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

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                               ,,#################################,,                 
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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-SVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

The basis set includes element-specific modifications.

Your calculation utilizes the basis: aug-cc-pVTZ 
    H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
         He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
      Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
      Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
      Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
     Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

Your calculation utilizes the basis: cc-pVTZ 
       H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
            He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
            Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002)
         Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
         Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
             Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007)
        Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

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

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

WARNING: The globally-selected AuxJ basis set is optimized for use with ECPs
         Make sure a suitable alternative is explicitly given all heavy elements (Z>36)

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final058.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.35  12.09  10.29  #1
| 28>   H  9.4  12.57  10.63  #2
| 29>   H  10.21  11.03  9.96  #3
| 30>   C  11.42  12.25  11.33  #4
| 31>   H  12.39  12.06  10.94  #5
| 32>   H  11.32  13.28  11.7  #6
| 33>   C  11.07  11.31  12.48  #7
| 34>   H  10.06  11.53  12.83  #8
| 35>   H  11.78  11.47  13.34  #9
| 36>   C  10.99  9.84  12.12  #10
| 37>   H  10.09  9.75  11.44  #11
| 38>   H  10.74  9.18  12.99  #12
| 39>   O  12.16  9.25  11.48  #13
| 40>   H  11.79  8.51  11  #14
| 41>   O  10.81  12.94  9.24  #15
| 42>   H  11.11  12.41  8.45  #16
| 43>   O  14.42  13.02  13.29  #17
| 44>   H  14.96  12.68  14.01  #18
| 45>   H  13.7  13.56  13.74  #19
| 46>   O  10.9  6.7  10.54  #20
| 47>   H  10.03  6.3  10.35  #21
| 48>   H  11.3  6.86  9.7  #22
| 49>   O  11.42  6.95  15.63  #23
| 50>   H  10.87  7.52  16.23  #24
| 51>   H  10.96  6.86  14.79  #25
| 52>   O  12.72  14.82  14.36  #26
| 53>   H  11.8  14.55  14.08  #27
| 54>   H  12.73  15.78  14.26  #28
| 55>   O  6.91  11.95  11.79  #29
| 56>   H  7.19  12.54  12.49  #30
| 57>   H  6.55  12.53  11.11  #31
| 58>   O  9.06  15.16  8.45  #32
| 59>   H  9.6  14.39  8.76  #33
| 60>   H  9.69  15.71  8.01  #34
| 61>   O  9.75  10.25  7.43  #35
| 62>   H  9.36  11.11  7.15  #36
| 63>   H  10.73  10.35  7.37  #37
| 64>   O  15.61  13.67  11.03  #38
| 65>   H  15.09  13.59  11.88  #39
| 66>   H  15.12  14.21  10.37  #40
| 67>   O  14.07  10.2  9.73  #41
| 68>   H  14.92  10.67  9.8  #42
| 69>   H  13.78  9.96  10.63  #43
| 70>   O  13.25  9.27  14.79  #44
| 71>   H  14.07  9.5  15.28  #45
| 72>   H  12.86  8.56  15.29  #46
| 73>   O  7.48  13.61  14.08  #47
| 74>   H  6.63  13.92  14.46  #48
| 75>   H  8.23  13.89  14.62  #49
| 76>   O  12.14  6.87  7.81  #50
| 77>   H  11.43  7.07  7.13  #51
| 78>   H  12.9  6.53  7.35  #52
| 79>   O  15.35  10.97  15.71  #53
| 80>   H  16.07  11.6  15.95  #54
| 81>   H  15.76  10.13  15.51  #55
| 82>   O  10.75  17.11  15.19  #56
| 83>   H  11.25  17.21  15.97  #57
| 84>   H  11.12  17.75  14.59  #58
| 85>   O  5.65  14.45  10.84  #59
| 86>   H  5.85  15.37  10.95  #60
| 87>   H  5.23  14.32  9.95  #61
| 88>   O  11.71  3.73  9.75  #62
| 89>   H  11.95  4.4  10.46  #63
| 90>   H  11.76  4.2  8.95  #64
| 91>   O  11.69  12.13  5.04  #65
| 92>   H  12.31  12.02  5.78  #66
| 93>   H  11.38  11.23  4.85  #67
| 94>   O  5.5  11.31  9.17  #68
| 95>   H  6.08  12.06  8.9  #69
| 96>   H  6.17  10.69  9.48  #70
| 97>   O  10.87  10.92  15.84  #71
| 98>   H  11.59  11.4  16.21  #72
| 99>   H  11.36  10.52  15.12  #73
|100>   O  10  14.41  14.87  #74
|101>   H  10.23  15.39  15.07  #75
|102>   H  10.05  13.81  15.63  #76
|103>   O  10.96  6.01  13.2  #77
|104>   H  10.95  6.21  12.22  #78
|105>   H  11.52  5.22  13.16  #79
|106>   O  6.14  9.47  12.71  #80
|107>   H  5.54  9.12  12.03  #81
|108>   H  6.37  10.37  12.43  #82
|109>   O  12.51  10.8  7.52  #83
|110>   H  12.98  10.69  8.34  #84
|111>   H  13.08  10.25  7  #85
|112>   O  9.93  8.62  17.44  #86
|113>   H  10.24  9.47  17.05  #87
|114>   H  9  8.49  17.12  #88
|115>   O  14.52  7.9  12.5  #89
|116>   H  13.98  8.34  11.82  #90
|117>   H  14.31  8.45  13.3  #91
|118>   O  8.02  9.36  9.48  #92
|119>   H  8.21  8.84  10.23  #93
|120>   H  8.82  9.34  8.87  #94
|121>   O  13.78  14.54  16.89  #95
|122>   H  13.39  13.71  17.21  #96
|123>   H  13.29  14.71  16.03  #97
|124>   O  13.36  5.56  17.4  #98
|125>   H  13.26  4.62  17.28  #99
|126>   H  12.64  5.93  16.87  #100
|127>   O  9  12.59  6.17  #101
|128>   H  8.5  12.52  5.37  #102
|129>   H  9.89  12.82  5.88  #103
|130>   O  13.06  17.63  13.78  #104
|131>   H  13.73  17.96  13.16  #105
|132>   H  13.09  18.05  14.68  #106
|133>   O  8.86  5.15  9.37  #107
|134>   H  8.11  5.63  9  #108
|135>   H  9.27  4.73  8.6  #109
|136>   Q  0.6645  10.43$  17.67$  7.23$
|137>   Q  0.6645  11.49$  16.57$  6.89$
|138>   Q  -1.3290  10.96$  17.01$  7.38$
|139>   Q  0.6645  14.8$  2.46$  14.32$
|140>   Q  0.6645  15.53$  3.24$  15.43$
|141>   Q  -1.3290  14.89$  3.06$  14.91$
|142>   Q  0.6645  8.24$  19.28$  14.42$
|143>   Q  0.6645  9.29$  19.31$  13.29$
|144>   Q  -1.3290  8.56$  19.51$  13.68$
|145>   Q  0.6645  17.51$  15.51$  4.07$
|146>   Q  0.6645  18.06$  14.13$  4.52$
|147>   Q  -1.3290  17.49$  14.72$  4.24$
|148>   Q  0.6645  7.86$  6.76$  12.3$
|149>   Q  0.6645  7.28$  8.09$  12.03$
|150>   Q  -1.3290  7.62$  7.38$  11.82$
|151>   Q  0.6645  8.29$  4.23$  17.15$
|152>   Q  0.6645  8.97$  5.46$  16.65$
|153>   Q  -1.3290  8.96$  4.73$  17.01$
|154>   Q  0.6645  12.63$  20.09$  15.57$
|155>   Q  0.6645  11.74$  21.1$  14.8$
|156>   Q  -1.3290  12.45$  20.73$  15.08$
|157>   Q  0.6645  8.68$  16.38$  9.86$
|158>   Q  0.6645  9.19$  16.93$  11.13$
|159>   Q  -1.3290  8.76$  16.96$  10.45$
|160>   Q  0.6645  16.41$  12.14$  10.24$
|161>   Q  0.6645  17.29$  11.2$  9.32$
|162>   Q  -1.3290  16.58$  11.55$  9.59$
|163>   Q  0.6645  16.78$  11.07$  20.06$
|164>   Q  0.6645  15.37$  11.69$  19.93$
|165>   Q  -1.3290  16.04$  11.24$  19.71$
|166>   Q  0.6645  14.49$  16.5$  19.7$
|167>   Q  0.6645  14.72$  15.5$  18.58$
|168>   Q  -1.3290  14.54$  15.71$  19.35$
|169>   Q  0.6645  8.37$  5.22$  4.37$
|170>   Q  0.6645  9.05$  3.67$  4.27$
|171>   Q  -1.3290  8.99$  4.55$  4.4$
|172>   Q  0.6645  16.08$  16.11$  6.75$
|173>   Q  0.6645  15.81$  14.81$  6.15$
|174>   Q  -1.3290  15.62$  15.57$  6.37$
|175>   Q  0.6645  9.29$  9.84$  3.95$
|176>   Q  0.6645  10.72$  9.07$  3.62$
|177>   Q  -1.3290  10.13$  9.74$  3.65$
|178>   Q  0.6645  17.48$  5.58$  6.41$
|179>   Q  0.6645  16.9$  6.3$  5.04$
|180>   Q  -1.3290  17.09$  6.2$  5.91$
|181>   Q  0.6645  10.67$  14.04$  18.4$
|182>   Q  0.6645  9.2$  13.67$  17.75$
|183>   Q  -1.3290  10.08$  13.57$  17.92$
|184>   Q  0.6645  18.05$  13.43$  14.47$
|185>   Q  0.6645  17.76$  14.88$  13.89$
|186>   Q  -1.3290  18.02$  14.29$  14.46$
|187>   Q  0.6645  10$  2.5$  10.37$
|188>   Q  0.6645  8.5$  2.56$  10.6$
|189>   Q  -1.3290  9.21$  2.18$  10.46$
|190>   Q  0.6645  8.52$  15.44$  21.18$
|191>   Q  0.6645  9.03$  16.32$  20.04$
|192>   Q  -1.3290  9.08$  15.91$  20.77$
|193>   Q  0.6645  3.94$  17.83$  9.58$
|194>   Q  0.6645  3.54$  19.14$  8.83$
|195>   Q  -1.3290  3.85$  18.34$  8.91$
|196>   Q  0.6645  13.3$  16.24$  0.75$
|197>   Q  0.6645  11.76$  16.5$  0.87$
|198>   Q  -1.3290  12.45$  16.04$  0.84$
|199>   Q  0.6645  12.21$  11.89$  1.03$
|200>   Q  0.6645  12.54$  10.48$  0.75$
|201>   Q  -1.3290  12.74$  11.23$  0.99$
|202>   Q  0.6645  5.62$  9.27$  15.77$
|203>   Q  0.6645  5.48$  9.17$  14.2$
|204>   Q  -1.3290  5.21$  9.27$  15.01$
|205>   Q  0.6645  10.43$  2.83$  16.22$
|206>   Q  0.6645  11.57$  2.41$  15.24$
|207>   Q  -1.3290  11.02$  2.31$  15.88$
|208>   Q  0.6645  12.18$  13.48$  3.63$
|209>   Q  0.6645  12.55$  14.54$  2.41$
|210>   Q  -1.3290  12.56$  14.17$  3.23$
|211>   Q  0.6645  8.49$  4.58$  20.52$
|212>   Q  0.6645  8.82$  5.33$  19.04$
|213>   Q  -1.3290  8.46$  5.15$  19.83$
|214>   Q  0.6645  11.49$  20.5$  11.21$
|215>   Q  0.6645  12.58$  20.79$  10.22$
|216>   Q  -1.3290  12.26$  20.42$  10.89$
|217>   Q  0.6645  7.76$  15.3$  13.17$
|218>   Q  0.6645  7.53$  16.65$  12.36$
|219>   Q  -1.3290  7.83$  16.14$  12.99$
|220>   Q  0.6645  17.07$  10.72$  4.62$
|221>   Q  0.6645  15.78$  11.51$  4.47$
|222>   Q  -1.3290  16.42$  11.2$  4.91$
|223>   Q  0.6645  14.69$  4.82$  13.67$
|224>   Q  0.6645  14.39$  6.13$  12.81$
|225>   Q  -1.3290  14.49$  5.27$  12.97$
|226>   Q  0.6645  16.86$  8.32$  12.1$
|227>   Q  0.6645  17.21$  9.76$  11.6$
|228>   Q  -1.3290  17.32$  8.92$  11.71$
|229>   Q  0.6645  3.99$  14.7$  11.74$
|230>   Q  0.6645  2.58$  14.78$  12.27$
|231>   Q  -1.3290  3.4$  14.77$  12.33$
|232>   Q  0.6645  7.76$  15.88$  16.61$
|233>   Q  0.6645  6.79$  14.77$  17.03$
|234>   Q  -1.3290  7.49$  15.24$  17.09$
|235>   Q  0.6645  9.88$  0.84$  14.7$
|236>   Q  0.6645  9.29$  -0.55$  14.49$
|237>   Q  -1.3290  9.85$  0.05$  14.39$
|238>   Q  0.6645  7.54$  17.74$  19.48$
|239>   Q  0.6645  7.75$  16.7$  18.42$
|240>   Q  -1.3290  7.99$  17.28$  18.97$
|241>   Q  0.6645  14.22$  11.54$  17.26$
|242>   Q  0.6645  13.3$  11.84$  18.51$
|243>   Q  -1.3290  13.52$  11.87$  17.68$
|244>   Q  0.6645  16.16$  0.97$  7.47$
|245>   Q  0.6645  15.12$  0.86$  8.45$
|246>   Q  -1.3290  15.5$  0.64$  7.76$
|247>   Q  0.6645  17.65$  18.12$  10.1$
|248>   Q  0.6645  18.78$  17.75$  11.03$
|249>   Q  -1.3290  18.42$  18.14$  10.4$
|250>   Q  0.6645  7.11$  20.09$  12.63$
|251>   Q  0.6645  5.55$  20.4$  12.69$
|252>   Q  -1.3290  6.34$  20.31$  12.33$
|253>   Q  0.6645  6.18$  3.75$  11.33$
|254>   Q  0.6645  7.52$  4.34$  10.78$
|255>   Q  -1.3290  7.01$  3.85$  11.25$
|256>   Q  0.6645  12.64$  15.25$  19.78$
|257>   Q  0.6645  11.3$  14.79$  20.41$
|258>   Q  -1.3290  11.85$  14.93$  19.78$
|259>   Q  0.6645  9.87$  16.92$  0.37$
|260>   Q  0.6645  9.84$  18.38$  1.12$
|261>   Q  -1.3290  10.03$  17.52$  0.99$
|262>   Q  0.6645  3.96$  17.55$  14.6$
|263>   Q  0.6645  3.89$  16.3$  13.67$
|264>   Q  -1.3290  4.28$  16.93$  14.08$
|265>   Q  0.6645  3.88$  8.1$  10.16$
|266>   Q  0.6645  5.26$  7.23$  9.89$
|267>   Q  -1.3290  4.65$  7.68$  10.34$
|268>   Q  0.6645  9.56$  22.27$  11.16$
|269>   Q  0.6645  9.85$  21.61$  12.47$
|270>   Q  -1.3290  9.89$  21.66$  11.66$
|271>   Q  0.6645  14.15$  11.36$  2.59$
|272>   Q  0.6645  13.94$  12.56$  3.56$
|273>   Q  -1.3290  14.39$  11.9$  3.24$
|274>   Q  0.6645  14.43$  4.89$  5.26$
|275>   Q  0.6645  15.31$  5.69$  6.22$
|276>   Q  -1.3290  14.59$  5.45$  5.88$
|277>   Q  0.6645  13.05$  17.85$  17.11$
|278>   Q  0.6645  14.43$  18.13$  16.46$
|279>   Q  -1.3290  13.58$  18.15$  16.53$
|280>   Q  0.6645  2.9$  7.41$  5.44$
|281>   Q  0.6645  2.35$  8.37$  6.64$
|282>   Q  -1.3290  2.44$  7.64$  6.12$
|283>   Q  0.6645  6.22$  12.45$  17.6$
|284>   Q  0.6645  5.07$  13.5$  17.51$
|285>   Q  -1.3290  5.5$  12.82$  17.83$
|286>   Q  0.6645  1.92$  5.76$  11.57$
|287>   Q  0.6645  3.01$  6.39$  10.51$
|288>   Q  -1.3290  2.34$  5.86$  10.82$
|289>   Q  0.6645  11.7$  2.12$  3.23$
|290>   Q  0.6645  11.51$  2.11$  4.81$
|291>   Q  -1.3290  11.63$  2.44$  4$
|292>   Q  0.6645  20.02$  16.71$  13.01$
|293>   Q  0.6645  18.99$  16.01$  12.03$
|294>   Q  -1.3290  19.37$  16.64$  12.47$
|295>   Q  0.6645  9.85$  17.37$  13.14$
|296>   Q  0.6645  11.31$  17.63$  12.8$
|297>   Q  -1.3290  10.48$  17.76$  12.78$
|298>   Q  0.6645  10.7$  3.96$  5.98$
|299>   Q  0.6645  11.52$  3.1$  7.04$
|300>   Q  -1.3290  10.97$  3.7$  6.76$
|301>   Q  0.6645  7.48$  17.96$  5.2$
|302>   Q  0.6645  6.99$  17.43$  3.73$
|303>   Q  -1.3290  6.97$  17.93$  4.45$
|304>   Q  0.6645  0.16$  16$  10.69$
|305>   Q  0.6645  1.65$  16.19$  10.34$
|306>   Q  -1.3290  0.95$  16.35$  10.78$
|307>   Q  0.6645  15.09$  9.33$  19.98$
|308>   Q  0.6645  14.78$  8.64$  21.29$
|309>   Q  -1.3290  15.07$  8.69$  20.52$
|310>   Q  0.6645  9.35$  20.26$  10.36$
|311>   Q  0.6645  9.32$  18.86$  9.63$
|312>   Q  -1.3290  9.41$  19.72$  9.67$
|313>   Q  0.6645  16.23$  19.05$  12.96$
|314>   Q  0.6645  17.6$  18.47$  13.12$
|315>   Q  -1.3290  16.98$  18.99$  13.32$
|316>   Q  0.6645  15.07$  6.54$  18.06$
|317>   Q  0.6645  15.7$  7.67$  18.86$
|318>   Q  -1.3290  15.7$  7.07$  18.26$
|319>   Q  0.6645  5.38$  5.8$  7.95$
|320>   Q  0.6645  5.36$  4.92$  9.12$
|321>   Q  -1.3290  5.71$  5.52$  8.65$
|322>   Q  0.6645  17.49$  6.39$  3.17$
|323>   Q  0.6645  16.1$  6.7$  3.41$
|324>   Q  -1.3290  16.73$  6.19$  3.42$
|325>   Q  0.6645  7.52$  8.3$  4.11$
|326>   Q  0.6645  7.2$  9.94$  4.24$
|327>   Q  -1.3290  7.66$  9.18$  4.24$
|328>   Q  0.6645  3.68$  3.8$  14.24$
|329>   Q  0.6645  3.61$  4.36$  15.78$
|330>   Q  -1.3290  3.73$  4.38$  14.89$
|331>   Q  0.6645  5.28$  13.72$  6.46$
|332>   Q  0.6645  4.97$  14.64$  5.3$
|333>   Q  -1.3290  4.96$  13.92$  5.71$
|334>   Q  0.6645  1.4$  11.84$  12.35$
|335>   Q  0.6645  2.67$  11.52$  11.64$
|336>   Q  -1.3290  2.02$  11.37$  12.1$
|337>   Q  0.6645  14.85$  3.56$  8.81$
|338>   Q  0.6645  14.46$  4.34$  7.53$
|339>   Q  -1.3290  14.51$  3.64$  8$
|340>   Q  0.6645  17.65$  3.73$  8.09$
|341>   Q  0.6645  17.64$  5.11$  8.91$
|342>   Q  -1.3290  17.76$  4.58$  8.25$
|343>   Q  0.6645  15.26$  13.83$  16.75$
|344>   Q  0.6645  16.6$  14.03$  16.02$
|345>   Q  -1.3290  16.05$  13.65$  16.53$
|346>   Q  0.6645  2.47$  12.18$  4.41$
|347>   Q  0.6645  3.21$  12.52$  5.75$
|348>   Q  -1.3290  2.59$  12.2$  5.28$
|349>   Q  0.6645  15.47$  16.38$  2.11$
|350>   Q  0.6645  15.63$  15.26$  1.14$
|351>   Q  -1.3290  15.28$  15.96$  1.44$
|352>   Q  0.6645  5.25$  8.77$  7.18$
|353>   Q  0.6645  4.92$  10.04$  7.88$
|354>   Q  -1.3290  4.77$  9.37$  7.4$
|355>   Q  0.6645  12.21$  2.7$  13.12$
|356>   Q  0.6645  12.87$  3.73$  13.83$
|357>   Q  -1.3290  12.2$  3.36$  13.58$
|358>   Q  0.6645  5.14$  16.73$  17.82$
|359>   Q  0.6645  5.66$  18.03$  18.54$
|360>   Q  -1.3290  5.28$  17.57$  17.92$
|361>   Q  0.6645  18.2$  1.93$  13.79$
|362>   Q  0.6645  17.59$  3.24$  13.88$
|363>   Q  -1.3290  18.03$  2.65$  13.5$
|364>   Q  0.6645  9.05$  14.66$  5.28$
|365>   Q  0.6645  9.86$  14.31$  4.02$
|366>   Q  -1.3290  9.23$  14.63$  4.46$
|367>   Q  0.6645  16.01$  7.23$  8.81$
|368>   Q  0.6645  15.22$  8.5$  8.97$
|369>   Q  -1.3290  15.66$  7.94$  8.51$
|370>   Q  0.6645  16.64$  12.48$  6.39$
|371>   Q  0.6645  16.28$  12.57$  7.93$
|372>   Q  -1.3290  16.5$  12.88$  7.13$
|373>   Q  0.6645  10.54$  9.61$  22.11$
|374>   Q  0.6645  11.11$  9.01$  20.84$
|375>   Q  -1.3290  10.93$  9.64$  21.35$
|376>   Q  0.6645  5.27$  8.75$  1.66$
|377>   Q  0.6645  4.85$  9.49$  3.05$
|378>   Q  -1.3290  4.83$  8.93$  2.37$
|379>   Q  0.6645  10.27$  2.02$  18.87$
|380>   Q  0.6645  10.08$  3.47$  18.6$
|381>   Q  -1.3290  10.44$  2.84$  18.98$
|382>   Q  0.6645  16.92$  17.52$  17.08$
|383>   Q  0.6645  17.04$  18.17$  15.75$
|384>   Q  -1.3290  16.6$  17.94$  16.42$
|385>   Q  0.6645  6.55$  5.49$  19.44$
|386>   Q  0.6645  5.3$  5.5$  20.34$
|387>   Q  -1.3290  5.76$  5.69$  19.64$
|388>   Q  0.6645  2.2$  9.27$  8.92$
|389>   Q  0.6645  1.36$  8.39$  9.96$
|390>   Q  -1.3290  2.05$  8.72$  9.56$
|391>   Q  0.6645  12.01$  1.16$  7.23$
|392>   Q  0.6645  13.33$  2.04$  6.91$
|393>   Q  -1.3290  12.57$  1.63$  6.77$
|394>   Q  0.6645  18.75$  7.61$  5.9$
|395>   Q  0.6645  20.2$  7.16$  6.09$
|396>   Q  -1.3290  19.55$  7.7$  6.14$
|397>   Q  0.6645  9.29$  8.52$  2.02$
|398>   Q  0.6645  9.55$  7.21$  1.15$
|399>   Q  -1.3290  9.31$  8.03$  1.31$
|400>   Q  0.6645  9.81$  1.27$  8.79$
|401>   Q  0.6645  10.27$  -0.12$  8.28$
|402>   Q  -1.3290  10.07$  0.69$  8.25$
|403>   Q  0.6645  6.86$  5.46$  14.94$
|404>   Q  0.6645  5.45$  5.58$  15.09$
|405>   Q  -1.3290  6.19$  5.72$  15.3$
|406>   Q  0.6645  3.06$  6.38$  14.06$
|407>   Q  0.6645  3.21$  7.91$  14.56$
|408>   Q  -1.3290  2.84$  7.22$  14.16$
|409>   Q  0.6645  7.22$  13.55$  2.15$
|410>   Q  0.6645  7.32$  12.43$  1.1$
|411>   Q  -1.3290  7.41$  12.8$  1.87$
|412>   Q  0.6645  7.15$  7.79$  8.09$
|413>   Q  0.6645  7.75$  8.45$  6.84$
|414>   Q  -1.3290  7.29$  7.89$  7.26$
|415>   Q  0.6645  11.94$  17.16$  4.31$
|416>   Q  0.6645  10.75$  17.67$  3.52$
|417>   Q  -1.3290  11.42$  17.76$  4.01$
|418>   Q  0.6645  13.72$  19.91$  8.24$
|419>   Q  0.6645  13.52$  21.51$  8.39$
|420>   Q  -1.3290  13.3$  20.67$  8.26$
|421>   Q  0.6645  14.3$  19.67$  2.91$
|422>   Q  0.6645  13.19$  18.68$  3.38$
|423>   Q  -1.3290  13.85$  19.18$  3.46$
|424>   Q  0.6645  5.7$  17.85$  8$
|425>   Q  0.6645  6.41$  18.81$  8.79$
|426>   Q  -1.3290  6.41$  18.18$  8.24$
|427>   Q  0.6645  4.66$  13.11$  14.97$
|428>   Q  0.6645  4.79$  14.41$  14.12$
|429>   Q  -1.3290  4.94$  13.93$  14.81$
|430>   Q  0.6645  18.76$  11.29$  13.86$
|431>   Q  0.6645  18.09$  10.62$  15.08$
|432>   Q  -1.3290  18.22$  11.23$  14.51$
|433>   Q  0.6645  6.18$  3.53$  16.85$
|434>   Q  0.6645  6.96$  2.23$  16.6$
|435>   Q  -1.3290  6.82$  2.98$  16.93$
|436>   Q  0.6645  21.18$  14.87$  9.06$
|437>   Q  0.6645  19.8$  14.9$  9.5$
|438>   Q  -1.3290  20.61$  14.84$  9.63$
|439>   Q  0.6645  9.99$  8.44$  6.3$
|440>   Q  0.6645  9.3$  7.06$  6.44$
|441>   Q  -1.3290  9.88$  7.63$  6.18$
|442>   Q  0.6645  14.53$  8.46$  4.54$
|443>   Q  0.6645  14.37$  6.82$  4.75$
|444>   Q  -1.3290  14.41$  7.59$  4.34$
|445>   Q  0.6645  13.36$  3.32$  4.19$
|446>   Q  0.6645  14.16$  4.13$  3.15$
|447>   Q  -1.3290  14.06$  3.65$  3.82$
|448>   Q  0.6645  3.21$  11.23$  13.55$
|449>   Q  0.6645  4.08$  10.62$  14.79$
|450>   Q  -1.3290  3.66$  11.24$  14.29$
|451>   Q  0.6645  17.77$  18.34$  7.22$
|452>   Q  0.6645  18.78$  17.5$  6.59$
|453>   Q  -1.3290  18.04$  17.66$  6.88$
|454>   Q  0.6645  14.13$  19.79$  12.17$
|455>   Q  0.6645  15.03$  18.8$  11.29$
|456>   Q  -1.3290  14.75$  19.18$  12.02$
|457>   Q  0.6645  13.38$  6.96$  1.32$
|458>   Q  0.6645  14.43$  7.69$  2.25$
|459>   Q  -1.3290  13.94$  7.56$  1.54$
|460>   Q  0.6645  12.95$  5.71$  19.05$
|461>   Q  0.6645  11.95$  6.38$  19.96$
|462>   Q  -1.3290  12.51$  5.82$  19.77$
|463>   Q  0.6645  20.21$  9.17$  15.25$
|464>   Q  0.6645  19.79$  8.99$  16.78$
|465>   Q  -1.3290  19.73$  8.89$  15.91$
|466>   Q  0.6645  2.03$  10.91$  6.64$
|467>   Q  0.6645  0.84$  11.08$  7.46$
|468>   Q  -1.3290  1.61$  10.87$  7.37$
|469>   Q  0.6645  7.63$  12.96$  7.41$
|470>   Q  0.6645  7.33$  14.17$  8.19$
|471>   Q  -1.3290  7.15$  13.44$  7.87$
|472>   Q  0.6645  15.84$  20.26$  7.39$
|473>   Q  0.6645  15.77$  18.93$  6.55$
|474>   Q  -1.3290  15.75$  19.42$  7.26$
|475>   Q  0.6645  13.88$  15.95$  9.62$
|476>   Q  0.6645  14.61$  15.34$  8.2$
|477>   Q  -1.3290  14.53$  15.64$  9.07$
|478>   Q  0.6645  17.32$  1.83$  11.69$
|479>   Q  0.6645  17.05$  0.62$  10.81$
|480>   Q  -1.3290  16.97$  1.39$  11.07$
|481>   Q  0.6645  21$  7.87$  11.85$
|482>   Q  0.6645  19.51$  8.06$  11.71$
|483>   Q  -1.3290  20.22$  7.65$  11.66$
|484>   Q  0.6645  15.17$  4.3$  11.46$
|485>   Q  0.6645  15.8$  3.07$  10.57$
|486>   Q  -1.3290  15.39$  3.83$  10.74$
|487>   Q  0.6645  15.45$  17.35$  9.61$
|488>   Q  0.6645  15.94$  18.73$  9.11$
|489>   Q  -1.3290  15.8$  18.14$  9.7$
|490>   Q  0.6645  17.29$  13.86$  11.31$
|491>   Q  0.6645  18.6$  13.57$  11.98$
|492>   Q  -1.3290  18.06$  14.06$  11.6$
|493>   Q  0.6645  19.39$  6.92$  14.44$
|494>   Q  0.6645  19.93$  6.4$  13.24$
|495>   Q  -1.3290  19.4$  6.4$  13.84$
|496>   Q  0.6645  10.28$  11.46$  20.41$
|497>   Q  0.6645  10.14$  12.5$  19.21$
|498>   Q  -1.3290  9.89$  12.02$  19.89$
|499>   Q  0.6645  8.45$  11.54$  16.33$
|500>   Q  0.6645  8.6$  11.62$  17.89$
|501>   Q  -1.3290  8.21$  11.7$  17.15$
|502>   Q  0.6645  9.81$  7.2$  20.32$
|503>   Q  0.6645  10.28$  7.9$  19.05$
|504>   Q  -1.3290  10.39$  7.52$  19.8$
|505>   Q  0.6645  12.47$  2.64$  18.8$
|506>   Q  0.6645  13.99$  2.19$  19.26$
|507>   Q  -1.3290  13.31$  2.29$  18.71$
|508>   Q  0.6645  4.49$  11.27$  18.63$
|509>   Q  0.6645  3.83$  10.81$  19.85$
|510>   Q  -1.3290  4.18$  10.71$  19.12$
|511>   Q  0.6645  3.91$  15.04$  16.4$
|512>   Q  0.6645  3.25$  15.49$  17.73$
|513>   Q  -1.3290  3.85$  15.24$  17.22$
|514>   Q  0.6645  18.09$  15.9$  8.28$
|515>   Q  0.6645  17.78$  14.45$  7.92$
|516>   Q  -1.3290  18.25$  15.09$  8.11$
|517>   Q  0.6645  8.12$  11.92$  20.65$
|518>   Q  0.6645  6.71$  11.67$  20.57$
|519>   Q  -1.3290  7.33$  12.02$  20.92$
|520>   Q  0.6645  9.24$  19.28$  6.57$
|521>   Q  0.6645  8.1$  18.4$  7.3$
|522>   Q  -1.3290  8.79$  18.58$  6.77$
|523>   Q  0.6645  15.7$  13.07$  2.37$
|524>   Q  0.6645  16.79$  13.98$  2.52$
|525>   Q  -1.3290  16.33$  13.49$  2.07$
|526>   Q  0.6645  7.92$  4.86$  12.75$
|527>   Q  0.6645  9.11$  5.04$  13.48$
|528>   Q  -1.3290  8.31$  5.01$  13.43$
|529>   Q  0.6645  4.63$  13.37$  19.55$
|530>   Q  0.6645  4.47$  13.01$  20.99$
|531>   Q  -1.3290  4.21$  13.32$  20.28$
|532>   Q  0.6645  6.32$  17.49$  15.66$
|533>   Q  0.6645  7.3$  17.04$  14.69$
|534>   Q  -1.3290  7.07$  17.29$  15.44$
|535>   Q  0.6645  7.13$  12.14$  3.71$
|536>   Q  0.6645  6.04$  12.27$  4.89$
|537>   Q  -1.3290  6.69$  11.94$  4.45$
|538>   Q  0.6645  17.59$  8.29$  8.74$
|539>   Q  0.6645  18.87$  8.08$  7.89$
|540>   Q  -1.3290  18.43$  8.34$  8.58$
|541>   Q  0.6645  6.24$  20.44$  10.35$
|542>   Q  0.6645  7.33$  20.73$  9.22$
|543>   Q  -1.3290  6.53$  20.68$  9.55$
|544>   Q  0.6645  6.84$  7.93$  17.88$
|545>   Q  0.6645  6.76$  6.9$  16.66$
|546>   Q  -1.3290  7.13$  7.37$  17.29$
|547>   Q  0.6645  2.36$  17.28$  7.17$
|548>   Q  0.6645  3.12$  16.51$  6.12$
|549>   Q  -1.3290  2.57$  16.59$  6.78$
|550>   Q  0.6645  15.41$  16.36$  4.36$
|551>   Q  0.6645  15.12$  17.86$  4.06$
|552>   Q  -1.3290  15.46$  17.07$  3.94$
|553>   Q  0.6645  19.58$  11.36$  8.76$
|554>   Q  0.6645  19.15$  10.05$  9.59$
|555>   Q  -1.3290  19.25$  10.92$  9.44$
|556>   Q  0.6645  13$  1.55$  10.39$
|557>   Q  0.6645  13.45$  2.23$  9.29$
|558>   Q  -1.3290  13.35$  1.54$  9.65$
|559>   Q  0.6645  15.37$  10.19$  6.15$
|560>   Q  0.6645  15.09$  8.91$  6.94$
|561>   Q  -1.3290  14.92$  9.53$  6.37$
|562>   Q  0.6645  17.19$  8.25$  15.48$
|563>   Q  0.6645  16.26$  8$  16.64$
|564>   Q  -1.3290  16.51$  8.35$  15.96$
|565>   Q  0.6645  19.67$  4.66$  11.26$
|566>   Q  0.6645  19.51$  3.38$  12.1$
|567>   Q  -1.3290  19.9$  3.91$  11.55$
|568>   Q  0.6645  13.42$  0.97$  12.75$
|569>   Q  0.6645  12.14$  0.48$  12.09$
|570>   Q  -1.3290  12.67$  1.05$  12.33$
|571>   Q  0.6645  2.63$  12.19$  8.86$
|572>   Q  0.6645  3.95$  12.06$  9.67$
|573>   Q  -1.3290  3.26$  12.47$  9.38$
|574>   Q  0.6645  13.41$  13.2$  20.14$
|575>   Q  0.6645  13.56$  12.07$  21.28$
|576>   Q  -1.3290  13.47$  12.43$  20.47$
|577>   Q  0.6645  12.16$  20.17$  6.6$
|578>   Q  0.6645  11.61$  19.28$  5.47$
|579>   Q  -1.3290  11.68$  19.99$  5.92$
|580>   Q  0.6645  5.74$  17.95$  11.92$
|581>   Q  0.6645  6.55$  17.76$  10.54$
