0.0000       0.614558        16.7230 
 289   0.0000       0.617255        16.7964 
 290   0.0000       0.618355        16.8263 
 291   0.0000       0.620907        16.8957 
 292   0.0000       0.621715        16.9177 
 293   0.0000       0.623308        16.9611 
 294   0.0000       0.625999        17.0343 
 295   0.0000       0.628665        17.1068 
 296   0.0000       0.631470        17.1832 
 297   0.0000       0.633254        17.2317 
 298   0.0000       0.634804        17.2739 
 299   0.0000       0.638269        17.3682 
 300   0.0000       0.640497        17.4288 
 301   0.0000       0.641984        17.4693 
 302   0.0000       0.645218        17.5573 
 303   0.0000       0.650905        17.7120 
 304   0.0000       0.652042        17.7430 
 305   0.0000       0.655095        17.8260 
 306   0.0000       0.656672        17.8690 
 307   0.0000       0.659548        17.9472 
 308   0.0000       0.661245        17.9934 
 309   0.0000       0.664645        18.0859 
 310   0.0000       0.668165        18.1817 
 311   0.0000       0.671433        18.2706 
 312   0.0000       0.673578        18.3290 
 313   0.0000       0.674723        18.3602 
 314   0.0000       0.676293        18.4029 
 315   0.0000       0.679363        18.4864 
 316   0.0000       0.679693        18.4954 
 317   0.0000       0.682799        18.5799 
 318   0.0000       0.686356        18.6767 
 319   0.0000       0.687968        18.7206 
 320   0.0000       0.691849        18.8262 
 321   0.0000       0.692354        18.8399 
 322   0.0000       0.697788        18.9878 
 323   0.0000       0.700601        19.0643 
 324   0.0000       0.704407        19.1679 
 325   0.0000       0.707296        19.2465 
 326   0.0000       0.708747        19.2860 
 327   0.0000       0.712538        19.3892 
 328   0.0000       0.713327        19.4106 
 329   0.0000       0.714859        19.4523 
 330   0.0000       0.718543        19.5526 
 331   0.0000       0.719607        19.5815 
 332   0.0000       0.721997        19.6465 
 333   0.0000       0.728114        19.8130 
 334   0.0000       0.728833        19.8325 
 335   0.0000       0.732048        19.9200 
 336   0.0000       0.733525        19.9602 
 337   0.0000       0.741467        20.1763 
 338   0.0000       0.743551        20.2331 
 339   0.0000       0.745321        20.2812 
 340   0.0000       0.749061        20.3830 
 341   0.0000       0.753489        20.5035 
 342   0.0000       0.756427        20.5834 
 343   0.0000       0.760104        20.6835 
 344   0.0000       0.762881        20.7590 
 345   0.0000       0.772550        21.0221 
 346   0.0000       0.775913        21.1137 
 347   0.0000       0.780968        21.2512 
 348   0.0000       0.784434        21.3455 
 349   0.0000       0.786420        21.3996 
 350   0.0000       0.789675        21.4881 
 351   0.0000       0.794491        21.6192 
 352   0.0000       0.797261        21.6946 
 353   0.0000       0.800746        21.7894 
 354   0.0000       0.806364        21.9423 
 355   0.0000       0.807775        21.9807 
 356   0.0000       0.813736        22.1429 
 357   0.0000       0.817036        22.2327 
 358   0.0000       0.821115        22.3437 
 359   0.0000       0.824310        22.4306 
 360   0.0000       0.831850        22.6358 
 361   0.0000       0.833798        22.6888 
 362   0.0000       0.839023        22.8310 
 363   0.0000       0.842230        22.9182 
 364   0.0000       0.845029        22.9944 
 365   0.0000       0.845581        23.0094 
 366   0.0000       0.855761        23.2864 
 367   0.0000       0.857979        23.3468 
 368   0.0000       0.859850        23.3977 
 369   0.0000       0.863791        23.5050 
 370   0.0000       0.868166        23.6240 
 371   0.0000       0.870712        23.6933 
 372   0.0000       0.877436        23.8762 
 373   0.0000       0.886167        24.1138 
 374   0.0000       0.889116        24.1941 
 375   0.0000       0.890354        24.2278 
 376   0.0000       0.896902        24.4059 
 377   0.0000       0.902398        24.5555 
 378   0.0000       0.903723        24.5915 
 379   0.0000       0.910375        24.7726 
 380   0.0000       0.916266        24.9329 
 381   0.0000       0.922465        25.1016 
 382   0.0000       0.925600        25.1868 
 383   0.0000       0.928893        25.2765 
 384   0.0000       0.936225        25.4760 
 385   0.0000       0.938489        25.5376 
 386   0.0000       0.943261        25.6674 
 387   0.0000       0.949658        25.8415 
 388   0.0000       0.959010        26.0960 
 389   0.0000       0.962948        26.2032 
 390   0.0000       0.965592        26.2751 
 391   0.0000       0.972092        26.4520 
 392   0.0000       0.983509        26.7626 
 393   0.0000       0.985679        26.8217 
 394   0.0000       1.009536        27.4709 
 395   0.0000       1.035511        28.1777 
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 1027   0.0000       3.846589       104.6710 
 1028   0.0000       3.854725       104.8924 
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 1036   0.0000       3.887041       105.7718 
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 1054   0.0000       4.013519       109.2134 
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 1056   0.0000       4.023323       109.4802 
 1057   0.0000       4.028927       109.6327 
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 1059   0.0000       4.042386       109.9989 
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 1063   0.0000       4.061019       110.5059 
 1064   0.0000       4.065089       110.6167 
 1065   0.0000       4.069552       110.7382 
 1066   0.0000       4.074292       110.8671 
 1067   0.0000       4.083140       111.1079 
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 1069   0.0000       4.114861       111.9711 
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 1077   0.0000       4.154503       113.0498 
 1078   0.0000       4.164575       113.3238 
 1079   0.0000       4.171464       113.5113 
 1080   0.0000       4.174898       113.6047 
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 1082   0.0000       4.179987       113.7432 
 1083   0.0000       4.184170       113.8571 
 1084   0.0000       4.189648       114.0061 
 1085   0.0000       4.191421       114.0544 
 1086   0.0000       4.192985       114.0969 
 1087   0.0000       4.198847       114.2564 
 1088   0.0000       4.204503       114.4103 
 1089   0.0000       4.208814       114.5276 
 1090   0.0000       4.212958       114.6404 
 1091   0.0000       4.221793       114.8808 
 1092   0.0000       4.227919       115.0475 
 1093   0.0000       4.229844       115.0999 
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 1095   0.0000       4.241071       115.4054 
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 1097   0.0000       4.248240       115.6005 
 1098   0.0000       4.248945       115.6197 
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 1118   0.0000       4.333798       117.9287 
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 1123   0.0000       4.367545       118.8469 
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 1125   0.0000       4.370908       118.9385 
 1126   0.0000       4.371703       118.9601 
 1127   0.0000       4.380110       119.1889 
 1128   0.0000       4.402204       119.7901 
 1129   0.0000       4.402569       119.8000 
 1130   0.0000       4.404324       119.8478 
 1131   0.0000       4.414302       120.1193 
 1132   0.0000       4.418487       120.2331 
 1133   0.0000       4.426040       120.4387 
 1134   0.0000       4.430726       120.5662 
 1135   0.0000       4.435884       120.7065 
 1136   0.0000       4.443879       120.9241 
 1137   0.0000       4.447835       121.0318 
 1138   0.0000       4.455741       121.2469 
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 1140   0.0000       4.466663       121.5441 
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 1146   0.0000       4.507225       122.6478 
 1147   0.0000       4.509383       122.7065 
 1148   0.0000       4.517183       122.9188 
 1149   0.0000       4.521549       123.0376 
 1150   0.0000       4.541315       123.5755 
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 1153   0.0000       4.560253       124.0908 
 1154   0.0000       4.563324       124.1744 
 1155   0.0000       4.569488       124.3421 
 1156   0.0000       4.571835       124.4060 
 1157   0.0000       4.580289       124.6360 
 1158   0.0000       4.585106       124.7671 
 1159   0.0000       4.592662       124.9727 
 1160   0.0000       4.594324       125.0179 
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 1167   0.0000       4.646831       126.4467 
 1168   0.0000       4.659046       126.7791 
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 1180   0.0000       4.731243       128.7437 
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 1185   0.0000       4.761952       129.5793 
 1186   0.0000       4.775515       129.9484 
 1187   0.0000       4.783122       130.1554 
 1188   0.0000       4.792074       130.3990 
 1189   0.0000       4.800181       130.6196 
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 1195   0.0000       4.843919       131.8097 
 1196   0.0000       4.846296       131.8744 
 1197   0.0000       4.849771       131.9690 
 1198   0.0000       4.857241       132.1722 
 1199   0.0000       4.868617       132.4818 
 1200   0.0000       4.870014       132.5198 
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 1203   0.0000       4.913290       133.6974 
 1204   0.0000       4.931919       134.2043 
 1205   0.0000       4.980341       135.5220 
 1206   0.0000       4.994302       135.9019 
 1207   0.0000       5.000970       136.0833 
 1208   0.0000       5.003333       136.1476 
 1209   0.0000       5.004039       136.1668 
 1210   0.0000       5.009721       136.3214 
 1211   0.0000       5.012719       136.4030 
 1212   0.0000       5.022100       136.6583 
 1213   0.0000       5.071365       137.9989 
 1214   0.0000       5.073873       138.0671 
 1215   0.0000       5.097419       138.7078 
 1216   0.0000       5.100258       138.7851 
 1217   0.0000       5.106717       138.9608 
 1218   0.0000       5.116440       139.2254 
 1219   0.0000       5.132663       139.6669 
 1220   0.0000       5.133264       139.6832 
 1221   0.0000       5.162509       140.4790 
 1222   0.0000       5.171802       140.7319 
 1223   0.0000       5.174792       140.8133 
 1224   0.0000       5.184191       141.0690 
 1225   0.0000       5.197065       141.4193 
 1226   0.0000       5.201254       141.5333 
 1227   0.0000       5.207056       141.6912 
 1228   0.0000       5.217629       141.9789 
 1229   0.0000       5.219641       142.0336 
 1230   0.0000       5.222544       142.1126 
 1231   0.0000       5.250117       142.8629 
 1232   0.0000       5.252154       142.9184 
 1233   0.0000       5.265030       143.2688 
 1234   0.0000       5.274215       143.5187 
 1235   0.0000       5.277218       143.6004 
 1236   0.0000       5.292200       144.0081 
 1237   0.0000       5.299277       144.2006 
 1238   0.0000       5.306522       144.3978 
 1239   0.0000       5.313217       144.5800 
 1240   0.0000       5.333709       145.1376 
 1241   0.0000       5.341814       145.3581 
 1242   0.0000       5.345687       145.4635 
 1243   0.0000       5.352733       145.6553 
 1244   0.0000       5.359995       145.8529 
 1245   0.0000       5.367833       146.0661 
 1246   0.0000       5.376127       146.2918 
 1247   0.0000       5.382712       146.4710 
 1248   0.0000       5.388821       146.6373 
 1249   0.0000       5.401771       146.9896 
 1250   0.0000       5.412668       147.2862 
 1251   0.0000       5.418710       147.4506 
 1252   0.0000       5.425175       147.6265 
 1253   0.0000       5.430773       147.7789 
 1254   0.0000       5.442122       148.0877 
 1255   0.0000       5.447672       148.2387 
 1256   0.0000       5.452374       148.3666 
 1257   0.0000       5.468952       148.8177 
 1258   0.0000       5.496245       149.5604 
 1259   0.0000       5.510468       149.9475 
 1260   0.0000      23.263825       633.0409 
 1261   0.0000      23.268790       633.1760 
 1262   0.0000      23.296025       633.9171 
 1263   0.0000      23.337130       635.0356 
 1264   0.0000      23.352361       635.4501 
 1265   0.0000      23.479295       638.9041 
 1266   0.0000      23.537771       640.4953 
 1267   0.0000      23.543098       640.6403 
 1268   0.0000      23.572729       641.4466 
 1269   0.0000      23.580071       641.6463 
 1270   0.0000      23.587527       641.8493 
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 1273   0.0000      23.605371       642.3348 
 1274   0.0000      23.610719       642.4803 
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 1276   0.0000      23.627572       642.9389 
 1277   0.0000      23.635151       643.1452 
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 1279   0.0000      23.655650       643.7030 
 1280   0.0000      23.657877       643.7636 
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 1283   0.0000      23.703873       645.0152 
 1284   0.0000      23.729699       645.7179 
 1285   0.0000      23.731157       645.7576 
 1286   0.0000      23.745198       646.1397 
 1287   0.0000      23.781824       647.1363 
 1288   0.0000      23.839181       648.6971 
 1289   0.0000      23.861374       649.3010 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.213619
   1 C :   -0.101474
   2 C :   -0.178198
   3 C :   -0.140802
   4 C :   -0.196949
   5 H :    0.090615
   6 H :    0.081327
   7 H :    0.081947
   8 H :    0.066275
   9 H :    0.084735
  10 H :    0.076994
  11 H :    0.091596
  12 H :    0.079512
  13 H :    0.083389
  14 H :    0.090199
  15 C :   -0.141834
  16 C :   -0.177455
  17 C :   -0.145201
  18 C :   -0.135306
  19 C :   -0.156464
  20 H :    0.102122
  21 H :    0.081513
  22 H :    0.035214
  23 H :    0.086867
  24 H :    0.063355
  25 H :    0.076276
  26 H :    0.110165
  27 H :    0.011631
  28 H :    0.084463
  29 H :    0.102123
  30 C :   -0.138343
  31 C :   -0.174099
  32 C :   -0.139012
  33 C :   -0.147510
  34 C :   -0.193242
  35 H :    0.086707
  36 H :    0.074007
  37 H :    0.077973
  38 H :    0.091830
  39 H :    0.036955
  40 H :    0.076519
  41 H :    0.074138
  42 H :    0.091046
  43 H :    0.077813
  44 H :    0.101124
  45 C :   -0.193991
  46 C :   -0.162186
  47 C :   -0.177822
  48 C :   -0.168899
  49 C :   -0.089619
  50 H :    0.076938
  51 H :    0.087064
  52 H :    0.076763
  53 H :    0.087996
  54 H :    0.102045
  55 H :    0.056395
  56 H :    0.089741
  57 H :    0.087267
  58 H :    0.084278
  59 H :    0.046298
  60 C :   -0.141929
  61 C :   -0.193036
  62 C :   -0.150523
  63 C :   -0.115058
  64 C :   -0.182376
  65 H :    0.092314
  66 H :    0.085077
  67 H :    0.076748
  68 H :    0.088045
  69 H :    0.067435
  70 H :    0.090985
  71 H :    0.078812
  72 H :    0.033375
  73 H :    0.071733
  74 H :    0.102368
  75 C :   -0.099451
  76 C :   -0.241582
  77 C :   -0.120820
  78 C :   -0.184083
  79 C :   -0.185299
  80 H :    0.108897
  81 H :    0.072523
  82 H :    0.085438
  83 H :    0.069564
  84 H :    0.072361
  85 H :    0.076573
  86 H :    0.075756
  87 H :    0.098255
  88 H :    0.092387
  89 H :    0.084314
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.234147
   1 C :   -0.247179
   2 C :   -0.256563
   3 C :   -0.244070
   4 C :   -0.226894
   5 H :    0.124110
   6 H :    0.117583
   7 H :    0.122556
   8 H :    0.125939
   9 H :    0.120651
  10 H :    0.127619
  11 H :    0.124222
  12 H :    0.119541
  13 H :    0.119496
  14 H :    0.108949
  15 C :   -0.235053
  16 C :   -0.247277
  17 C :   -0.267232
  18 C :   -0.247561
  19 C :   -0.236479
  20 H :    0.125014
  21 H :    0.116612
  22 H :    0.123519
  23 H :    0.122494
  24 H :    0.129579
  25 H :    0.125138
  26 H :    0.107596
  27 H :    0.132577
  28 H :    0.127744
  29 H :    0.121065
  30 C :   -0.254595
  31 C :   -0.242682
  32 C :   -0.241793
  33 C :   -0.241359
  34 C :   -0.238950
  35 H :    0.121892
  36 H :    0.125234
  37 H :    0.125262
  38 H :    0.122186
  39 H :    0.127424
  40 H :    0.124306
  41 H :    0.112814
  42 H :    0.122322
  43 H :    0.127377
  44 H :    0.117039
  45 C :   -0.240166
  46 C :   -0.240499
  47 C :   -0.239551
  48 C :   -0.243462
  49 C :   -0.241221
  50 H :    0.120063
  51 H :    0.118346
  52 H :    0.129296
  53 H :    0.112802
  54 H :    0.112037
  55 H :    0.119950
  56 H :    0.126848
  57 H :    0.119285
  58 H :    0.130008
  59 H :    0.113586
  60 C :   -0.219961
  61 C :   -0.245106
  62 C :   -0.242986
  63 C :   -0.277903
  64 C :   -0.235565
  65 H :    0.116198
  66 H :    0.123668
  67 H :    0.120349
  68 H :    0.119126
  69 H :    0.122744
  70 H :    0.123238
  71 H :    0.123174
  72 H :    0.129749
  73 H :    0.129751
  74 H :    0.114305
  75 C :   -0.237332
  76 C :   -0.268959
  77 C :   -0.252415
  78 C :   -0.232572
  79 C :   -0.216166
  80 H :    0.129723
  81 H :    0.124831
  82 H :    0.121322
  83 H :    0.124422
  84 H :    0.117916
  85 H :    0.126692
  86 H :    0.115123
  87 H :    0.116454
  88 H :    0.119689
  89 H :    0.107141