|582>   Q  -1.3290  5.94$  17.59$  11.14$
|583>   Q  0.6645  17.05$  13.39$  19.6$
|584>   Q  0.6645  17.01$  13.61$  18.18$
|585>   Q  -1.3290  17.31$  13.74$  18.91$
|586>   Q  0.6645  4.45$  3.19$  10.08$
|587>   Q  0.6645  3.55$  4.26$  10.67$
|588>   Q  -1.3290  4.29$  3.86$  10.54$
|589>   Q  0.6645  6.95$  2.01$  12.41$
|590>   Q  0.6645  6.78$  0.53$  12.17$
|591>   Q  -1.3290  7.02$  1.2$  12.62$
|592>   Q  0.6645  7.18$  16.2$  1.95$
|593>   Q  0.6645  7.83$  15.52$  3.14$
|594>   Q  -1.3290  7.22$  15.68$  2.59$
|595>   Q  0.6645  3.92$  10.86$  4.81$
|596>   Q  0.6645  4.52$  9.78$  5.62$
|597>   Q  -1.3290  4.32$  10.16$  4.91$
|598>   Q  0.6645  20.55$  12.26$  12.18$
|599>   Q  0.6645  19.76$  11.52$  11.13$
|600>   Q  -1.3290  19.94$  11.76$  11.91$
|601>   Q  0.6645  12.14$  18.49$  10.22$
|602>   Q  0.6645  11.82$  17.66$  9.17$
|603>   Q  -1.3290  12.18$  17.79$  9.82$
|604>   Q  0.6645  17.4$  6.93$  10.57$
|605>   Q  0.6645  16.45$  5.78$  10.78$
|606>   Q  -1.3290  16.98$  6.25$  10.35$
|607>   Q  0.6645  13.8$  15.73$  6.01$
|608>   Q  0.6645  12.97$  15.3$  4.74$
|609>   Q  -1.3290  13.11$  15.67$  5.5$
|610>   Q  0.6645  12.58$  7.73$  4$
|611>   Q  0.6645  11.26$  7.25$  4.51$
|612>   Q  -1.3290  11.76$  7.53$  3.94$
|613>   Q  0.6645  1.17$  9.33$  12.03$
|614>   Q  0.6645  1.39$  8.19$  13.07$
|615>   Q  -1.3290  0.96$  8.64$  12.52$
|616>   Q  0.6645  11.55$  16.44$  18.42$
|617>   Q  0.6645  11.39$  17.9$  18.62$
|618>   Q  -1.3290  11.46$  17.2$  18.14$
|619>   Q  0.6645  1.41$  12.28$  16.62$
|620>   Q  0.6645  2.67$  12.16$  15.67$
|621>   Q  -1.3290  2.08$  12.57$  16.14$
|622>   Q  0.6645  3.96$  16.32$  4.24$
|623>   Q  0.6645  5.18$  17.28$  4.8$
|624>   Q  -1.3290  4.47$  16.75$  4.81$
|625>   Q  0.6645  5.31$  9.12$  19.03$
|626>   Q  0.6645  5.77$  7.65$  19.56$
|627>   Q  -1.3290  5.85$  8.48$  19.29$
|628>   Q  0.6645  3.25$  15.76$  8.47$
|629>   Q  0.6645  3.36$  14.44$  9.4$
|630>   Q  -1.3290  3.27$  15.29$  9.23$
|631>   Q  0.6645  8.07$  19.01$  17.1$
|632>   Q  0.6645  8.92$  20.25$  17.27$
|633>   Q  -1.3290  8.26$  19.82$  17$
|634>   Q  0.6645  6.49$  6.4$  3.66$
|635>   Q  0.6645  6.88$  6.81$  5.11$
|636>   Q  -1.3290  7.02$  6.59$  4.3$
|637>   Q  0.6645  9.56$  12.74$  2.17$
|638>   Q  0.6645  10.34$  11.49$  2.67$
|639>   Q  -1.3290  10.26$  12.31$  2.39$
|640>   Q  0.6645  18.65$  5.02$  14.91$
|641>   Q  0.6645  17.83$  4.8$  16.25$
|642>   Q  -1.3290  18.13$  4.63$  15.48$
|643>   Q  0.6645  3.57$  15.3$  1.92$
|644>   Q  0.6645  5.03$  15.18$  2.66$
|645>   Q  -1.3290  4.13$  15.11$  2.55$
|646> *
|647> 
|648>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.350000   12.090000   10.290000
  H      9.400000   12.570000   10.630000
  H     10.210000   11.030000    9.960000
  C     11.420000   12.250000   11.330000
  H     12.390000   12.060000   10.940000
  H     11.320000   13.280000   11.700000
  C     11.070000   11.310000   12.480000
  H     10.060000   11.530000   12.830000
  H     11.780000   11.470000   13.340000
  C     10.990000    9.840000   12.120000
  H     10.090000    9.750000   11.440000
  H     10.740000    9.180000   12.990000
  O     12.160000    9.250000   11.480000
  H     11.790000    8.510000   11.000000
  O     10.810000   12.940000    9.240000
  H     11.110000   12.410000    8.450000
  O     14.420000   13.020000   13.290000
  H     14.960000   12.680000   14.010000
  H     13.700000   13.560000   13.740000
  O     10.900000    6.700000   10.540000
  H     10.030000    6.300000   10.350000
  H     11.300000    6.860000    9.700000
  O     11.420000    6.950000   15.630000
  H     10.870000    7.520000   16.230000
  H     10.960000    6.860000   14.790000
  O     12.720000   14.820000   14.360000
  H     11.800000   14.550000   14.080000
  H     12.730000   15.780000   14.260000
  O      6.910000   11.950000   11.790000
  H      7.190000   12.540000   12.490000
  H      6.550000   12.530000   11.110000
  O      9.060000   15.160000    8.450000
  H      9.600000   14.390000    8.760000
  H      9.690000   15.710000    8.010000
  O      9.750000   10.250000    7.430000
  H      9.360000   11.110000    7.150000
  H     10.730000   10.350000    7.370000
  O     15.610000   13.670000   11.030000
  H     15.090000   13.590000   11.880000
  H     15.120000   14.210000   10.370000
  O     14.070000   10.200000    9.730000
  H     14.920000   10.670000    9.800000
  H     13.780000    9.960000   10.630000
  O     13.250000    9.270000   14.790000
  H     14.070000    9.500000   15.280000
  H     12.860000    8.560000   15.290000
  O      7.480000   13.610000   14.080000
  H      6.630000   13.920000   14.460000
  H      8.230000   13.890000   14.620000
  O     12.140000    6.870000    7.810000
  H     11.430000    7.070000    7.130000
  H     12.900000    6.530000    7.350000
  O     15.350000   10.970000   15.710000
  H     16.070000   11.600000   15.950000
  H     15.760000   10.130000   15.510000
  O     10.750000   17.110000   15.190000
  H     11.250000   17.210000   15.970000
  H     11.120000   17.750000   14.590000
  O      5.650000   14.450000   10.840000
  H      5.850000   15.370000   10.950000
  H      5.230000   14.320000    9.950000
  O     11.710000    3.730000    9.750000
  H     11.950000    4.400000   10.460000
  H     11.760000    4.200000    8.950000
  O     11.690000   12.130000    5.040000
  H     12.310000   12.020000    5.780000
  H     11.380000   11.230000    4.850000
  O      5.500000   11.310000    9.170000
  H      6.080000   12.060000    8.900000
  H      6.170000   10.690000    9.480000
  O     10.870000   10.920000   15.840000
  H     11.590000   11.400000   16.210000
  H     11.360000   10.520000   15.120000
  O     10.000000   14.410000   14.870000
  H     10.230000   15.390000   15.070000
  H     10.050000   13.810000   15.630000
  O     10.960000    6.010000   13.200000
  H     10.950000    6.210000   12.220000
  H     11.520000    5.220000   13.160000
  O      6.140000    9.470000   12.710000
  H      5.540000    9.120000   12.030000
  H      6.370000   10.370000   12.430000
  O     12.510000   10.800000    7.520000
  H     12.980000   10.690000    8.340000
  H     13.080000   10.250000    7.000000
  O      9.930000    8.620000   17.440000
  H     10.240000    9.470000   17.050000
  H      9.000000    8.490000   17.120000
  O     14.520000    7.900000   12.500000
  H     13.980000    8.340000   11.820000
  H     14.310000    8.450000   13.300000
  O      8.020000    9.360000    9.480000
  H      8.210000    8.840000   10.230000
  H      8.820000    9.340000    8.870000
  O     13.780000   14.540000   16.890000
  H     13.390000   13.710000   17.210000
  H     13.290000   14.710000   16.030000
  O     13.360000    5.560000   17.400000
  H     13.260000    4.620000   17.280000
  H     12.640000    5.930000   16.870000
  O      9.000000   12.590000    6.170000
  H      8.500000   12.520000    5.370000
  H      9.890000   12.820000    5.880000
  O     13.060000   17.630000   13.780000
  H     13.730000   17.960000   13.160000
  H     13.090000   18.050000   14.680000
  O      8.860000    5.150000    9.370000
  H      8.110000    5.630000    9.000000
  H      9.270000    4.730000    8.600000
  Q     10.430000   17.670000    7.230000
  Q     11.490000   16.570000    6.890000
  Q     10.960000   17.010000    7.380000
  Q     14.800000    2.460000   14.320000
  Q     15.530000    3.240000   15.430000
  Q     14.890000    3.060000   14.910000
  Q      8.240000   19.280000   14.420000
  Q      9.290000   19.310000   13.290000
  Q      8.560000   19.510000   13.680000
  Q     17.510000   15.510000    4.070000
  Q     18.060000   14.130000    4.520000
  Q     17.490000   14.720000    4.240000
  Q      7.860000    6.760000   12.300000
  Q      7.280000    8.090000   12.030000
  Q      7.620000    7.380000   11.820000
  Q      8.290000    4.230000   17.150000
  Q      8.970000    5.460000   16.650000
  Q      8.960000    4.730000   17.010000
  Q     12.630000   20.090000   15.570000
  Q     11.740000   21.100000   14.800000
  Q     12.450000   20.730000   15.080000
  Q      8.680000   16.380000    9.860000
  Q      9.190000   16.930000   11.130000
  Q      8.760000   16.960000   10.450000
  Q     16.410000   12.140000   10.240000
  Q     17.290000   11.200000    9.320000
  Q     16.580000   11.550000    9.590000
  Q     16.780000   11.070000   20.060000
  Q     15.370000   11.690000   19.930000
  Q     16.040000   11.240000   19.710000
  Q     14.490000   16.500000   19.700000
  Q     14.720000   15.500000   18.580000
  Q     14.540000   15.710000   19.350000
  Q      8.370000    5.220000    4.370000
  Q      9.050000    3.670000    4.270000
  Q      8.990000    4.550000    4.400000
  Q     16.080000   16.110000    6.750000
  Q     15.810000   14.810000    6.150000
  Q     15.620000   15.570000    6.370000
  Q      9.290000    9.840000    3.950000
  Q     10.720000    9.070000    3.620000
  Q     10.130000    9.740000    3.650000
  Q     17.480000    5.580000    6.410000
  Q     16.900000    6.300000    5.040000
  Q     17.090000    6.200000    5.910000
  Q     10.670000   14.040000   18.400000
  Q      9.200000   13.670000   17.750000
  Q     10.080000   13.570000   17.920000
  Q     18.050000   13.430000   14.470000
  Q     17.760000   14.880000   13.890000
  Q     18.020000   14.290000   14.460000
  Q     10.000000    2.500000   10.370000
  Q      8.500000    2.560000   10.600000
  Q      9.210000    2.180000   10.460000
  Q      8.520000   15.440000   21.180000
  Q      9.030000   16.320000   20.040000
  Q      9.080000   15.910000   20.770000
  Q      3.940000   17.830000    9.580000
  Q      3.540000   19.140000    8.830000
  Q      3.850000   18.340000    8.910000
  Q     13.300000   16.240000    0.750000
  Q     11.760000   16.500000    0.870000
  Q     12.450000   16.040000    0.840000
  Q     12.210000   11.890000    1.030000
  Q     12.540000   10.480000    0.750000
  Q     12.740000   11.230000    0.990000
  Q      5.620000    9.270000   15.770000
  Q      5.480000    9.170000   14.200000
  Q      5.210000    9.270000   15.010000
  Q     10.430000    2.830000   16.220000
  Q     11.570000    2.410000   15.240000
  Q     11.020000    2.310000   15.880000
  Q     12.180000   13.480000    3.630000
  Q     12.550000   14.540000    2.410000
  Q     12.560000   14.170000    3.230000
  Q      8.490000    4.580000   20.520000
  Q      8.820000    5.330000   19.040000
  Q      8.460000    5.150000   19.830000
  Q     11.490000   20.500000   11.210000
  Q     12.580000   20.790000   10.220000
  Q     12.260000   20.420000   10.890000
  Q      7.760000   15.300000   13.170000
  Q      7.530000   16.650000   12.360000
  Q      7.830000   16.140000   12.990000
  Q     17.070000   10.720000    4.620000
  Q     15.780000   11.510000    4.470000
  Q     16.420000   11.200000    4.910000
  Q     14.690000    4.820000   13.670000
  Q     14.390000    6.130000   12.810000
  Q     14.490000    5.270000   12.970000
  Q     16.860000    8.320000   12.100000
  Q     17.210000    9.760000   11.600000
  Q     17.320000    8.920000   11.710000
  Q      3.990000   14.700000   11.740000
  Q      2.580000   14.780000   12.270000
  Q      3.400000   14.770000   12.330000
  Q      7.760000   15.880000   16.610000
  Q      6.790000   14.770000   17.030000
  Q      7.490000   15.240000   17.090000
  Q      9.880000    0.840000   14.700000
  Q      9.290000   -0.550000   14.490000
  Q      9.850000    0.050000   14.390000
  Q      7.540000   17.740000   19.480000
  Q      7.750000   16.700000   18.420000
  Q      7.990000   17.280000   18.970000
  Q     14.220000   11.540000   17.260000
  Q     13.300000   11.840000   18.510000
  Q     13.520000   11.870000   17.680000
  Q     16.160000    0.970000    7.470000
  Q     15.120000    0.860000    8.450000
  Q     15.500000    0.640000    7.760000
  Q     17.650000   18.120000   10.100000
  Q     18.780000   17.750000   11.030000
  Q     18.420000   18.140000   10.400000
  Q      7.110000   20.090000   12.630000
  Q      5.550000   20.400000   12.690000
  Q      6.340000   20.310000   12.330000
  Q      6.180000    3.750000   11.330000
  Q      7.520000    4.340000   10.780000
  Q      7.010000    3.850000   11.250000
  Q     12.640000   15.250000   19.780000
  Q     11.300000   14.790000   20.410000
  Q     11.850000   14.930000   19.780000
  Q      9.870000   16.920000    0.370000
  Q      9.840000   18.380000    1.120000
  Q     10.030000   17.520000    0.990000
  Q      3.960000   17.550000   14.600000
  Q      3.890000   16.300000   13.670000
  Q      4.280000   16.930000   14.080000
  Q      3.880000    8.100000   10.160000
  Q      5.260000    7.230000    9.890000
  Q      4.650000    7.680000   10.340000
  Q      9.560000   22.270000   11.160000
  Q      9.850000   21.610000   12.470000
  Q      9.890000   21.660000   11.660000
  Q     14.150000   11.360000    2.590000
  Q     13.940000   12.560000    3.560000
  Q     14.390000   11.900000    3.240000
  Q     14.430000    4.890000    5.260000
  Q     15.310000    5.690000    6.220000
  Q     14.590000    5.450000    5.880000
  Q     13.050000   17.850000   17.110000
  Q     14.430000   18.130000   16.460000
  Q     13.580000   18.150000   16.530000
  Q      2.900000    7.410000    5.440000
  Q      2.350000    8.370000    6.640000
  Q      2.440000    7.640000    6.120000
  Q      6.220000   12.450000   17.600000
  Q      5.070000   13.500000   17.510000
  Q      5.500000   12.820000   17.830000
  Q      1.920000    5.760000   11.570000
  Q      3.010000    6.390000   10.510000
  Q      2.340000    5.860000   10.820000
  Q     11.700000    2.120000    3.230000
  Q     11.510000    2.110000    4.810000
  Q     11.630000    2.440000    4.000000
  Q     20.020000   16.710000   13.010000
  Q     18.990000   16.010000   12.030000
  Q     19.370000   16.640000   12.470000
  Q      9.850000   17.370000   13.140000
  Q     11.310000   17.630000   12.800000
  Q     10.480000   17.760000   12.780000
  Q     10.700000    3.960000    5.980000
  Q     11.520000    3.100000    7.040000
  Q     10.970000    3.700000    6.760000
  Q      7.480000   17.960000    5.200000
  Q      6.990000   17.430000    3.730000
  Q      6.970000   17.930000    4.450000
  Q      0.160000   16.000000   10.690000
  Q      1.650000   16.190000   10.340000
  Q      0.950000   16.350000   10.780000
  Q     15.090000    9.330000   19.980000
  Q     14.780000    8.640000   21.290000
  Q     15.070000    8.690000   20.520000
  Q      9.350000   20.260000   10.360000
  Q      9.320000   18.860000    9.630000
  Q      9.410000   19.720000    9.670000
  Q     16.230000   19.050000   12.960000
  Q     17.600000   18.470000   13.120000
  Q     16.980000   18.990000   13.320000
  Q     15.070000    6.540000   18.060000
  Q     15.700000    7.670000   18.860000
  Q     15.700000    7.070000   18.260000
  Q      5.380000    5.800000    7.950000
  Q      5.360000    4.920000    9.120000
  Q      5.710000    5.520000    8.650000
  Q     17.490000    6.390000    3.170000
  Q     16.100000    6.700000    3.410000
  Q     16.730000    6.190000    3.420000
  Q      7.520000    8.300000    4.110000
  Q      7.200000    9.940000    4.240000
  Q      7.660000    9.180000    4.240000
  Q      3.680000    3.800000   14.240000
  Q      3.610000    4.360000   15.780000
  Q      3.730000    4.380000   14.890000
  Q      5.280000   13.720000    6.460000
  Q      4.970000   14.640000    5.300000
  Q      4.960000   13.920000    5.710000
  Q      1.400000   11.840000   12.350000
  Q      2.670000   11.520000   11.640000
  Q      2.020000   11.370000   12.100000
  Q     14.850000    3.560000    8.810000
  Q     14.460000    4.340000    7.530000
  Q     14.510000    3.640000    8.000000
  Q     17.650000    3.730000    8.090000
  Q     17.640000    5.110000    8.910000
  Q     17.760000    4.580000    8.250000
  Q     15.260000   13.830000   16.750000
  Q     16.600000   14.030000   16.020000
  Q     16.050000   13.650000   16.530000
  Q      2.470000   12.180000    4.410000
  Q      3.210000   12.520000    5.750000
  Q      2.590000   12.200000    5.280000
  Q     15.470000   16.380000    2.110000
  Q     15.630000   15.260000    1.140000
  Q     15.280000   15.960000    1.440000
  Q      5.250000    8.770000    7.180000
  Q      4.920000   10.040000    7.880000
  Q      4.770000    9.370000    7.400000
  Q     12.210000    2.700000   13.120000
  Q     12.870000    3.730000   13.830000
  Q     12.200000    3.360000   13.580000
  Q      5.140000   16.730000   17.820000
  Q      5.660000   18.030000   18.540000
  Q      5.280000   17.570000   17.920000
  Q     18.200000    1.930000   13.790000
  Q     17.590000    3.240000   13.880000
  Q     18.030000    2.650000   13.500000
  Q      9.050000   14.660000    5.280000
  Q      9.860000   14.310000    4.020000
  Q      9.230000   14.630000    4.460000
  Q     16.010000    7.230000    8.810000
  Q     15.220000    8.500000    8.970000
  Q     15.660000    7.940000    8.510000
  Q     16.640000   12.480000    6.390000
  Q     16.280000   12.570000    7.930000
  Q     16.500000   12.880000    7.130000
  Q     10.540000    9.610000   22.110000
  Q     11.110000    9.010000   20.840000
  Q     10.930000    9.640000   21.350000
  Q      5.270000    8.750000    1.660000
  Q      4.850000    9.490000    3.050000
  Q      4.830000    8.930000    2.370000
  Q     10.270000    2.020000   18.870000
  Q     10.080000    3.470000   18.600000
  Q     10.440000    2.840000   18.980000
  Q     16.920000   17.520000   17.080000
  Q     17.040000   18.170000   15.750000
  Q     16.600000   17.940000   16.420000
  Q      6.550000    5.490000   19.440000
  Q      5.300000    5.500000   20.340000
  Q      5.760000    5.690000   19.640000
  Q      2.200000    9.270000    8.920000
  Q      1.360000    8.390000    9.960000
  Q      2.050000    8.720000    9.560000
  Q     12.010000    1.160000    7.230000
  Q     13.330000    2.040000    6.910000
  Q     12.570000    1.630000    6.770000
  Q     18.750000    7.610000    5.900000
  Q     20.200000    7.160000    6.090000
  Q     19.550000    7.700000    6.140000
  Q      9.290000    8.520000    2.020000
  Q      9.550000    7.210000    1.150000
  Q      9.310000    8.030000    1.310000
  Q      9.810000    1.270000    8.790000
  Q     10.270000   -0.120000    8.280000
  Q     10.070000    0.690000    8.250000
  Q      6.860000    5.460000   14.940000
  Q      5.450000    5.580000   15.090000
  Q      6.190000    5.720000   15.300000
  Q      3.060000    6.380000   14.060000
  Q      3.210000    7.910000   14.560000
  Q      2.840000    7.220000   14.160000
  Q      7.220000   13.550000    2.150000
  Q      7.320000   12.430000    1.100000
  Q      7.410000   12.800000    1.870000
  Q      7.150000    7.790000    8.090000
  Q      7.750000    8.450000    6.840000
  Q      7.290000    7.890000    7.260000
  Q     11.940000   17.160000    4.310000
  Q     10.750000   17.670000    3.520000
  Q     11.420000   17.760000    4.010000
  Q     13.720000   19.910000    8.240000
  Q     13.520000   21.510000    8.390000
  Q     13.300000   20.670000    8.260000
  Q     14.300000   19.670000    2.910000
  Q     13.190000   18.680000    3.380000
  Q     13.850000   19.180000    3.460000
  Q      5.700000   17.850000    8.000000
  Q      6.410000   18.810000    8.790000
  Q      6.410000   18.180000    8.240000
  Q      4.660000   13.110000   14.970000
  Q      4.790000   14.410000   14.120000
  Q      4.940000   13.930000   14.810000
  Q     18.760000   11.290000   13.860000
  Q     18.090000   10.620000   15.080000
  Q     18.220000   11.230000   14.510000
  Q      6.180000    3.530000   16.850000
  Q      6.960000    2.230000   16.600000
  Q      6.820000    2.980000   16.930000
  Q     21.180000   14.870000    9.060000
  Q     19.800000   14.900000    9.500000
  Q     20.610000   14.840000    9.630000
  Q      9.990000    8.440000    6.300000
  Q      9.300000    7.060000    6.440000
  Q      9.880000    7.630000    6.180000
  Q     14.530000    8.460000    4.540000
  Q     14.370000    6.820000    4.750000
  Q     14.410000    7.590000    4.340000
  Q     13.360000    3.320000    4.190000
  Q     14.160000    4.130000    3.150000
  Q     14.060000    3.650000    3.820000
  Q      3.210000   11.230000   13.550000
  Q      4.080000   10.620000   14.790000
  Q      3.660000   11.240000   14.290000
  Q     17.770000   18.340000    7.220000
  Q     18.780000   17.500000    6.590000
  Q     18.040000   17.660000    6.880000
  Q     14.130000   19.790000   12.170000
  Q     15.030000   18.800000   11.290000
  Q     14.750000   19.180000   12.020000
  Q     13.380000    6.960000    1.320000
  Q     14.430000    7.690000    2.250000
  Q     13.940000    7.560000    1.540000
  Q     12.950000    5.710000   19.050000
  Q     11.950000    6.380000   19.960000
  Q     12.510000    5.820000   19.770000
  Q     20.210000    9.170000   15.250000
  Q     19.790000    8.990000   16.780000
  Q     19.730000    8.890000   15.910000
  Q      2.030000   10.910000    6.640000
  Q      0.840000   11.080000    7.460000
  Q      1.610000   10.870000    7.370000
  Q      7.630000   12.960000    7.410000
  Q      7.330000   14.170000    8.190000
  Q      7.150000   13.440000    7.870000
  Q     15.840000   20.260000    7.390000
  Q     15.770000   18.930000    6.550000
  Q     15.750000   19.420000    7.260000
  Q     13.880000   15.950000    9.620000
  Q     14.610000   15.340000    8.200000
  Q     14.530000   15.640000    9.070000
  Q     17.320000    1.830000   11.690000
  Q     17.050000    0.620000   10.810000
  Q     16.970000    1.390000   11.070000
  Q     21.000000    7.870000   11.850000
  Q     19.510000    8.060000   11.710000
  Q     20.220000    7.650000   11.660000
  Q     15.170000    4.300000   11.460000
  Q     15.800000    3.070000   10.570000
  Q     15.390000    3.830000   10.740000
  Q     15.450000   17.350000    9.610000
  Q     15.940000   18.730000    9.110000
  Q     15.800000   18.140000    9.700000
  Q     17.290000   13.860000   11.310000
  Q     18.600000   13.570000   11.980000
  Q     18.060000   14.060000   11.600000
  Q     19.390000    6.920000   14.440000
  Q     19.930000    6.400000   13.240000
  Q     19.400000    6.400000   13.840000
  Q     10.280000   11.460000   20.410000
  Q     10.140000   12.500000   19.210000
  Q      9.890000   12.020000   19.890000
  Q      8.450000   11.540000   16.330000
  Q      8.600000   11.620000   17.890000
  Q      8.210000   11.700000   17.150000
  Q      9.810000    7.200000   20.320000
  Q     10.280000    7.900000   19.050000
  Q     10.390000    7.520000   19.800000
  Q     12.470000    2.640000   18.800000
  Q     13.990000    2.190000   19.260000
  Q     13.310000    2.290000   18.710000
  Q      4.490000   11.270000   18.630000
  Q      3.830000   10.810000   19.850000
  Q      4.180000   10.710000   19.120000
  Q      3.910000   15.040000   16.400000
  Q      3.250000   15.490000   17.730000
  Q      3.850000   15.240000   17.220000
  Q     18.090000   15.900000    8.280000
  Q     17.780000   14.450000    7.920000
  Q     18.250000   15.090000    8.110000
  Q      8.120000   11.920000   20.650000
  Q      6.710000   11.670000   20.570000
  Q      7.330000   12.020000   20.920000
  Q      9.240000   19.280000    6.570000
  Q      8.100000   18.400000    7.300000
  Q      8.790000   18.580000    6.770000
  Q     15.700000   13.070000    2.370000
  Q     16.790000   13.980000    2.520000
  Q     16.330000   13.490000    2.070000
  Q      7.920000    4.860000   12.750000
  Q      9.110000    5.040000   13.480000
  Q      8.310000    5.010000   13.430000
  Q      4.630000   13.370000   19.550000
  Q      4.470000   13.010000   20.990000
  Q      4.210000   13.320000   20.280000
  Q      6.320000   17.490000   15.660000
  Q      7.300000   17.040000   14.690000
  Q      7.070000   17.290000   15.440000
  Q      7.130000   12.140000    3.710000
  Q      6.040000   12.270000    4.890000
  Q      6.690000   11.940000    4.450000
  Q     17.590000    8.290000    8.740000
  Q     18.870000    8.080000    7.890000
  Q     18.430000    8.340000    8.580000
  Q      6.240000   20.440000   10.350000
  Q      7.330000   20.730000    9.220000
  Q      6.530000   20.680000    9.550000
  Q      6.840000    7.930000   17.880000
  Q      6.760000    6.900000   16.660000
  Q      7.130000    7.370000   17.290000
  Q      2.360000   17.280000    7.170000
  Q      3.120000   16.510000    6.120000
  Q      2.570000   16.590000    6.780000
  Q     15.410000   16.360000    4.360000
  Q     15.120000   17.860000    4.060000
  Q     15.460000   17.070000    3.940000
  Q     19.580000   11.360000    8.760000
  Q     19.150000   10.050000    9.590000
  Q     19.250000   10.920000    9.440000
  Q     13.000000    1.550000   10.390000
  Q     13.450000    2.230000    9.290000
  Q     13.350000    1.540000    9.650000
  Q     15.370000   10.190000    6.150000
  Q     15.090000    8.910000    6.940000
  Q     14.920000    9.530000    6.370000
  Q     17.190000    8.250000   15.480000
  Q     16.260000    8.000000   16.640000
  Q     16.510000    8.350000   15.960000
  Q     19.670000    4.660000   11.260000
  Q     19.510000    3.380000   12.100000
  Q     19.900000    3.910000   11.550000
  Q     13.420000    0.970000   12.750000
  Q     12.140000    0.480000   12.090000
  Q     12.670000    1.050000   12.330000
  Q      2.630000   12.190000    8.860000
  Q      3.950000   12.060000    9.670000
  Q      3.260000   12.470000    9.380000
  Q     13.410000   13.200000   20.140000
  Q     13.560000   12.070000   21.280000
  Q     13.470000   12.430000   20.470000
  Q     12.160000   20.170000    6.600000
  Q     11.610000   19.280000    5.470000
  Q     11.680000   19.990000    5.920000
  Q      5.740000   17.950000   11.920000
  Q      6.550000   17.760000   10.540000
  Q      5.940000   17.590000   11.140000
  Q     17.050000   13.390000   19.600000
  Q     17.010000   13.610000   18.180000
  Q     17.310000   13.740000   18.910000
  Q      4.450000    3.190000   10.080000
  Q      3.550000    4.260000   10.670000
  Q      4.290000    3.860000   10.540000
  Q      6.950000    2.010000   12.410000
  Q      6.780000    0.530000   12.170000
  Q      7.020000    1.200000   12.620000
  Q      7.180000   16.200000    1.950000
  Q      7.830000   15.520000    3.140000
  Q      7.220000   15.680000    2.590000
  Q      3.920000   10.860000    4.810000
  Q      4.520000    9.780000    5.620000
  Q      4.320000   10.160000    4.910000
  Q     20.550000   12.260000   12.180000
  Q     19.760000   11.520000   11.130000
  Q     19.940000   11.760000   11.910000
  Q     12.140000   18.490000   10.220000
  Q     11.820000   17.660000    9.170000
  Q     12.180000   17.790000    9.820000
  Q     17.400000    6.930000   10.570000
  Q     16.450000    5.780000   10.780000
  Q     16.980000    6.250000   10.350000
  Q     13.800000   15.730000    6.010000
  Q     12.970000   15.300000    4.740000
  Q     13.110000   15.670000    5.500000
  Q     12.580000    7.730000    4.000000
  Q     11.260000    7.250000    4.510000
  Q     11.760000    7.530000    3.940000
  Q      1.170000    9.330000   12.030000
  Q      1.390000    8.190000   13.070000
  Q      0.960000    8.640000   12.520000
  Q     11.550000   16.440000   18.420000
  Q     11.390000   17.900000   18.620000
  Q     11.460000   17.200000   18.140000
  Q      1.410000   12.280000   16.620000
  Q      2.670000   12.160000   15.670000
  Q      2.080000   12.570000   16.140000
  Q      3.960000   16.320000    4.240000
  Q      5.180000   17.280000    4.800000
  Q      4.470000   16.750000    4.810000
  Q      5.310000    9.120000   19.030000
  Q      5.770000    7.650000   19.560000
  Q      5.850000    8.480000   19.290000
  Q      3.250000   15.760000    8.470000
  Q      3.360000   14.440000    9.400000
  Q      3.270000   15.290000    9.230000
  Q      8.070000   19.010000   17.100000
  Q      8.920000   20.250000   17.270000
  Q      8.260000   19.820000   17.000000
  Q      6.490000    6.400000    3.660000
  Q      6.880000    6.810000    5.110000
  Q      7.020000    6.590000    4.300000
  Q      9.560000   12.740000    2.170000
  Q     10.340000   11.490000    2.670000
  Q     10.260000   12.310000    2.390000
  Q     18.650000    5.020000   14.910000
  Q     17.830000    4.800000   16.250000
  Q     18.130000    4.630000   15.480000
  Q      3.570000   15.300000    1.920000
  Q      5.030000   15.180000    2.660000
  Q      4.130000   15.110000    2.550000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.558665   22.846789   19.445282
   1 H     1.0000    0     1.008   17.763426   23.753858   20.087789
   2 H     1.0000    0     1.008   19.294104   20.843679   18.821672
   3 C     6.0000    0    12.011   21.580672   23.149145   21.410597
   4 H     1.0000    0     1.008   23.413707   22.790097   20.673604
   5 H     1.0000    0     1.008   21.391700   25.095563   22.109796
   6 C     6.0000    0    12.011   20.919268   21.372803   23.583782
   7 H     1.0000    0     1.008   19.010645   21.788542   24.245186
   8 H     1.0000    0     1.008   22.260974   21.675159   25.208947
   9 C     6.0000    0    12.011   20.768090   18.594905   22.903481
  10 H     1.0000    0     1.008   19.067337   18.424830   21.618467
  11 H     1.0000    0     1.008   20.295659   17.347686   24.547542
  12 O     8.0000    0    15.999   22.979070   17.479967   21.694056
  13 H     1.0000    0     1.008   22.279871   16.081569   20.786987
  14 O     8.0000    0    15.999   20.427940   24.453056   17.461069
  15 H     1.0000    0     1.008   20.994857   23.451501   15.968186
  16 O     8.0000    0    15.999   27.249851   24.604234   25.114460
  17 H     1.0000    0     1.008   28.270303   23.961727   26.475063
  18 H     1.0000    0     1.008   25.889248   25.624686   25.964837
  19 O     8.0000    0    15.999   20.598015   12.661165   19.917713
  20 H     1.0000    0     1.008   18.953953   11.905275   19.558665
  21 H     1.0000    0     1.008   21.353905   12.963521   18.330343
  22 O     8.0000    0    15.999   21.580672   13.133597   29.536419
  23 H     1.0000    0     1.008   20.541323   14.210741   30.670255
  24 H     1.0000    0     1.008   20.711398   12.963521   27.949050
  25 O     8.0000    0    15.999   24.037316   28.005741   27.136467
  26 H     1.0000    0     1.008   22.298768   27.495515   26.607344
  27 H     1.0000    0     1.008   24.056214   29.819878   26.947495
  28 O     8.0000    0    15.999   13.058008   22.582227   22.279871
  29 H     1.0000    0     1.008   13.587131   23.697166   23.602679
  30 H     1.0000    0     1.008   12.377706   23.678268   20.994857
  31 O     8.0000    0    15.999   17.120919   28.648248   15.968186
  32 H     1.0000    0     1.008   18.141371   27.193159   16.554001
  33 H     1.0000    0     1.008   18.311446   29.687598   15.136706
  34 O     8.0000    0    15.999   18.424830   19.369693   14.040665
  35 H     1.0000    0     1.008   17.687837   20.994857   13.511542
  36 H     1.0000    0     1.008   20.276761   19.558665   13.927282
  37 O     8.0000    0    15.999   29.498625   25.832556   20.843679
  38 H     1.0000    0     1.008   28.515967   25.681378   22.449946
  39 H     1.0000    0     1.008   28.572659   26.853008   19.596460
  40 O     8.0000    0    15.999   26.588447   19.275207   18.387035
  41 H     1.0000    0     1.008   28.194714   20.163378   18.519316
  42 H     1.0000    0     1.008   26.040426   18.821672   20.087789
  43 O     8.0000    0    15.999   25.038871   17.517761   27.949050
  44 H     1.0000    0     1.008   26.588447   17.952398   28.875015
  45 H     1.0000    0     1.008   24.301878   16.176056   28.893913
  46 O     8.0000    0    15.999   14.135151   25.719173   26.607344
  47 H     1.0000    0     1.008   12.528884   26.304988   27.325440
  48 H     1.0000    0     1.008   15.552446   26.248296   27.627796
  49 O     8.0000    0    15.999   22.941275   12.982419   14.758761
  50 H     1.0000    0     1.008   21.599570   13.360364   13.473747
  51 H     1.0000    0     1.008   24.377467   12.339912   13.889487
  52 O     8.0000    0    15.999   29.007296   20.730296   29.687598
  53 H     1.0000    0     1.008   30.367899   21.920823   30.141132
  54 H     1.0000    0     1.008   29.782084   19.142926   29.309652
  55 O     8.0000    0    15.999   20.314556   32.333214   28.704940
  56 H     1.0000    0     1.008   21.259419   32.522187   30.178926
  57 H     1.0000    0     1.008   21.013755   33.542639   27.571104
  58 O     8.0000    0    15.999   10.676953   27.306543   20.484631
  59 H     1.0000    0     1.008   11.054898   29.045091   20.692501
  60 H     1.0000    0     1.008    9.883268   27.060878   18.802775
  61 O     8.0000    0    15.999   22.128693    7.048678   18.424830
  62 H     1.0000    0     1.008   22.582227    8.314795   19.766535
  63 H     1.0000    0     1.008   22.223179    7.936850   16.913049
  64 O     8.0000    0    15.999   22.090899   22.922378    9.524220
  65 H     1.0000    0     1.008   23.262529   22.714508   10.922617
  66 H     1.0000    0     1.008   21.505083   21.221624    9.165172
  67 O     8.0000    0    15.999   10.393494   21.372803   17.328789
  68 H     1.0000    0     1.008   11.489535   22.790097   16.818563
  69 H     1.0000    0     1.008   11.659610   20.201172   17.914604
  70 O     8.0000    0    15.999   20.541323   20.635809   29.933262
  71 H     1.0000    0     1.008   21.901926   21.542878   30.632461
  72 H     1.0000    0     1.008   21.467289   19.879919   28.572659
  73 O     8.0000    0    15.999   18.897261   27.230954   28.100228
  74 H     1.0000    0     1.008   19.331898   29.082885   28.478173
  75 H     1.0000    0     1.008   18.991748   26.097118   29.536419
  76 O     8.0000    0    15.999   20.711398   11.357254   24.944385
  77 H     1.0000    0     1.008   20.692501   11.735199   23.092453
  78 H     1.0000    0     1.008   21.769645    9.864370   24.868796
  79 O     8.0000    0    15.999   11.602918   17.895706   24.018419
  80 H     1.0000    0     1.008   10.469083   17.234302   22.733405
  81 H     1.0000    0     1.008   12.037555   19.596460   23.489296
  82 O     8.0000    0    15.999   23.640474   20.409042   14.210741
  83 H     1.0000    0     1.008   24.528645   20.201172   15.760316
  84 H     1.0000    0     1.008   24.717618   19.369693   13.228083
  85 O     8.0000    0    15.999   18.764981   16.289439   32.956824
  86 H     1.0000    0     1.008   19.350796   17.895706   32.219831
  87 H     1.0000    0     1.008   17.007535   16.043775   32.352111
  88 O     8.0000    0    15.999   27.438823   14.928836   23.621577
  89 H     1.0000    0     1.008   26.418371   15.760316   22.336563
  90 H     1.0000    0     1.008   27.041981   15.968186   25.133358
  91 O     8.0000    0    15.999   15.155604   17.687837   17.914604
  92 H     1.0000    0     1.008   15.514652   16.705179   19.331898
  93 H     1.0000    0     1.008   16.667385   17.650042   16.761871
  94 O     8.0000    0    15.999   26.040426   27.476618   31.917474
  95 H     1.0000    0     1.008   25.303433   25.908145   32.522187
  96 H     1.0000    0     1.008   25.114460   27.797871   30.292310
  97 O     8.0000    0    15.999   25.246741   10.506877   32.881235
  98 H     1.0000    0     1.008   25.057769    8.730535   32.654468
  99 H     1.0000    0     1.008   23.886138   11.206076   31.879680
 100 O     8.0000    0    15.999   17.007535   23.791652   11.659610
 101 H     1.0000    0     1.008   16.062672   23.659371   10.147829
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 103 O     8.0000    0    15.999   24.679823   33.315872   26.040426
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 105 H     1.0000    0     1.008   24.736515   34.109557   27.741180
 106 O     8.0000    0    15.999   16.742974    9.732090   17.706734
 107 H     1.0000    0     1.008   15.325679   10.639158   17.007535
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 133 Q     0.6645    0     0.000   31.010406   22.941275   19.350796
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 139 Q     0.6645    0     0.000   27.382132   31.180481   37.227605
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 235 Q     0.6645    0     0.000    7.483315   33.164694   27.590002
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 241 Q     0.6645    0     0.000   18.065782   42.084201   21.089344
 242 Q     0.6645    0     0.000   18.613802   40.836982   23.564885
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 251 Q     0.6645    0     0.000   27.268748   34.260735   31.104892
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 253 Q     0.6645    0     0.000    5.480206   14.002871   10.280110
 254 Q     0.6645    0     0.000    4.440856   15.817008   12.547782
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 256 Q     0.6645    0     0.000   11.754097   23.527090   33.259180
 257 Q     0.6645    0     0.000    9.580911   25.511303   33.089105
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 259 Q     0.6645    0     0.000    3.628274   10.884823   21.864131
 260 Q     0.6645    0     0.000    5.688076   12.075350   19.861022
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 263 Q     0.6645    0     0.000   21.750748    3.987322    9.089583
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 281 Q     0.6645    0     0.000   27.930152   16.327234   40.232269
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 286 Q     0.6645    0     0.000   30.670255   35.999283   24.490851
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 344 Q     0.6645    0     0.000   30.764741   23.753858   14.985528
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 347 Q     0.6645    0     0.000   20.994857   17.026432   39.381893
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 398 Q     0.6645    0     0.000   12.113145   35.545749   16.610693
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 433 Q     0.6645    0     0.000   24.471953   10.790336   35.999283
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 478 Q     0.6645    0     0.000   23.564885    4.988877   35.526851
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 485 Q     0.6645    0     0.000    6.141610   29.271858   33.504844
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 488 Q     0.6645    0     0.000   33.599331   27.306543   14.966631
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 491 Q     0.6645    0     0.000   12.680062   22.053104   38.871667
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 494 Q     0.6645    0     0.000   15.306782   34.770961   13.795001
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 496 Q     0.6645    0     0.000   29.668700   24.698721    4.478651
 497 Q     0.6645    0     0.000   31.728502   26.418371    4.762110
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 499 Q     0.6645    0     0.000   14.966631    9.184069   24.094008
 500 Q     0.6645    0     0.000   17.215405    9.524220   25.473508
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 502 Q     0.6645    0     0.000    8.749432   25.265638   36.944146
 503 Q     0.6645    0     0.000    8.447076   24.585337   39.665352
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 505 Q     0.6645    0     0.000   11.943069   33.051310   29.593111
 506 Q     0.6645    0     0.000   13.795001   32.200933   27.760077
 507 Q    -1.3290    0     0.000   13.360364   32.673365   29.177372
 508 Q     0.6645    0     0.000   13.473747   22.941275    7.010884
 509 Q     0.6645    0     0.000   11.413946   23.186940    9.240761
 510 Q    -1.3290    0     0.000   12.642268   22.563330    8.409281
 511 Q     0.6645    0     0.000   33.240283   15.665830   16.516206
 512 Q     0.6645    0     0.000   35.659132   15.268987   14.909939
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 514 Q     0.6645    0     0.000   11.791891   38.626002   19.558665
 515 Q     0.6645    0     0.000   13.851693   39.174023   17.423275
 516 Q    -1.3290    0     0.000   12.339912   39.079536   18.046885
 517 Q     0.6645    0     0.000   12.925727   14.985528   33.788303
 518 Q     0.6645    0     0.000   12.774549   13.039110   31.482837
 519 Q    -1.3290    0     0.000   13.473747   13.927282   32.673365
 520 Q     0.6645    0     0.000    4.459754   32.654468   13.549336
 521 Q     0.6645    0     0.000    5.895946   31.199378   11.565124
 522 Q    -1.3290    0     0.000    4.856596   31.350557   12.812343
 523 Q     0.6645    0     0.000   29.120680   30.915920    8.239206
 524 Q     0.6645    0     0.000   28.572659   33.750509    7.672288
 525 Q    -1.3290    0     0.000   29.215166   32.257625    7.445521
 526 Q     0.6645    0     0.000   37.000838   21.467289   16.554001
 527 Q     0.6645    0     0.000   36.188255   18.991748   18.122474
 528 Q    -1.3290    0     0.000   36.377228   20.635809   17.839015
 529 Q     0.6645    0     0.000   24.566440    2.929076   19.634255
 530 Q     0.6645    0     0.000   25.416817    4.214089   17.555556
 531 Q    -1.3290    0     0.000   25.227844    2.910178   18.235857
 532 Q     0.6645    0     0.000   29.045091   19.256309   11.621816
 533 Q     0.6645    0     0.000   28.515967   16.837460   13.114699
 534 Q    -1.3290    0     0.000   28.194714   18.009090   12.037555
 535 Q     0.6645    0     0.000   32.484392   15.590241   29.252961
 536 Q     0.6645    0     0.000   30.726947   15.117809   31.445043
 537 Q    -1.3290    0     0.000   31.199378   15.779213   30.160029
 538 Q     0.6645    0     0.000   37.170913    8.806124   21.278316
 539 Q     0.6645    0     0.000   36.868557    6.387274   22.865686
 540 Q    -1.3290    0     0.000   37.605550    7.388829   21.826337
 541 Q     0.6645    0     0.000   25.360125    1.833034   24.094008
 542 Q     0.6645    0     0.000   22.941275    0.907069   22.846789
 543 Q    -1.3290    0     0.000   23.942830    1.984212   23.300323
 544 Q     0.6645    0     0.000    4.969980   23.035762   16.742974
 545 Q     0.6645    0     0.000    7.464418   22.790097   18.273652
 546 Q    -1.3290    0     0.000    6.160507   23.564885   17.725631
 547 Q     0.6645    0     0.000   25.341227   24.944385   38.059084
 548 Q     0.6645    0     0.000   25.624686   22.808994   40.213372
 549 Q    -1.3290    0     0.000   25.454611   23.489296   38.682694
 550 Q     0.6645    0     0.000   22.979070   38.115776   12.472192
 551 Q     0.6645    0     0.000   21.939720   36.433920   10.336802
 552 Q    -1.3290    0     0.000   22.072001   37.775625   11.187179
 553 Q     0.6645    0     0.000   10.847028   33.920584   22.525536
 554 Q     0.6645    0     0.000   12.377706   33.561536   19.917713
 555 Q    -1.3290    0     0.000   11.224973   33.240283   21.051549
 556 Q     0.6645    0     0.000   32.219831   25.303433   37.038632
 557 Q     0.6645    0     0.000   32.144242   25.719173   34.355221
 558 Q    -1.3290    0     0.000   32.711159   25.964837   35.734721
 559 Q     0.6645    0     0.000    8.409281    6.028226   19.048439
 560 Q     0.6645    0     0.000    6.708528    8.050233   20.163378
 561 Q    -1.3290    0     0.000    8.106925    7.294343   19.917713
 562 Q     0.6645    0     0.000   13.133597    3.798350   23.451501
 563 Q     0.6645    0     0.000   12.812343    1.001555   22.997967
 564 Q    -1.3290    0     0.000   13.265877    2.267671   23.848344
 565 Q     0.6645    0     0.000   13.568234   30.613563    3.684966
 566 Q     0.6645    0     0.000   14.796556   29.328550    5.933740
 567 Q    -1.3290    0     0.000   13.643823   29.630906    4.894391
 568 Q     0.6645    0     0.000    7.407726   20.522426    9.089583
 569 Q     0.6645    0     0.000    8.541562   18.481522   10.620261
 570 Q    -1.3290    0     0.000    8.163617   19.199618    9.278555
 571 Q     0.6645    0     0.000   38.833872   23.168042   23.016864
 572 Q     0.6645    0     0.000   37.340988   21.769645   21.032652
 573 Q    -1.3290    0     0.000   37.681139   22.223179   22.506638
 574 Q     0.6645    0     0.000   22.941275   34.941036   19.313001
 575 Q     0.6645    0     0.000   22.336563   33.372564   17.328789
 576 Q    -1.3290    0     0.000   23.016864   33.618228   18.557111
 577 Q     0.6645    0     0.000   32.881235   13.095802   19.974405
 578 Q     0.6645    0     0.000   31.085995   10.922617   20.371248
 579 Q    -1.3290    0     0.000   32.087550   11.810788   19.558665
 580 Q     0.6645    0     0.000   26.078221   29.725392   11.357254
 581 Q     0.6645    0     0.000   24.509748   28.912810    8.957302
 582 Q    -1.3290    0     0.000   24.774310   29.612009   10.393494
 583 Q     0.6645    0     0.000   23.772755   14.607583    7.558905
 584 Q     0.6645    0     0.000   21.278316   13.700514    8.522665
 585 Q    -1.3290    0     0.000   22.223179   14.229638    7.445521
 586 Q     0.6645    0     0.000    2.210980   17.631145   22.733405
 587 Q     0.6645    0     0.000    2.626719   15.476857   24.698721
 588 Q    -1.3290    0     0.000    1.814137   16.327234   23.659371
 589 Q     0.6645    0     0.000   21.826337   31.067098   34.808755
 590 Q     0.6645    0     0.000   21.523981   33.826098   35.186701
 591 Q    -1.3290    0     0.000   21.656261   32.503290   34.279632
 592 Q     0.6645    0     0.000    2.664514   23.205837   31.407248
 593 Q     0.6645    0     0.000    5.045569   22.979070   29.612009
 594 Q    -1.3290    0     0.000    3.930630   23.753858   30.500180
 595 Q     0.6645    0     0.000    7.483315   30.840331    8.012439
 596 Q     0.6645    0     0.000    9.788781   32.654468    9.070685
 597 Q    -1.3290    0     0.000    8.447076   31.652913    9.089583
 598 Q     0.6645    0     0.000   10.034446   17.234302   35.961488
 599 Q     0.6645    0     0.000   10.903720   14.456405   36.963043
 600 Q    -1.3290    0     0.000   11.054898   16.024878   36.452817
 601 Q     0.6645    0     0.000    6.141610   29.782084   16.005980
 602 Q     0.6645    0     0.000    6.349480   27.287645   17.763426
 603 Q    -1.3290    0     0.000    6.179404   28.893913   17.442172
 604 Q     0.6645    0     0.000   15.250090   35.923694   32.314317
 605 Q     0.6645    0     0.000   16.856357   38.266954   32.635570
 606 Q    -1.3290    0     0.000   15.609138   37.454372   32.125344
 607 Q     0.6645    0     0.000   12.264323   12.094247    6.916398
 608 Q     0.6645    0     0.000   13.001316   12.869035    9.656501
 609 Q    -1.3290    0     0.000   13.265877   12.453295    8.125822
 610 Q     0.6645    0     0.000   18.065782   24.075111    4.100706
 611 Q     0.6645    0     0.000   19.539768   21.712953    5.045569
 612 Q    -1.3290    0     0.000   19.388590   23.262529    4.516445
 613 Q     0.6645    0     0.000   35.243392    9.486425   28.175817
 614 Q     0.6645    0     0.000   33.693817    9.070685   30.708050
 615 Q    -1.3290    0     0.000   34.260735    8.749432   29.252961
 616 Q     0.6645    0     0.000    6.746322   28.912810    3.628274
 617 Q     0.6645    0     0.000    9.505322   28.686043    5.026672
 618 Q    -1.3290    0     0.000    7.804569   28.553762    4.818802