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.800822  s :     2.800822
      pz      :     1.030376  p :     3.036910
      px      :     0.993667
      py      :     1.012866
      dz2     :     0.066486  d :     0.360562
      dxz     :     0.085217
      dyz     :     0.051516
      dx2y2   :     0.100602
      dxy     :     0.056741
      f0      :     0.003298  f :     0.035853
      f+1     :     0.006388
      f-1     :     0.004208
      f+2     :     0.005724
      f-2     :     0.004742
      f+3     :     0.004519
      f-3     :     0.006973
  1 C s       :     2.783805  s :     2.783805
      pz      :     1.007309  p :     3.023013
      px      :     1.007208
      py      :     1.008496
      dz2     :     0.059358  d :     0.399464
      dxz     :     0.092260
      dyz     :     0.087694
      dx2y2   :     0.059770
      dxy     :     0.100383
      f0      :     0.004484  f :     0.040898
      f+1     :     0.005472
      f-1     :     0.006880
      f+2     :     0.004751
      f-2     :     0.006486
      f+3     :     0.006391
      f-3     :     0.006434
  2 C s       :     2.773245  s :     2.773245
      pz      :     1.005024  p :     3.025211
      px      :     1.014702
      py      :     1.005486
      dz2     :     0.099788  d :     0.416263
      dxz     :     0.085195
      dyz     :     0.045239
      dx2y2   :     0.108979
      dxy     :     0.077062
      f0      :     0.003767  f :     0.041845
      f+1     :     0.006729
      f-1     :     0.005416
      f+2     :     0.004831
      f-2     :     0.007893
      f+3     :     0.006673
      f-3     :     0.006535
  3 C s       :     2.783394  s :     2.783394
      pz      :     1.018815  p :     3.031120
      px      :     1.011422
      py      :     1.000882
      dz2     :     0.051182  d :     0.389902
      dxz     :     0.091555
      dyz     :     0.090018
      dx2y2   :     0.093529
      dxy     :     0.063620
      f0      :     0.006161  f :     0.039654
      f+1     :     0.005331
      f-1     :     0.004355
      f+2     :     0.005439
      f-2     :     0.005803
      f+3     :     0.006910
      f-3     :     0.005655
  4 C s       :     2.797678  s :     2.797678
      pz      :     1.019187  p :     3.031565
      px      :     0.991857
      py      :     1.020521
      dz2     :     0.086363  d :     0.363011
      dxz     :     0.054641
      dyz     :     0.048913
      dx2y2   :     0.076027
      dxy     :     0.097067
      f0      :     0.004112  f :     0.034640
      f+1     :     0.003248
      f-1     :     0.004303
      f+2     :     0.006162
      f-2     :     0.005416
      f+3     :     0.006746
      f-3     :     0.004653
  5 H s       :     0.821611  s :     0.821611
      pz      :     0.012567  p :     0.054279
      px      :     0.010317
      py      :     0.031395
  6 H s       :     0.820979  s :     0.820979
      pz      :     0.028508  p :     0.061438
      px      :     0.019499
      py      :     0.013431
  7 H s       :     0.820333  s :     0.820333
      pz      :     0.016681  p :     0.057111
      px      :     0.020581
      py      :     0.019849
  8 H s       :     0.820102  s :     0.820102
      pz      :     0.024784  p :     0.053960
      px      :     0.013541
      py      :     0.015635
  9 H s       :     0.821305  s :     0.821305
      pz      :     0.012629  p :     0.058044
      px      :     0.012503
      py      :     0.032911
 10 H s       :     0.816422  s :     0.816422
      pz      :     0.029291  p :     0.055959
      px      :     0.012076
      py      :     0.014592
 11 H s       :     0.824530  s :     0.824530
      pz      :     0.016998  p :     0.051248
      px      :     0.011419
      py      :     0.022831
 12 H s       :     0.818541  s :     0.818541
      pz      :     0.020062  p :     0.061918
      px      :     0.026585
      py      :     0.015271
 13 H s       :     0.825419  s :     0.825419
      pz      :     0.031259  p :     0.055085
      px      :     0.012007
      py      :     0.011819
 14 H s       :     0.824946  s :     0.824946
      pz      :     0.016529  p :     0.066105
      px      :     0.021335
      py      :     0.028240
 15 C s       :     2.754464  s :     2.754464
      pz      :     1.021872  p :     3.033456
      px      :     0.998730
      py      :     1.012854
      dz2     :     0.093409  d :     0.405555
      dxz     :     0.080201
      dyz     :     0.042650
      dx2y2   :     0.093729
      dxy     :     0.095568
      f0      :     0.004778  f :     0.041578
      f+1     :     0.005101
      f-1     :     0.005785
      f+2     :     0.007478
      f-2     :     0.004684
      f+3     :     0.006519
      f-3     :     0.007233
 16 C s       :     2.761019  s :     2.761019
      pz      :     1.011435  p :     3.023817
      px      :     0.997358
      py      :     1.015024
      dz2     :     0.102334  d :     0.418041
      dxz     :     0.095722
      dyz     :     0.051271
      dx2y2   :     0.088887
      dxy     :     0.079827
      f0      :     0.005613  f :     0.044400
      f+1     :     0.007588
      f-1     :     0.006160
      f+2     :     0.006910
      f-2     :     0.004953
      f+3     :     0.006511
      f-3     :     0.006666
 17 C s       :     2.752668  s :     2.752668
      pz      :     1.017016  p :     3.027101
      px      :     0.997918
      py      :     1.012167
      dz2     :     0.082633  d :     0.441337
      dxz     :     0.107296
      dyz     :     0.084132
      dx2y2   :     0.055881
      dxy     :     0.111395
      f0      :     0.007035  f :     0.046127
      f+1     :     0.008619
      f-1     :     0.005126
      f+2     :     0.005984
      f-2     :     0.007051
      f+3     :     0.007250
      f-3     :     0.005061
 18 C s       :     2.762822  s :     2.762822
      pz      :     0.993884  p :     3.031021
      px      :     1.005327
      py      :     1.031810
      dz2     :     0.084269  d :     0.411627
      dxz     :     0.084512
      dyz     :     0.077288
      dx2y2   :     0.093604
      dxy     :     0.071956
      f0      :     0.004199  f :     0.042091
      f+1     :     0.007007
      f-1     :     0.005473
      f+2     :     0.005284
      f-2     :     0.008315
      f+3     :     0.005254
      f-3     :     0.006558
 19 C s       :     2.771156  s :     2.771156
      pz      :     1.020259  p :     3.026680
      px      :     0.996770
      py      :     1.009651
      dz2     :     0.064218  d :     0.398289
      dxz     :     0.089832
      dyz     :     0.077130
      dx2y2   :     0.098026
      dxy     :     0.069084
      f0      :     0.007556  f :     0.040354
      f+1     :     0.005236
      f-1     :     0.003662
      f+2     :     0.006635
      f-2     :     0.005339
      f+3     :     0.005739
      f-3     :     0.006187
 20 H s       :     0.813277  s :     0.813277
      pz      :     0.014287  p :     0.061709
      px      :     0.015577
      py      :     0.031846
 21 H s       :     0.816351  s :     0.816351
      pz      :     0.033088  p :     0.067037
      px      :     0.016737
      py      :     0.017212
 22 H s       :     0.823261  s :     0.823261
      pz      :     0.026261  p :     0.053220
      px      :     0.013967
      py      :     0.012992
 23 H s       :     0.819254  s :     0.819254
      pz      :     0.012257  p :     0.058252
      px      :     0.014349
      py      :     0.031646
 24 H s       :     0.812119  s :     0.812119
      pz      :     0.014169  p :     0.058303
      px      :     0.019891
      py      :     0.024242
 25 H s       :     0.817188  s :     0.817188
      pz      :     0.023774  p :     0.057673
      px      :     0.017381
      py      :     0.016519
 26 H s       :     0.821297  s :     0.821297
      pz      :     0.022091  p :     0.071107
      px      :     0.013937
      py      :     0.035080
 27 H s       :     0.812846  s :     0.812846
      pz      :     0.025463  p :     0.054577
      px      :     0.011892
      py      :     0.017222
 28 H s       :     0.811726  s :     0.811726
      pz      :     0.016135  p :     0.060530
      px      :     0.014488
      py      :     0.029907
 29 H s       :     0.821492  s :     0.821492
      pz      :     0.018051  p :     0.057443
      px      :     0.027201
      py      :     0.012190
 30 C s       :     2.774634  s :     2.774634
      pz      :     1.011460  p :     3.025967
      px      :     1.007897
      py      :     1.006610
      dz2     :     0.069611  d :     0.411127
      dxz     :     0.067506
      dyz     :     0.088468
      dx2y2   :     0.106938
      dxy     :     0.078604
      f0      :     0.003986  f :     0.042866
      f+1     :     0.004329
      f-1     :     0.006102
      f+2     :     0.008456
      f-2     :     0.003857
      f+3     :     0.009827
      f-3     :     0.006310
 31 C s       :     2.783756  s :     2.783756
      pz      :     1.015883  p :     3.020564
      px      :     1.008958
      py      :     0.995723
      dz2     :     0.063935  d :     0.397847
      dxz     :     0.079843
      dyz     :     0.073385
      dx2y2   :     0.082780
      dxy     :     0.097903
      f0      :     0.003608  f :     0.040515
      f+1     :     0.008309
      f-1     :     0.003391
      f+2     :     0.004368
      f-2     :     0.006041
      f+3     :     0.008953
      f-3     :     0.005844
 32 C s       :     2.786520  s :     2.786520
      pz      :     1.014219  p :     3.021723
      px      :     0.996198
      py      :     1.011306
      dz2     :     0.094067  d :     0.393239
      dxz     :     0.043642
      dyz     :     0.065762
      dx2y2   :     0.099360
      dxy     :     0.090408
      f0      :     0.005693  f :     0.040312
      f+1     :     0.001424
      f-1     :     0.004560
      f+2     :     0.006550
      f-2     :     0.007690
      f+3     :     0.006458
      f-3     :     0.007937
 33 C s       :     2.768183  s :     2.768183
      pz      :     1.023602  p :     3.041231
      px      :     1.000697
      py      :     1.016931
      dz2     :     0.040013  d :     0.391073
      dxz     :     0.088147
      dyz     :     0.089943
      dx2y2   :     0.098167
      dxy     :     0.074804
      f0      :     0.003090  f :     0.040873
      f+1     :     0.005824
      f-1     :     0.006546
      f+2     :     0.005487
      f-2     :     0.003493
      f+3     :     0.007027
      f-3     :     0.009406
 34 C s       :     2.783003  s :     2.783003
      pz      :     1.027048  p :     3.020573
      px      :     0.989699
      py      :     1.003826
      dz2     :     0.037740  d :     0.396726
      dxz     :     0.077942
      dyz     :     0.087824
      dx2y2   :     0.091662
      dxy     :     0.101557
      f0      :     0.002948  f :     0.038648
      f+1     :     0.004224
      f-1     :     0.003731
      f+2     :     0.005717
      f-2     :     0.006603
      f+3     :     0.007874
      f-3     :     0.007552
 35 H s       :     0.823845  s :     0.823845
      pz      :     0.028630  p :     0.054264
      px      :     0.011020
      py      :     0.014613
 36 H s       :     0.817197  s :     0.817197
      pz      :     0.018794  p :     0.057569
      px      :     0.026263
      py      :     0.012512
 37 H s       :     0.818481  s :     0.818481
      pz      :     0.027542  p :     0.056256
      px      :     0.015479
      py      :     0.013235
 38 H s       :     0.823711  s :     0.823711
      pz      :     0.015780  p :     0.054103
      px      :     0.013768
      py      :     0.024555
 39 H s       :     0.813795  s :     0.813795
      pz      :     0.035348  p :     0.058781
      px      :     0.011439
      py      :     0.011994
 40 H s       :     0.824587  s :     0.824587
      pz      :     0.013538  p :     0.051107
      px      :     0.026673
      py      :     0.010896
 41 H s       :     0.821679  s :     0.821679
      pz      :     0.026603  p :     0.065507
      px      :     0.014604
      py      :     0.024301
 42 H s       :     0.816310  s :     0.816310
      pz      :     0.022859  p :     0.061368
      px      :     0.024045
      py      :     0.014464
 43 H s       :     0.818324  s :     0.818324
      pz      :     0.021212  p :     0.054299
      px      :     0.019090
      py      :     0.013997
 44 H s       :     0.823497  s :     0.823497
      pz      :     0.027511  p :     0.059465
      px      :     0.014391
      py      :     0.017562
 45 C s       :     2.783611  s :     2.783611
      pz      :     1.002193  p :     3.016479
      px      :     1.018301
      py      :     0.995985
      dz2     :     0.114425  d :     0.400605
      dxz     :     0.055493
      dyz     :     0.095451
      dx2y2   :     0.025152
      dxy     :     0.110085
      f0      :     0.006336  f :     0.039470
      f+1     :     0.007515
      f-1     :     0.006964
      f+2     :     0.007410
      f-2     :     0.005396
      f+3     :     0.001167
      f-3     :     0.004682
 46 C s       :     2.783854  s :     2.783854
      pz      :     1.006146  p :     3.024748
      px      :     1.005666
      py      :     1.012936
      dz2     :     0.078367  d :     0.392216
      dxz     :     0.071383
      dyz     :     0.097691
      dx2y2   :     0.088002
      dxy     :     0.056774
      f0      :     0.007708  f :     0.039681
      f+1     :     0.004181
      f-1     :     0.007365
      f+2     :     0.004237
      f-2     :     0.005680
      f+3     :     0.006279
      f-3     :     0.004231
 47 C s       :     2.775289  s :     2.775289
      pz      :     0.997663  p :     3.033720
      px      :     1.029409
      py      :     1.006648
      dz2     :     0.079720  d :     0.391278
      dxz     :     0.082810
      dyz     :     0.096628
      dx2y2   :     0.059609
      dxy     :     0.072510
      f0      :     0.006727  f :     0.039264
      f+1     :     0.004285
      f-1     :     0.008216
      f+2     :     0.006448
      f-2     :     0.005196
      f+3     :     0.004030
      f-3     :     0.004362
 48 C s       :     2.765158  s :     2.765158
      pz      :     0.997065  p :     3.024731
      px      :     1.020815
      py      :     1.006851
      dz2     :     0.103480  d :     0.411607
      dxz     :     0.062521
      dyz     :     0.097563
      dx2y2   :     0.102347
      dxy     :     0.045695
      f0      :     0.006299  f :     0.041966
      f+1     :     0.007630
      f-1     :     0.008840
      f+2     :     0.004764
      f-2     :     0.005033
      f+3     :     0.005858
      f-3     :     0.003543
 49 C s       :     2.764550  s :     2.764550
      pz      :     1.004303  p :     3.027604
      px      :     1.010523
      py      :     1.012778
      dz2     :     0.062669  d :     0.406227
      dxz     :     0.078835
      dyz     :     0.104000
      dx2y2   :     0.093574
      dxy     :     0.067149
      f0      :     0.006574  f :     0.042840
      f+1     :     0.003114
      f-1     :     0.009785
      f+2     :     0.004644
      f-2     :     0.007427
      f+3     :     0.005808
      f-3     :     0.005487
 50 H s       :     0.825014  s :     0.825014
      pz      :     0.011168  p :     0.054923
      px      :     0.025065
      py      :     0.018690
 51 H s       :     0.824365  s :     0.824365
      pz      :     0.011868  p :     0.057288
      px      :     0.025940
      py      :     0.019481
 52 H s       :     0.823035  s :     0.823035
      pz      :     0.010402  p :     0.047670
      px      :     0.027868
      py      :     0.009400
 53 H s       :     0.824716  s :     0.824716
      pz      :     0.026380  p :     0.062482
      px      :     0.020189
      py      :     0.015912
 54 H s       :     0.823356  s :     0.823356
      pz      :     0.018614  p :     0.064608
      px      :     0.023573
      py      :     0.022420
 55 H s       :     0.822282  s :     0.822282
      pz      :     0.015505  p :     0.057768
      px      :     0.029623
      py      :     0.012639
 56 H s       :     0.818453  s :     0.818453
      pz      :     0.013762  p :     0.054698
      px      :     0.014133
      py      :     0.026804
 57 H s       :     0.818472  s :     0.818472
      pz      :     0.013850  p :     0.062243
      px      :     0.034597
      py      :     0.013797
 58 H s       :     0.814343  s :     0.814343
      pz      :     0.013426  p :     0.055649
      px      :     0.030962
      py      :     0.011262
 59 H s       :     0.819932  s :     0.819932
      pz      :     0.024193  p :     0.066483
      px      :     0.023610
      py      :     0.018680
 60 C s       :     2.781386  s :     2.781386
      pz      :     0.986966  p :     3.027331
      px      :     1.030130
      py      :     1.010235
      dz2     :     0.070647  d :     0.373375
      dxz     :     0.058694
      dyz     :     0.101959
      dx2y2   :     0.082233
      dxy     :     0.059843
      f0      :     0.006269  f :     0.037869
      f+1     :     0.004955
      f-1     :     0.004694
      f+2     :     0.003403
      f-2     :     0.007472
      f+3     :     0.005383
      f-3     :     0.005692
 61 C s       :     2.778697  s :     2.778697
      pz      :     0.998900  p :     3.025103
      px      :     1.017558
      py      :     1.008645
      dz2     :     0.090411  d :     0.400837
      dxz     :     0.080140
      dyz     :     0.060286
      dx2y2   :     0.070097
      dxy     :     0.099903
      f0      :     0.004797  f :     0.040469
      f+1     :     0.006772
      f-1     :     0.005630
      f+2     :     0.007021
      f-2     :     0.004735
      f+3     :     0.005551
      f-3     :     0.005964
 62 C s       :     2.769421  s :     2.769421
      pz      :     1.002493  p :     3.017600
      px      :     1.008814
      py      :     1.006293
      dz2     :     0.077400  d :     0.412437
      dxz     :     0.087286
      dyz     :     0.102149
      dx2y2   :     0.101054
      dxy     :     0.044548
      f0      :     0.009144  f :     0.043528
      f+1     :     0.004338
      f-1     :     0.005994
      f+2     :     0.006150
      f-2     :     0.007758
      f+3     :     0.005574
      f-3     :     0.004571
 63 C s       :     2.751803  s :     2.751803
      pz      :     0.986379  p :     3.023279
      px      :     1.012266
      py      :     1.024634
      dz2     :     0.104396  d :     0.453458
      dxz     :     0.065139
      dyz     :     0.086113
      dx2y2   :     0.093355
      dxy     :     0.104455
      f0      :     0.003718  f :     0.049363
      f+1     :     0.006844
      f-1     :     0.008808
      f+2     :     0.007120
      f-2     :     0.007832
      f+3     :     0.005201
      f-3     :     0.009840
 64 C s       :     2.773231  s :     2.773231
      pz      :     0.991227  p :     3.018318
      px      :     1.028837
      py      :     0.998254
      dz2     :     0.087219  d :     0.402126
      dxz     :     0.099035
      dyz     :     0.068343
      dx2y2   :     0.084563
      dxy     :     0.062967
      f0      :     0.006677  f :     0.041890
      f+1     :     0.005311
      f-1     :     0.008285
      f+2     :     0.005975
      f-2     :     0.004459
      f+3     :     0.007686
      f-3     :     0.003497
 65 H s       :     0.818772  s :     0.818772
      pz      :     0.014922  p :     0.065029
      px      :     0.034402
      py      :     0.015705
 66 H s       :     0.818113  s :     0.818113
      pz      :     0.021939  p :     0.058219
      px      :     0.017195
      py      :     0.019085
 67 H s       :     0.822541  s :     0.822541
      pz      :     0.026532  p :     0.057110
      px      :     0.018552
      py      :     0.012026
 68 H s       :     0.821943  s :     0.821943
      pz      :     0.013178  p :     0.058931
      px      :     0.019013
      py      :     0.026740
 69 H s       :     0.816682  s :     0.816682
      pz      :     0.017488  p :     0.060574
      px      :     0.029650
      py      :     0.013437
 70 H s       :     0.822057  s :     0.822057
      pz      :     0.016929  p :     0.054705
      px      :     0.011259
      py      :     0.026518
 71 H s       :     0.815618  s :     0.815618
      pz      :     0.013861  p :     0.061209
      px      :     0.029463
      py      :     0.017884
 72 H s       :     0.821535  s :     0.821535
      pz      :     0.025614  p :     0.048716
      px      :     0.011619
      py      :     0.011483
 73 H s       :     0.819477  s :     0.819477
      pz      :     0.011439  p :     0.050771
      px      :     0.013481
      py      :     0.025851
 74 H s       :     0.822516  s :     0.822516
      pz      :     0.022760  p :     0.063179
      px      :     0.025871
      py      :     0.014548
 75 C s       :     2.786253  s :     2.786253
      pz      :     1.012569  p :     3.037613
      px      :     1.022229
      py      :     1.002816
      dz2     :     0.083599  d :     0.374502
      dxz     :     0.050606
      dyz     :     0.102342
      dx2y2   :     0.053172
      dxy     :     0.084783
      f0      :     0.006890  f :     0.038964
      f+1     :     0.006924
      f-1     :     0.005157
      f+2     :     0.004836
      f-2     :     0.004903
      f+3     :     0.003683
      f-3     :     0.006572
 76 C s       :     2.775307  s :     2.775307
      pz      :     1.019775  p :     3.034454
      px      :     1.010724
      py      :     1.003955
      dz2     :     0.094384  d :     0.416554
      dxz     :     0.114105
      dyz     :     0.061837
      dx2y2   :     0.104724
      dxy     :     0.041504
      f0      :     0.007882  f :     0.042643
      f+1     :     0.006992
      f-1     :     0.005852
      f+2     :     0.004904
      f-2     :     0.008045
      f+3     :     0.003363
      f-3     :     0.005605
 77 C s       :     2.772567  s :     2.772567
      pz      :     1.010641  p :     3.031805
      px      :     1.016525
      py      :     1.004638
      dz2     :     0.111843  d :     0.407302
      dxz     :     0.058722
      dyz     :     0.049173
      dx2y2   :     0.076178
      dxy     :     0.111385
      f0      :     0.004278  f :     0.040742
      f+1     :     0.006152
      f-1     :     0.005238
      f+2     :     0.006712
      f-2     :     0.005928
      f+3     :     0.007234
      f-3     :     0.005200
 78 C s       :     2.796295  s :     2.796295
      pz      :     0.998072  p :     3.031897
      px      :     1.016315
      py      :     1.017510
      dz2     :     0.079016  d :     0.368730
      dxz     :     0.050807
      dyz     :     0.096594
      dx2y2   :     0.096514
      dxy     :     0.045800
      f0      :     0.004831  f :     0.035649
      f+1     :     0.006605
      f-1     :     0.005044
      f+2     :     0.004211
      f-2     :     0.006266
      f+3     :     0.005110
      f-3     :     0.003582
 79 C s       :     2.802044  s :     2.802044
      pz      :     1.009677  p :     3.027581
      px      :     1.013617
      py      :     1.004287
      dz2     :     0.073435  d :     0.352859
      dxz     :     0.092850
      dyz     :     0.044474
      dx2y2   :     0.077259
      dxy     :     0.064840
      f0      :     0.004884  f :     0.033682
      f+1     :     0.004327
      f-1     :     0.006533
      f+2     :     0.005175
      f-2     :     0.004025
      f+3     :     0.005741
      f-3     :     0.002996
 80 H s       :     0.819620  s :     0.819620
      pz      :     0.022180  p :     0.050657
      px      :     0.009760
      py      :     0.018717
 81 H s       :     0.807398  s :     0.807398
      pz      :     0.014933  p :     0.067771
      px      :     0.029607
      py      :     0.023231
 82 H s       :     0.822181  s :     0.822181
      pz      :     0.016587  p :     0.056497
      px      :     0.027198
      py      :     0.012712
 83 H s       :     0.820276  s :     0.820276
      pz      :     0.011766  p :     0.055302
      px      :     0.011472
      py      :     0.032063
 84 H s       :     0.819002  s :     0.819002
      pz      :     0.033843  p :     0.063083
      px      :     0.014685
      py      :     0.014555
 85 H s       :     0.817918  s :     0.817918
      pz      :     0.011826  p :     0.055390
      px      :     0.017789
      py      :     0.025775
 86 H s       :     0.825351  s :     0.825351
      pz      :     0.019914  p :     0.059526
      px      :     0.014561
      py      :     0.025050
 87 H s       :     0.826097  s :     0.826097
      pz      :     0.011659  p :     0.057449
      px      :     0.034197
      py      :     0.011593
 88 H s       :     0.824472  s :     0.824472
      pz      :     0.011655  p :     0.055838
      px      :     0.013581
      py      :     0.030603
 89 H s       :     0.826206  s :     0.826206
      pz      :     0.024993  p :     0.066653
      px      :     0.027428
      py      :     0.014232