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.117362966990     0.00000000     0.00000000
 H      1   2   0     1.118972743189   112.97358644     0.00000000
 C      1   2   3     1.500699836743   110.45852897   232.00600535
 H      4   1   2     1.062591172559   112.17608110   196.31209328
 H      4   1   2     1.098999545041   105.56678432   318.52337119
 C      4   1   2     1.525975098093   107.04081471    72.98481489
 H      7   4   1     1.091329464461   109.25555601   304.61698073
 H      7   4   1     1.126632149373   110.07430587   186.12511532
 C      7   4   1     1.515552704461   115.50436006    59.97059214
 H     10   7   4     1.131591799193   105.18092400   292.56185055
 H     10   7   4     1.120267825120   113.49977513   179.49645760
 O     10   7   4     1.458286665920   117.02126860    55.00120577
 H     13  10   7     0.956504051220   102.87884617   204.73448394
 O      1   2   3     1.427094951291   104.00871909   122.65819659
 H     15   1   2     0.997496867163   111.29583607   225.19681451
 O      9   7   4     3.061796858056   127.07132341   346.53761849
 H     17   9   7     0.962081077664   107.02769616   203.75514441
 H     17   9   7     1.006230589875    69.35389358   103.88728845
 O     14  13  10     2.068767749169   162.72278971   291.56812816
 H     20  14  13     0.976217188949   141.73626025    93.01236895
 H     20  14  13     0.944033897696    82.37321327   199.05919836
 O     12  10   7     3.522059056859   155.78915446   260.47877950
 H     23  12  10     0.993680028983    88.99967134   131.26175799
 H     23  12  10     0.961925153013    46.55629737   248.14662602
 O     19  17   9     1.712425180847   165.07965858   207.43853387
 H     26  19  17     0.998849337988   103.10423693   132.54056747
 H     26  19  17     0.965246082613   133.50050988     7.52172239
 O      2   1   3     2.816043323530   141.49386227    28.62782279
 H     29   2   1     0.957340064972    84.65779897   120.15840456
 H     29   2   1     0.963535157636    84.67103831   225.54132485
 O     15   1   2     2.935132024288   117.15154085   355.27472516
 H     32  15   1     0.990252493054     4.03983536   355.39713974
 H     32  15   1     0.944986772394    99.67417373   160.61944072
 O      3   1   2     2.687173235949   125.03322810    93.16213276
 H     35   3   1     0.984936546179    94.70290517   335.20308423
 H     35   3   1     0.986914383318    81.82735689    81.43641894
 O     17   9   7     2.635564455672   121.88188331   344.66033840
 H     38  17   9     0.999649938729    10.34668423    96.27196849
 H     38  17   9     0.983514107677   119.07123748    57.63333142
 O     13  10   7     2.759184662178   133.98249310   326.63192056
 H     41  13  10     0.973806962390   136.45299542    86.54857622
 H     41  13  10     0.975551126287    28.88283436   100.64568818
 O      9   7   4     3.017184117683   124.77328124   229.22895944
 H     44   9   7     0.982547708765   118.39778152   157.71857808
 H     44   9   7     0.951945376584   126.63047494   297.40993119
 O     30  29   2     1.938324018321   169.66005661   190.59076594
 H     47  30  29     0.981325634028   111.24989673   322.13283451
 H     47  30  29     0.965660395791   137.30515700   138.88957839
 O     22  20  14     2.068284313145   170.40222843   159.80676789
 H     50  22  20     1.003244735845   109.44588555    93.19898952
 H     50  22  20     0.951209756048   139.87807142   295.17826702
 O     45  44   9     1.996046091652   144.58803905   356.26221079
 H     53  45  44     0.986356933366   172.26500139   201.69492826
 H     53  45  44     0.955876561068    65.34228107   222.55307322
 O     28  26  19     2.560117184818   118.10163613   171.09317852
 H     56  28  26     0.931879820578    86.83787335    93.35554243
 H     56  28  26     0.952102935611    79.61468607   198.51165038
 O     31  29   2     2.137592103279   141.91772606   251.42727697
 H     59  31  29     0.947892398957   140.19992538    62.67599146
 H     59  31  29     0.992673158698   100.00632462   198.73664037
 O     21  20  14     3.128466077809    83.99314191   174.01213335
 H     62  21  20     1.005286028949    56.30629589    34.56834295
 H     62  21  20     0.929193198425    77.20263308   276.56167828
 O     37  35   3     3.085271462935   114.41526686   232.47065159
 H     65  37  35     0.971648084442    63.77327274   158.21874025
 H     65  37  35     0.970669871790    60.89052961   284.41824325
 O     31  29   2     2.520813360802   114.04340063   102.42762472
 H     68  31  29     0.985799168188    66.26591528   224.58343095
 H     68  31  29     0.964053940400    76.95586279   331.48720277
 O      9   7   4     2.716725970723   117.55493813   152.14907698
 H     71   9   7     0.941116358374    90.12997560   195.66852253
 H     71   9   7     0.958384056629    38.91352090    95.09020877
 O     49  47  30     1.861665920621   153.44600432    34.15497637
 H     74  49  47     1.026304048516   120.39492547   106.15985337
 H     74  49  47     0.969587541174    88.93658300   225.09144777
 O     25  23  12     1.802942040111   144.51042862   117.91887806
 H     77  25  23     1.000249968758   140.33335833   234.56031845
 H     77  25  23     0.969174906815   114.87817654    15.89565078
 O     29   2   1     2.754941015703   125.65424938     5.45673174
 H     80  29   2     0.972059668950   105.25024558   256.45745063
 H     80  29   2     0.970206163658     3.89089802   152.29784248
 O     37  35   3     1.842118345818   168.32490934   330.17117988
 H     83  37  35     0.951525091629   121.27993946    61.65924720
 H     83  37  35     0.947523086790   113.25337517   175.20534530
 O     24  23  12     1.886186629154   176.13353525   240.88718847
 H     86  24  23     0.985241087247    95.30133923    81.03000775
 H     86  24  23     0.992068546019   100.59331419   188.71404811
 O     43  41  13     2.878906042232   134.33668807   112.37834626
 H     89  43  41     0.973447481891    23.10867394   259.31408567
 H     89  43  41     0.993277403347    94.16326611   150.18377318
 O     70  68  31     2.278464395157   160.00048461   242.00545881
 H     92  70  68     0.932201694914   119.41319539   182.62674211
 H     92  70  68     1.006230589875   131.08215016    16.54612789
 O     26  19  17     2.757335670534    92.14830738   260.02946756
 H     95  26  19     0.971287804927   103.57469479   287.27690360
 H     95  26  19     1.004290794541     7.91292849   197.96686109
 O     23  12  10     2.971296013527   150.31549261    10.28153589
 H     98  23  12     0.952890339966   108.53861142   240.14784540
 H     98  23  12     0.967574286554     7.67419108   192.28398418
 O     36  35   3     1.811187455787   161.08749706   135.07201405
 H    101  36  35     0.945991543303   120.14359220    71.27661151
 H    101  36  35     0.963898334888   100.03482407   317.83524792
 O     28  26  19     1.939536026992   167.43616175     5.65052483
 H    104  28  26     0.970669871790   126.85508127   358.34301322
 H    104  28  26     0.993629709701   100.61187266   226.51860874
 O     21  20  14     1.910968340920   153.12945930   136.65354486
 H    107  21  20     0.964261375354   111.92699659   236.60460022
 H    107  21  20     0.968194195397   114.18184201   354.28462824
 Q     34  32  15     2.235531256771   153.30667295   202.35475701
 Q    110  34  32     1.564992012759    71.56420263   180.18006904
 Q    111 110  34     0.845340168216    23.58946481   309.84644332
 Q     99  98  23     3.974770433623   126.10012743    80.70293671
 Q    113  99  98     1.540584304736    51.08932624    64.58427186
 Q    114 113  99     0.844037913840    24.33298167   335.35151851
 Q     58  56  28     3.265608672208    90.28747561   157.30860428
 Q    116  58  56     1.542822089549    56.42903222   207.07450414
 Q    116  58  56     0.838391316749    80.66921409   205.61531573
 Q     66  65  37     6.491856437106   104.45640576   179.78490940
 Q    119  66  65     1.552224210609    74.30644422   228.71792987
 Q    119  66  65     0.808331615118    53.08564662   238.46204343
 Q     21  20  14     2.953472532461   117.54643516   306.95560119
 Q    122  21  20     1.475872623230   107.95730710    81.40897914
 Q    123 122  21     0.814739222083    25.55692566    35.43613573
 Q     24  23  12     4.280992875490    91.28908081   122.13541700
 Q    125  24  23     1.491743945857    11.35698266   258.17649170
 Q    126 125  24     0.814002456999    26.71111900    18.08621806
 Q    106 104  28     2.272729636362   136.71872045   208.75695983
 Q    128 106 104     1.550838482886   120.41724434    18.59825917
 Q    128 106 104     0.825893455598   120.48703403   352.51656277
 Q     32  15   1     1.902866259094   113.86317799    59.55714372
 Q    131  32  15     1.474957626510   143.90545857    26.35254358
 Q    132 131  32     0.805108688315    26.10096771   152.71402948
 Q     38  17   9     1.898683754605   110.38301381   286.18003151
 Q    134  38  17     1.582529620576   162.71334239   193.78142038
 Q    135 134  38     0.836361166004    24.72804110   252.17575858
 Q     54  53  55     4.204414346850   106.29654842   273.91951026
 Q    137  54  53     1.545768417325    73.33286226   292.34934454
 Q    137  54  53     0.836062198643    54.24450330   305.66203828
 Q     95  26  19     3.498828375328   139.29126883   148.95798932
 Q    140  95  26     1.518979920868    21.52774427   230.05258133
 Q    141 140  95     0.818168686763    26.33504685   262.48606701
 Q    109 107  21     4.352355683995   129.53373051   245.07384144
 Q    143 109 107     1.695553007134    82.61539509   204.65826317
 Q    144 143 109     0.891571646027    20.30144791   293.50292294
 Q    119  66  65     3.096336545016    60.41282292   123.58548786
 Q    146 119  66     1.457017501611    63.65719047    18.57153868
 Q    146 119  66     0.804735981549    74.05297355   352.98637882
 Q     67  65  37     2.666495827861   143.10318790   100.91381300
 Q    149  67  65     1.657317109065    68.47565271   150.81561145
 Q    150 149  67     0.893252483904    22.31864709   309.35909903
 Q     52  50  22     4.771006183186   158.97885537   308.79577874
 Q    152  52  50     1.652785527526    74.91200544   233.14413019
 Q    152  52  50     0.886848352313    63.23844509   253.36108141
 Q     76  74  49     2.847841287712   136.35770782   237.21991434
 Q    155  76  74     1.649333198599    53.45303428   112.80237624
 Q    155  76  74     0.894091717890    44.90309445   141.83246691
 Q     54  53  55     3.075662530253   137.12730313    83.53128556
 Q    158  54  53     1.588395416765   126.96493984    81.56434651
 Q    158  54  53     0.860581198958   125.29186571   109.63434544
 Q     62  21  20     2.195768658124    89.30186276   150.71356876
 Q    161  62  21     1.518716563418   142.16722478    18.30975865
 Q    162 161  62     0.817373843477    25.54633410   159.76709743
 Q    155  76  74     3.782975019743   128.38494219    75.91516975
 Q    164 155  76     1.527776161615    58.33825609   294.87607455
 Q    164 155  76     0.838212383588    57.88359915   266.10605058
 Q     60  59  31     3.402440300725   122.45008380   166.12035426
 Q    167  60  59     1.561601741802   160.68184404   224.80593948
 Q    167  60  59     0.846817571854   144.45662621   266.06044122
 Q    119  66  65     5.411044261508    67.10343168     8.65344304
 Q    170 119  66     1.566397139936   137.75830955    45.97154639
 Q    171 170 119     0.829819257429    24.17825968   275.03716564
 Q     67  65  37     3.964454565259    88.13109004   181.27953720
 Q    173  67  65     1.474923726841    94.04926402   148.97942867
 Q    174 173  67     0.812465383878    27.93451549   272.08858597
 Q     80  29   2     3.110305451238   115.66810937   115.45440257
 Q    176  80  29     1.579398619728    16.44725877   130.35604884
 Q    177 176  80     0.859651092013    23.62894606   214.64503898
 Q    127 126 125     2.528833723280   121.90399711   125.62772250
 Q    179 127 126     1.560897177908   145.37126428     5.47885437
 Q    180 179 127     0.849764673307    23.94922521   172.91039535
 Q     65  37  35     2.012635088634   172.66421881    60.27427966
 Q    182  65  67     1.657980699526   177.05395742    10.47688278
 Q    182  65  67     0.883459110542   161.04871368   206.23452572
 Q    125  24  23     3.394024160197    95.65959770   128.83470605
 Q    185 125  24     1.691685549977    35.76111298    13.16827764
 Q    186 185 125     0.886622805933    18.42500875   112.26632872
 Q    117 116  58     3.253075467923   159.33828378   244.69822171
 Q    188 117 116     1.500766470841   169.62598750   163.18312368
 Q    189 188 117     0.829578206078    25.95812585   315.27973215
 Q     47  30  29     1.939742250919    96.76039089   227.53862550
 Q    191  47  30     1.591068823150   163.17816584    73.10279234
 Q    191  47  30     0.861916469271   163.49436839   160.50687670
 Q    120 119  66     3.552210579344   139.71733136    29.75666381
 Q    194 120 119     1.520098681007    74.62339964   340.89013856
 Q    195 194 120     0.836241591886    26.61225923   280.63220566
 Q    115 114 113     2.162221080278   104.46943398   242.73721554
 Q    197 115 114     1.595524991970   174.16447147   238.81143251
 Q    197 115 114     0.855862138431   156.72795718   152.52551473
 Q     89  43  41     2.410808992849    90.97747376    46.04347727
 Q    200  89  43     1.564001278772   115.50933273    25.23010886
 Q    200  89  43     0.850705589496   136.36776790    11.60816095
 Q     59  31  29     1.904757202375   115.15956486   298.16106593
 Q    203  59  31     1.508442905781   170.96902390   279.33952056
 Q    204 203  59     0.822253002427    24.88094445   154.69775810
 Q     49  47  30     2.853261291925   117.66546475   169.87718261
 Q    206  49  47     1.532775260761    77.89393796    58.62319885
 Q    206  49  47     0.844334057112    85.44074395    82.62445713
 Q    181 180 179     2.202929867245    90.57542462   111.24536581
 Q    209 181 180     1.524565511875   151.93868184   121.41249859
 Q    210 209 181     0.826801064344    24.89354507   261.14113115
 Q    165 164 155     2.133096341003   110.25264773   142.33582086
 Q    212 165 164     1.499766648516    68.04483491   249.54227634
 Q    212 165 164     0.821096827420    53.65121300   225.57768998
 Q     53  45  44     2.001074711249    90.83201666    87.01766705
 Q    215  53  45     1.580790941270   174.38448506    37.56973748
 Q    216 215  53     0.859185660960    25.00407334   242.64029581
 Q    152  52  50     4.911018224360    83.47516053   110.09871515
 Q    218 152  52     1.433213173258   114.49880733   328.26508203
 Q    218 152  52     0.792842985717   133.90050306   352.35415738
 Q    146 119  66     4.210403781112   127.51430761   159.57793422
 Q    221 146 119     1.509536352659   130.71570519   295.32811607
 Q    222 221 146     0.823771813065    23.88716080    99.56411374
 Q    118 116  58     1.881860781248   106.43557948   161.75185725
 Q    224 118 116     1.591634380126   142.57928361     6.87208263
 Q    224 118 116     0.855160803592   165.65239617     1.73711429
 Q    162 161  62     2.707655812691   154.75111593   326.09401166
 Q    227 162 161     1.564033247728    48.46215453    26.87768189
 Q    227 162 161     0.839821409587    34.89921439   359.79516874
 Q    142 141 140     2.001624340380   110.61124198   113.36259701
 Q    230 142 141     1.550516043129   167.37403634   138.34639479
 Q    231 230 142     0.847938677028    24.29583172   212.15864864
 Q    171 170 119     1.999624964837   160.90137343   171.55104266
 Q    233 171 170     1.641645515938    95.15412990   249.20455242
 Q    233 171 170     0.877496438739    78.14734930   235.26623507
 Q    205 204 203     3.632478492710   100.95483371   134.29176478
 Q    236 205 204     1.559583277674     6.80010616   161.39322366
 Q    237 236 205     0.846817571854    25.08658758   150.36131636
 Q     81  80  29     2.700536983639   178.90077872   161.81955750
 Q    239  81  80     1.653541653542    78.39218643   303.21176380
 Q    240 239  81     0.881532756056    21.65223310    31.56567925
 Q    188 117 116     2.619217440382    76.17733687   317.05628203
 Q    242 188 117     1.495259174859    62.74706224    35.83016688
 Q    243 242 188     0.812526922631    27.00186805   341.90678722
 Q    175 174 173     2.136586061922   116.09296620   142.97857334
 Q    245 175 174     1.557241150240   115.10974196   213.83222844
 Q    246 245 175     0.860523096727    26.72427066   191.52779065
 Q    153 152  52     2.852612837383    91.40982469   320.20025757
 Q    248 153 152     1.528397853963    44.86108065    47.40924980
 Q    249 248 153     0.831624915452    24.99636244   137.09719298
 Q     57  56  28     2.224679752234   153.36904998    57.44248519
 Q    251  57  56     1.550902962793   123.85665567   341.02993437
 Q    251  57  56     0.841011296000   105.01758153   357.33050344
 Q    239  81  80     4.869794656862   148.03510764   240.22888856
 Q    254 239  81     1.632207094703    43.27173493   255.05285271
 Q    254 239  81     0.852584306682    45.35689269   223.41386096
 Q    207 206  49     2.456053745340   153.44715876    51.66244966
 Q    257 207 206     1.559839735357    61.43563862   185.21053899
 Q    257 207 206     0.841546195999    81.18046966   170.04034781
 Q    239  81  80     3.362335497835   109.31733381    40.81079299
 Q    260 239  81     1.645782488666    22.69527763   236.77930154
 Q    260 239  81     0.865390085453    43.38387497   219.72349437
 Q    144 143 109     3.241388591329   141.62288085   252.05483958
 Q    263 144 143     1.591414465185    65.59701022   113.25202184
 Q    263 144 143     0.836779540859    56.87244562    89.01002788
 Q    222 221 146     2.557264163124   159.99654362   272.26526753
 Q    266 222 221     1.584708175028    52.09644291    47.60264060
 Q    266 222 221     0.847938677028    33.77668913    29.89411793
 Q     58  56  28     1.964637371120    94.81160378    98.59486502
 Q    269  58  56     1.521446679973    60.76171694   219.64015339
 Q    269  58  56     0.823771813065    74.72772917   198.24943412
 Q    264 263 144     2.333988003397   122.28599430   321.54884233
 Q    272 264 263     1.592356743949    74.15098107   202.98378824
 Q    273 272 264     0.860755482120    22.77119188   195.15756844
 Q    110  34  32     3.592700933838    89.77742494   301.37475135
 Q    275 110  34     1.637650756419   136.61464243   275.57867514
 Q    276 275 110     0.876812408671    23.81996836   196.76579421
 Q    204 203 205     3.137068695454   124.38423909   149.27047035
 Q    278 204 203     1.542303472083    54.33432550   344.78235561
 Q    279 278 204     0.842140130857    26.07895805   281.58720898
 Q    139 137  54     2.150232545563    99.08304797   108.35599759
 Q    281 139 137     1.512712794948   127.18960600    61.99941573
 Q    282 281 139     0.824317899842    24.67469007   227.97090237
 Q    244 243 242     1.985346317397   126.58236872   233.69773464
 Q    284 244 243     1.579177000846   158.90973476   301.43977105
 Q    285 284 244     0.865621164251    25.29537518   236.69312230
 Q    105 104  28     2.734611489773   144.41488246   261.84396483
 Q    287 105 104     1.496295425376   132.43221502    74.21814887
 Q    288 287 105     0.833546639367    26.20929754   241.31541422
 Q     98  23  12     2.078485025205   120.38106618    37.03165290
 Q    290  98  23     1.521118009886   149.09378868    63.49464618
 Q    290  98  23     0.847230783199   169.01659285     7.37550647
 Q    240 239  81     2.413068585847   118.98451195   188.49220255
 Q    293 240 239     1.464137971641    73.32477700   248.03775752
 Q    293 240 239     0.822982381342    62.46722632   219.47315739
 Q    153 152  52     1.962931481229   134.76148214   198.43196142
 Q    296 153 152     1.444229898596    64.03932294   160.49310856
 Q    297 296 153     0.810617048920    28.23697887   296.93076232
 Q    149  67  65     2.351616465328   155.27881750   244.56746578
 Q    299 149  67     1.675977326816    60.53953217    99.50489900
 Q    300 299 149     0.888369292581    20.60947839   341.03394321
 Q    260 239  81     3.750746592347   112.87116814   325.03495356
 Q    302 260 239     1.640152431940   118.03066481    89.88426028
 Q    302 260 239     0.872582374335   102.11169090    72.88225018
 Q     69  68  31     3.057646153498   118.53323088   215.75875098
 Q    305  69  68     1.512646687102   174.73168263   161.58059075
 Q    306 305  69     0.828613299435    25.11499340   168.57478184
 Q    204 203 205     3.168974597563   107.92227812   258.61103559
 Q    308 204 203     1.489765082152    82.51980269   352.65234395
 Q    309 308 204     0.810308583195    23.84833388   155.81689653