                      *****************************
                      * 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      6.2136     6.0000    -0.2136     3.8743     3.8743     0.0000
  1 C      6.1015     6.0000    -0.1015     3.8799     3.8799     0.0000
  2 C      6.1782     6.0000    -0.1782     3.9241     3.9241     0.0000
  3 C      6.1408     6.0000    -0.1408     3.8914     3.8914     0.0000
  4 C      6.1969     6.0000    -0.1969     3.8792     3.8792     0.0000
  5 H      0.9094     1.0000     0.0906     0.9731     0.9731     0.0000
  6 H      0.9187     1.0000     0.0813     0.9766     0.9766     0.0000
  7 H      0.9181     1.0000     0.0819     0.9756     0.9756     0.0000
  8 H      0.9337     1.0000     0.0663     0.9853     0.9853     0.0000
  9 H      0.9153     1.0000     0.0847     0.9788     0.9788    -0.0000
 10 H      0.9230     1.0000     0.0770     0.9711     0.9711     0.0000
 11 H      0.9084     1.0000     0.0916     0.9728     0.9728    -0.0000
 12 H      0.9205     1.0000     0.0795     0.9804     0.9804    -0.0000
 13 H      0.9166     1.0000     0.0834     0.9753     0.9753    -0.0000
 14 H      0.9098     1.0000     0.0902     0.9758     0.9758    -0.0000
 15 C      6.1418     6.0000    -0.1418     3.9243     3.9243     0.0000
 16 C      6.1775     6.0000    -0.1775     3.9563     3.9563     0.0000
 17 C      6.1452     6.0000    -0.1452     3.8672     3.8672     0.0000
 18 C      6.1353     6.0000    -0.1353     3.8404     3.8404    -0.0000
 19 C      6.1565     6.0000    -0.1565     3.9205     3.9205     0.0000
 20 H      0.8979     1.0000     0.1021     0.9654     0.9654    -0.0000
 21 H      0.9185     1.0000     0.0815     0.9751     0.9751    -0.0000
 22 H      0.9648     1.0000     0.0352     0.9913     0.9913     0.0000
 23 H      0.9131     1.0000     0.0869     0.9756     0.9756     0.0000
 24 H      0.9366     1.0000     0.0634     0.9674     0.9674    -0.0000
 25 H      0.9237     1.0000     0.0763     0.9677     0.9677    -0.0000
 26 H      0.8898     1.0000     0.1102     0.9752     0.9752    -0.0000
 27 H      0.9884     1.0000     0.0116     0.9920     0.9920     0.0000
 28 H      0.9155     1.0000     0.0845     0.9683     0.9683     0.0000
 29 H      0.8979     1.0000     0.1021     0.9724     0.9724     0.0000
 30 C      6.1383     6.0000    -0.1383     3.8991     3.8991     0.0000
 31 C      6.1741     6.0000    -0.1741     3.9048     3.9048     0.0000
 32 C      6.1390     6.0000    -0.1390     3.8494     3.8494     0.0000
 33 C      6.1475     6.0000    -0.1475     3.8832     3.8832    -0.0000
 34 C      6.1932     6.0000    -0.1932     3.9018     3.9018     0.0000
 35 H      0.9133     1.0000     0.0867     0.9739     0.9739     0.0000
 36 H      0.9260     1.0000     0.0740     0.9764     0.9764     0.0000
 37 H      0.9220     1.0000     0.0780     0.9734     0.9734     0.0000
 38 H      0.9082     1.0000     0.0918     0.9740     0.9740    -0.0000
 39 H      0.9630     1.0000     0.0370     1.0029     1.0029     0.0000
 40 H      0.9235     1.0000     0.0765     0.9772     0.9772    -0.0000
 41 H      0.9259     1.0000     0.0741     0.9742     0.9742    -0.0000
 42 H      0.9090     1.0000     0.0910     0.9765     0.9765    -0.0000
 43 H      0.9222     1.0000     0.0778     0.9702     0.9702     0.0000
 44 H      0.8989     1.0000     0.1011     0.9750     0.9750     0.0000
 45 C      6.1940     6.0000    -0.1940     3.9162     3.9162     0.0000
 46 C      6.1622     6.0000    -0.1622     3.8674     3.8674    -0.0000
 47 C      6.1778     6.0000    -0.1778     3.8873     3.8873    -0.0000
 48 C      6.1689     6.0000    -0.1689     3.9408     3.9408     0.0000
 49 C      6.0896     6.0000    -0.0896     3.8954     3.8954    -0.0000
 50 H      0.9231     1.0000     0.0769     0.9740     0.9740     0.0000
 51 H      0.9129     1.0000     0.0871     0.9749     0.9749    -0.0000
 52 H      0.9232     1.0000     0.0768     0.9724     0.9724    -0.0000
 53 H      0.9120     1.0000     0.0880     0.9772     0.9772    -0.0000
 54 H      0.8980     1.0000     0.1020     0.9690     0.9690     0.0000
 55 H      0.9436     1.0000     0.0564     0.9706     0.9706    -0.0000
 56 H      0.9103     1.0000     0.0897     0.9769     0.9769     0.0000
 57 H      0.9127     1.0000     0.0873     0.9676     0.9676    -0.0000
 58 H      0.9157     1.0000     0.0843     0.9757     0.9757    -0.0000
 59 H      0.9537     1.0000     0.0463     0.9993     0.9993     0.0000
 60 C      6.1419     6.0000    -0.1419     3.8947     3.8947     0.0000
 61 C      6.1930     6.0000    -0.1930     3.8954     3.8954     0.0000
 62 C      6.1505     6.0000    -0.1505     3.8845     3.8845     0.0000
 63 C      6.1151     6.0000    -0.1151     3.8475     3.8475    -0.0000
 64 C      6.1824     6.0000    -0.1824     3.9123     3.9123    -0.0000
 65 H      0.9077     1.0000     0.0923     0.9828     0.9828    -0.0000
 66 H      0.9149     1.0000     0.0851     0.9758     0.9758    -0.0000
 67 H      0.9233     1.0000     0.0767     0.9749     0.9749    -0.0000
 68 H      0.9120     1.0000     0.0880     0.9740     0.9740     0.0000
 69 H      0.9326     1.0000     0.0674     0.9780     0.9780     0.0000
 70 H      0.9090     1.0000     0.0910     0.9730     0.9730    -0.0000
 71 H      0.9212     1.0000     0.0788     0.9670     0.9670     0.0000
 72 H      0.9666     1.0000     0.0334     0.9829     0.9829    -0.0000
 73 H      0.9283     1.0000     0.0717     0.9768     0.9768     0.0000
 74 H      0.8976     1.0000     0.1024     0.9718     0.9718     0.0000
 75 C      6.0995     6.0000    -0.0995     3.8722     3.8722    -0.0000
 76 C      6.2416     6.0000    -0.2416     3.8933     3.8933    -0.0000
 77 C      6.1208     6.0000    -0.1208     3.8607     3.8607    -0.0000
 78 C      6.1841     6.0000    -0.1841     3.8958     3.8958    -0.0000
 79 C      6.1853     6.0000    -0.1853     3.9232     3.9232    -0.0000
 80 H      0.8911     1.0000     0.1089     0.9664     0.9664     0.0000
 81 H      0.9275     1.0000     0.0725     0.9897     0.9897     0.0000
 82 H      0.9146     1.0000     0.0854     0.9676     0.9676    -0.0000
 83 H      0.9304     1.0000     0.0696     0.9766     0.9766    -0.0000
 84 H      0.9276     1.0000     0.0724     0.9846     0.9846    -0.0000
 85 H      0.9234     1.0000     0.0766     0.9763     0.9763    -0.0000
 86 H      0.9242     1.0000     0.0758     0.9740     0.9740    -0.0000
 87 H      0.9017     1.0000     0.0983     0.9730     0.9730    -0.0000
 88 H      0.9076     1.0000     0.0924     0.9710     0.9710    -0.0000
 89 H      0.9157     1.0000     0.0843     0.9839     0.9839    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9659 B(  0-C ,  4-C ) :   0.9633 B(  0-C ,  5-H ) :   0.9817 
B(  0-C ,  6-H ) :   0.9943 B(  1-C ,  2-C ) :   0.9821 B(  1-C ,  7-H ) :   0.9860 
B(  1-C ,  8-H ) :   0.9940 B(  2-C ,  3-C ) :   0.9801 B(  2-C ,  9-H ) :   0.9935 
B(  2-C , 10-H ) :   0.9963 B(  3-C ,  4-C ) :   0.9664 B(  3-C , 11-H ) :   0.9828 
B(  3-C , 12-H ) :   0.9959 B(  4-C , 13-H ) :   0.9920 B(  4-C , 14-H ) :   0.9936 
B( 15-C , 16-C ) :   0.9830 B( 15-C , 19-C ) :   0.9946 B( 15-C , 20-H ) :   0.9864 
B( 15-C , 21-H ) :   1.0112 B( 16-C , 17-C ) :   0.9851 B( 16-C , 22-H ) :   1.0038 
B( 16-C , 23-H ) :   0.9980 B( 17-C , 18-C ) :   0.9437 B( 17-C , 24-H ) :   0.9997 
B( 17-C , 25-H ) :   0.9927 B( 18-C , 19-C ) :   0.9513 B( 18-C , 26-H ) :   0.9999 
B( 18-C , 27-H ) :   1.0147 B( 19-C , 28-H ) :   0.9974 B( 19-C , 29-H ) :   0.9918 
B( 30-C , 31-C ) :   0.9805 B( 30-C , 34-C ) :   0.9724 B( 30-C , 35-H ) :   0.9805 
B( 30-C , 36-H ) :   0.9987 B( 31-C , 32-C ) :   0.9541 B( 31-C , 37-H ) :   1.0036 
B( 31-C , 38-H ) :   0.9844 B( 32-C , 33-C ) :   0.9653 B( 32-C , 39-H ) :   1.0001 
B( 32-C , 40-H ) :   0.9911 B( 33-C , 34-C ) :   0.9611 B( 33-C , 41-H ) :   0.9962 
B( 33-C , 42-H ) :   0.9860 B( 34-C , 43-H ) :   1.0076 B( 34-C , 44-H ) :   0.9853 
B( 45-C , 46-C ) :   0.9838 B( 45-C , 49-C ) :   0.9650 B( 45-C , 50-H ) :   0.9922 
B( 45-C , 51-H ) :   0.9945 B( 46-C , 47-C ) :   0.9492 B( 46-C , 52-H ) :   0.9881 
B( 46-C , 53-H ) :   0.9846 B( 47-C , 48-C ) :   0.9758 B( 47-C , 54-H ) :   0.9861 
B( 47-C , 55-H ) :   1.0035 B( 48-C , 49-C ) :   0.9899 B( 48-C , 56-H ) :   0.9814 
B( 48-C , 57-H ) :   0.9973 B( 49-C , 58-H ) :   0.9821 B( 49-C , 59-H ) :   0.9966 
B( 60-C , 61-C ) :   0.9724 B( 60-C , 64-C ) :   0.9698 B( 60-C , 65-H ) :   0.9880 
B( 60-C , 66-H ) :   0.9943 B( 61-C , 62-C ) :   0.9698 B( 61-C , 67-H ) :   0.9968 
B( 61-C , 68-H ) :   0.9896 B( 62-C , 63-C ) :   0.9551 B( 62-C , 69-H ) :   1.0033 
B( 62-C , 70-H ) :   0.9846 B( 63-C , 64-C ) :   0.9651 B( 63-C , 71-H ) :   0.9959 
B( 63-C , 72-H ) :   0.9884 B( 64-C , 73-H ) :   1.0004 B( 64-C , 74-H ) :   0.9874 
B( 75-C , 76-C ) :   0.9635 B( 75-C , 79-C ) :   0.9812 B( 75-C , 80-H ) :   0.9714 
B( 75-C , 81-H ) :   1.0029 B( 76-C , 77-C ) :   0.9641 B( 76-C , 82-H ) :   0.9887 
B( 76-C , 83-H ) :   0.9991 B( 77-C , 78-C ) :   0.9614 B( 77-C , 84-H ) :   0.9979 
B( 77-C , 85-H ) :   0.9925 B( 78-C , 79-C ) :   0.9808 B( 78-C , 86-H ) :   0.9981 
B( 78-C , 87-H ) :   0.9864 B( 79-C , 88-H ) :   0.9911 B( 79-C , 89-H ) :   0.9949 


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

Total SCF time: 0 days 0 hours 4 min 7 sec 

Total time                  ....     247.554 sec
Sum of individual times     ....     243.542 sec  ( 98.4%)

Fock matrix formation       ....     229.765 sec  ( 92.8%)
  Split-RI-J                ....      21.170 sec  (  9.2% of F)
  Chain of spheres X        ....     207.684 sec  ( 90.4% of F)
Diagonalization             ....       2.142 sec  (  0.9%)
Density matrix formation    ....       0.336 sec  (  0.1%)
Population analysis         ....       0.517 sec  (  0.2%)
Initial guess               ....       2.023 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.660 sec  (  0.7%)
SOSCF solution              ....       1.926 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 298.2 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 (    0.133 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.856 sec)

-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------

Dimension of the orbital-basis         ... 1290
Dimension of the aux-basis             ... 3180
Transformation of internal MOs         ...    0- 119
Transformation of internal/external MOs...    0- 119 to  120-1289
Number Format for Storage              ... Double (8 Byte)
Integral mode                          ... Direct

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    1.738 sec)
  Aux angular momentum 1               ... done (    2.705 sec)
  Aux angular momentum 2               ... done (    2.829 sec)
  Aux angular momentum 3               ... done (    1.843 sec)
  Aux angular momentum 4               ... done (    0.772 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.125 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.762 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.878 sec