 Q    219 218 152     2.737243138634    94.92205974     0.10120173
 Q    311 219 218     1.548838274320   114.38700640    59.79976936
 Q    312 311 219     0.844630096551    26.85596380    21.88992283
 Q    152  52  50     2.504755477088    94.59281627    76.92777138
 Q    314 152  52     1.605272562526    72.97723910   285.47803162
 Q    315 314 152     0.854926897460    21.85000640   334.84001163
 Q     95  26  19     1.647452578984   108.12823405    23.08363830
 Q    317  95  26     1.538993177373   140.04069034    54.75841684
 Q    317  95  26     0.839583229942   163.73290043    54.22653120
 Q    307 306 305     3.304194304214   105.78312574   159.33431927
 Q    320 307 306     1.568056121445    36.28963304   218.13676284
 Q    321 320 307     0.841249071322    24.80752218   169.11423815
 Q    170 119  66     2.564780692379    12.50904712   160.04449161
 Q    323 170 172     1.490268432196    72.82288957   112.39848213
 Q    323 170 172     0.813265024454    48.49353233   122.87281511
 Q    255 254 239     2.976843966351    83.34609896    45.72800268
 Q    326 255 254     1.487212157024    89.08109503   158.06068707
 Q    326 255 254     0.799249648108    64.26203571   152.82472442
 Q    180 179 127     2.233405471472   140.38198617   317.76834664
 Q    329 180 179     1.414425678500    75.62823440    91.93838830
 Q    329 180 179     0.804549563420    63.91137123    64.11442620
 Q    213 212 165     2.678245694480    90.80880906   144.21015453
 Q    332 213 212     1.574420528321    65.47656560    21.96194429
 Q    332 213 212     0.857438044409    79.96379049    41.58569388
 Q    114 113  99     3.396262651798    80.17193997   179.00479736
 Q    335 114 113     1.447860490517    44.74677009   105.21265517
 Q    335 114 113     0.794606821013    70.03405661    92.23692438
 Q    103 101  36     2.109786719078    85.75871571   192.54693688
 Q    338 103 101     1.538245754098    79.91309034   227.33577202
 Q    339 338 103     0.832406150866    23.22298592   146.92983385
 Q    315 314 152     2.676060537432   131.73929540    50.20868353
 Q    341 315 314     1.504194136407   169.99500143   170.37106408
 Q    341 315 314     0.846522297403   158.36125322   286.08894452
 Q    196 195 194     1.969060689771   103.88702400   151.85343555
 Q    344 196 195     1.584077018330   137.92386095   102.28209263
 Q    344 196 195     0.852760224213   159.85362671    78.21891092
 Q    282 281 139     4.426160864677   104.87932231    97.20858994
 Q    347 282 281     1.515849596761    52.97448491    52.71417121
 Q    348 347 282     0.830301150186    26.30290521   278.46476093
 Q    299 149  67     3.356709698499   111.53473175   161.27644362
 Q    350 299 149     1.629754582752    67.11417180   263.47375980
 Q    350 299 149     0.854458893101    76.52179820   244.33912720
 Q    179 127 126     2.775644069401    83.54016832   151.90034152
 Q    353 179 127     1.487111293750    63.22306727   334.52079506
 Q    354 353 179     0.819084855189    27.08366149   233.64705834
 Q    252 251  57     2.637536729602   134.40750225   223.83619548
 Q    356 252 251     1.485193590075    76.38210767   174.39526325
 Q    357 356 252     0.833906469576    28.01395686     6.73906520
 Q    187 186 185     1.978838042893   100.45253835   221.59887316
 Q    359 187 186     1.540324641107   132.00896626   185.46514295
 Q    359 187 186     0.839106667832   154.51576807   205.31566967
 Q    239  81  80     2.393512063893   127.26915808   158.46887990
 Q    362 239  81     1.600499921899    76.28896692   253.16860959
 Q    362 239  81     0.857088093489    54.71185423   253.66347918
 Q    273 272 264     2.009925371749   135.21539640   333.87682049
 Q    365 273 272     1.618394265932    69.83760420   111.22147753
 Q    365 273 272     0.863770802933    65.32416279    88.37017945
 Q    154 152  52     2.178026629773    96.89241573   137.89680063
 Q    368 154 152     1.530065358081   122.09395130    25.97001013
 Q    368 154 152     0.840059521701   142.54753584     6.15344031
 Q    151 150 149     2.202475879550    79.13915045   285.34084181
 Q    371 151 150     1.593925970677   142.84362370   356.99681985
 Q    371 151 150     0.862902080192   156.15520993   318.32148370
 Q    163 162 161     1.994241710526   128.09134487   250.26611495
 Q    374 163 162     1.550419298126   140.69868557   239.43785270
 Q    374 163 162     0.834026378480   162.42342014   240.54377383
 Q    126 125 127     2.715916051722    81.77219696   153.10536118
 Q    377 126 125     1.423024947076   134.70226697    63.23365993
 Q    378 377 126     0.781856764376    26.56979455    30.01420917
 Q    304 302 260     2.266671568622   107.26465065   351.21000658
 Q    380 304 302     1.616601373252   133.97957731   196.54640582
 Q    380 304 302     0.874070935336   151.69818974   171.93531679
 Q    340 339 338     3.246937018176    87.97084036   220.43894681
 Q    383 340 339     1.538473269186   133.42959101    23.51919778
 Q    383 340 339     0.822800097229   113.72493062    40.96924208
 Q     92  70  68     2.270220253632    95.30892643   288.03024503
 Q    386  92  70     1.535610627731    92.94812214    93.55195513
 Q    387 386  92     0.837615663655    24.48270707   184.47230947
 Q    111 110  34     2.684585629106    99.66287228   132.89565541
 Q    389 111 110     1.516673992656   116.29329899   325.56831801
 Q    390 389 111     0.834925146345    25.96397755    88.89707788
 Q    189 188 190     2.448346380723   143.34068782    79.23261726
 Q    392 189 188     1.619413474070    60.82164279   145.81223315
 Q    392 189 188     0.868562030024    56.06323549   120.38295743
 Q    323 170 172     3.582317685521    83.81243789   274.22874269
 Q    395 323 170     1.559839735357    73.54953615    57.84366291
 Q    396 395 323     0.831865373723    23.49509970    98.21801371
 Q    169 167  60     2.119127178817    96.18373760   351.77237586
 Q    398 169 167     1.431712261594    92.34613411   275.19016815
 Q    398 169 167     0.818901703503   122.53889918   279.56511782
 Q     48  47  30     2.190228298603   138.80057429    46.77731160
 Q    401  48  47     1.558653264841    59.30575261   229.99191888
 Q    402 401  48     0.853814968245    26.49806820   304.76430153
 Q    158  54  53     2.335765399179    77.06919033   293.35189555
 Q    404 158  54     1.544732986636    93.39864253   338.31351303
 Q    405 404 158     0.844926032266    24.12338071    19.57927158
 Q    125  24  23     2.243234272206   141.07265440   247.20557644
 Q    407 125  24     1.536522046702    78.94710020   138.02401356
 Q    408 407 125     0.831264097625    24.01445071    28.40215130
 Q    267 266 222     3.862201444772   103.73219513    85.91675987
 Q    410 267 266     1.448758088847    38.75919628   183.10694662
 Q    410 267 266     0.806659779585    21.07958047   138.14204435
 Q     35   3   1     2.147230774742   136.13916269   157.94025892
 Q    413  35   3     1.549225613008   130.80835114    65.01892200
 Q    413  35   3     0.826196102629   152.62004949    52.01190478
 Q    297 296 153     2.615224655742   142.56523213    66.99147705
 Q    416 297 296     1.661114083981    56.49710879   227.85836250
 Q    417 416 297     0.873269717785    20.88422742   300.90612557
 Q    265 263 144     1.950230755577   100.83610085   225.06616070
 Q    419 265 263     1.541979247591   129.16440305    40.17194888
 Q    420 419 265     0.830240928888    24.42925963   206.92106067
 Q    310 309 308     1.881010366798    86.78430282   250.21929682
 Q    422 310 309     1.632972749313   161.84359417   246.07847198
 Q    422 310 309     0.866140866141   170.54781047   137.78882061
 Q    146 119  66     2.837234569083    91.17990895   184.94182527
 Q    425 146 119     1.456914547940    83.57724918   324.00933508
 Q    425 146 119     0.806783738061    57.79622232   322.55698854
 Q    105 104  28     2.118726032313   136.25395545   166.64552895
 Q    428 105 104     1.601405632562    80.14876694   196.75581098
 Q    429 428 105     0.869310071263    24.11742437   305.15218402
 Q    418 417 416     3.252414487731   104.51587657   191.19232356
 Q    431 418 417     1.581233695568    32.23814336   223.69835569
 Q    431 418 417     0.849705831450    54.13316409   210.18947967
 Q     98  23  12     1.706780595156   112.20533238   129.92777310
 Q    434  98  23     1.508973160795   141.37165599   355.77711791
 Q    435 434  98     0.814432317630    25.62296774   159.73660400
 Q    405 404 158     2.574062936294    86.51795360   220.92895762
 Q    437 405 404     1.596778005861    84.84505172   156.87976372
 Q    437 405 404     0.862786184405    77.00492832   179.51708782
 Q    322 321 320     1.956348639686    94.20929587   156.12459573
 Q    440 322 321     1.455128860273   123.28495403   104.10395827
 Q    441 440 322     0.803181175078    28.63345996   221.12158760
 Q    101  36  35     1.884515852945    87.07116389   172.02574801
 Q    443 101  36     1.470544116985   131.21368030   127.71514513
 Q    444 443 101     0.817129120764    26.12078733   164.17256956
 Q    392 189 188     2.310714175315   132.08511315   205.29602492
 Q    446 392 189     1.574611063088    91.57649277   159.71764359
 Q    446 392 189     0.854751425854    79.07576867   139.51227715
 Q     40  38  17     2.264442536255   156.48743862    51.03241151
 Q    449  40  38     1.709210343989    76.52936483   159.07346066
 Q    449  40  38     0.906145683651    62.95767961   141.73649408
 Q    337 335 114     2.110118480086    91.88660535   250.67838378
 Q    452 337 335     1.520328911782   149.94383566   358.50552913
 Q    453 452 337     0.816639455329    23.46359091   160.02378619
 Q    437 405 404     3.724795296389   108.11935652   312.64228498
 Q    455 437 405     1.508575487008    80.28618523   333.45909554
 Q    456 455 437     0.821401241781    24.36301645   230.35977986
 Q    199 197 115     1.919218590990   107.15523657   314.35552728
 Q    458 199 197     1.643745722428   160.05023049    13.18402565
 Q    459 458 199     0.880113629028    21.67431124   162.32947931
 Q    451 449  40     2.015465206844    82.79357197   253.14521937
 Q    461 451 449     1.547417202955   144.54952761   247.48283512
 Q    462 461 451     0.846049643933    25.88934190   175.60418816
 Q     38  17   9     1.713738603171   109.26070442   205.33776814
 Q    464  38  17     1.499699969994   155.21205644    31.94417461
 Q    465 464  38     0.822253002427    26.44506090   211.24809156
 Q    439 437 405     2.481410888990    83.14863417   106.10823299
 Q    467 439 437     1.414920492466   137.89326957    11.07810642
 Q    467 439 437     0.794040301244   164.97726153   358.75286296
 Q    349 348 347     2.149069566115   116.07081163   218.50106864
 Q    470 349 348     1.594114174079   155.27504218   337.66348489
 Q    470 349 348     0.857962703152   162.81442192    41.64020277
 Q     71   9   7     2.545761182829   116.50217962   321.85574607
 Q    473  71   9     1.569235482648    96.48216757   202.40160780
 Q    474 473  71     0.840297566342    23.79875847   173.25590898
 Q    348 347 282     2.288340009701   106.84853285   131.19954752
 Q    476 348 347     1.524401521909    69.57092412   144.85109043
 Q    476 348 347     0.842140130857    56.52992283   169.80071605
 Q    355 354 353     2.047754868142   118.03723977   121.93622916
 Q    479 355 354     1.650605949341   156.20853060   151.73797441
 Q    480 479 355     0.880284045067    23.58787754   136.25215664
 Q    259 257 207     2.015589243869   101.48379320   184.55201706
 Q    482 259 257     1.461369220971   143.10365384   122.59627188
 Q    482 259 257     0.806101730553   165.51166347    89.28945482
 Q    403 402 401     2.195700343854   102.62637315   245.11009897
 Q    485 403 402     1.551450933804   165.23265977   168.36031299
 Q    486 485 403     0.826196102629    22.19803957    61.91152383
 Q    427 425 146     2.249466603442   113.86670349   291.45121173
 Q    488 427 425     1.525844028726   126.31061259   143.55596717
 Q    489 488 427     0.816455755078    23.54136062   105.71904153
 Q    472 470 349     1.928859766805    98.30722186    74.78463538
 Q    491 472 470     1.434224529145   152.77294159   238.21695789
 Q    492 491 472     0.793347338812    29.56374416   203.34665867
 Q    110  34  32     2.108032257818   126.29842006   330.44990971
 Q    494 110  34     1.614589731170    80.83705072    13.06787547
 Q    494 110  34     0.855862138431    66.35853549   354.80070710
 Q    247 246 245     1.960076529118    93.25261232   108.71385865
 Q    497 247 246     1.427830522156   147.56622733    70.74704457
 Q    498 497 247     0.808826310156    28.51214065   164.64243244
 Q    122  21  20     1.953484066994    88.74167927   247.69181362
 Q    500 122  21     1.407622108380    91.20652782    75.02043653
 Q    500 122  21     0.798122797569    91.63186689   103.50612026
 Q    259 257 207     2.004445060360   136.59455170   257.05820325
 Q    503 259 257     1.492916608522   143.90373919   326.54179625
 Q    504 503 259     0.817190308313    26.43859455   212.93038770
 Q    206  49  47     2.359703371189   107.19324738   318.99460387
 Q    506 206  49     1.450448206590    69.22146699   320.50401596
 Q    506 206  49     0.806783738061    51.19651393   296.39621669
 Q    385 383 340     1.974740489280    87.41082056    60.82844199
 Q    509 385 383     1.611645122228   138.69021216    47.56987442
 Q    510 509 385     0.851469318296    22.19348711   160.67005027
 Q    341 315 314     1.903917014998    86.38554925   228.17198738
 Q    512 341 315     1.550806241927   129.02908556    44.82942172
 Q    512 341 315     0.856562899033   148.56012262    19.62860597
 Q    226 224 225     1.986781316602   114.31590776   188.94355761
 Q    515 226 224     1.596590116467   133.06794982   334.49949215
 Q    516 515 226     0.866833317311    24.49659864   199.98099067
 Q     88  86  24     2.357286575705   141.82389736   128.76676147
 Q    518  88  86     1.598655685256    87.29878491   227.82156238
 Q    518  88  86     0.863597128295    68.04260755   240.24619975
 Q    169 167  60     2.524143419063   110.80753496    91.71580969
 Q    521 169 167     1.507647173579   113.39092291   266.73681750
 Q    521 169 167     0.819939022123   122.01162014   295.88256224
 Q    148 146 119     2.169861746748   104.38462794   311.59229451
 Q    524 148 146     1.556952150838   123.18030840   316.18409398
 Q    524 148 146     0.826438140456   141.04967715   337.92377597
 Q    135 134  38     2.362900759660   129.52928102    47.33268879
 Q    527 135 134     1.609316625155    64.13193251   116.78889458
 Q    527 135 134     0.874585616163    54.26661529    90.79786558
 Q     62  21  20     2.612680615766   154.63636900    83.09020035
 Q    530  62  21     1.369269878439    63.32729882   210.96821603
 Q    531 530  62     0.784665533842    32.09636566   211.94270803
 Q    196 195 194     1.913164917094    96.70152214   238.60377583
 Q    533 196 195     1.530000000000   151.25390729   135.28784056
 Q    533 196 195     0.828552955459   152.96129083    79.19972437
 Q     55  53  45     2.362244695200   164.08836499   216.39356355
 Q    536  55  53     1.507647173579    75.45032981    81.71085102
 Q    537 536  55     0.804611707596    23.92966010    16.21300636
 Q    468 467 439     2.648697793256   146.92476324   193.27063438
 Q    539 468 467     1.539350512392    98.54178229   306.54183975
 Q    539 468 467     0.836361166004   107.63174067   282.59020228
 Q    329 180 179     2.143338517360   102.75777728   204.08677780
 Q    542 329 180     1.521216618368    81.94447792    99.52707128
 Q    543 542 329     0.814493707772    25.73768852    29.39622194
 Q    442 441 440     2.236716343214   102.01920697   122.84051090
 Q    545 442 441     1.554155719354   133.24690268   153.04516230
 Q    546 545 442     0.853404944912    25.31076760   171.28410862
 Q    216 215 217     2.125699884744   134.23866334   256.06921191
 Q    548 216 215     1.612141433001    95.65863885   244.83182873
 Q    548 216 215     0.839880943944    73.64596095   244.90462892
 Q    394 392 189     2.074897587834    92.08605098   233.07412600
 Q    551 394 392     1.539967532125   157.30172776     6.05275577
 Q    552 551 394     0.843504593941    24.82894756   179.66413695
 Q    192 191  47     2.255593048402   134.67203030    19.61312098
 Q    554 192 191     1.611396909517    72.55390941   225.67280712
 Q    555 554 192     0.872353139503    23.43017978    95.04335130
 Q    139 137  54     2.377961311712    80.05366601   283.63263270
 Q    557 139 137     1.437497826085    99.91858598   120.95305549
 Q    558 557 139     0.799874990233    27.48937034   203.54558563
 Q    294 293 240     2.177751133624   146.66089913   129.56000366
 Q    560 294 293     1.517563837208    81.89931971   268.66000049
 Q    560 294 293     0.828311535595    71.51580936   244.41175431
 Q    229 227 162     2.175959558448    79.70466157   308.55706126
 Q    563 229 227     1.508940025316   138.39173141    83.02393627
 Q    563 229 227     0.839702328209   161.21186893   110.87260345
 Q    276 275 110     2.171957642313   153.21980981    11.50772008
 Q    566 276 275     1.516904743219    69.41664705    27.70289067
 Q    566 276 275     0.825590697622    74.07506179    52.86794186
 Q    322 321 320     1.945610444051    83.86574318    71.81838360
 Q    569 322 321     1.477328670269   130.44202563    70.04501797
 Q    569 322 321     0.812403840464   154.19474395    88.98267370
 Q    465 464  38     2.357668339695   150.20518902    83.16522879
 Q    572 465 464     1.508045092164    77.30919464   355.28733510
 Q    572 465 464     0.833666600027    72.57762103   329.38932001
 Q    190 189 188     2.046509223043   100.30138664   110.65761984
 Q    575 190 189     1.376154061143   146.32779020   318.15123345
 Q    576 575 190     0.754320886626    29.26182856   159.23325201
 Q    200  89  43     2.136492452596   104.52497955   266.38290519
 Q    578 200  89     1.506353212231   103.73630140   331.68291276
 Q    579 578 200     0.828673639016    24.67452875   159.57351484
 Q    148 146 119     1.862149295841   126.32113494   233.25788769
 Q    581 148 146     1.576927392114   130.29279806   141.52079712
 Q    582 581 148     0.856796358536    23.34478323   187.48629061
 Q    418 417 416     1.866574402482    96.12782612   254.10233181
 Q    584 418 417     1.494289128649   141.24162434    24.32979508
 Q    585 584 418     0.808269756950    26.04901141   205.30685167
 Q    310 309 308     2.211108319373   117.46374533   148.95383472
 Q    587 310 309     1.558717421472   126.82635763   100.09600348
 Q    588 587 310     0.830602191184    24.33978375   143.80685689
 Q    232 231 230     2.054190838262   121.23408302   251.48169217
 Q    590 232 231     1.482295517095   130.57636031    57.91990800
 Q    590 232 231     0.814923309275   158.30228155    62.86662882
 Q    424 422 423     3.401911227531   104.18582674   242.82156326
 Q    593 424 422     1.582561215246    16.07227706   239.70584430
 Q    594 593 424     0.858545281275    24.22036313   150.78022216
 Q    522 521 169     2.067873303662   152.23586832   260.00395532
 Q    596 522 521     1.650333299670    86.46533475    76.79513776
 Q    596 522 521     0.877439456601    66.45191212    82.43877471
 Q    484 482 483     1.952716057188   108.36704013   217.82085765
 Q    599 484 482     1.628926026559   152.03431298   169.63748471
 Q    600 599 484     0.876470193446    21.71381479   227.81977586
 Q    523 521 169     2.001849145166    91.96912974    42.32224064
 Q    602 523 521     1.618456054393   147.81708328   138.93648424
 Q    603 602 523     0.871492971859    23.85289063   217.92054757
 Q    214 212 165     2.548764406531    95.31618022   212.35493276
 Q    605 214 212     1.512944149663   119.43935777    72.09537643
 Q    606 605 214     0.832706430863    25.18245524   213.97433426
 Q    299 149  67     2.207577858197   154.28142711   249.08402397
 Q    608 299 149     1.556502489558    57.75696095   119.89833929
 Q    609 608 299     0.850940655980    23.98754960   295.42899650
 Q    385 383 340     2.171658352504   101.93427819   331.23389841
 Q    611 385 383     1.555924162676   124.25653062   140.31325965
 Q    611 385 383     0.850470458041   149.83355643   141.37786215
 Q    469 467 439     1.900473625179    92.58650230   168.16507278
 Q    614 469 467     1.586316487968   141.28770216    19.42797167
 Q    615 614 469     0.843682404700    22.05638864   156.47300872
 Q    596 522 521     2.564156781478   142.87725144   259.53227997
 Q    617 596 522     1.641219059114    59.05806614   224.66952090
 Q    617 596 522     0.864060183089    47.87168169   249.67757867