  Phase 2 completed in     7.261 sec
RI-Integral transformation completed in    17.394 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 =  1262.860 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.078027728 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                  ...    24040
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4103.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6526e-01 (   9.5 sec)
     CP-SCF ITERATION   1:   3.5172e-02 (   9.6 sec)
     CP-SCF ITERATION   2:   7.8175e-03 (   9.8 sec)
     CP-SCF ITERATION   3:   1.5441e-03 (   9.8 sec)
     CP-SCF ITERATION   4:   4.4905e-04 (   9.8 sec)
     CP-SCF ITERATION   5:   1.0617e-04 (   9.7 sec)
     CP-SCF ITERATION   6:   2.8957e-05 (  10.0 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                  ...   402187
Total number of batches                      ...     6331
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4469
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 :   -0.220569
   1 C :   -0.110397
   2 C :   -0.185250
   3 C :   -0.148824
   4 C :   -0.204030
   5 H :    0.093863
   6 H :    0.085389
   7 H :    0.085887
   8 H :    0.070206
   9 H :    0.088514
  10 H :    0.080820
  11 H :    0.095210
  12 H :    0.083417
  13 H :    0.087093
  14 H :    0.094002
  15 C :   -0.149196
  16 C :   -0.184332
  17 C :   -0.153344
  18 C :   -0.143348
  19 C :   -0.165766
  20 H :    0.105805
  21 H :    0.085812
  22 H :    0.038951
  23 H :    0.090476
  24 H :    0.067328
  25 H :    0.080654
  26 H :    0.114423
  27 H :    0.015225
  28 H :    0.088408
  29 H :    0.105948
  30 C :   -0.146051
  31 C :   -0.182248
  32 C :   -0.146655
  33 C :   -0.154970
  34 C :   -0.201339
  35 H :    0.090345
  36 H :    0.078047
  37 H :    0.081908
  38 H :    0.095708
  39 H :    0.040896
  40 H :    0.080676
  41 H :    0.078220
  42 H :    0.094994
  43 H :    0.081677
  44 H :    0.104927
  45 C :   -0.201588
  46 C :   -0.169922
  47 C :   -0.185697
  48 C :   -0.177038
  49 C :   -0.097751
  50 H :    0.080715
  51 H :    0.091144
  52 H :    0.080743
  53 H :    0.091945
  54 H :    0.106180
  55 H :    0.059976
  56 H :    0.093668
  57 H :    0.091225
  58 H :    0.088108
  59 H :    0.050558
  60 C :   -0.148892
  61 C :   -0.200792
  62 C :   -0.158433
  63 C :   -0.122822
  64 C :   -0.190587
  65 H :    0.095988
  66 H :    0.088876
  67 H :    0.080635
  68 H :    0.091710
  69 H :    0.071381
  70 H :    0.094769
  71 H :    0.083413
  72 H :    0.037106
  73 H :    0.075770
  74 H :    0.106083
  75 C :   -0.107121
  76 C :   -0.248914
  77 C :   -0.128843
  78 C :   -0.191811
  79 C :   -0.192737
  80 H :    0.112642
  81 H :    0.076318
  82 H :    0.089496
  83 H :    0.073562
  84 H :    0.076422
  85 H :    0.080513
  86 H :    0.079546
  87 H :    0.101902
  88 H :    0.096160
  89 H :    0.087885
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238117
   1 C :   -0.250450
   2 C :   -0.259598
   3 C :   -0.247518
   4 C :   -0.230905
   5 H :    0.125966
   6 H :    0.119443
   7 H :    0.124307
   8 H :    0.127619
   9 H :    0.122405
  10 H :    0.129200
  11 H :    0.126039
  12 H :    0.121280
  13 H :    0.121336
  14 H :    0.110814
  15 C :   -0.238094
  16 C :   -0.250713
  17 C :   -0.270016
  18 C :   -0.250920
  19 C :   -0.240108
  20 H :    0.126709
  21 H :    0.118244
  22 H :    0.125054
  23 H :    0.124151
  24 H :    0.131106
  25 H :    0.126740
  26 H :    0.109460
  27 H :    0.133963
  28 H :    0.129313
  29 H :    0.122888
  30 C :   -0.257664
  31 C :   -0.246240
  32 C :   -0.245623
  33 C :   -0.244353
  34 C :   -0.242695
  35 H :    0.123656
  36 H :    0.126863
  37 H :    0.126866
  38 H :    0.124019
  39 H :    0.129136
  40 H :    0.126104
  41 H :    0.114467
  42 H :    0.124086
  43 H :    0.128927
  44 H :    0.118911
  45 C :   -0.243908
  46 C :   -0.244139
  47 C :   -0.243127
  48 C :   -0.246636
  49 C :   -0.244215
  50 H :    0.121785
  51 H :    0.120154
  52 H :    0.131031
  53 H :    0.114630
  54 H :    0.113857
  55 H :    0.121440
  56 H :    0.128612
  57 H :    0.120876
  58 H :    0.131655
  59 H :    0.115223
  60 C :   -0.223581
  61 C :   -0.248677
  62 C :   -0.246387
  63 C :   -0.280420
  64 C :   -0.239100
  65 H :    0.118037
  66 H :    0.125400
  67 H :    0.122065
  68 H :    0.120869
  69 H :    0.124283
  70 H :    0.125003
  71 H :    0.124729
  72 H :    0.131218
  73 H :    0.131328
  74 H :    0.116067
  75 C :   -0.240784
  76 C :   -0.272248
  77 C :   -0.255417
  78 C :   -0.236537
  79 C :   -0.220237
  80 H :    0.131639
  81 H :    0.126465
  82 H :    0.123078
  83 H :    0.126070
  84 H :    0.119655
  85 H :    0.128366
  86 H :    0.116853
  87 H :    0.118381
  88 H :    0.121568
  89 H :    0.109016

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.799156  s :     2.799156
      pz      :     1.021819  p :     3.010336
      px      :     0.984197
      py      :     1.004320
      dz2     :     0.071729  d :     0.387132
      dxz     :     0.090046
      dyz     :     0.057601
      dx2y2   :     0.105563
      dxy     :     0.062193
      f0      :     0.004042  f :     0.041494
      f+1     :     0.007217
      f-1     :     0.004982
      f+2     :     0.006614
      f-2     :     0.005502
      f+3     :     0.005345
      f-3     :     0.007791
  1 C s       :     2.782077  s :     2.782077
      pz      :     0.998993  p :     2.996915
      px      :     0.998445
      py      :     0.999477
      dz2     :     0.064530  d :     0.424768
      dxz     :     0.097061
      dyz     :     0.093007
      dx2y2   :     0.064800
      dxy     :     0.105370
      f0      :     0.005244  f :     0.046691
      f+1     :     0.006203
      f-1     :     0.007698
      f+2     :     0.005523
      f-2     :     0.007618
      f+3     :     0.007149
      f-3     :     0.007254
  2 C s       :     2.771435  s :     2.771435
      pz      :     0.996918  p :     2.999141
      px      :     1.004544
      py      :     0.997679
      dz2     :     0.104420  d :     0.441279
      dxz     :     0.090373
      dyz     :     0.050873
      dx2y2   :     0.113439
      dxy     :     0.082174
      f0      :     0.004654  f :     0.047744
      f+1     :     0.007560
      f-1     :     0.006176
      f+2     :     0.005723
      f-2     :     0.008633
      f+3     :     0.007495
      f-3     :     0.007503
  3 C s       :     2.781678  s :     2.781678
      pz      :     1.010118  p :     3.005011
      px      :     1.002504
      py      :     0.992388
      dz2     :     0.056183  d :     0.415412
      dxz     :     0.096890
      dyz     :     0.094984
      dx2y2   :     0.098623
      dxy     :     0.068732
      f0      :     0.006886  f :     0.045417
      f+1     :     0.006065
      f-1     :     0.005054
      f+2     :     0.006655
      f-2     :     0.006679
      f+3     :     0.007670
      f-3     :     0.006408
  4 C s       :     2.795925  s :     2.795925
      pz      :     1.011360  p :     3.005565
      px      :     0.982626
      py      :     1.011579
      dz2     :     0.091473  d :     0.389156
      dxz     :     0.059863
      dyz     :     0.054856
      dx2y2   :     0.081387
      dxy     :     0.101576
      f0      :     0.004996  f :     0.040259
      f+1     :     0.004020
      f-1     :     0.005069
      f+2     :     0.006911
      f-2     :     0.006100
      f+3     :     0.007652
      f-3     :     0.005512
  5 H s       :     0.814135  s :     0.814135
      pz      :     0.014103  p :     0.059899
      px      :     0.011718
      py      :     0.034078
  6 H s       :     0.813401  s :     0.813401
      pz      :     0.030966  p :     0.067157
      px      :     0.021350
      py      :     0.014840
  7 H s       :     0.812974  s :     0.812974
      pz      :     0.018352  p :     0.062719
      px      :     0.022621
      py      :     0.021747
  8 H s       :     0.812778  s :     0.812778
      pz      :     0.027098  p :     0.059603
      px      :     0.015187
      py      :     0.017318
  9 H s       :     0.813979  s :     0.813979
      pz      :     0.013985  p :     0.063616
      px      :     0.013921
      py      :     0.035710
 10 H s       :     0.809103  s :     0.809103
      pz      :     0.032078  p :     0.061697
      px      :     0.013513
      py      :     0.016107
 11 H s       :     0.817281  s :     0.817281
      pz      :     0.018753  p :     0.056680
      px      :     0.012881
      py      :     0.025045
 12 H s       :     0.811185  s :     0.811185
      pz      :     0.021834  p :     0.067535
      px      :     0.029018
      py      :     0.016682
 13 H s       :     0.817941  s :     0.817941
      pz      :     0.034063  p :     0.060723
      px      :     0.013448
      py      :     0.013212
 14 H s       :     0.817457  s :     0.817457
      pz      :     0.017947  p :     0.071729
      px      :     0.023210
      py      :     0.030572
 15 C s       :     2.752739  s :     2.752739
      pz      :     1.013419  p :     3.006464
      px      :     0.988840
      py      :     1.004204
      dz2     :     0.098600  d :     0.431391
      dxz     :     0.084918
      dyz     :     0.048772
      dx2y2   :     0.099028
      dxy     :     0.100072
      f0      :     0.005626  f :     0.047500
      f+1     :     0.005977
      f-1     :     0.006593
      f+2     :     0.008215
      f-2     :     0.005460
      f+3     :     0.007608
      f-3     :     0.008021
 16 C s       :     2.759316  s :     2.759316
      pz      :     1.002648  p :     2.997284
      px      :     0.987818
      py      :     1.006818
      dz2     :     0.107238  d :     0.443763
      dxz     :     0.100121
      dyz     :     0.057372
      dx2y2   :     0.094445
      dxy     :     0.084586
      f0      :     0.006414  f :     0.050350
      f+1     :     0.008484
      f-1     :     0.007156
      f+2     :     0.007737
      f-2     :     0.005668
      f+3     :     0.007467
      f-3     :     0.007425
 17 C s       :     2.750901  s :     2.750901
      pz      :     1.007831  p :     3.000073
      px      :     0.988769
      py      :     1.003473
      dz2     :     0.087661  d :     0.466844
      dxz     :     0.111876
      dyz     :     0.089777
      dx2y2   :     0.061384
      dxy     :     0.116145
      f0      :     0.007828  f :     0.052198
      f+1     :     0.009370
      f-1     :     0.006148
      f+2     :     0.006838
      f-2     :     0.008093
      f+3     :     0.008024
      f-3     :     0.005899
 18 C s       :     2.761064  s :     2.761064
      pz      :     0.985398  p :     3.004031
      px      :     0.994975
      py      :     1.023658
      dz2     :     0.089175  d :     0.437799
      dxz     :     0.089996
      dyz     :     0.083120
      dx2y2   :     0.098354
      dxy     :     0.077154
      f0      :     0.005054  f :     0.048025
      f+1     :     0.007807
      f-1     :     0.006246
      f+2     :     0.006289
      f-2     :     0.009127
      f+3     :     0.006006
      f-3     :     0.007495
 19 C s       :     2.769503  s :     2.769503
      pz      :     1.011099  p :     3.000257
      px      :     0.988080
      py      :     1.001079
      dz2     :     0.069038  d :     0.424157
      dxz     :     0.095302
      dyz     :     0.082456
      dx2y2   :     0.103004
      dxy     :     0.074356
      f0      :     0.008259  f :     0.046191
      f+1     :     0.005986
      f-1     :     0.004405
      f+2     :     0.007670
      f-2     :     0.006334
      f+3     :     0.006556
      f-3     :     0.006982
 20 H s       :     0.805892  s :     0.805892
      pz      :     0.015693  p :     0.067400
      px      :     0.017214
      py      :     0.034493
 21 H s       :     0.808902  s :     0.808902
      pz      :     0.035933  p :     0.072854
      px      :     0.018268
      py      :     0.018654
 22 H s       :     0.815894  s :     0.815894
      pz      :     0.028841  p :     0.059053
      px      :     0.015720
      py      :     0.014492
 23 H s       :     0.811894  s :     0.811894
      pz      :     0.013641  p :     0.063955
      px      :     0.015952
      py      :     0.034362
 24 H s       :     0.804529  s :     0.804529
      pz      :     0.015768  p :     0.064365
      px      :     0.022010
      py      :     0.026588
 25 H s       :     0.809684  s :     0.809684
      pz      :     0.026075  p :     0.063576
      px      :     0.019254
      py      :     0.018247
 26 H s       :     0.813968  s :     0.813968
      pz      :     0.023648  p :     0.076572
      px      :     0.015327
      py      :     0.037597
 27 H s       :     0.805257  s :     0.805257
      pz      :     0.028334  p :     0.060780
      px      :     0.013438
      py      :     0.019007
 28 H s       :     0.804474  s :     0.804474
      pz      :     0.017702  p :     0.066213
      px      :     0.015948
      py      :     0.032563
 29 H s       :     0.814166  s :     0.814166
      pz      :     0.019715  p :     0.062946
      px      :     0.029650
      py      :     0.013580
 30 C s       :     2.772897  s :     2.772897
      pz      :     1.003873  p :     2.999865
      px      :     0.999202
      py      :     0.996790
      dz2     :     0.074806  d :     0.436177
      dxz     :     0.073168
      dyz     :     0.093009
      dx2y2   :     0.111787
      dxy     :     0.083407
      f0      :     0.004809  f :     0.048725
      f+1     :     0.005076
      f-1     :     0.006976
      f+2     :     0.009334
      f-2     :     0.004669
      f+3     :     0.010596
      f-3     :     0.007265
 31 C s       :     2.782018  s :     2.782018
      pz      :     1.007957  p :     2.994606
      px      :     0.999382
      py      :     0.987267
      dz2     :     0.069226  d :     0.423311
      dxz     :     0.085054
      dyz     :     0.078559
      dx2y2   :     0.087352
      dxy     :     0.103121
      f0      :     0.004410  f :     0.046305
      f+1     :     0.009077
      f-1     :     0.004140
      f+2     :     0.005130
      f-2     :     0.007050
      f+3     :     0.009771
      f-3     :     0.006727
 32 C s       :     2.784824  s :     2.784824
      pz      :     1.006185  p :     2.995530
      px      :     0.988048
      py      :     1.001297
      dz2     :     0.099132  d :     0.419180
      dxz     :     0.049476
      dyz     :     0.071061
      dx2y2   :     0.103843
      dxy     :     0.095669
      f0      :     0.006696  f :     0.046088
      f+1     :     0.002168
      f-1     :     0.005336
      f+2     :     0.007266
      f-2     :     0.008425
      f+3     :     0.007427
      f-3     :     0.008770
 33 C s       :     2.766489  s :     2.766489
      pz      :     1.015401  p :     3.014295
      px      :     0.991346
      py      :     1.007547
      dz2     :     0.045588  d :     0.416881
      dxz     :     0.093118
      dyz     :     0.095092
      dx2y2   :     0.103288
      dxy     :     0.079796
      f0      :     0.003853  f :     0.046690
      f+1     :     0.006557
      f-1     :     0.007297
      f+2     :     0.006577
      f-2     :     0.004355
      f+3     :     0.007898
      f-3     :     0.010152
 34 C s       :     2.781237  s :     2.781237
      pz      :     1.019558  p :     2.994703
      px      :     0.980735
      py      :     0.994411
      dz2     :     0.043728  d :     0.422311
      dxz     :     0.083292
      dyz     :     0.092552
      dx2y2   :     0.097068
      dxy     :     0.105671
      f0      :     0.003682  f :     0.044444
      f+1     :     0.004979
      f-1     :     0.004597
      f+2     :     0.006570
      f-2     :     0.007354
      f+3     :     0.008755
      f-3     :     0.008507
 35 H s       :     0.816575  s :     0.816575
      pz      :     0.031132  p :     0.059769
      px      :     0.012385
      py      :     0.016252
 36 H s       :     0.809869  s :     0.809869
      pz      :     0.020560  p :     0.063268
      px      :     0.028763
      py      :     0.013945
 37 H s       :     0.811094  s :     0.811094
      pz      :     0.030116  p :     0.062040
      px      :     0.017120
      py      :     0.014804
 38 H s       :     0.816363  s :     0.816363
      pz      :     0.017390  p :     0.059618
      px      :     0.015338
      py      :     0.026890
 39 H s       :     0.806245  s :     0.806245
      pz      :     0.038258  p :     0.064618
      px      :     0.012900
      py      :     0.013460
 40 H s       :     0.817087  s :     0.817087
      pz      :     0.015113  p :     0.056809
      px      :     0.029326
      py      :     0.012370
 41 H s       :     0.814289  s :     0.814289
      pz      :     0.028764  p :     0.071243
      px      :     0.016021
      py      :     0.026459
 42 H s       :     0.808948  s :     0.808948
      pz      :     0.024888  p :     0.066967
      px      :     0.026157
      py      :     0.015922
 43 H s       :     0.810907  s :     0.810907
      pz      :     0.023263  p :     0.060166
      px      :     0.021201
      py      :     0.015702
 44 H s       :     0.816141  s :     0.816141
      pz      :     0.029733  p :     0.064948
      px      :     0.015891
      py      :     0.019324
 45 C s       :     2.781854  s :     2.781854
      pz      :     0.992040  p :     2.990736
      px      :     1.011188
      py      :     0.987508
      dz2     :     0.118672  d :     0.426045
      dxz     :     0.060439
      dyz     :     0.100979
      dx2y2   :     0.031236
      dxy     :     0.114720
      f0      :     0.007134  f :     0.045272
      f+1     :     0.008182
      f-1     :     0.008208
      f+2     :     0.008164
      f-2     :     0.006166
      f+3     :     0.001898
      f-3     :     0.005521
 46 C s       :     2.782141  s :     2.782141
      pz      :     0.997163  p :     2.998642
      px      :     0.998615
      py      :     1.002864
      dz2     :     0.083689  d :     0.417905
      dxz     :     0.076536
      dyz     :     0.102651
      dx2y2   :     0.093072
      dxy     :     0.061957
      f0      :     0.008454  f :     0.045451
      f+1     :     0.004963
      f-1     :     0.008385
      f+2     :     0.005169
      f-2     :     0.006419
      f+3     :     0.007074
      f-3     :     0.004988
 47 C s       :     2.773585  s :     2.773585
      pz      :     0.987994  p :     3.007065
      px      :     1.021556
      py      :     0.997515
      dz2     :     0.085444  d :     0.417399
      dxz     :     0.087874
      dyz     :     0.100974
      dx2y2   :     0.065422
      dxy     :     0.077684
      f0      :     0.007836  f :     0.045078
      f+1     :     0.005090
      f-1     :     0.008974
      f+2     :     0.007185
      f-2     :     0.005966
      f+3     :     0.004869
      f-3     :     0.005159
 48 C s       :     2.763466  s :     2.763466
      pz      :     0.987448  p :     2.998458
      px      :     1.012863
      py      :     0.998148
      dz2     :     0.108515  d :     0.436864
      dxz     :     0.067554
      dyz     :     0.102058
      dx2y2   :     0.107264
      dxy     :     0.051473
      f0      :     0.007406  f :     0.047848
      f+1     :     0.008390
      f-1     :     0.009602
      f+2     :     0.005564
      f-2     :     0.005750
      f+3     :     0.006822
      f-3     :     0.004315
 49 C s       :     2.762824  s :     2.762824
      pz      :     0.995271  p :     3.001111
      px      :     1.003057
      py      :     1.002784
      dz2     :     0.067885  d :     0.431559
      dxz     :     0.083859
      dyz     :     0.109131
      dx2y2   :     0.098414
      dxy     :     0.072271
      f0      :     0.007304  f :     0.048720
      f+1     :     0.003855
      f-1     :     0.010651
      f+2     :     0.005675
      f-2     :     0.008295
      f+3     :     0.006696
      f-3     :     0.006244
 50 H s       :     0.817557  s :     0.817557
      pz      :     0.012580  p :     0.060658
      px      :     0.027398
      py      :     0.020680
 51 H s       :     0.816918  s :     0.816918
      pz      :     0.013274  p :     0.062927
      px      :     0.028196
      py      :     0.021458
 52 H s       :     0.815625  s :     0.815625
      pz      :     0.011957  p :     0.053344
      px      :     0.030605
      py      :     0.010782
 53 H s       :     0.817310  s :     0.817310
      pz      :     0.028698  p :     0.068061
      px      :     0.021907
      py      :     0.017456
 54 H s       :     0.815989  s :     0.815989
      pz      :     0.020327  p :     0.070154
      px      :     0.025398
      py      :     0.024430
 55 H s       :     0.814793  s :     0.814793
      pz      :     0.017319  p :     0.063767
      px      :     0.032272
      py      :     0.014177
 56 H s       :     0.811143  s :     0.811143
      pz      :     0.015325  p :     0.060246
      px      :     0.015608
      py      :     0.029314
 57 H s       :     0.811136  s :     0.811136
      pz      :     0.015333  p :     0.067988
      px      :     0.037467
      py      :     0.015188
 58 H s       :     0.807139  s :     0.807139
      pz      :     0.014933  p :     0.061206
      px      :     0.033646
      py      :     0.012627
 59 H s       :     0.812623  s :     0.812623
      pz      :     0.026320  p :     0.072154
      px      :     0.025550
      py      :     0.020283
 60 C s       :     2.779692  s :     2.779692
      pz      :     0.978196  p :     3.001291
      px      :     1.022223
      py      :     1.000873
      dz2     :     0.076117  d :     0.399036
      dxz     :     0.064038
      dyz     :     0.106259
      dx2y2   :     0.087279
      dxy     :     0.065342
      f0      :     0.007073  f :     0.043562
      f+1     :     0.005715
      f-1     :     0.005693
      f+2     :     0.004154
      f-2     :     0.008174
      f+3     :     0.006316
      f-3     :     0.006437
 61 C s       :     2.776935  s :     2.776935
      pz      :     0.990560  p :     2.999257
      px      :     1.009116
      py      :     0.999581
      dz2     :     0.095369  d :     0.426219
      dxz     :     0.085657
      dyz     :     0.065172
      dx2y2   :     0.075334
      dxy     :     0.104686
      f0      :     0.005535  f :     0.046266
      f+1     :     0.007798
      f-1     :     0.006415
      f+2     :     0.007761
      f-2     :     0.005471
      f+3     :     0.006577
      f-3     :     0.006710
 62 C s       :     2.767650  s :     2.767650
      pz      :     0.993247  p :     2.991718
      px      :     1.000605
      py      :     0.997866
      dz2     :     0.082009  d :     0.437625
      dxz     :     0.092625
      dyz     :     0.107076
      dx2y2   :     0.106014
      dxy     :     0.049902
      f0      :     0.009865  f :     0.049394
      f+1     :     0.005215
      f-1     :     0.006793
      f+2     :     0.007419
      f-2     :     0.008489
      f+3     :     0.006293
      f-3     :     0.005320
 63 C s       :     2.749962  s :     2.749962
      pz      :     0.978262  p :     2.996862
      px      :     1.003746
      py      :     1.014854
      dz2     :     0.108829  d :     0.478155
      dxz     :     0.070528
      dyz     :     0.091582
      dx2y2   :     0.097961
      dxy     :     0.109255
      f0      :     0.004619  f :     0.055441
      f+1     :     0.007609
      f-1     :     0.009644
      f+2     :     0.007967
      f-2     :     0.008768
      f+3     :     0.006061
      f-3     :     0.010773
 64 C s       :     2.771483  s :     2.771483
      pz      :     0.982157  p :     2.992438
      px      :     1.020163
      py      :     0.990118
      dz2     :     0.092100  d :     0.427477
      dxz     :     0.103753
      dyz     :     0.073763
      dx2y2   :     0.089189
      dxy     :     0.068671
      f0      :     0.007531  f :     0.047703
      f+1     :     0.006176
      f-1     :     0.009069
      f+2     :     0.006767
      f-2     :     0.005403
      f+3     :     0.008441
      f-3     :     0.004315
 65 H s       :     0.811485  s :     0.811485
      pz      :     0.016383  p :     0.070478
      px      :     0.037061
      py      :     0.017034
 66 H s       :     0.810793  s :     0.810793
      pz      :     0.024031  p :     0.063807
      px      :     0.018798
      py      :     0.020978
 67 H s       :     0.815145  s :     0.815145
      pz      :     0.029045  p :     0.062790
      px      :     0.020301
      py      :     0.013444
 68 H s       :     0.814641  s :     0.814641
      pz      :     0.014512  p :     0.064489
      px      :     0.020836
      py      :     0.029141
 69 H s       :     0.809344  s :     0.809344
      pz      :     0.019147  p :     0.066373
      px      :     0.032386
      py      :     0.014840
 70 H s       :     0.814782  s :     0.814782
      pz      :     0.018661  p :     0.060215
      px      :     0.012589
      py      :     0.028966
 71 H s       :     0.808275  s :     0.808275
      pz      :     0.015304  p :     0.066996
      px      :     0.032066
      py      :     0.019625
 72 H s       :     0.814203  s :     0.814203
      pz      :     0.028397  p :     0.054579
      px      :     0.013160
      py      :     0.013022
 73 H s       :     0.812129  s :     0.812129
      pz      :     0.012914  p :     0.056543
      px      :     0.015080
      py      :     0.028549
 74 H s       :     0.815217  s :     0.815217
      pz      :     0.024723  p :     0.068717
      px      :     0.028054
      py      :     0.015939
 75 C s       :     2.784574  s :     2.784574
      pz      :     1.003573  p :     3.011052
      px      :     1.013457
      py      :     0.994023
      dz2     :     0.088906  d :     0.400499
      dxz     :     0.055716
      dyz     :     0.107166
      dx2y2   :     0.058346
      dxy     :     0.090364
      f0      :     0.007651  f :     0.044659
      f+1     :     0.007614
      f-1     :     0.006327
      f+2     :     0.005540
      f-2     :     0.005659
      f+3     :     0.004480
      f-3     :     0.007389
 76 C s       :     2.773545  s :     2.773545
      pz      :     1.010006  p :     3.008068
      px      :     1.001984
      py      :     0.996078
      dz2     :     0.099124  d :     0.442088
      dxz     :     0.118674
      dyz     :     0.067455
      dx2y2   :     0.109718
      dxy     :     0.047116
      f0      :     0.008726  f :     0.048547
      f+1     :     0.007807
      f-1     :     0.006792
      f+2     :     0.005967
      f-2     :     0.008729
      f+3     :     0.004117
      f-3     :     0.006408
 77 C s       :     2.770804  s :     2.770804
      pz      :     1.002159  p :     3.005259
      px      :     1.007154
      py      :     0.995946
      dz2     :     0.116369  d :     0.432738
      dxz     :     0.064439
      dyz     :     0.054749
      dx2y2   :     0.081293
      dxy     :     0.115889
      f0      :     0.005233  f :     0.046616
      f+1     :     0.006939
      f-1     :     0.005995
      f+2     :     0.007482
      f-2     :     0.006742
      f+3     :     0.008220
      f-3     :     0.006005
 78 C s       :     2.794576  s :     2.794576
      pz      :     0.988888  p :     3.005912
      px      :     1.008492
      py      :     1.008533
      dz2     :     0.084093  d :     0.394756
      dxz     :     0.056542
      dyz     :     0.101155
      dx2y2   :     0.101381
      dxy     :     0.051585
      f0      :     0.005648  f :     0.041293
      f+1     :     0.007449
      f-1     :     0.005811
      f+2     :     0.005048
      f-2     :     0.006983
      f+3     :     0.006031
      f-3     :     0.004322
 79 C s       :     2.800325  s :     2.800325
      pz      :     1.000689  p :     3.001849
      px      :     1.005079
      py      :     0.996081
      dz2     :     0.078797  d :     0.378846
      dxz     :     0.097837
      dyz     :     0.049725
      dx2y2   :     0.082057
      dxy     :     0.070430
      f0      :     0.005648  f :     0.039217
      f+1     :     0.005312
      f-1     :     0.007227
      f+2     :     0.005882
      f-2     :     0.004735
      f+3     :     0.006613
      f-3     :     0.003800
 80 H s       :     0.812430  s :     0.812430
      pz      :     0.024302  p :     0.055931
      px      :     0.011068
      py      :     0.020561
 81 H s       :     0.800103  s :     0.800103
      pz      :     0.016304  p :     0.073432
      px      :     0.032049
      py      :     0.025079
 82 H s       :     0.814715  s :     0.814715
      pz      :     0.018373  p :     0.062207
      px      :     0.029707
      py      :     0.014127
 83 H s       :     0.812751  s :     0.812751
      pz      :     0.013242  p :     0.061178
      px      :     0.012901
      py      :     0.035036
 84 H s       :     0.811543  s :     0.811543
      pz      :     0.036722  p :     0.068802
      px      :     0.016114
      py      :     0.015965
 85 H s       :     0.810547  s :     0.810547
      pz      :     0.013195  p :     0.061087
      px      :     0.019675
      py      :     0.028217
 86 H s       :     0.817887  s :     0.817887
      pz      :     0.021861  p :     0.065260
      px      :     0.015974
      py      :     0.027424
 87 H s       :     0.818738  s :     0.818738
      pz      :     0.012983  p :     0.062881
      px      :     0.036987
      py      :     0.012912
 88 H s       :     0.817089  s :     0.817089
      pz      :     0.012986  p :     0.061343
      px      :     0.015102
      py      :     0.033254
 89 H s       :     0.818757  s :     0.818757
      pz      :     0.027088  p :     0.072227
      px      :     0.029579
      py      :     0.015560


                      *****************************
                      * 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      6.2206     6.0000    -0.2206     3.9889     3.6539     0.3350
  1 C      6.1104     6.0000    -0.1104     3.9884     3.6661     0.3223
  2 C      6.1852     6.0000    -0.1852     4.0308     3.7131     0.3177
  3 C      6.1488     6.0000    -0.1488     4.0000     3.6785     0.3215
  4 C      6.2040     6.0000    -0.2040     3.9918     3.6610     0.3308
  5 H      0.9061     1.0000     0.0939     0.9834     0.9278     0.0556
  6 H      0.9146     1.0000     0.0854     0.9860     0.9340     0.0520
  7 H      0.9141     1.0000     0.0859     0.9850     0.9329     0.0520
  8 H      0.9298     1.0000     0.0702     0.9951     0.9406     0.0546
  9 H      0.9115     1.0000     0.0885     0.9882     0.9363     0.0519
 10 H      0.9192     1.0000     0.0808     0.9809     0.9273     0.0537
 11 H      0.9048     1.0000     0.0952     0.9820     0.9282     0.0538
 12 H      0.9166     1.0000     0.0834     0.9895     0.9383     0.0512
 13 H      0.9129     1.0000     0.0871     0.9850     0.9306     0.0545
 14 H      0.9060     1.0000     0.0940     0.9850     0.9350     0.0500
 15 C      6.1492     6.0000    -0.1492     4.0317     3.7158     0.3159
 16 C      6.1843     6.0000    -0.1843     4.0632     3.7410     0.3222
 17 C      6.1533     6.0000    -0.1533     3.9781     3.6567     0.3214
 18 C      6.1433     6.0000    -0.1433     3.9524     3.6247     0.3277
 19 C      6.1658     6.0000    -0.1658     4.0333     3.7066     0.3267
 20 H      0.8942     1.0000     0.1058     0.9749     0.9237     0.0511
 21 H      0.9142     1.0000     0.0858     0.9840     0.9343     0.0496
 22 H      0.9610     1.0000     0.0390     1.0029     0.9446     0.0582
 23 H      0.9095     1.0000     0.0905     0.9848     0.9317     0.0531
 24 H      0.9327     1.0000     0.0673     0.9783     0.9229     0.0554
 25 H      0.9193     1.0000     0.0807     0.9774     0.9241     0.0533
 26 H      0.8856     1.0000     0.1144     0.9828     0.9356     0.0472
 27 H      0.9848     1.0000     0.0152     1.0049     0.9430     0.0619
 28 H      0.9116     1.0000     0.0884     0.9779     0.9247     0.0532
 29 H      0.8941     1.0000     0.1059     0.9810     0.9291     0.0519
 30 C      6.1461     6.0000    -0.1461     4.0048     3.6879     0.3169
 31 C      6.1822     6.0000    -0.1822     4.0152     3.6902     0.3250
 32 C      6.1467     6.0000    -0.1467     3.9597     3.6310     0.3287
 33 C      6.1550     6.0000    -0.1550     3.9923     3.6738     0.3185
 34 C      6.2013     6.0000    -0.2013     4.0153     3.6874     0.3279
 35 H      0.9097     1.0000     0.0903     0.9834     0.9308     0.0527
 36 H      0.9220     1.0000     0.0780     0.9857     0.9334     0.0523
 37 H      0.9181     1.0000     0.0819     0.9829     0.9292     0.0537
 38 H      0.9043     1.0000     0.0957     0.9831     0.9304     0.0527
 39 H      0.9591     1.0000     0.0409     1.0137     0.9579     0.0559
 40 H      0.9193     1.0000     0.0807     0.9868     0.9316     0.0551
 41 H      0.9218     1.0000     0.0782     0.9838     0.9335     0.0503
 42 H      0.9050     1.0000     0.0950     0.9857     0.9354     0.0503
 43 H      0.9183     1.0000     0.0817     0.9799     0.9244     0.0555
 44 H      0.8951     1.0000     0.1049     0.9838     0.9324     0.0514
 45 C      6.2016     6.0000    -0.2016     4.0264     3.7002     0.3262
 46 C      6.1699     6.0000    -0.1699     3.9788     3.6523     0.3265
 47 C      6.1857     6.0000    -0.1857     3.9991     3.6715     0.3276
 48 C      6.1770     6.0000    -0.1770     4.0498     3.7302     0.3196
 49 C      6.0978     6.0000    -0.0978     4.0005     3.6856     0.3149
 50 H      0.9193     1.0000     0.0807     0.9839     0.9291     0.0547
 51 H      0.9089     1.0000     0.0911     0.9841     0.9322     0.0520
 52 H      0.9193     1.0000     0.0807     0.9822     0.9257     0.0565
 53 H      0.9081     1.0000     0.0919     0.9863     0.9355     0.0508
 54 H      0.8938     1.0000     0.1062     0.9775     0.9282     0.0492
 55 H      0.9400     1.0000     0.0600     0.9819     0.9248     0.0571
 56 H      0.9063     1.0000     0.0937     0.9862     0.9333     0.0529
 57 H      0.9088     1.0000     0.0912     0.9767     0.9259     0.0508
 58 H      0.9119     1.0000     0.0881     0.9852     0.9327     0.0525
 59 H      0.9494     1.0000     0.0506     1.0092     0.9588     0.0504
 60 C      6.1489     6.0000    -0.1489     4.0009     3.6827     0.3182
 61 C      6.2008     6.0000    -0.2008     4.0059     3.6824     0.3236
 62 C      6.1584     6.0000    -0.1584     3.9924     3.6742     0.3182
 63 C      6.1228     6.0000    -0.1228     3.9538     3.6409     0.3129
 64 C      6.1906     6.0000    -0.1906     4.0229     3.6992     0.3237
 65 H      0.9040     1.0000     0.0960     0.9919     0.9423     0.0496
 66 H      0.9111     1.0000     0.0889     0.9851     0.9335     0.0515
 67 H      0.9194     1.0000     0.0806     0.9845     0.9314     0.0530
 68 H      0.9083     1.0000     0.0917     0.9834     0.9314     0.0520
 69 H      0.9286     1.0000     0.0714     0.9878     0.9357     0.0521
 70 H      0.9052     1.0000     0.0948     0.9822     0.9300     0.0522
 71 H      0.9166     1.0000     0.0834     0.9759     0.9256     0.0503
 72 H      0.9629     1.0000     0.0371     0.9953     0.9360     0.0593
 73 H      0.9242     1.0000     0.0758     0.9866     0.9309     0.0557
 74 H      0.8939     1.0000     0.1061     0.9805     0.9310     0.0495
 75 C      6.1071     6.0000    -0.1071     3.9799     3.6575     0.3224
 76 C      6.2489     6.0000    -0.2489     4.0084     3.6801     0.3283
 77 C      6.1288     6.0000    -0.1288     3.9704     3.6507     0.3197
 78 C      6.1918     6.0000    -0.1918     4.0079     3.6776     0.3303
 79 C      6.1927     6.0000    -0.1927     4.0330     3.7028     0.3301
 80 H      0.8874     1.0000     0.1126     0.9750     0.9221     0.0529
 81 H      0.9237     1.0000     0.0763     0.9992     0.9482     0.0511
 82 H      0.9105     1.0000     0.0895     0.9769     0.9239     0.0530
 83 H      0.9264     1.0000     0.0736     0.9866     0.9318     0.0548
 84 H      0.9236     1.0000     0.0764     0.9941     0.9427     0.0514
 85 H      0.9195     1.0000     0.0805     0.9860     0.9324     0.0536
 86 H      0.9205     1.0000     0.0795     0.9838     0.9307     0.0530
 87 H      0.8981     1.0000     0.1019     0.9820     0.9295     0.0525
 88 H      0.9038     1.0000     0.0962     0.9801     0.9273     0.0528
 89 H      0.9121     1.0000     0.0879     0.9935     0.9432     0.0503