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.111509999796     0.00000000     0.00000000
 H      1   2   0     2.114552035950   112.97358644     0.00000000
 C      1   2   3     2.835911700664   110.45852897   232.00600535
 H      4   1   2     2.008006308458   112.17608110   196.31209328
 H      4   1   2     2.076808161431   105.56678432   318.52337119
 C      4   1   2     2.883675022579   107.04081471    72.98481489
 H      7   4   1     2.062313809710   109.25555601   304.61698073
 H      7   4   1     2.129026215985   110.07430587   186.12511532
 C      7   4   1     2.863979552956   115.50436006    59.97059214
 H     10   7   4     2.138398595865   105.18092400   292.56185055
 H     10   7   4     2.116999386121   113.49977513   179.49645760
 O     10   7   4     2.755762423338   117.02126860    55.00120577
 H     13  10   7     1.807530702792   102.87884617   204.73448394
 O      1   2   3     2.696818625042   104.00871909   122.65819659
 H     15   1   2     1.884995898382   111.29583607   225.19681451
 O      9   7   4     5.785957539426   127.07132341   346.53761849
 H     17   9   7     1.818069755414   107.02769616   203.75514441
 H     17   9   7     1.901500242438    69.35389358   103.88728845
 O     14  13  10     3.909404480617   162.72278971   291.56812816
 H     20  14  13     1.844783134341   141.73626025    93.01236895
 H     20  14  13     1.783965527785    82.37321327   199.05919836
 O     12  10   7     6.655727044960   155.78915446   260.47877950
 H     23  12  10     1.877783119525    88.99967134   131.26175799
 H     23  12  10     1.817775100526    46.55629737   248.14662602
 O     19  17   9     3.236014616632   165.07965858   207.43853387
 H     26  19  17     1.887551697847   103.10423693   132.54056747
 H     26  19  17     1.824050747979   133.50050988     7.52172239
 O      2   1   3     5.321550662730   141.49386227    28.62782279
 H     29   2   1     1.809110539827    84.65779897   120.15840456
 H     29   2   1     1.820817568336    84.67103831   225.54132485
 O     15   1   2     5.546595692806   117.15154085   355.27472516
 H     32  15   1     1.871306015305     4.03983536   355.39713974
 H     32  15   1     1.785766200003    99.67417373   160.61944072
 O      3   1   2     5.078021490346   125.03322810    93.16213276
 H     35   3   1     1.861260331570    94.70290517   335.20308423
 H     35   3   1     1.864997902099    81.82735689    81.43641894
 O     17   9   7     4.980495029517   121.88188331   344.66033840
 H     38  17   9     1.889064613988    10.34668423    96.27196849
 H     38  17   9     1.858572312358   119.07123748    57.63333142
 O     13  10   7     5.214103364433   133.98249310   326.63192056
 H     41  13  10     1.840228466224   136.45299542    86.54857622
 H     41  13  10     1.843524458321    28.88283436   100.64568818
 O      9   7   4     5.701651678038   124.77328124   229.22895944
 H     44   9   7     1.856746083078   118.39778152   157.71857808
 H     44   9   7     1.798916056197   126.63047494   297.40993119
 O     30  29   2     3.662901553428   169.66005661   190.59076594
 H     47  30  29     1.854436696509   111.24989673   322.13283451
 H     47  30  29     1.824833686420   137.30515700   138.88957839
 O     22  20  14     3.908490918929   170.40222843   159.80676789
 H     50  22  20     1.895857796045   109.44588555    93.19898952
 H     50  22  20     1.797525934844   139.87807142   295.17826702
 O     45  44   9     3.771980463907   144.58803905   356.26221079
 H     53  45  44     1.863944474357   172.26500139   201.69492826
 H     53  45  44     1.806344918254    65.34228107   222.55307322
 O     28  26  19     4.837920350051   118.10163613   171.09317852
 H     56  28  26     1.760997650620    86.83787335    93.35554243
 H     56  28  26     1.799213799608    79.61468607   198.51165038
 O     31  29   2     4.039463661230   141.91772606   251.42727697
 H     59  31  29     1.791257038454   140.19992538    62.67599146
 H     59  31  29     1.875880410434   100.00632462   198.73664037
 O     21  20  14     5.911944106321    83.99314191   174.01213335
 H     62  21  20     1.899715280971    56.30629589    34.56834295
 H     62  21  20     1.755920670526    77.20263308   276.56167828
 O     37  35   3     5.830318113749   114.41526686   232.47065159
 H     65  37  35     1.836148778145    63.77327274   158.21874025
 H     65  37  35     1.834300224131    60.89052961   284.41824325
 O     31  29   2     4.763646886646   114.04340063   102.42762472
 H     68  31  29     1.862890450923    66.26591528   224.58343095
 H     68  31  29     1.821797925683    76.95586279   331.48720277
 O      9   7   4     5.133868065578   117.55493813   152.14907698
 H     71   9   7     1.778452177481    90.12997560   195.66852253
 H     71   9   7     1.811083398145    38.91352090    95.09020877
 O     49  47  30     3.518038742827   153.44600432    34.15497637
 H     74  49  47     1.939433581830   120.39492547   106.15985337
 H     74  49  47     1.832254915681    88.93658300   225.09144777
 O     25  23  12     3.407066691143   144.51042862   117.91887806
 H     77  25  23     1.890198506416   140.33335833   234.56031845
 H     77  25  23     1.831475149749   114.87817654    15.89565078
 O     29   2   1     5.206084034785   125.65424938     5.45673174
 H     80  29   2     1.836926560146   105.25024558   256.45745063
 H     80  29   2     1.833423942756     3.89089802   152.29784248
 O     37  35   3     3.481099179868   168.32490934   330.17117988
 H     83  37  35     1.798121832734   121.27993946    61.65924720
 H     83  37  35     1.790559139601   113.25337517   175.20534530
 O     24  23  12     3.564376166565   176.13353525   240.88718847
 H     86  24  23     1.861835830784    95.30133923    81.03000775
 H     86  24  23     1.874737858053   100.59331419   188.71404811
 O     43  41  13     5.440343985110   134.33668807   112.37834626
 H     89  43  41     1.839549146529    23.10867394   259.31408567
 H     89  43  41     1.877022267338    94.16326611   150.18377318
 O     70  68  31     4.305673712738   160.00048461   242.00545881
 H     92  70  68     1.761605904964   119.41319539   182.62674211
 H     92  70  68     1.901500242438   131.08215016    16.54612789
 O     26  19  17     5.210609276602    92.14830738   260.02946756
 H     95  26  19     1.835467948530   103.57469479   287.27690360
 H     95  26  19     1.897834560501     7.91292849   197.96686109
 O     23  12  10     5.614935728378   150.31549261    10.28153589
 H     98  23  12     1.800701778194   108.53861142   240.14784540
 H     98  23  12     1.828450415811     7.67419108   192.28398418
 O     36  35   3     3.422648268631   161.08749706   135.07201405
 H    101  36  35     1.787664941847   120.14359220    71.27661151
 H    101  36  35     1.821503873881   100.03482407   317.83524792
 O     28  26  19     3.665191917889   167.43616175     5.65052483
 H    104  28  26     1.834300224131   126.85508127   358.34301322
 H    104  28  26     1.877688029862   100.61187266   226.51860874
 O     21  20  14     3.611206814933   153.12945930   136.65354486
 H    107  21  20     1.822189920938   111.92699659   236.60460022
 H    107  21  20     1.829621873752   114.18184201   354.28462824
 Q     34  32  15     4.224541839118   153.30667295   202.35475701
 Q    110  34  32     2.957406305889    71.56420263   180.18006904
 Q    111 110  34     1.597461407932    23.58946481   309.84644332
 Q     99  98  23     7.511227564754   126.10012743    80.70293671
 Q    113  99  98     2.911282422169    51.08932624    64.58427186
 Q    114 113  99     1.595000503805    24.33298167   335.35151851
 Q     58  56  28     6.171106051031    90.28747561   157.30860428
 Q    116  58  56     2.915511222612    56.42903222   207.07450414
 Q    116  58  56     1.584329981713    80.66921409   205.61531573
 Q     66  65  37    12.267830766865   104.45640576   179.78490940
 Q    119  66  65     2.933278656493    74.30644422   228.71792987
 Q    119  66  65     1.527525377964    53.08564662   238.46204343
 Q     21  20  14     5.581254230410   117.54643516   306.95560119
 Q    122  21  20     2.788995066457   107.95730710    81.40897914
 Q    123 122  21     1.539634000300    25.55692566    35.43613573
 Q     24  23  12     8.089904115945    91.28908081   122.13541700
 Q    125  24  23     2.818987519604    11.35698266   258.17649170
 Q    126 125  24     1.538241716067    26.71111900    18.08621806
 Q    106 104  28     4.294836589171   136.71872045   208.75695983
 Q    128 106 104     2.930660010600   120.41724434    18.59825917
 Q    128 106 104     1.560712446879   120.48703403   352.51656277
 Q     32  15   1     3.595896099168   113.86317799    59.55714372
 Q    131  32  15     2.787265973242   143.90545857    26.35254358
 Q    132 131  32     1.521434928956    26.10096771   152.71402948
 Q     38  17   9     3.587992311128   110.38301381   286.18003151
 Q    134  38  17     2.990547581707   162.71334239   193.78142038
 Q    135 134  38     1.580493552795    24.72804110   252.17575858
 Q     54  53  55     7.945191669076   106.29654842   273.91951026
 Q    137  54  53     2.921078975209    73.33286226   292.34934454
 Q    137  54  53     1.579928586360    54.24450330   305.66203828
 Q     95  26  19     6.611827418962   139.29126883   148.95798932
 Q    140  95  26     2.870456053366    21.52774427   230.05258133
 Q    141 140  95     1.546114749333    26.33504685   262.48606701
 Q    109 107  21     8.224760280165   129.53373051   245.07384144
 Q    143 109 107     3.204130829029    82.61539509   204.65826317
 Q    144 143 109     1.684826239761    20.30144791   293.50292294
 Q    119  66  65     5.851228088532    60.41282292   123.58548786
 Q    146 119  66     2.753364050374    63.65719047    18.57153868
 Q    146 119  66     1.520730615240    74.05297355   352.98637882
 Q     67  65  37     5.038946851901   143.10318790   100.91381300
 Q    149  67  65     3.131875453195    68.47565271   150.81561145
 Q    150 149  67     1.688002563023    22.31864709   309.35909903
 Q     52  50  22     9.015895069467   158.97885537   308.79577874
 Q    152  52  50     3.123312005133    74.91200544   233.14413019
 Q    152  52  50     1.675900508191    63.23844509   253.36108141
 Q     76  74  49     5.381640106650   136.35770782   237.21991434
 Q    155  76  74     3.116788048936    53.45303428   112.80237624
 Q    155  76  74     1.689588485420    44.90309445   141.83246691
 Q     54  53  55     5.812159862541   137.12730313    83.53128556
 Q    158  54  53     3.001632330062   126.96493984    81.56434651
 Q    158  54  53     1.626262782032   125.29186571   109.63434544
 Q     62  21  20     4.149401417302    89.30186276   150.71356876
 Q    161  62  21     2.869958379910   142.16722478    18.30975865
 Q    162 161  62     1.544612713202    25.54633410   159.76709743
 Q    155  76  74     7.148786758780   128.38494219    75.91516975
 Q    164 155  76     2.887078539386    58.33825609   294.87607455
 Q    164 155  76     1.583991847042    57.88359915   266.10605058
 Q     60  59  31     6.429680355388   122.45008380   166.12035426
 Q    167  60  59     2.950999622261   160.68184404   224.80593948
 Q    167  60  59     1.600253296195   144.45662621   266.06044122
 Q    119  66  65    10.225391752777    67.10343168     8.65344304
 Q    170 119  66     2.960061611437   137.75830955    45.97154639
 Q    171 170 119     1.568131137195    24.17825968   275.03716564
 Q     67  65  37     7.491733398713    88.13109004   181.27953720
 Q    173  67  65     2.787201912153    94.04926402   148.97942867
 Q    174 173  67     1.535337068821    27.93451549   272.08858597
 Q     80  29   2     5.877625495682   115.66810937   115.45440257
 Q    176  80  29     2.984630847580    16.44725877   130.35604884
 Q    177 176  80     1.624505134632    23.62894606   214.64503898
 Q    127 126 125     4.778803175224   121.90399711   125.62772250
 Q    179 127 126     2.949668189456   145.37126428     5.47885437
 Q    180 179 127     1.605822510831    23.94922521   172.91039535
 Q     65  37  35     3.803329125038   172.66421881    60.27427966
 Q    182  65  67     3.133129457431   177.05395742    10.47688278
 Q    182  65  67     1.669495769442   161.04871368   206.23452572
 Q    125  24  23     6.413776154684    95.65959770   128.83470605
 Q    185 125  24     3.196822394168    35.76111298    13.16827764
 Q    186 185 125     1.675474287302    18.42500875   112.26632872
 Q    117 116  58     6.147421727351   159.33828378   244.69822171
 Q    188 117 116     2.836037620861   169.62598750   163.18312368
 Q    189 188 117     1.567675616158    25.95812585   315.27973215
 Q     47  30  29     3.665581624633    96.76039089   227.53862550
 Q    191  47  30     3.006684335974   163.17816584    73.10279234
 Q    191  47  30     1.628786077238   163.49436839   160.50687670
 Q    120 119  66     6.712705164977   139.71733136    29.75666381
 Q    194 120 119     2.872570203639    74.62339964   340.89013856
 Q    195 194 120     1.580267590459    26.61225923   280.63220566
 Q    115 114 113     4.086005682717   104.46943398   242.73721554
 Q    197 115 114     3.015105274650   174.16447147   238.81143251
 Q    197 115 114     1.617345050027   156.72795718   152.52551473
 Q     89  43  41     4.555768757678    90.97747376    46.04347727
 Q    200  89  43     2.955534089981   115.50933273    25.23010886
 Q    200  89  43     1.607600584744   136.36776790    11.60816095
 Q     59  31  29     3.599469464103   115.15956486   298.16106593
 Q    203  59  31     2.850543980582   170.96902390   279.33952056
 Q    204 203  59     1.553832987381    24.88094445   154.69775810
 Q     49  47  30     5.391882430257   117.66546475   169.87718261
 Q    206  49  47     2.896525467687    77.89393796    58.62319885
 Q    206  49  47     1.595560133485    85.44074395    82.62445713
 Q    181 180 179     4.162934141329    90.57542462   111.24536581
 Q    209 181 180     2.881011290666   151.93868184   121.41249859
 Q    210 209 181     1.562427578844    24.89354507   261.14113115
 Q    165 164 155     4.030967901765   110.25264773   142.33582086
 Q    212 165 164     2.834148230484    68.04483491   249.54227634
 Q    212 165 164     1.551648133256    53.65121300   225.57768998
 Q     53  45  44     3.781483177776    90.83201666    87.01766705
 Q    215  53  45     2.987261953983   174.38448506    37.56973748
 Q    216 215  53     1.623625597407    25.00407334   242.64029581
 Q    152  52  50     9.280479482737    83.47516053   110.09871515
 Q    218 152  52     2.708380388986   114.49880733   328.26508203
 Q    218 152  52     1.498256110205   133.90050306   352.35415738
 Q    146 119  66     7.956510059528   127.51430761   159.57793422
 Q    221 146 119     2.852610295724   130.71570519   295.32811607
 Q    222 221 146     1.556703123536    23.88716080    99.56411374
 Q    118 116  58     3.556201498726   106.43557948   161.75185725
 Q    224 118 116     3.007753083772   142.57928361     6.87208263
 Q    224 118 116     1.616019719253   165.65239617     1.73711429
 Q    162 161  62     5.116727950906   154.75111593   326.09401166
 Q    227 162 161     2.955594502554    48.46215453    26.87768189
 Q    227 162 161     1.587032465522    34.89921439   359.79516874
 Q    142 141 140     3.782521826308   110.61124198   113.36259701
 Q    230 142 141     2.930050687765   167.37403634   138.34639479
 Q    231 230 142     1.602371877942    24.29583172   212.15864864
 Q    171 170 119     3.778743554094   160.90137343   171.55104266
 Q    233 171 170     3.102260434103    95.15412990   249.20455242
 Q    233 171 170     1.658227952708    78.14734930   235.26623507
 Q    205 204 203     6.864389538581   100.95483371   134.29176478
 Q    236 205 204     2.947185277847     6.80010616   161.39322366
 Q    237 236 205     1.600253296195    25.08658758   150.36131636
 Q     81  80  29     5.103275313603   178.90077872   161.81955750
 Q    239  81  80     3.124740876227    78.39218643   303.21176380
 Q    240 239  81     1.665855487027    21.65223310    31.56567925
 Q    188 117 116     4.949603647512    76.17733687   317.05628203
 Q    242 188 117     2.825630339717    62.74706224    35.83016688
 Q    243 242 188     1.535453360210    27.00186805   341.90678722
 Q    175 174 173     4.037562518586   116.09296620   142.97857334
 Q    245 175 174     2.942759298426   115.10974196   213.83222844
 Q    246 245 175     1.626152984727    26.72427066   191.52779065
 Q    153 152  52     5.390657028761    91.40982469   320.20025757
 Q    248 153 152     2.888253367664    44.86108065    47.40924980
 Q    249 248 153     1.571543336349    24.99636244   137.09719298
 Q     57  56  28     4.204035467402   153.36904998    57.44248519
 Q    251  57  56     2.930781859966   123.85665567   341.02993437
 Q    251  57  56     1.589281024975   105.01758153   357.33050344
 Q    239  81  80     9.202578229902   148.03510764   240.22888856
 Q    254 239  81     3.084424402833    43.27173493   255.05285271
 Q    254 239  81     1.611150845708    45.35689269   223.41386096
 Q    207 206  49     4.641268948885   153.44715876    51.66244966
 Q    257 207 206     2.947669912634    61.43563862   185.21053899
 Q    257 207 206     1.590291839481    81.18046966   170.04034781
 Q    239  81  80     6.353893261270   109.31733381    40.81079299
 Q    260 239  81     3.110078179582    22.69527763   236.77930154
 Q    260 239  81     1.635350260516    43.38387497   219.72349437
 Q    144 143 109     6.125336731229   141.62288085   252.05483958
 Q    263 144 143     3.007337504760    65.59701022   113.25202184
 Q    263 144 143     1.581284166692    56.87244562    89.01002788
 Q    222 221 146     4.832528920396   159.99654362   272.26526753
 Q    266 222 221     2.994664452989    52.09644291    47.60264060
 Q    266 222 221     1.602371877942    33.77668913    29.89411793
 Q     58  56  28     3.712626583883    94.81160378    98.59486502
 Q    269  58  56     2.875117552512    60.76171694   219.64015339
 Q    269  58  56     1.556703123536    74.72772917   198.24943412
 Q    264 263 144     4.410598126278   122.28599430   321.54884233
 Q    272 264 263     3.009118153566    74.15098107   202.98378824
 Q    273 272 264     1.626592129479    22.77119188   195.15756844
 Q    110  34  32     6.789220846037    89.77742494   301.37475135
 Q    275 110  34     3.094711432641   136.61464243   275.57867514
 Q    276 275 110     1.656935323213    23.81996836   196.76579421
 Q    204 203 205     5.928200697706   124.38423909   149.27047035
 Q    278 204 203     2.914531177633    54.33432550   344.78235561
 Q    279 278 204     1.591414213705    26.07895805   281.58720898
 Q    139 137  54     4.063350635359    99.08304797   108.35599759
 Q    281 139 137     2.858612901731   127.18960600    61.99941573
 Q    282 281 139     1.557735077991    24.67469007   227.97090237
 Q    244 243 242     3.751760820869   126.58236872   233.69773464
 Q    284 244 243     2.984212048585   158.90973476   301.43977105
 Q    285 284 244     1.635786936161    25.29537518   236.69312230
 Q    105 104  28     5.167666798346   144.41488246   261.84396483
 Q    287 105 104     2.827588569399   132.43221502    74.21814887
 Q    288 287 105     1.575174868254    26.20929754   241.31541422
 Q     98  23  12     3.927767471093   120.38106618    37.03165290
 Q    290  98  23     2.874496456060   149.09378868    63.49464618
 Q    290  98  23     1.601034152474   169.01659285     7.37550647
 Q    240 239  81     4.560038769619   118.98451195   188.49220255
 Q    293 240 239     2.766819788676    73.32477700   248.03775752
 Q    293 240 239     1.555211313779    62.46722632   219.47315739
 Q    153 152  52     3.709402919175   134.76148214   198.43196142
 Q    296 153 152     2.729198982768    64.03932294   160.49310856
 Q    297 296 153     1.531844221947    28.23697887   296.93076232
 Q    149  67  65     4.443911091489   155.27881750   244.56746578
 Q    299 149  67     3.167138154343    60.53953217    99.50489900
 Q    300 299 149     1.678774668763    20.60947839   341.03394321
 Q    260 239  81     7.087883857274   112.87116814   325.03495356
 Q    302 260 239     3.099438914252   118.03066481    89.88426028
 Q    302 260 239     1.648941716780   102.11169090    72.88225018
 Q     69  68  31     5.778113844549   118.53323088   215.75875098
 Q    305  69  68     2.858487976006   174.73168263   161.58059075
 Q    306 305  69     1.565852206856    25.11499340   168.57478184
 Q    204 203 205     5.988494114748   107.92227812   258.61103559
 Q    308 204 203     2.815248009146    82.51980269   352.65234395
 Q    309 308 204     1.531261306205    23.84833388   155.81689653
 Q    219 218 152     5.172639893974    94.92205974     0.10120173
 Q    311 219 218     2.926880164201   114.38700640    59.79976936
 Q    312 311 219     1.596119566949    26.85596380    21.88992283
 Q    152  52  50     4.733301884135    94.59281627    76.92777138
 Q    314 152  52     3.033525513473    72.97723910   285.47803162
 Q    315 314 152     1.615577700722    21.85000640   334.84001163
 Q     95  26  19     3.113234192901   108.12823405    23.08363830
 Q    317  95  26     2.908275627208   140.04069034    54.75841684
 Q    317  95  26     1.586582371224   163.73290043    54.22653120
 Q    307 306 305     6.244022328227   105.78312574   159.33431927
 Q    320 307 306     2.963196632149    36.28963304   218.13676284
 Q    321 320 307     1.589730355214    24.80752218   169.11423815
 Q    170 119  66     4.846733102165    12.50904712   160.04449161
 Q    323 170 172     2.816199202879    72.82288957   112.39848213
 Q    323 170 172     1.536848170515    48.49353233   122.87281511
 Q    255 254 239     5.625419839819    83.34609896    45.72800268
 Q    326 255 254     2.810423679814    89.08109503   158.06068707
 Q    326 255 254     1.510362947556    64.26203571   152.82472442
 Q    180 179 127     4.220524687083   140.38198617   317.76834664
 Q    329 180 179     2.672877169151    75.62823440    91.93838830
 Q    329 180 179     1.520378336031    63.91137123    64.11442620
 Q    213 212 165     5.061150881921    90.80880906   144.21015453
 Q    332 213 212     2.975223618151    65.47656560    21.96194429
 Q    332 213 212     1.620323080738    79.96379049    41.58569388
 Q    114 113  99     6.418006290764    80.17193997   179.00479736
 Q    335 114 113     2.736059807202    44.74677009   105.21265517
 Q    335 114 113     1.501589275860    70.03405661    92.23692438
 Q    103 101  36     3.986919100043    85.75871571   192.54693688
 Q    338 103 101     2.906863201912    79.91309034   227.33577202
 Q    339 338 103     1.573019657329    23.22298592   146.92983385
 Q    315 314 152     5.057021533540   131.73929540    50.20868353
 Q    341 315 314     2.842514970059   169.99500143   170.37106408
 Q    341 315 314     1.599695308349   158.36125322   286.08894452
 Q    196 195 194     3.720985444737   103.88702400   151.85343555
 Q    344 196 195     2.993471739682   137.92386095   102.28209263
 Q    344 196 195     1.611483281664   159.85362671    78.21891092
 Q    282 281 139     8.364231858920   104.87932231    97.20858994
 Q    347 282 281     2.864540598093    52.97448491    52.71417121
 Q    348 347 282     1.569041782531    26.30290521   278.46476093
 Q    299 149  67     6.343262041241   111.53473175   161.27644362
 Q    350 299 149     3.079789826904    67.11417180   263.47375980
 Q    350 299 149     1.614693300655    76.52179820   244.33912720
 Q    179 127 126     5.245207136410    83.54016832   151.90034152
 Q    353 179 127     2.810233075850    63.22306727   334.52079506
 Q    354 353 179     1.547846056750    27.08366149   233.64705834
 Q    252 251  57     4.984222087106   134.40750225   223.83619548
 Q    356 252 251     2.806609141097    76.38210767   174.39526325
 Q    357 356 252     1.575854848803    28.01395686     6.73906520
 Q    187 186 185     3.739461964452   100.45253835   221.59887316
 Q    359 187 186     2.910791729022   132.00896626   185.46514295
 Q    359 187 186     1.585681799350   154.51576807   205.31566967
 Q    239  81  80     4.523082298994   127.26915808   158.46887990
 Q    362 239  81     3.024506529752    76.28896692   253.16860959
 Q    362 239  81     1.619661769338    54.71185423   253.66347918
 Q    273 272 264     3.798208502225   135.21539640   333.87682049
 Q    365 273 272     3.058321939319    69.83760420   111.22147753
 Q    365 273 272     1.632290260021    65.32416279    88.37017945
 Q    154 152  52     4.115873842658    96.89241573   137.89680063
 Q    368 154 152     2.891404493774   122.09395130    25.97001013
 Q    368 154 152     1.587482432207   142.54753584     6.15344031
 Q    151 150 149     4.162076228917    79.13915045   285.34084181
 Q    371 151 150     3.012083562325   142.84362370   356.99681985
 Q    371 151 150     1.630648611954   156.15520993   318.32148370
 Q    163 162 161     3.768570677736   128.09134487   250.26611495
 Q    374 163 162     2.929867866204   140.69868557   239.43785270
 Q    374 163 162     1.576081443793   162.42342014   240.54377383
 Q    126 125 127     5.132337540475    81.77219696   153.10536118
 Q    377 126 125     2.689127431711   134.70226697    63.23365993
 Q    378 377 126     1.477495160624    26.56979455    30.01420917
 Q    304 302 260     4.283388500242   107.26465065   351.21000658
 Q    380 304 302     3.054933863167   133.97957731   196.54640582
 Q    380 304 302     1.651754689406   151.69818974   171.93531679
 Q    340 339 338     6.135821738443    87.97084036   220.43894681
 Q    383 340 339     2.907293143120   133.42959101    23.51919778
 Q    383 340 339     1.554866846727   113.72493062    40.96924208
 Q     92  70  68     4.290094543045    95.30892643   288.03024503
 Q    386  92  70     2.901883534750    92.94812214    93.55195513
 Q    387 386  92     1.582864209790    24.48270707   184.47230947
 Q    111 110  34     5.073131622070    99.66287228   132.89565541
 Q    389 111 110     2.866098480561   116.29329899   325.56831801
 Q    390 389 111     1.577779868917    25.96397755    88.89707788
 Q    189 188 190     4.626704140544   143.34068782    79.23261726
 Q    392 189 188     3.060247963575    60.82164279   145.81223315
 Q    392 189 188     1.641344367069    56.06323549   120.38295743
 Q    323 170 172     6.769599350338    83.81243789   274.22874269
 Q    395 323 170     2.947669912634    73.54953615    57.84366291
 Q    396 395 323     1.571997736629    23.49509970    98.21801371
 Q    169 167  60     4.004570010913    96.18373760   351.77237586
 Q    398 169 167     2.705544076991    92.34613411   275.19016815
 Q    398 169 167     1.547499950222   122.53889918   279.56511782
 Q     48  47  30     4.138931655123   138.80057429    46.77731160
 Q    401  48  47     2.945427808292    59.30575261   229.99191888
 Q    402 401  48     1.613476459027    26.49806820   304.76430153
 Q    158  54  53     4.413956917537    77.06919033   293.35189555
 Q    404 158  54     2.919122294775    93.39864253   338.31351303
 Q    405 404 158     1.596678804403    24.12338071    19.57927158
 Q    125  24  23     4.239098428696   141.07265440   247.20557644
 Q    407 125  24     2.903605866998    78.94710020   138.02401356
 Q    408 407 125     1.570861489472    24.01445071    28.40215130
 Q    267 266 222     7.298503004654   103.73219513    85.91675987
 Q    410 267 266     2.737756022224    38.75919628   183.10694662
 Q    410 267 266     1.524366066665    21.07958047   138.14204435
 Q     35   3   1     4.057678110590   136.13916269   157.94025892
 Q    413  35   3     2.927612128241   130.80835114    65.01892200
 Q    413  35   3     1.561284366883   152.62004949    52.01190478
 Q    297 296 153     4.942058378031   142.56523213    66.99147705
 Q    416 297 296     3.139050695924    56.49710879   227.85836250
 Q    417 416 297     1.650240607660    20.88422742   300.90612557
 Q    265 263 144     3.685402025992   100.83610085   225.06616070
 Q    419 265 263     2.913918482136   129.16440305    40.17194888
 Q    420 419 265     1.568927980770    24.42925963   206.92106067
 Q    310 309 308     3.554594448314    86.78430282   250.21929682
 Q    422 310 309     3.085871280359   161.84359417   246.07847198
 Q    422 310 309     1.636769030404   170.54781047   137.78882061
 Q    146 119  66     5.361596313261    91.17990895   184.94182527
 Q    425 146 119     2.753169496133    83.57724918   324.00933508
 Q    425 146 119     1.524600314237    57.79622232   322.55698854
 Q    105 104  28     4.003811953881   136.25395545   166.64552895
 Q    428 105 104     3.026218074860    80.14876694   196.75581098
 Q    429 428 105     1.642757960147    24.11742437   305.15218402
 Q    418 417 416     6.146172655809   104.51587657   191.19232356
 Q    431 418 417     2.988098638352    32.23814336   223.69835569
 Q    431 418 417     1.605711315836    54.13316409   210.18947967
 Q     98  23  12     3.225347895535   112.20533238   129.92777310
 Q    434  98  23     2.851546017340   141.37165599   355.77711791
 Q    435 434  98     1.539054034935    25.62296774   159.73660400
 Q    405 404 158     4.864274001072    86.51795360   220.92895762
 Q    437 405 404     3.017473127745    84.84505172   156.87976372
 Q    437 405 404     1.630429600656    77.00492832   179.51708782
 Q    322 321 320     3.696963151475    94.20929587   156.12459573
 Q    440 322 321     2.749795035481   123.28495403   104.10395827
 Q    441 440 322     1.517792456819    28.63345996   221.12158760
 Q    101  36  35     3.561218857099    87.07116389   172.02574801
 Q    443 101  36     2.778925648951   131.21368030   127.71514513
 Q    444 443 101     1.544150254295    26.12078733   164.17256956
 Q    392 189 188     4.366616965114   132.08511315   205.29602492
 Q    446 392 189     2.975583676679    91.57649277   159.71764359
 Q    446 392 189     1.615246107443    79.07576867   139.51227715
 Q     40  38  17     4.279176239524   156.48743862    51.03241151
 Q    449  40  38     3.229939455405    76.52936483   159.07346066
 Q    449  40  38     1.712367179536    62.95767961   141.73649408
 Q    337 335 114     3.987546037489    91.88660535   250.67838378
 Q    452 337 335     2.873005276750   149.94383566   358.50552913
 Q    453 452 337     1.543224920726    23.46359091   160.02378619
 Q    437 405 404     7.038843015093   108.11935652   312.64228498
 Q    455 437 405     2.850794522791    80.28618523   333.45909554
 Q    456 455 437     1.552223393030    24.36301645   230.35977986
 Q    199 197 115     3.626797528101   107.15523657   314.35552728
 Q    458 199 197     3.106229249193   160.05023049    13.18402565
 Q    459 458 199     1.663173725594    21.67431124   162.32947931
 Q    451 449  40     3.808677273383    82.79357197   253.14521937
 Q    461 451 449     2.924194728503   144.54952761   247.48283512
 Q    462 461 451     1.598802122736    25.88934190   175.60418816
 Q     38  17   9     3.238496625123   109.26070442   205.33776814
 Q    464  38  17     2.834022226339   155.21205644    31.94417461
 Q    465 464  38     1.553832987381    26.44506090   211.24809156
 Q    439 437 405     4.689187005922    83.14863417   106.10823299
 Q    467 439 437     2.673812232034   137.89326957    11.07810642
 Q    467 439 437     1.500518708648   164.97726153   358.75286296
 Q    349 348 347     4.061152922702   116.07081163   218.50106864
 Q    470 349 348     3.012439215212   155.27504218   337.66348489
 Q    470 349 348     1.621314542076   162.81442192    41.64020277
 Q     71   9   7     4.810791437915   116.50217962   321.85574607
 Q    473  71   9     2.965425301836    96.48216757   202.40160780
 Q    474 473  71     1.587932271387    23.79875847   173.25590898
 Q    348 347 282     4.324335919630   106.84853285   131.19954752
 Q    476 348 347     2.880701394542    69.57092412   144.85109043
 Q    476 348 347     1.591414213705    56.52992283   169.80071605
 Q    355 354 353     3.869695890193   118.03723977   121.93622916
 Q    479 355 354     3.119193199276   156.20853060   151.73797441
 Q    480 479 355     1.663495765238    23.58787754   136.25215664
 Q    259 257 207     3.808911669390   101.48379320   184.55201706
 Q    482 259 257     2.761587608176   143.10365384   122.59627188
 Q    482 259 257     1.523311506825   165.51166347    89.28945482
 Q    403 402 401     4.149272322041   102.62637315   245.11009897
 Q    485 403 402     2.931817375105   165.23265977   168.36031299
 Q    486 485 403     1.561284366883    22.19803957    61.91152383
 Q    427 425 146     4.250875827907   113.86670349   291.45121173
 Q    488 427 425     2.883427337372   126.31061259   143.55596717
 Q    489 488 427     1.542877777561    23.54136062   105.71904153
 Q    472 470 349     3.645016710001    98.30722186    74.78463538
 Q    491 472 470     2.710291574635   152.77294159   238.21695789
 Q    492 491 472     1.499209199430    29.56374416   203.34665867
 Q    110  34  32     3.983603648747   126.29842006   330.44990971
 Q    494 110  34     3.051132410553    80.83705072    13.06787547
 Q    494 110  34     1.617345050027    66.35853549   354.80070710
 Q    247 246 245     3.704007841560    93.25261232   108.71385865
 Q    497 247 246     2.698208652528   147.56622733    70.74704457
 Q    498 497 247     1.528460216104    28.51214065   164.64243244
 Q    122  21  20     3.691549893598    88.74167927   247.69181362
 Q    500 122  21     2.660020284891    91.20652782    75.02043653
 Q    500 122  21     1.508233508645    91.63186689   103.50612026
 Q    259 257 207     3.787852214571   136.59455170   257.05820325
 Q    503 259 257     2.821203530889   143.90373919   326.54179625
 Q    504 503 259     1.544265882005    26.43859455   212.93038770
 Q    206  49  47     4.459193128838   107.19324738   318.99460387
 Q    506 206  49     2.740949881892    69.22146699   320.50401596
 Q    506 206  49     1.524600314237    51.19651393   296.39621669
 Q    385 383 340     3.731718710304    87.41082056    60.82844199
 Q    509 385 383     3.045567906080   138.69021216    47.56987442
 Q    510 509 385     1.609043823017    22.19348711   160.67005027
 Q    341 315 314     3.597881740060    86.38554925   228.17198738
 Q    512 341 315     2.930599084018   129.02908556    44.82942172
 Q    512 341 315     1.618669295650   148.56012262    19.62860597
 Q    226 224 225     3.754472576370   114.31590776   188.94355761
 Q    515 226 224     3.017118068248   133.06794982   334.49949215
 Q    516 515 226     1.638077573476    24.49659864   199.98099067
 Q     88  86  24     4.454626047252   141.82389736   128.76676147
 Q    518  88  86     3.021021427569    87.29878491   227.82156238
 Q    518  88  86     1.631962062519    68.04260755   240.24619975
 Q    169 167  60     4.769939784769   110.80753496    91.71580969
 Q    521 169 167     2.849040264644   113.39092291   266.73681750
 Q    521 169 167     1.549460198328   122.01162014   295.88256224
 Q    148 146 119     4.100444449826   104.38462794   311.59229451
 Q    524 148 146     2.942213168704   123.18030840   316.18409398
 Q    524 148 146     1.561741752089   141.04967715   337.92377597
 Q    135 134  38     4.465235317391   129.52928102    47.33268879
 Q    527 135 134     3.041167684309    64.13193251   116.78889458
 Q    527 135 134     1.652727295216    54.26661529    90.79786558
 Q     62  21  20     4.937250839203   154.63636900    83.09020035
 Q    530  62  21     2.587545073677    63.32729882   210.96821603
 Q    531 530  62     1.482802965689    32.09636566   211.94270803
 Q    196 195 194     3.615357742334    96.70152214   238.60377583
 Q    533 196 195     2.891280984900   151.25390729   135.28784056
 Q    533 196 195     1.565738173269   152.96129083    79.19972437
 Q     55  53  45     4.463995535236   164.08836499   216.39356355
 Q    536  55  53     2.849040264644    75.45032981    81.71085102
 Q    537 536  55     1.520495771503    23.92966010    16.21300636
 Q    468 467 439     5.005313440776   146.92476324   193.27063438
 Q    539 468 467     2.908950892531    98.54178229   306.54183975
 Q    539 468 467     1.580493552795   107.63174067   282.59020228
 Q    329 180 179     4.050322810096   102.75777728   204.08677780
 Q    542 329 180     2.874682799086    81.94447792    99.52707128
 Q    543 542 329     1.539170045491    25.73768852    29.39622194
 Q    442 441 440     4.226781327940   102.01920697   122.84051090
 Q    545 442 441     2.936928679046   133.24690268   153.04516230
 Q    546 545 442     1.612701627218    25.31076760   171.28410862
 Q    216 215 217     4.016990625074   134.23866334   256.06921191
 Q    548 216 215     3.046505797520    95.65863885   244.83182873
 Q    548 216 215     1.587144969153    73.64596095   244.90462892
 Q    394 392 189     3.920988196940    92.08605098   233.07412600
 Q    551 394 392     2.910116890847   157.30172776     6.05275577
 Q    552 551 394     1.593992675253    24.82894756   179.66413695
 Q    192 191  47     4.262453131057   134.67203030    19.61312098
 Q    554 192 191     3.045098852034    72.55390941   225.67280712
 Q    555 554 192     1.648508525726    23.43017978    95.04335130
 Q    139 137  54     4.493695636196    80.05366601   283.63263270
 Q    557 139 137     2.716477209408    99.91858598   120.95305549
 Q    558 557 139     1.511544672913    27.48937034   203.54558563
 Q    294 293 240     4.115353230386   146.66089913   129.56000366
 Q    560 294 293     2.867780043065    81.89931971   268.66000049
 Q    560 294 293     1.565281955843    71.51580936   244.41175431
 Q    229 227 162     4.111967643954    79.70466157   308.55706126
 Q    563 229 227     2.851483400359   138.39173141    83.02393627
 Q    563 229 227     1.586807434331   161.21186893   110.87260345
 Q    276 275 110     4.104405118448   153.21980981    11.50772008
 Q    566 276 275     2.866534535930    69.41664705    27.70289067
 Q    566 276 275     1.560140317219    74.07506179    52.86794186
 Q    322 321 320     3.676670902553    83.86574318    71.81838360
 Q    569 322 321     2.791746596599   130.44202563    70.04501797
 Q    569 322 321     1.535220768622   154.19474395    88.98267370
 Q    465 464  38     4.455347476640   150.20518902    83.16522879
 Q    572 465 464     2.849792221794    77.30919464   355.28733510
 Q    572 465 464     1.575401561048    72.57762103   329.38932001
 Q    190 189 188     3.867341962095   100.30138664   110.65761984
 Q    575 190 189     2.600554293644   146.32779020   318.15123345
 Q    576 575 190     1.425459892820    29.26182856   159.23325201
 Q    200  89  43     4.037385622596   104.52497955   266.38290519
 Q    578 200  89     2.846595032070   103.73630140   331.68291276
 Q    579 578 200     1.565966232140    24.67452875   159.57351484
 Q    148 146 119     3.518952189613   126.32113494   233.25788769
 Q    581 148 146     2.979960904174   130.29279806   141.52079712
 Q    582 581 148     1.619110470173    23.34478323   187.48629061
 Q    418 417 416     3.527314429278    96.12782612   254.10233181
 Q    584 418 417     2.823797218043   141.24162434    24.32979508
 Q    585 584 418     1.527408482967    26.04901141   205.30685167
 Q    310 309 308     4.178389176050   117.46374533   148.95383472
 Q    587 310 309     2.945549046754   126.82635763   100.09600348
 Q    588 587 310     1.569610667573    24.33978375   143.80685689
 Q    232 231 230     3.881858111126   121.23408302   251.48169217
 Q    590 232 231     2.801132576849   130.57636031    57.91990800
 Q    590 232 231     1.539981874679   158.30228155    62.86662882
 Q    424 422 423     6.428680551945   104.18582674   242.82156326
 Q    593 424 422     2.990607286980    16.07227706   239.70584430
 Q    594 593 424     1.622415455181    24.22036313   150.78022216
 Q    522 521 169     3.907714223569   152.23586832   260.00395532
 Q    596 522 521     3.118677966067    86.46533475    76.79513776
 Q    596 522 521     1.658120272072    66.45191212    82.43877471
 Q    484 482 483     3.690098565396   108.36704013   217.82085765
 Q    599 484 482     3.078224082612   152.03431298   169.63748471
 Q    600 599 484     1.656288630159    21.71381479   227.81977586
 Q    523 521 169     3.782946645787    91.96912974    42.32224064
 Q    602 523 521     3.058438702589   147.81708328   138.93648424
 Q    603 602 523     1.646883044451    23.85289063   217.92054757
 Q    214 212 165     4.816466708230    95.31618022   212.35493276
 Q    605 214 212     2.859050098782   119.43935777    72.09537643
 Q    606 605 214     1.573587104285    25.18245524   213.97433426
 Q    299 149  67     4.171717571300   154.28142711   249.08402397
 Q    608 299 149     2.941363432031    57.75696095   119.89833929
 Q    609 608 299     1.608044796022    23.98754960   295.42899650
 Q    385 383 340     4.103839542675   101.93427819   331.23389841
 Q    611 385 383     2.940270552609   124.25653062   140.31325965
 Q    611 385 383     1.607156250688   149.83355643   141.37786215
 Q    469 467 439     3.591374676328    92.58650230   168.16507278
 Q    614 469 467     2.997703723984   141.28770216    19.42797167
 Q    615 614 469     1.594328688891    22.05638864   156.47300872
 Q    596 522 521     4.845554081431   142.87725144   259.53227997
 Q    617 596 522     3.101454547498    59.05806614   224.66952090
 Q    617 596 522     1.632837109264    47.87168169   249.67757867