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9025 B(  0-C ,  4-C ) :   0.8953 B(  0-C ,  5-H ) :   0.9375 
B(  0-C ,  6-H ) :   0.9526 B(  1-C ,  2-C ) :   0.9192 B(  1-C ,  7-H ) :   0.9447 
B(  1-C ,  8-H ) :   0.9506 B(  2-C ,  3-C ) :   0.9190 B(  2-C ,  9-H ) :   0.9524 
B(  2-C , 10-H ) :   0.9535 B(  3-C ,  4-C ) :   0.9022 B(  3-C , 11-H ) :   0.9398 
B(  3-C , 12-H ) :   0.9551 B(  4-C , 13-H ) :   0.9485 B(  4-C , 14-H ) :   0.9539 
B( 15-C , 16-C ) :   0.9196 B( 15-C , 19-C ) :   0.9331 B( 15-C , 20-H ) :   0.9456 
B( 15-C , 21-H ) :   0.9709 B( 16-C , 17-C ) :   0.9256 B( 16-C , 22-H ) :   0.9584 
B( 16-C , 23-H ) :   0.9549 B( 17-C , 18-C ) :   0.8815 B( 17-C , 24-H ) :   0.9555 
B( 17-C , 25-H ) :   0.9499 B( 18-C , 19-C ) :   0.8867 B( 18-C , 26-H ) :   0.9613 
B( 18-C , 27-H ) :   0.9663 B( 19-C , 28-H ) :   0.9549 B( 19-C , 29-H ) :   0.9499 
B( 30-C , 31-C ) :   0.9185 B( 30-C , 34-C ) :   0.9103 B( 30-C , 35-H ) :   0.9391 
B( 30-C , 36-H ) :   0.9567 B( 31-C , 32-C ) :   0.8898 B( 31-C , 37-H ) :   0.9602 
B( 31-C , 38-H ) :   0.9425 B( 32-C , 33-C ) :   0.9024 B( 32-C , 39-H ) :   0.9559 
B( 32-C , 40-H ) :   0.9466 B( 33-C , 34-C ) :   0.8980 B( 33-C , 41-H ) :   0.9564 
B( 33-C , 42-H ) :   0.9462 B( 34-C , 43-H ) :   0.9626 B( 34-C , 44-H ) :   0.9444 
B( 45-C , 46-C ) :   0.9211 B( 45-C , 49-C ) :   0.8998 B( 45-C , 50-H ) :   0.9486 
B( 45-C , 51-H ) :   0.9530 B( 46-C , 47-C ) :   0.8856 B( 46-C , 52-H ) :   0.9428 
B( 46-C , 53-H ) :   0.9445 B( 47-C , 48-C ) :   0.9121 B( 47-C , 54-H ) :   0.9468 
B( 47-C , 55-H ) :   0.9581 B( 48-C , 49-C ) :   0.9297 B( 48-C , 56-H ) :   0.9396 
B( 48-C , 57-H ) :   0.9566 B( 49-C , 58-H ) :   0.9406 B( 49-C , 59-H ) :   0.9575 
B( 60-C , 61-C ) :   0.9103 B( 60-C , 64-C ) :   0.9035 B( 60-C , 65-H ) :   0.9491 
B( 60-C , 66-H ) :   0.9532 B( 61-C , 62-C ) :   0.9054 B( 61-C , 67-H ) :   0.9544 
B( 61-C , 68-H ) :   0.9484 B( 62-C , 63-C ) :   0.8955 B( 62-C , 69-H ) :   0.9619 
B( 62-C , 70-H ) :   0.9432 B( 63-C , 64-C ) :   0.9070 B( 63-C , 71-H ) :   0.9552 
B( 63-C , 72-H ) :   0.9429 B( 64-C , 73-H ) :   0.9556 B( 64-C , 74-H ) :   0.9481 
B( 75-C , 76-C ) :   0.9022 B( 75-C , 79-C ) :   0.9144 B( 75-C , 80-H ) :   0.9288 
B( 75-C , 81-H ) :   0.9622 B( 76-C , 77-C ) :   0.9024 B( 76-C , 82-H ) :   0.9461 
B( 76-C , 83-H ) :   0.9552 B( 77-C , 78-C ) :   0.8992 B( 77-C , 84-H ) :   0.9571 
B( 77-C , 85-H ) :   0.9498 B( 78-C , 79-C ) :   0.9122 B( 78-C , 86-H ) :   0.9557 
B( 78-C , 87-H ) :   0.9446 B( 79-C , 88-H ) :   0.9487 B( 79-C , 89-H ) :   0.9555 



                *******************************************
                * 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 :   -0.264793
   1 C :   -0.172120
   2 C :   -0.229821
   3 C :   -0.202628
   4 C :   -0.250021
   5 H :    0.119205
   6 H :    0.110641
   7 H :    0.108727
   8 H :    0.098141
   9 H :    0.113585
  10 H :    0.105790
  11 H :    0.117699
  12 H :    0.109309
  13 H :    0.112376
  14 H :    0.120125
  15 C :   -0.218235
  16 C :   -0.227019
  17 C :   -0.215193
  18 C :   -0.200517
  19 C :   -0.211369
  20 H :    0.132301
  21 H :    0.113810
  22 H :    0.068794
  23 H :    0.117064
  24 H :    0.092397
  25 H :    0.107106
  26 H :    0.138030
  27 H :    0.056804
  28 H :    0.110348
  29 H :    0.129187
  30 C :   -0.199674
  31 C :   -0.227917
  32 C :   -0.204914
  33 C :   -0.206514
  34 C :   -0.247023
  35 H :    0.112856
  36 H :    0.103990
  37 H :    0.108128
  38 H :    0.117405
  39 H :    0.080523
  40 H :    0.104430
  41 H :    0.103297
  42 H :    0.119267
  43 H :    0.108900
  44 H :    0.126875
  45 C :   -0.241429
  46 C :   -0.212735
  47 C :   -0.236429
  48 C :   -0.220651
  49 C :   -0.167178
  50 H :    0.105881
  51 H :    0.115496
  52 H :    0.103968
  53 H :    0.115287
  54 H :    0.126141
  55 H :    0.091720
  56 H :    0.115583
  57 H :    0.113849
  58 H :    0.110022
  59 H :    0.084284
  60 C :   -0.202479
  61 C :   -0.245614
  62 C :   -0.205289
  63 C :   -0.183615
  64 C :   -0.236059
  65 H :    0.118620
  66 H :    0.112809
  67 H :    0.107867
  68 H :    0.115141
  69 H :    0.099107
  70 H :    0.117267
  71 H :    0.107642
  72 H :    0.070058
  73 H :    0.100732
  74 H :    0.128008
  75 C :   -0.163253
  76 C :   -0.291618
  77 C :   -0.191021
  78 C :   -0.236831
  79 C :   -0.240976
  80 H :    0.129699
  81 H :    0.103718
  82 H :    0.115505
  83 H :    0.102449
  84 H :    0.108582
  85 H :    0.105696
  86 H :    0.105807
  87 H :    0.124397
  88 H :    0.118222
  89 H :    0.112271
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257598
   1 C :   -0.270432
   2 C :   -0.279702
   3 C :   -0.267560
   4 C :   -0.250609
   5 H :    0.135627
   6 H :    0.128503
   7 H :    0.134192
   8 H :    0.137908
   9 H :    0.132575
  10 H :    0.139619
  11 H :    0.136927
  12 H :    0.130898
  13 H :    0.132297
  14 H :    0.119367
  15 C :   -0.257461
  16 C :   -0.270858
  17 C :   -0.289705
  18 C :   -0.270217
  19 C :   -0.259041
  20 H :    0.135743
  21 H :    0.127148
  22 H :    0.135238
  23 H :    0.134030
  24 H :    0.141169
  25 H :    0.136480
  26 H :    0.117065
  27 H :    0.145721
  28 H :    0.139754
  29 H :    0.132886
  30 C :   -0.277679
  31 C :   -0.266294
  32 C :   -0.266358
  33 C :   -0.263875
  34 C :   -0.262509
  35 H :    0.134070
  36 H :    0.136586
  37 H :    0.137144
  38 H :    0.134657
  39 H :    0.138111
  40 H :    0.137112
  41 H :    0.122634
  42 H :    0.133090
  43 H :    0.140072
  44 H :    0.128921
  45 C :   -0.263599
  46 C :   -0.264296
  47 C :   -0.263018
  48 C :   -0.266575
  49 C :   -0.263477
  50 H :    0.132535
  51 H :    0.130262
  52 H :    0.143583
  53 H :    0.123378
  54 H :    0.122249
  55 H :    0.131412
  56 H :    0.140066
  57 H :    0.128977
  58 H :    0.141710
  59 H :    0.123501
  60 C :   -0.242707
  61 C :   -0.268096
  62 C :   -0.266082
  63 C :   -0.301150
  64 C :   -0.259345
  65 H :    0.127090
  66 H :    0.134788
  67 H :    0.132697
  68 H :    0.130734
  69 H :    0.133937
  70 H :    0.135477
  71 H :    0.133595
  72 H :    0.142923
  73 H :    0.142743
  74 H :    0.124353
  75 C :   -0.260166
  76 C :   -0.292571
  77 C :   -0.275283
  78 C :   -0.255665
  79 C :   -0.239265
  80 H :    0.142222
  81 H :    0.135412
  82 H :    0.132691
  83 H :    0.136284
  84 H :    0.129247
  85 H :    0.138711
  86 H :    0.126861
  87 H :    0.128734
  88 H :    0.131685
  89 H :    0.117793

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.805985  s :     2.805985
      pz      :     1.031661  p :     3.033957
      px      :     0.988707
      py      :     1.013590
      dz2     :     0.070348  d :     0.376433
      dxz     :     0.087870
      dyz     :     0.054591
      dx2y2   :     0.101498
      dxy     :     0.062125
      f0      :     0.004050  f :     0.041223
      f+1     :     0.007041
      f-1     :     0.004992
      f+2     :     0.006552
      f-2     :     0.005485
      f+3     :     0.005311
      f-3     :     0.007792
  1 C s       :     2.788263  s :     2.788263
      pz      :     1.008260  p :     3.021438
      px      :     1.007179
      py      :     1.005999
      dz2     :     0.064646  d :     0.414313
      dxz     :     0.094434
      dyz     :     0.088270
      dx2y2   :     0.065436
      dxy     :     0.101527
      f0      :     0.005205  f :     0.046418
      f+1     :     0.006191
      f-1     :     0.007647
      f+2     :     0.005533
      f-2     :     0.007410
      f+3     :     0.007240
      f-3     :     0.007194
  2 C s       :     2.777134  s :     2.777134
      pz      :     1.008413  p :     3.023611
      px      :     1.006661
      py      :     1.008537
      dz2     :     0.101623  d :     0.431517
      dxz     :     0.088447
      dyz     :     0.049573
      dx2y2   :     0.110247
      dxy     :     0.081627
      f0      :     0.004539  f :     0.047440
      f+1     :     0.007646
      f-1     :     0.006045
      f+2     :     0.005634
      f-2     :     0.008665
      f+3     :     0.007496
      f-3     :     0.007415
  3 C s       :     2.787540  s :     2.787540
      pz      :     1.019540  p :     3.029723
      px      :     1.008849
      py      :     1.001335
      dz2     :     0.057782  d :     0.405111
      dxz     :     0.092554
      dyz     :     0.090819
      dx2y2   :     0.095211
      dxy     :     0.068745
      f0      :     0.006811  f :     0.045185
      f+1     :     0.006106
      f-1     :     0.005097
      f+2     :     0.006410
      f-2     :     0.006680
      f+3     :     0.007672
      f-3     :     0.006408
  4 C s       :     2.802225  s :     2.802225
      pz      :     1.024171  p :     3.029332
      px      :     0.987476
      py      :     1.017685
      dz2     :     0.087378  d :     0.379096
      dxz     :     0.060007
      dyz     :     0.052915
      dx2y2   :     0.079357
      dxy     :     0.099438
      f0      :     0.004829  f :     0.039956
      f+1     :     0.003974
      f-1     :     0.005089
      f+2     :     0.006932
      f-2     :     0.006062
      f+3     :     0.007556
      f-3     :     0.005514
  5 H s       :     0.803485  s :     0.803485
      pz      :     0.014620  p :     0.060888
      px      :     0.012292
      py      :     0.033976
  6 H s       :     0.803163  s :     0.803163
      pz      :     0.031089  p :     0.068334
      px      :     0.021771
      py      :     0.015474
  7 H s       :     0.801897  s :     0.801897
      pz      :     0.018788  p :     0.063911
      px      :     0.023073
      py      :     0.022049
  8 H s       :     0.801359  s :     0.801359
      pz      :     0.027210  p :     0.060734
      px      :     0.015851
      py      :     0.017673
  9 H s       :     0.802489  s :     0.802489
      pz      :     0.014639  p :     0.064936
      px      :     0.014564
      py      :     0.035734
 10 H s       :     0.797395  s :     0.797395
      pz      :     0.032188  p :     0.062986
      px      :     0.014166
      py      :     0.016632
 11 H s       :     0.805370  s :     0.805370
      pz      :     0.019135  p :     0.057703
      px      :     0.013327
      py      :     0.025241
 12 H s       :     0.800324  s :     0.800324
      pz      :     0.022283  p :     0.068778
      px      :     0.029268
      py      :     0.017227
 13 H s       :     0.805762  s :     0.805762
      pz      :     0.034152  p :     0.061941
      px      :     0.014027
      py      :     0.013761
 14 H s       :     0.807708  s :     0.807708
      pz      :     0.018585  p :     0.072925
      px      :     0.023610
      py      :     0.030729
 15 C s       :     2.758659  s :     2.758659
      pz      :     1.024295  p :     3.029588
      px      :     0.991207
      py      :     1.014086
      dz2     :     0.095349  d :     0.422042
      dxz     :     0.085095
      dyz     :     0.046377
      dx2y2   :     0.096011
      dxy     :     0.099209
      f0      :     0.005538  f :     0.047172
      f+1     :     0.005901
      f-1     :     0.006499
      f+2     :     0.008284
      f-2     :     0.005396
      f+3     :     0.007401
      f-3     :     0.008154
 16 C s       :     2.765312  s :     2.765312
      pz      :     1.010963  p :     3.021450
      px      :     0.992187
      py      :     1.018300
      dz2     :     0.104510  d :     0.433977
      dxz     :     0.099982
      dyz     :     0.054550
      dx2y2   :     0.090475
      dxy     :     0.084460
      f0      :     0.006510  f :     0.050118
      f+1     :     0.008339
      f-1     :     0.006991
      f+2     :     0.007814
      f-2     :     0.005649
      f+3     :     0.007304
      f-3     :     0.007511
 17 C s       :     2.756866  s :     2.756866
      pz      :     1.015010  p :     3.023406
      px      :     0.995645
      py      :     1.012751
      dz2     :     0.087872  d :     0.457605
      dxz     :     0.110442
      dyz     :     0.084932
      dx2y2   :     0.061782
      dxy     :     0.112577
      f0      :     0.007850  f :     0.051829
      f+1     :     0.009349
      f-1     :     0.006045
      f+2     :     0.006812
      f-2     :     0.007900
      f+3     :     0.008037
      f-3     :     0.005836
 18 C s       :     2.767029  s :     2.767029
      pz      :     0.996295  p :     3.027203
      px      :     0.995709
      py      :     1.035199
      dz2     :     0.087893  d :     0.428264
      dxz     :     0.088277
      dyz     :     0.079403
      dx2y2   :     0.095839
      dxy     :     0.076853
      f0      :     0.004999  f :     0.047721
      f+1     :     0.007941
      f-1     :     0.006093
      f+2     :     0.006133
      f-2     :     0.009128
      f+3     :     0.006122
      f-3     :     0.007304
 19 C s       :     2.775248  s :     2.775248
      pz      :     1.019686  p :     3.023645
      px      :     0.995086
      py      :     1.008873
      dz2     :     0.070485  d :     0.414228
      dxz     :     0.091740
      dyz     :     0.078860
      dx2y2   :     0.099871
      dxy     :     0.073271
      f0      :     0.008171  f :     0.045919
      f+1     :     0.006037
      f-1     :     0.004432
      f+2     :     0.007542
      f-2     :     0.006259
      f+3     :     0.006540
      f-3     :     0.006939
 20 H s       :     0.795522  s :     0.795522
      pz      :     0.016349  p :     0.068735
      px      :     0.017833
      py      :     0.034553
 21 H s       :     0.798378  s :     0.798378
      pz      :     0.036114  p :     0.074474
      px      :     0.018998
      py      :     0.019363
 22 H s       :     0.804432  s :     0.804432
      pz      :     0.028984  p :     0.060330
      px      :     0.016266
      py      :     0.015080
 23 H s       :     0.800724  s :     0.800724
      pz      :     0.014270  p :     0.065246
      px      :     0.016555
      py      :     0.034421
 24 H s       :     0.792897  s :     0.792897
      pz      :     0.016463  p :     0.065934
      px      :     0.022592
      py      :     0.026878
 25 H s       :     0.798487  s :     0.798487
      pz      :     0.026379  p :     0.065033
      px      :     0.019843
      py      :     0.018811
 26 H s       :     0.805188  s :     0.805188
      pz      :     0.023884  p :     0.077747
      px      :     0.016162
      py      :     0.037702
 27 H s       :     0.791816  s :     0.791816
      pz      :     0.028771  p :     0.062463
      px      :     0.014104
      py      :     0.019587
 28 H s       :     0.792954  s :     0.792954
      pz      :     0.018294  p :     0.067292
      px      :     0.016424
      py      :     0.032574
 29 H s       :     0.802996  s :     0.802996
      pz      :     0.020161  p :     0.064118
      px      :     0.029781
      py      :     0.014177
 30 C s       :     2.778577  s :     2.778577
      pz      :     1.016649  p :     3.024801
      px      :     1.007082
      py      :     1.001070
      dz2     :     0.072513  d :     0.425827
      dxz     :     0.069635
      dyz     :     0.092301
      dx2y2   :     0.108288
      dxy     :     0.083090
      f0      :     0.004734  f :     0.048473
      f+1     :     0.005156
      f-1     :     0.006817
      f+2     :     0.009263
      f-2     :     0.004650
      f+3     :     0.010669
      f-3     :     0.007184
 31 C s       :     2.788099  s :     2.788099
      pz      :     1.020355  p :     3.018728
      px      :     1.003006
      py      :     0.995367
      dz2     :     0.067650  d :     0.413431
      dxz     :     0.081929
      dyz     :     0.076350
      dx2y2   :     0.087615
      dxy     :     0.099888
      f0      :     0.004359  f :     0.046036
      f+1     :     0.009000
      f-1     :     0.004103
      f+2     :     0.005133
      f-2     :     0.006923
      f+3     :     0.009766
      f-3     :     0.006752
 32 C s       :     2.791416  s :     2.791416
      pz      :     1.018154  p :     3.020109
      px      :     0.998732
      py      :     1.003222
      dz2     :     0.094492  d :     0.409020
      dxz     :     0.047946
      dyz     :     0.071049
      dx2y2   :     0.102209
      dxy     :     0.093324
      f0      :     0.006396  f :     0.045814
      f+1     :     0.002197
      f-1     :     0.005396
      f+2     :     0.007189
      f-2     :     0.008443
      f+3     :     0.007368
      f-3     :     0.008824
 33 C s       :     2.772489  s :     2.772489
      pz      :     1.026773  p :     3.038371
      px      :     0.997012
      py      :     1.014587
      dz2     :     0.045502  d :     0.406607
      dxz     :     0.089985
      dyz     :     0.091035
      dx2y2   :     0.100401
      dxy     :     0.079683
      f0      :     0.003822  f :     0.046408
      f+1     :     0.006546
      f-1     :     0.007228
      f+2     :     0.006369
      f-2     :     0.004333
      f+3     :     0.007868
      f-3     :     0.010243
 34 C s       :     2.787296  s :     2.787296
      pz      :     1.034702  p :     3.018226
      px      :     0.985850
      py      :     0.997674
      dz2     :     0.041543  d :     0.412823
      dxz     :     0.080596
      dyz     :     0.090870
      dx2y2   :     0.094103
      dxy     :     0.105711
      f0      :     0.003663  f :     0.044164
      f+1     :     0.004966
      f-1     :     0.004465
      f+2     :     0.006616
      f-2     :     0.007201
      f+3     :     0.008785
      f-3     :     0.008469
 35 H s       :     0.804981  s :     0.804981
      pz      :     0.031243  p :     0.060949
      px      :     0.012974
      py      :     0.016733
 36 H s       :     0.798876  s :     0.798876
      pz      :     0.020880  p :     0.064538
      px      :     0.029004
      py      :     0.014655
 37 H s       :     0.799549  s :     0.799549
      pz      :     0.030261  p :     0.063307
      px      :     0.017590
      py      :     0.015456
 38 H s       :     0.804549  s :     0.804549
      pz      :     0.017824  p :     0.060793
      px      :     0.015830
      py      :     0.027139
 39 H s       :     0.796049  s :     0.796049
      pz      :     0.038091  p :     0.065841
      px      :     0.013620
      py      :     0.014130
 40 H s       :     0.804868  s :     0.804868
      pz      :     0.015574  p :     0.058020
      px      :     0.029507
      py      :     0.012940
 41 H s       :     0.804681  s :     0.804681
      pz      :     0.028949  p :     0.072685
      px      :     0.016776
      py      :     0.026960
 42 H s       :     0.798705  s :     0.798705
      pz      :     0.025277  p :     0.068205
      px      :     0.026359
      py      :     0.016569
 43 H s       :     0.798463  s :     0.798463
      pz      :     0.023684  p :     0.061465
      px      :     0.021537
      py      :     0.016244
 44 H s       :     0.804966  s :     0.804966
      pz      :     0.030004  p :     0.066113
      px      :     0.016366
      py      :     0.019743
 45 C s       :     2.787922  s :     2.787922
      pz      :     0.992244  p :     3.014388
      px      :     1.027152
      py      :     0.994992
      dz2     :     0.115928  d :     0.416307
      dxz     :     0.062365
      dyz     :     0.098105
      dx2y2   :     0.030489
      dxy     :     0.109420
      f0      :     0.007196  f :     0.044982
      f+1     :     0.008116
      f-1     :     0.008040
      f+2     :     0.008206
      f-2     :     0.006262
      f+3     :     0.001889
      f-3     :     0.005274
 46 C s       :     2.788198  s :     2.788198
      pz      :     1.003353  p :     3.023413
      px      :     1.014932
      py      :     1.005128
      dz2     :     0.081830  d :     0.407480
      dxz     :     0.074481
      dyz     :     0.100036
      dx2y2   :     0.088892
      dxy     :     0.062241
      f0      :     0.008472  f :     0.045205
      f+1     :     0.004950
      f-1     :     0.008271
      f+2     :     0.005116
      f-2     :     0.006415
      f+3     :     0.006989
      f-3     :     0.004991
 47 C s       :     2.779856  s :     2.779856
      pz      :     0.990702  p :     3.030740
      px      :     1.035940
      py      :     1.004099
      dz2     :     0.082623  d :     0.407613
      dxz     :     0.085933
      dyz     :     0.100893
      dx2y2   :     0.062792
      dxy     :     0.075372
      f0      :     0.007692  f :     0.044809
      f+1     :     0.005147
      f-1     :     0.009082
      f+2     :     0.007048
      f-2     :     0.005901
      f+3     :     0.004852
      f-3     :     0.005087
 48 C s       :     2.769278  s :     2.769278
      pz      :     0.992614  p :     3.022911
      px      :     1.024851
      py      :     1.005446
      dz2     :     0.105312  d :     0.426829
      dxz     :     0.067455
      dyz     :     0.100806
      dx2y2   :     0.103502
      dxy     :     0.049754
      f0      :     0.007261  f :     0.047557
      f+1     :     0.008390
      f-1     :     0.009731
      f+2     :     0.005509
      f-2     :     0.005698
      f+3     :     0.006598
      f-3     :     0.004369
 49 C s       :     2.768661  s :     2.768661
      pz      :     1.002658  p :     3.024751
      px      :     1.015407
      py      :     1.006686
      dz2     :     0.067151  d :     0.421592
      dxz     :     0.081332
      dyz     :     0.105837
      dx2y2   :     0.095317
      dxy     :     0.071955
      f0      :     0.007299  f :     0.048472
      f+1     :     0.003851
      f-1     :     0.010651
      f+2     :     0.005556
      f-2     :     0.008301
      f+3     :     0.006582
      f-3     :     0.006233
 50 H s       :     0.805580  s :     0.805580
      pz      :     0.013131  p :     0.061884
      px      :     0.027684
      py      :     0.021070
 51 H s       :     0.805536  s :     0.805536
      pz      :     0.013902  p :     0.064202
      px      :     0.028355
      py      :     0.021944
 52 H s       :     0.801886  s :     0.801886
      pz      :     0.012495  p :     0.054530
      px      :     0.030724
      py      :     0.011311
 53 H s       :     0.807354  s :     0.807354
      pz      :     0.028877  p :     0.069268
      px      :     0.022316
      py      :     0.018075
 54 H s       :     0.806370  s :     0.806370
      pz      :     0.020722  p :     0.071381
      px      :     0.025806
      py      :     0.024853
 55 H s       :     0.803295  s :     0.803295
      pz      :     0.017870  p :     0.065293
      px      :     0.032584
      py      :     0.014839
 56 H s       :     0.798385  s :     0.798385
      pz      :     0.015891  p :     0.061549
      px      :     0.016132
      py      :     0.029526
 57 H s       :     0.801788  s :     0.801788
      pz      :     0.016037  p :     0.069236
      px      :     0.037346
      py      :     0.015853
 58 H s       :     0.795935  s :     0.795935
      pz      :     0.015507  p :     0.062355
      px      :     0.033616
      py      :     0.013232
 59 H s       :     0.802965  s :     0.802965
      pz      :     0.026896  p :     0.073534
      px      :     0.025785
      py      :     0.020852
 60 C s       :     2.785614  s :     2.785614
      pz      :     0.984444  p :     3.024908
      px      :     1.033642
      py      :     1.006822
      dz2     :     0.073314  d :     0.388858
      dxz     :     0.063008
      dyz     :     0.104426
      dx2y2   :     0.083928
      dxy     :     0.064182
      f0      :     0.007119  f :     0.043327
      f+1     :     0.005699
      f-1     :     0.005567
      f+2     :     0.004169
      f-2     :     0.008115
      f+3     :     0.006137
      f-3     :     0.006521
 61 C s       :     2.782499  s :     2.782499
      pz      :     0.999654  p :     3.023349
      px      :     1.019434
      py      :     1.004260
      dz2     :     0.092369  d :     0.416260
      dxz     :     0.081280
      dyz     :     0.066133
      dx2y2   :     0.074808
      dxy     :     0.101671
      f0      :     0.005608  f :     0.045989
      f+1     :     0.007558
      f-1     :     0.006376
      f+2     :     0.007695
      f-2     :     0.005566
      f+3     :     0.006415
      f-3     :     0.006772
 62 C s       :     2.773458  s :     2.773458
      pz      :     0.997517  p :     3.015153
      px      :     1.011474
      py      :     1.006161
      dz2     :     0.083197  d :     0.428316
      dxz     :     0.089107
      dyz     :     0.103321
      dx2y2   :     0.102153
      dxy     :     0.050538
      f0      :     0.009795  f :     0.049156
      f+1     :     0.005204
      f-1     :     0.006921
      f+2     :     0.007138
      f-2     :     0.008541
      f+3     :     0.006225
      f-3     :     0.005333
 63 C s       :     2.755520  s :     2.755520
      pz      :     0.989457  p :     3.021987
      px      :     1.012487
      py      :     1.020043
      dz2     :     0.106187  d :     0.468467
      dxz     :     0.069089
      dyz     :     0.089238
      dx2y2   :     0.098021
      dxy     :     0.105932
      f0      :     0.004527  f :     0.055176
      f+1     :     0.007488
      f-1     :     0.009692
      f+2     :     0.007990
      f-2     :     0.008718
      f+3     :     0.006205
      f-3     :     0.010556
 64 C s       :     2.777408  s :     2.777408
      pz      :     0.986781  p :     3.016940
      px      :     1.028993
      py      :     1.001166
      dz2     :     0.090556  d :     0.417525
      dxz     :     0.100605
      dyz     :     0.072860
      dx2y2   :     0.087797
      dxy     :     0.065707
      f0      :     0.007470  f :     0.047472
      f+1     :     0.006202
      f-1     :     0.009058
      f+2     :     0.006715
      f-2     :     0.005359
      f+3     :     0.008328
      f-3     :     0.004340
 65 H s       :     0.801237  s :     0.801237
      pz      :     0.017046  p :     0.071673
      px      :     0.037071
      py      :     0.017556
 66 H s       :     0.800259  s :     0.800259
      pz      :     0.024314  p :     0.064952
      px      :     0.019259
      py      :     0.021380
 67 H s       :     0.803188  s :     0.803188
      pz      :     0.029310  p :     0.064115
      px      :     0.020741
      py      :     0.014063
 68 H s       :     0.803662  s :     0.803662
      pz      :     0.015055  p :     0.065605
      px      :     0.021366
      py      :     0.029184
 69 H s       :     0.798309  s :     0.798309
      pz      :     0.019625  p :     0.067754
      px      :     0.032602
      py      :     0.015527
 70 H s       :     0.803062  s :     0.803062
      pz      :     0.019054  p :     0.061461
      px      :     0.013226
      py      :     0.029182
 71 H s       :     0.797944  s :     0.797944
      pz      :     0.016065  p :     0.068461
      px      :     0.032148
      py      :     0.020247
 72 H s       :     0.801089  s :     0.801089
      pz      :     0.028689  p :     0.055988
      px      :     0.013702
      py      :     0.013597
 73 H s       :     0.799450  s :     0.799450
      pz      :     0.013434  p :     0.057807
      px      :     0.015572
      py      :     0.028802
 74 H s       :     0.805721  s :     0.805721
      pz      :     0.024998  p :     0.069926
      px      :     0.028329
      py      :     0.016599
 75 C s       :     2.790799  s :     2.790799
      pz      :     1.010785  p :     3.034831
      px      :     1.023470
      py      :     1.000576
      dz2     :     0.086211  d :     0.390136
      dxz     :     0.056408
      dyz     :     0.103599
      dx2y2   :     0.058892
      dxy     :     0.085026
      f0      :     0.007772  f :     0.044399
      f+1     :     0.007547
      f-1     :     0.006115
      f+2     :     0.005514
      f-2     :     0.005735
      f+3     :     0.004486
      f-3     :     0.007230
 76 C s       :     2.779791  s :     2.779791
      pz      :     1.013765  p :     3.032289
      px      :     1.010275
      py      :     1.008250
      dz2     :     0.097828  d :     0.432257
      dxz     :     0.115976
      dyz     :     0.066561
      dx2y2   :     0.104866
      dxy     :     0.047026
      f0      :     0.008658  f :     0.048233
      f+1     :     0.007931
      f-1     :     0.006679
      f+2     :     0.005864
      f-2     :     0.008736
      f+3     :     0.004108
      f-3     :     0.006255
 77 C s       :     2.776852  s :     2.776852
      pz      :     1.011381  p :     3.029455
      px      :     1.014203
      py      :     1.003870
      dz2     :     0.111995  d :     0.422694
      dxz     :     0.062850
      dyz     :     0.054735
      dx2y2   :     0.080956
      dxy     :     0.112157
      f0      :     0.005034  f :     0.046282
      f+1     :     0.006905
      f-1     :     0.005931
      f+2     :     0.007526
      f-2     :     0.006791
      f+3     :     0.008013
      f-3     :     0.006082
 78 C s       :     2.800704  s :     2.800704
      pz      :     0.994415  p :     3.029533
      px      :     1.019674
      py      :     1.015444
      dz2     :     0.081967  d :     0.384389
      dxz     :     0.055808
      dyz     :     0.098688
      dx2y2   :     0.097143
      dxy     :     0.050783
      f0      :     0.005612  f :     0.041039
      f+1     :     0.007381
      f-1     :     0.005832
      f+2     :     0.005027
      f-2     :     0.006961
      f+3     :     0.005890
      f-3     :     0.004335
 79 C s       :     2.806548  s :     2.806548
      pz      :     1.007594  p :     3.025426
      px      :     1.012955
      py      :     1.004877
      dz2     :     0.076391  d :     0.368376
      dxz     :     0.093829
      dyz     :     0.050460
      dx2y2   :     0.080711
      dxy     :     0.066985
      f0      :     0.005727  f :     0.038915
      f+1     :     0.005171
      f-1     :     0.007196
      f+2     :     0.005766
      f-2     :     0.004797
      f+3     :     0.006434
      f-3     :     0.003823
 80 H s       :     0.800941  s :     0.800941
      pz      :     0.024487  p :     0.056836
      px      :     0.011651
      py      :     0.020698
 81 H s       :     0.790025  s :     0.790025
      pz      :     0.017035  p :     0.074563
      px      :     0.032219
      py      :     0.025310
 82 H s       :     0.803892  s :     0.803892
      pz      :     0.018813  p :     0.063417
      px      :     0.029875
      py      :     0.014728
 83 H s       :     0.801167  s :     0.801167
      pz      :     0.013914  p :     0.062549
      px      :     0.013574
      py      :     0.035062
 84 H s       :     0.800539  s :     0.800539
      pz      :     0.036787  p :     0.070213
      px      :     0.016816
      py      :     0.016611
 85 H s       :     0.798910  s :     0.798910
      pz      :     0.013818  p :     0.062379
      px      :     0.020217
      py      :     0.028344
 86 H s       :     0.806686  s :     0.806686
      pz      :     0.022271  p :     0.066453
      px      :     0.016529
      py      :     0.027653
 87 H s       :     0.807299  s :     0.807299
      pz      :     0.013576  p :     0.063967
      px      :     0.036917
      py      :     0.013474
 88 H s       :     0.805977  s :     0.805977
      pz      :     0.013533  p :     0.062337
      px      :     0.015648
      py      :     0.033157
 89 H s       :     0.808851  s :     0.808851
      pz      :     0.027410  p :     0.073356
      px      :     0.029718
      py      :     0.016228


                      *****************************
                      * 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      6.2648     6.0000    -0.2648     3.9745     3.6441     0.3303
  1 C      6.1721     6.0000    -0.1721     3.9771     3.6589     0.3182
  2 C      6.2298     6.0000    -0.2298     4.0020     3.6886     0.3134
  3 C      6.2026     6.0000    -0.2026     3.9900     3.6727     0.3173
  4 C      6.2500     6.0000    -0.2500     3.9742     3.6475     0.3266
  5 H      0.8808     1.0000     0.1192     0.9780     0.9237     0.0543
  6 H      0.8894     1.0000     0.1106     0.9789     0.9281     0.0508
  7 H      0.8913     1.0000     0.1087     0.9788     0.9278     0.0510
  8 H      0.9019     1.0000     0.0981     0.9888     0.9355     0.0533
  9 H      0.8864     1.0000     0.1136     0.9793     0.9285     0.0508
 10 H      0.8942     1.0000     0.1058     0.9740     0.9214     0.0526
 11 H      0.8823     1.0000     0.1177     0.9749     0.9221     0.0528
 12 H      0.8907     1.0000     0.1093     0.9796     0.9295     0.0501
 13 H      0.8876     1.0000     0.1124     0.9763     0.9230     0.0533
 14 H      0.8799     1.0000     0.1201     0.9769     0.9280     0.0488
 15 C      6.2182     6.0000    -0.2182     4.0387     3.7266     0.3120
 16 C      6.2270     6.0000    -0.2270     4.0460     3.7286     0.3174
 17 C      6.2152     6.0000    -0.2152     3.9948     3.6781     0.3167
 18 C      6.2005     6.0000    -0.2005     3.9418     3.6183     0.3235
 19 C      6.2114     6.0000    -0.2114     4.0280     3.7056     0.3224
 20 H      0.8677     1.0000     0.1323     0.9664     0.9166     0.0498
 21 H      0.8862     1.0000     0.1138     0.9736     0.9253     0.0484
 22 H      0.9312     1.0000     0.0688     0.9968     0.9401     0.0568
 23 H      0.8829     1.0000     0.1171     0.9770     0.9252     0.0518
 24 H      0.9076     1.0000     0.0924     0.9721     0.9181     0.0540
 25 H      0.8929     1.0000     0.1071     0.9723     0.9204     0.0519
 26 H      0.8620     1.0000     0.1380     0.9729     0.9269     0.0460
 27 H      0.9432     1.0000     0.0568     0.9923     0.9323     0.0600
 28 H      0.8897     1.0000     0.1103     0.9694     0.9171     0.0523
 29 H      0.8708     1.0000     0.1292     0.9731     0.9223     0.0508
 30 C      6.1997     6.0000    -0.1997     3.9891     3.6764     0.3127
 31 C      6.2279     6.0000    -0.2279     3.9897     3.6690     0.3207
 32 C      6.2049     6.0000    -0.2049     3.9479     3.6239     0.3240
 33 C      6.2065     6.0000    -0.2065     3.9799     3.6657     0.3142
 34 C      6.2470     6.0000    -0.2470     3.9923     3.6686     0.3237
 35 H      0.8871     1.0000     0.1129     0.9763     0.9246     0.0517
 36 H      0.8960     1.0000     0.1040     0.9775     0.9263     0.0512
 37 H      0.8919     1.0000     0.1081     0.9769     0.9243     0.0526
 38 H      0.8826     1.0000     0.1174     0.9765     0.9247     0.0517
 39 H      0.9195     1.0000     0.0805     1.0021     0.9480     0.0542
 40 H      0.8956     1.0000     0.1044     0.9803     0.9263     0.0540
 41 H      0.8967     1.0000     0.1033     0.9803     0.9312     0.0491
 42 H      0.8807     1.0000     0.1193     0.9779     0.9288     0.0491
 43 H      0.8911     1.0000     0.1089     0.9720     0.9176     0.0543
 44 H      0.8731     1.0000     0.1269     0.9751     0.9247     0.0504
 45 C      6.2414     6.0000    -0.2414     3.9971     3.6751     0.3219
 46 C      6.2127     6.0000    -0.2127     3.9665     3.6449     0.3216
 47 C      6.2364     6.0000    -0.2364     3.9847     3.6613     0.3234
 48 C      6.2207     6.0000    -0.2207     4.0261     3.7109     0.3151
 49 C      6.1672     6.0000    -0.1672     3.9922     3.6813     0.3109
 50 H      0.8941     1.0000     0.1059     0.9791     0.9256     0.0536
 51 H      0.8845     1.0000     0.1155     0.9747     0.9238     0.0509
 52 H      0.8960     1.0000     0.1040     0.9737     0.9182     0.0556
 53 H      0.8847     1.0000     0.1153     0.9815     0.9318     0.0497
 54 H      0.8739     1.0000     0.1261     0.9705     0.9223     0.0482
 55 H      0.9083     1.0000     0.0917     0.9772     0.9217     0.0555
 56 H      0.8844     1.0000     0.1156     0.9773     0.9254     0.0519
 57 H      0.8862     1.0000     0.1138     0.9754     0.9257     0.0497
 58 H      0.8900     1.0000     0.1100     0.9780     0.9264     0.0516
 59 H      0.9157     1.0000     0.0843     1.0023     0.9532     0.0491
 60 C      6.2025     6.0000    -0.2025     3.9914     3.6770     0.3144
 61 C      6.2456     6.0000    -0.2456     3.9844     3.6650     0.3194
 62 C      6.2053     6.0000    -0.2053     3.9634     3.6493     0.3140
 63 C      6.1836     6.0000    -0.1836     3.9455     3.6370     0.3084
 64 C      6.2361     6.0000    -0.2361     4.0042     3.6849     0.3193
 65 H      0.8814     1.0000     0.1186     0.9836     0.9350     0.0486
 66 H      0.8872     1.0000     0.1128     0.9772     0.9266     0.0506
 67 H      0.8921     1.0000     0.1079     0.9751     0.9232     0.0519
 68 H      0.8849     1.0000     0.1151     0.9758     0.9248     0.0510
 69 H      0.9009     1.0000     0.0991     0.9792     0.9282     0.0510
 70 H      0.8827     1.0000     0.1173     0.9760     0.9248     0.0511
 71 H      0.8924     1.0000     0.1076     0.9715     0.9224     0.0491
 72 H      0.9299     1.0000     0.0701     0.9886     0.9309     0.0577
 73 H      0.8993     1.0000     0.1007     0.9796     0.9251     0.0545
 74 H      0.8720     1.0000     0.1280     0.9774     0.9290     0.0484
 75 C      6.1633     6.0000    -0.1633     3.9781     3.6600     0.3181
 76 C      6.2916     6.0000    -0.2916     3.9969     3.6735     0.3234
 77 C      6.1910     6.0000    -0.1910     3.9598     3.6443     0.3155
 78 C      6.2368     6.0000    -0.2368     3.9926     3.6665     0.3262
 79 C      6.2410     6.0000    -0.2410     4.0186     3.6924     0.3263
 80 H      0.8703     1.0000     0.1297     0.9714     0.9193     0.0521
 81 H      0.8963     1.0000     0.1037     0.9875     0.9376     0.0499
 82 H      0.8845     1.0000     0.1155     0.9708     0.9191     0.0518
 83 H      0.8976     1.0000     0.1024     0.9781     0.9247     0.0534
 84 H      0.8914     1.0000     0.1086     0.9848     0.9348     0.0500
 85 H      0.8943     1.0000     0.1057     0.9780     0.9255     0.0525
 86 H      0.8942     1.0000     0.1058     0.9745     0.9226     0.0520
 87 H      0.8756     1.0000     0.1244     0.9736     0.9221     0.0515
 88 H      0.8818     1.0000     0.1182     0.9732     0.9214     0.0518
 89 H      0.8877     1.0000     0.1123     0.9831     0.9338     0.0493

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9114 B(  0-C ,  4-C ) :   0.8969 B(  0-C ,  5-H ) :   0.9243 
B(  0-C ,  6-H ) :   0.9414 B(  1-C ,  2-C ) :   0.9270 B(  1-C ,  7-H ) :   0.9320 
B(  1-C ,  8-H ) :   0.9383 B(  2-C ,  3-C ) :   0.9266 B(  2-C ,  9-H ) :   0.9378 
B(  2-C , 10-H ) :   0.9397 B(  3-C ,  4-C ) :   0.9140 B(  3-C , 11-H ) :   0.9264 
B(  3-C , 12-H ) :   0.9411 B(  4-C , 13-H ) :   0.9340 B(  4-C , 14-H ) :   0.9439 
B( 15-C , 16-C ) :   0.9262 B( 15-C , 19-C ) :   0.9521 B( 15-C , 20-H ) :   0.9311 
B( 15-C , 21-H ) :   0.9550 B( 16-C , 17-C ) :   0.9480 B( 16-C , 22-H ) :   0.9361 
B( 16-C , 23-H ) :   0.9369 B( 17-C , 18-C ) :   0.8966 B( 17-C , 24-H ) :   0.9353 
B( 17-C , 25-H ) :   0.9366 B( 18-C , 19-C ) :   0.8995 B( 18-C , 26-H ) :   0.9457 
B( 18-C , 27-H ) :   0.9430 B( 19-C , 28-H ) :   0.9348 B( 19-C , 29-H ) :   0.9329 
B( 30-C , 31-C ) :   0.9262 B( 30-C , 34-C ) :   0.9178 B( 30-C , 35-H ) :   0.9249 
B( 30-C , 36-H ) :   0.9451 B( 31-C , 32-C ) :   0.8961 B( 31-C , 37-H ) :   0.9473 
B( 31-C , 38-H ) :   0.9285 B( 32-C , 33-C ) :   0.9083 B( 32-C , 39-H ) :   0.9441 
B( 32-C , 40-H ) :   0.9316 B( 33-C , 34-C ) :   0.9071 B( 33-C , 41-H ) :   0.9473 
B( 33-C , 42-H ) :   0.9326 B( 34-C , 43-H ) :   0.9482 B( 34-C , 44-H ) :   0.9286 
B( 45-C , 46-C ) :   0.9300 B( 45-C , 49-C ) :   0.9072 B( 45-C , 50-H ) :   0.9338 
B( 45-C , 51-H ) :   0.9397 B( 46-C , 47-C ) :   0.8976 B( 46-C , 52-H ) :   0.9268 
B( 46-C , 53-H ) :   0.9338 B( 47-C , 48-C ) :   0.9202 B( 47-C , 54-H ) :   0.9326 
B( 47-C , 55-H ) :   0.9416 B( 48-C , 49-C ) :   0.9393 B( 48-C , 56-H ) :   0.9226 
B( 48-C , 57-H ) :   0.9464 B( 49-C , 58-H ) :   0.9253 B( 49-C , 59-H ) :   0.9504 
B( 60-C , 61-C ) :   0.9210 B( 60-C , 64-C ) :   0.9080 B( 60-C , 65-H ) :   0.9365 
B( 60-C , 66-H ) :   0.9432 B( 61-C , 62-C ) :   0.9086 B( 61-C , 67-H ) :   0.9421 
B( 61-C , 68-H ) :   0.9334 B( 62-C , 63-C ) :   0.9021 B( 62-C , 69-H ) :   0.9509 
B( 62-C , 70-H ) :   0.9294 B( 63-C , 64-C ) :   0.9221 B( 63-C , 71-H ) :   0.9447 
B( 63-C , 72-H ) :   0.9265 B( 64-C , 73-H ) :   0.9399 B( 64-C , 74-H ) :   0.9351 
B( 75-C , 76-C ) :   0.9137 B( 75-C , 79-C ) :   0.9269 B( 75-C , 80-H ) :   0.9183 
B( 75-C , 81-H ) :   0.9481 B( 76-C , 77-C ) :   0.9093 B( 76-C , 82-H ) :   0.9342 
B( 76-C , 83-H ) :   0.9406 B( 77-C , 78-C ) :   0.9126 B( 77-C , 84-H ) :   0.9453 
B( 77-C , 85-H ) :   0.9337 B( 78-C , 79-C ) :   0.9152 B( 78-C , 86-H ) :   0.9436 
B( 78-C , 87-H ) :   0.9290 B( 79-C , 88-H ) :   0.9370 B( 79-C , 89-H ) :   0.9423 



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

Total time                : 1824.551 sec
Integral trafo            :   17.402 sec (  1.0%)
FC preparation            :   39.556 sec (  2.2%)
I/O of integrals          :    0.569 sec (  0.0%)
K(i,j) Operators          :   99.500 sec (  5.5%)
T(i,j) pair energies      :    8.090 sec (  0.4%)
V-calculation             :    0.133 sec (  0.0%)
V**(-1/2)                 :    0.856 sec (  0.0%)
Gamma(ia|P)               :   91.744 sec (  5.0%)
Gamma-Trafo               :    6.777 sec (  0.4%)
D(virtual)                :    2.747 sec (  0.2%)
D(internal)               :  242.828 sec ( 13.3%)
W(virtual)                :    5.490 sec (  0.3%)
W(internal)               :  602.312 sec ( 33.0%)
L(virtual)                :   92.453 sec (  5.1%)
L(internal)               :    3.497 sec (  0.2%)
G(D)                      :   23.219 sec (  1.3%)
G(Z)                      :   24.136 sec (  1.3%)
Z-Vector Solution         :   69.754 sec (  3.8%)
3-Index Derivative        :  124.416 sec (  6.8%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   25.387 sec (  1.4%)
Separable Gradient (COSX) :  189.911 sec ( 10.4%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.252534589 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02908966   0.00710319   0.01171522
  1:  -0.00186206  -0.00822667   0.00484244
  2:   0.00287823   0.00634631   0.02621429
  3:   0.00028201  -0.00999619  -0.02551729
  4:  -0.03154198   0.02117699  -0.03015070
  5:  -0.00048176   0.02656986  -0.00845678
  6:   0.00246331  -0.01002565  -0.00880264
  7:  -0.00298664  -0.00797334   0.00785444
  8:  -0.00351890   0.01396903  -0.01762046
  9:  -0.00646201  -0.00170655   0.00035752
 10:   0.00964381   0.00665238  -0.00683854
 11:  -0.01663203  -0.02267727   0.01337023
 12:   0.00860314   0.00307665   0.01034192
 13:  -0.00642900  -0.00537409   0.01442081
 14:   0.01573524  -0.01727069   0.00994650
 15:   0.00940265  -0.00372340  -0.00595334
 16:   0.00745741   0.01476951   0.03658133
 17:  -0.04053834  -0.03964642  -0.01600189
 18:   0.01778433   0.09139950  -0.04608963
 19:  -0.00399816  -0.03586369  -0.02077927
 20:   0.00613813   0.00620829  -0.01216960
 21:   0.00963840  -0.00668661   0.03805139
 22:   0.01060915  -0.00511060  -0.01947346
 23:   0.00102204  -0.00170776  -0.01234658
 24:  -0.00533920   0.00459175   0.00002062
 25:  -0.00068143   0.00122342   0.00389999
 26:  -0.00392250  -0.04702516   0.01027086
 27:   0.00348000   0.00112676   0.01368741
 28:   0.00513691   0.01029329   0.02828229
 29:  -0.01211681   0.01032954   0.00262413
 30:  -0.00439027   0.00226385  -0.01860483
 31:   0.01116044  -0.01575992   0.01528558
 32:   0.01287736  -0.02539197  -0.00470880
 33:  -0.01850866  -0.03187928  -0.01356358
 34:  -0.01498646   0.02735976   0.01585702
 35:   0.00143370   0.01035974   0.01285570
 36:  -0.00179358  -0.00572159  -0.00910988
 37:   0.01116906  -0.00544101  -0.00654730
 38:  -0.00553194   0.01487662   0.01052884
 39:   0.00559300  -0.00066339  -0.01218717
 40:  -0.02357365   0.00165347   0.01741456
 41:   0.00377664   0.02758638   0.01479551
 42:  -0.00462272   0.01401819  -0.01250370
 43:   0.01481448  -0.00532216  -0.00299954
 44:   0.01119960  -0.00888034  -0.00754137
 45:   0.01775250   0.02041609   0.00389737
 46:  -0.04736722  -0.01323288   0.01310996
 47:   0.04525100   0.02114892  -0.01409882
 48:  -0.03054244  -0.03908918  -0.01359805
 49:  -0.04360562   0.00826054  -0.03584549
 50:  -0.00891527  -0.00917310  -0.01159313
 51:   0.00450350  -0.00226593  -0.00357747
 52:   0.03459234   0.00442814   0.00819367
 53:   0.00705111   0.00932229  -0.00603924
 54:  -0.01872054  -0.01886027   0.01146677
 55:  -0.00848134   0.00386015   0.00253566
 56:   0.00200865   0.01569275   0.00461933
 57:   0.01667286  -0.00026047  -0.00303349
 58:   0.01584768  -0.01332619   0.00890288
 59:   0.01277049   0.01224298   0.03379933
 60:   0.01989277  -0.00831712  -0.02376706
 61:   0.02294163  -0.02055420  -0.00411026
 62:   0.00284964  -0.02008377   0.01911772
 63:   0.00043408  -0.02500018  -0.06085289
 64:  -0.00104923   0.04648178   0.06015534
 65:  -0.02516764   0.01185882  -0.00102096
 66:  -0.00400955  -0.00257247  -0.00061584
 67:  -0.00350824   0.00056518  -0.00372353
 68:  -0.01437179   0.01220057   0.00202269
 69:   0.01379707  -0.00548445  -0.00175450
 70:  -0.00180689   0.01000027   0.01232989
 71:   0.01063204   0.01310895  -0.00816683
 72:   0.01197429   0.00797243   0.02420571
 73:  -0.01240829  -0.01944503  -0.01153013
 74:  -0.02003067  -0.00052676  -0.00281733
 75:   0.02228451   0.01141081  -0.00026173
 76:   0.00050572  -0.02426202   0.00963623
 77:   0.02088578  -0.00895330  -0.00602263
 78:  -0.01414789   0.00566813  -0.01707827
 79:   0.00715162  -0.01195869   0.03536050
 80:  -0.00014819   0.03021040   0.02311422
 81:  -0.03339518   0.00414896  -0.02204039
 82:   0.00758662   0.00605686  -0.00856858
 83:  -0.00397812   0.01037742   0.00080741
 84:  -0.00737634  -0.00458404   0.01967901
 85:   0.00513415   0.01663495   0.00202362
 86:  -0.00796997  -0.00205779   0.00215620
 87:  -0.01132799  -0.01211437  -0.01082938
 88:  -0.00150940  -0.01991628  -0.00451835
 89:   0.01580666  -0.00070919  -0.02285819

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.291432
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.252534588643
-------------------------   --------------------


                            ***************************************
                            *     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  = (46.377874, 35.533554 40.014573)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.20386      -0.02561       0.35120
Nuclear contribution   :     -0.29724      -0.04017      -0.51414
                        -----------------------------------------
Total Dipole Moment    :     -0.09338      -0.06578      -0.16294
                        -----------------------------------------
Magnitude (a.u.)       :      0.19898
Magnitude (Debye)      :      0.50578



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003883     0.002394     0.001672 
Rotational constants in MHz :   116.397497    71.770972    50.130938 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.171211    -0.098814     0.022745 
x,y,z [Debye]:    -0.435185    -0.251165     0.057813 

 

                         *** 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  = (46.377874, 35.533554 40.014573)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.20352      -0.02576       0.35116
Nuclear contribution   :     -0.29724      -0.04017      -0.51414
                        -----------------------------------------
Total Dipole Moment    :     -0.09371      -0.06593      -0.16298
                        -----------------------------------------
Magnitude (a.u.)       :      0.19923
Magnitude (Debye)      :      0.50639



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003883     0.002394     0.001672 
Rotational constants in MHz :   116.397497    71.770972    50.130938 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.171276    -0.099167     0.022830 
x,y,z [Debye]:    -0.435350    -0.252063     0.058029 

 

                           *** 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  = (46.377874, 35.533554 40.014573)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.20804      -0.02489       0.36554
Nuclear contribution   :     -0.29724      -0.04017      -0.51414
                        -----------------------------------------
Total Dipole Moment    :     -0.08920      -0.06506      -0.14859
                        -----------------------------------------
Magnitude (a.u.)       :      0.18512
Magnitude (Debye)      :      0.47054



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003883     0.002394     0.001672 
Rotational constants in MHz :   116.397497    71.770972    50.130938 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.156911    -0.096345     0.019125 
x,y,z [Debye]:    -0.398835    -0.244890     0.048612 

 

Timings for individual modules:

Sum of individual times         ...     2085.308 sec (=  34.755 min)
GTO integral calculation        ...        6.069 sec (=   0.101 min)   0.3 %
SCF iterations                  ...      250.729 sec (=   4.179 min)  12.0 %
MP2 module                      ...     1828.510 sec (=  30.475 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 52 seconds 35 msec