---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms

 Group   1 Type C   : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11}
 Group   2 Type H   : 5s2p1d contracted to 3s2p1d pattern {311/11/1}
 Group   3 Type O   : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11}
 Group   4 Type Q,> :  contracted to  pattern {}

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4

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

 # Basis set for element : H 
 NewGTO H 
 S 3 
   1      33.8700000000      0.0254948632
   2       5.0950000000      0.1903627659
   3       1.1590000000      0.8521620222
 S 1 
   1       0.3258000000      1.0000000000
 S 1 
   1       0.1027000000      1.0000000000
 P 1 
   1       1.4070000000      1.0000000000
 P 1 
   1       0.3880000000      1.0000000000
 D 1 
   1       1.0570000000      1.0000000000
  end;

 # Basis set for element : C 
 NewGTO C 
 S 8 
   1    8236.0000000000      0.0005424302
   2    1235.0000000000      0.0041964279
   3     280.8000000000      0.0215409141
   4      79.2700000000      0.0836149496
   5      25.5900000000      0.2398716189
   6       8.9970000000      0.4437518201
   7       3.3190000000      0.3535796965
   8       0.3643000000     -0.0091763661
 S 8 
   1    8236.0000000000     -0.0001963922
   2    1235.0000000000     -0.0015259503
   3     280.8000000000     -0.0078904490
   4      79.2700000000     -0.0315148705
   5      25.5900000000     -0.0969100083
   6       8.9970000000     -0.2205415263
   7       3.3190000000     -0.2960691129
   8       0.3643000000      1.0405034329
 S 1 
   1       0.9059000000      1.0000000000
 S 1 
   1       0.1285000000      1.0000000000
 S 1 
   1       0.0440200000      1.0000000000
 P 3 
   1      18.7100000000      0.0394263872
   2       4.1330000000      0.2440889849
   3       1.2000000000      0.8154920089
 P 1 
   1       0.3827000000      1.0000000000
 P 1 
   1       0.1209000000      1.0000000000
 P 1 
   1       0.0356900000      1.0000000000
 D 1 
   1       1.0970000000      1.0000000000
 D 1 
   1       0.3180000000      1.0000000000
 D 1 
   1       0.1000000000      1.0000000000
 F 1 
   1       0.7610000000      1.0000000000
 F 1 
   1       0.2680000000      1.0000000000
  end;

 # Basis set for element : O 
 NewGTO O 
 S 8 
   1   15330.0000000000      0.0005201983
   2    2299.0000000000      0.0040233448
   3     522.4000000000      0.0207290833
   4     147.3000000000      0.0810823271
   5      47.5500000000      0.2362263521
   6      16.7600000000      0.4435182094
   7       6.2070000000      0.3586705887
   8       0.6882000000     -0.0083497972
 S 8 
   1   15330.0000000000     -0.0001972360
   2    2299.0000000000     -0.0015350107
   3     522.4000000000     -0.0079511839
   4     147.3000000000     -0.0321134529
   5      47.5500000000     -0.1002696430
   6      16.7600000000     -0.2340471118
   7       6.2070000000     -0.3014109278
   8       0.6882000000      1.0349196495
 S 1 
   1       1.7520000000      1.0000000000
 S 1 
   1       0.2384000000      1.0000000000
 S 1 
   1       0.0737600000      1.0000000000
 P 3 
   1      34.4600000000      0.0411634896
   2       7.7490000000      0.2577628359
   3       2.2800000000      0.8024192744
 P 1 
   1       0.7156000000      1.0000000000
 P 1 
   1       0.2140000000      1.0000000000
 P 1 
   1       0.0597400000      1.0000000000
 D 1 
   1       2.3140000000      1.0000000000
 D 1 
   1       0.6450000000      1.0000000000
 D 1 
   1       0.2140000000      1.0000000000
 F 1 
   1       1.4280000000      1.0000000000
 F 1 
   1       0.5000000000      1.0000000000
  end;

 # Basis set for element : Q 
 NewGTO Q 
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 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}
 Group   3 Type O   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   4 Type Q,> :  contracted to  pattern {}

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4

-------------------------------------
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/J basis set for element : O 
 NewAuxJGTO O 
 S 7 
   1    2876.8216605000      0.0168151159
   2    1004.7443032000      0.0340137548
   3     369.7579954000      0.1194951309
   4     142.9442404000      0.2664627624
   5      57.8366425000      0.4202764046
   6      24.3864983000      0.2765077335
   7      10.6622662000      0.0057008815
 S 1 
   1       4.8070437000     -1.0000000000
 S 1 
   1       2.2210770000      1.0000000000
 S 1 
   1       1.0447795000      1.0000000000
 S 1 
   1       0.4968425000      1.0000000000
 S 1 
   1       0.2371384000      1.0000000000
 P 2 
   1      64.2613382000     -0.2731534179
   2      16.3006076000     -0.8168011598
 P 1 
   1       4.3550542000      1.0000000000
 P 1 
   1       1.2019554000      1.0000000000
 P 1 
   1       0.3354196000      1.0000000000
 D 2 
   1       9.2146611000     -0.4661230638
   2       2.8435251000     -0.6600908911
 D 1 
   1       0.9955759000     -1.0000000000
 D 1 
   1       0.3649441000     -1.0000000000
 F 2 
   1       2.6420115000      0.5931563945
   2       0.7345613000      0.5931563945
 G 1 
   1       1.3931000000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : Q 
 NewAuxJGTO Q 
  end;



           ************************************************************
           *        Program running with 32 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 final058.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    619
Number of basis functions                   ...   2932
Number of shells                            ...   1172
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                     ... PARTIAL GENERAL 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            ...   2605
   # of shells in Aux-J                     ...    915
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
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 (  0.5 sec) Dimension = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  2.8 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    261203
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    309458
          la=0 lb=0:  69039 shell pairs
          la=1 lb=0:  75686 shell pairs
          la=1 lb=1:  20605 shell pairs
          la=2 lb=0:  38727 shell pairs
          la=2 lb=1:  22039 shell pairs
          la=2 lb=2:   5721 shell pairs
          la=3 lb=0:  15100 shell pairs
          la=3 lb=1:   8851 shell pairs
          la=3 lb=2:   4492 shell pairs
          la=3 lb=3:    943 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5658.355127583187 Eh

SHARK setup successfully completed in   9.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 372.0 MB


           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final058.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5658.3551275832 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         ....   500
 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      .... 0
 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                        ... 2.316e-06
Time for diagonalization                   ...    1.163 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.376 sec
Total time needed                          ...    2.582 sec

Time for model grid setup =    2.154 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 (   2.7 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    359.961616104
     EX              =   -312.252791337
     EC              =    -12.276344520
     EX+EC           =   -324.529135857
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.1 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ... 4.388
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               ... off
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   464591
Total number of batches                      ...     7455
Average number of points per batch           ...       62
Average number of grid points per atom       ...      751
Time for grid setup =    7.424 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                  ...    59135
Total number of batches                      ...     1169
Average number of points per batch           ...       50
Average number of grid points per atom       ...       96
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                  ...   128851
Total number of batches                      ...     2201
Average number of points per batch           ...       58
Average number of grid points per atom       ...      208
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                  ...   275316
Total number of batches                      ...     4485
Average number of points per batch           ...       61
Average number of grid points per atom       ...      445
UseSFitting                                  ... on

Time for X-Grid setup             =   14.072 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.218 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2840.0718760487   0.000000000000 1.52750678  0.00144320  0.4031951 0.7000
  1  -2841.7079634066  -1.636087357873 1.15929771  0.00105405  0.1528798 0.7000
                               ***Turning on DIIS***
  2  -2842.2256185130  -0.517655106449 0.67225524  0.00075154  0.0345759 0.0000
  3  -2843.1633043605  -0.937685847454 1.05098295  0.00094114  0.0905800 0.0000
  4  -2843.3391940338  -0.175889673267 0.24973505  0.00023143  0.0183369 0.0000
  5  -2843.3451423494  -0.005948315619 0.08173084  0.00007651  0.0044006 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
  6  -2843.34553461  -0.0003922592  0.000190  0.000190  0.018284  0.000020
               *** Restarting incremental Fock matrix formation ***
  7  -2843.34554953  -0.0000149230  0.000085  0.000230  0.009207  0.000033
  8  -2843.34555243  -0.0000028943  0.000101  0.000103  0.003578  0.000008
  9  -2843.34555768  -0.0000052510  0.000020  0.000045  0.004613  0.000008
 10  -2843.34555787  -0.0000001888  0.000012  0.000011  0.002958  0.000002
 11  -2843.34555796  -0.0000000915  0.000004  0.000011  0.003204  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  12 CYCLES          *
               *****************************************************

Old exchange energy                            =    -63.451854044 Eh
New exchange energy                            =    -63.451723837 Eh
Exchange energy change after final integration =      0.000130208 Eh
Total energy after final integration           =  -2843.345427732 Eh
Final COS-X integration done in                =    93.356 sec

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

Total Energy       :        -2843.34542773 Eh          -77371.36257 eV

Components:
Nuclear Repulsion  :         5658.35512758 Eh          153971.67079 eV
Electronic Energy  :        -8501.70055532 Eh         -231343.03336 eV
One Electron Energy:       -15305.92405299 Eh         -416495.36770 eV
Two Electron Energy:         6804.22349768 Eh          185152.33433 eV
Max COSX asymmetry :            0.00003112 Eh               0.00085 eV

Virial components:
Potential Energy   :        -5506.32311293 Eh         -149834.66935 eV
Kinetic Energy     :         2662.97768520 Eh           72463.30678 eV
Virial Ratio       :            2.06773160


DFT components:
N(Alpha)           :      180.000370626492 electrons
N(Beta)            :      180.000370626492 electrons
N(Total)           :      360.000741252984 electrons
E(X)               :     -252.747456413733 Eh       
E(C)               :      -14.577257786117 Eh       
E(XC)              :     -267.324714199850 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    1.7598e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    8.4377e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0586e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3172e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4510e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final058.orca.gbw) ****
             **** DENSITY final058.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final058.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final058.orca.gbw) ****
             **** DENSITY final058.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.172454      -521.7090 
   1   2.0000     -19.167045      -521.5618 
   2   2.0000     -19.164560      -521.4942 
   3   2.0000     -19.163185      -521.4568 
   4   2.0000     -19.150973      -521.1245 
   5   2.0000     -19.148171      -521.0482 
   6   2.0000     -19.146241      -520.9957 
   7   2.0000     -19.145661      -520.9799 
   8   2.0000     -19.143739      -520.9276 
   9   2.0000     -19.143491      -520.9209 
  10   2.0000     -19.142682      -520.8989 
  11   2.0000     -19.141986      -520.8799 
  12   2.0000     -19.140388      -520.8364 
  13   2.0000     -19.140016      -520.8263 
  14   2.0000     -19.135929      -520.7151 
  15   2.0000     -19.134966      -520.6889 
  16   2.0000     -19.133287      -520.6432 
  17   2.0000     -19.133151      -520.6395 
  18   2.0000     -19.132344      -520.6175 
  19   2.0000     -19.131697      -520.6000 
  20   2.0000     -19.130332      -520.5628 
  21   2.0000     -19.127448      -520.4843 
  22   2.0000     -19.127230      -520.4784 
  23   2.0000     -19.125985      -520.4445 
  24   2.0000     -19.124586      -520.4064 
  25   2.0000     -19.124560      -520.4057 
  26   2.0000     -19.123604      -520.3797 
  27   2.0000     -19.121899      -520.3333 
  28   2.0000     -19.121097      -520.3115 
  29   2.0000     -19.116157      -520.1771 
  30   2.0000     -19.115237      -520.1520 
  31   2.0000     -19.113469      -520.1039 
  32   2.0000     -19.101128      -519.7681 
  33   2.0000     -10.223941      -278.2076 
  34   2.0000     -10.212408      -277.8938 
  35   2.0000     -10.166114      -276.6340 
  36   2.0000     -10.154292      -276.3123 
  37   2.0000      -1.063372       -28.9358 
  38   2.0000      -1.051305       -28.6075 
  39   2.0000      -1.045632       -28.4531 
  40   2.0000      -1.045483       -28.4490 
  41   2.0000      -1.042171       -28.3589 
  42   2.0000      -1.041622       -28.3440 
  43   2.0000      -1.035119       -28.1670 
  44   2.0000      -1.029625       -28.0175 
  45   2.0000      -1.027851       -27.9692 
  46   2.0000      -1.024527       -27.8788 
  47   2.0000      -1.023705       -27.8564 
  48   2.0000      -1.022505       -27.8238 
  49   2.0000      -1.020901       -27.7801 
  50   2.0000      -1.019743       -27.7486 
  51   2.0000      -1.015606       -27.6360 
  52   2.0000      -1.012199       -27.5433 
  53   2.0000      -1.011027       -27.5114 
  54   2.0000      -1.010953       -27.5094 
  55   2.0000      -1.010014       -27.4839 
  56   2.0000      -1.006635       -27.3919 
  57   2.0000      -1.005477       -27.3604 
  58   2.0000      -1.004840       -27.3431 
  59   2.0000      -1.004200       -27.3257 
  60   2.0000      -1.003650       -27.3107 
  61   2.0000      -1.002607       -27.2823 
  62   2.0000      -0.999724       -27.2039 
  63   2.0000      -0.998701       -27.1760 
  64   2.0000      -0.998178       -27.1618 
  65   2.0000      -0.997206       -27.1354 
  66   2.0000      -0.995132       -27.0789 
  67   2.0000      -0.990954       -26.9652 
  68   2.0000      -0.983516       -26.7628 
  69   2.0000      -0.975507       -26.5449 
  70   2.0000      -0.796191       -21.6654 
  71   2.0000      -0.709231       -19.2992 
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 1403   0.0000       2.575887        70.0935 
 1404   0.0000       2.579269        70.1855 
 1405   0.0000       2.584157        70.3185 
 1406   0.0000       2.587103        70.3986 
 1407   0.0000       2.589770        70.4712 
 1408   0.0000       2.592585        70.5478 
 1409   0.0000       2.593250        70.5659 
 1410   0.0000       2.602466        70.8167 
 1411   0.0000       2.605501        70.8993 
 1412   0.0000       2.609442        71.0065 
 1413   0.0000       2.614253        71.1374 
 1414   0.0000       2.614922        71.1556 
 1415   0.0000       2.618747        71.2597 
 1416   0.0000       2.621611        71.3377 
 1417   0.0000       2.622072        71.3502 
 1418   0.0000       2.625239        71.4364 
 1419   0.0000       2.631002        71.5932 
 1420   0.0000       2.635863        71.7255 
 1421   0.0000       2.642143        71.8964 
 1422   0.0000       2.648084        72.0580 
 1423   0.0000       2.650063        72.1119 
 1424   0.0000       2.651828        72.1599 
 1425   0.0000       2.655797        72.2679 
 1426   0.0000       2.662597        72.4529 
 1427   0.0000       2.666998        72.5727 
 1428   0.0000       2.672193        72.7141 
 1429   0.0000       2.673878        72.7599 
 1430   0.0000       2.678719        72.8917 
 1431   0.0000       2.685045        73.0638 
 1432   0.0000       2.689131        73.1750 
 1433   0.0000       2.693612        73.2969 
 1434   0.0000       2.697106        73.3920 
 1435   0.0000       2.702090        73.5276 
 1436   0.0000       2.710183        73.7478 
 1437   0.0000       2.714072        73.8537 
 1438   0.0000       2.715653        73.8967 
 1439   0.0000       2.718687        73.9792 
 1440   0.0000       2.728956        74.2587 
 1441   0.0000       2.732166        74.3460 
 1442   0.0000       2.735275        74.4306 
 1443   0.0000       2.746182        74.7274 
 1444   0.0000       2.749743        74.8243 
 1445   0.0000       2.756684        75.0132 
 1446   0.0000       2.759834        75.0989 
 1447   0.0000       2.770463        75.3881 
 1448   0.0000       2.775874        75.5354 
 1449   0.0000       2.782232        75.7084 
 1450   0.0000       2.784762        75.7772 
 1451   0.0000       2.791138        75.9507 
 1452   0.0000       2.805309        76.3363 
 1453   0.0000       2.817228        76.6607 
 1454   0.0000       2.819627        76.7260 
 1455   0.0000       2.828038        76.9548 
 1456   0.0000       2.833872        77.1136 
 1457   0.0000       2.846676        77.4620 
 1458   0.0000       2.852532        77.6213 
 1459   0.0000       2.856902        77.7403 
 1460   0.0000       2.857713        77.7623 
 1461   0.0000       2.868523        78.0565 
 1462   0.0000       2.889286        78.6215 
 1463   0.0000       2.894879        78.7737 
 1464   0.0000       2.906746        79.0966 
 1465   0.0000       2.919795        79.4517 
 1466   0.0000       2.934695        79.8571 
 1467   0.0000       2.947144        80.1959 
 1468   0.0000       2.962104        80.6029 
 1469   0.0000       2.994612        81.4875 
 1470   0.0000       2.997856        81.5758 
 1471   0.0000       3.003530        81.7302 
 1472   0.0000       3.028774        82.4171 
 1473   0.0000       3.072835        83.6161 
 1474   0.0000       3.085585        83.9630 
 1475   0.0000       3.110764        84.6482 
 1476   0.0000       3.117999        84.8451 
 1477   0.0000       3.141237        85.4774 
 1478   0.0000       3.152250        85.7771 
 1479   0.0000       3.183933        86.6392 
 1480   0.0000       3.192639        86.8761 
 1481   0.0000       3.195405        86.9514 
 1482   0.0000       3.197785        87.0161 
 1483   0.0000       3.208584        87.3100 
 1484   0.0000       3.211417        87.3871 
 1485   0.0000       3.222247        87.6818 
 1486   0.0000       3.230866        87.9163 
 1487   0.0000       3.236270        88.0634 
 1488   0.0000       3.239786        88.1591 
 1489   0.0000       3.244898        88.2982 
 1490   0.0000       3.251155        88.4684 
 1491   0.0000       3.261766        88.7572 
 1492   0.0000       3.263528        88.8051 
 1493   0.0000       3.273287        89.0707 
 1494   0.0000       3.277152        89.1758 
 1495   0.0000       3.285603        89.4058 
 1496   0.0000       3.291161        89.5571 
 1497   0.0000       3.292037        89.5809 
 1498   0.0000       3.298242        89.7497 
 1499   0.0000       3.302488        89.8653 
 1500   0.0000       3.303343        89.8885 
 1501   0.0000       3.306923        89.9860 
 1502   0.0000       3.309959        90.0686 
 1503   0.0000       3.312337        90.1333 
 1504   0.0000       3.319703        90.3337 
 1505   0.0000       3.321175        90.3738 
 1506   0.0000       3.325618        90.4947 
 1507   0.0000       3.327890        90.5565 
 1508   0.0000       3.333775        90.7166 
 1509   0.0000       3.337675        90.8228 
 1510   0.0000       3.337937        90.8299 
 1511   0.0000       3.339705        90.8780 
 1512   0.0000       3.345446        91.0342 
 1513   0.0000       3.348472        91.1165 
 1514   0.0000       3.353031        91.2406 
 1515   0.0000       3.353751        91.2602 
 1516   0.0000       3.358580        91.3916 
 1517   0.0000       3.360453        91.4426 
 1518   0.0000       3.365045        91.5675 
 1519   0.0000       3.365411        91.5775 
 1520   0.0000       3.366782        91.6148 
 1521   0.0000       3.371343        91.7389 
 1522   0.0000       3.374986        91.8380 
 1523   0.0000       3.377450        91.9051 
 1524   0.0000       3.380835        91.9972 
 1525   0.0000       3.383680        92.0746 
 1526   0.0000       3.385696        92.1295 
 1527   0.0000       3.388124        92.1956 
 1528   0.0000       3.391230        92.2801 
 1529   0.0000       3.396962        92.4360 
 1530   0.0000       3.401781        92.5672 
 1531   0.0000       3.403902        92.6249 
 1532   0.0000       3.406001        92.6820 
 1533   0.0000       3.409749        92.7840 
 1534   0.0000       3.415133        92.9305 
 1535   0.0000       3.416924        92.9792 
 1536   0.0000       3.418283        93.0162 
 1537   0.0000       3.422285        93.1251 
 1538   0.0000       3.423781        93.1658 
 1539   0.0000       3.428666        93.2987 
 1540   0.0000       3.429714        93.3273 
 1541   0.0000       3.434288        93.4517 
 1542   0.0000       3.436140        93.5021 
 1543   0.0000       3.438713        93.5721 
 1544   0.0000       3.441704        93.6535 
 1545   0.0000       3.442288        93.6694 
 1546   0.0000       3.446652        93.7882 
 1547   0.0000       3.447111        93.8007 
 1548   0.0000       3.448334        93.8339 
 1549   0.0000       3.455413        94.0266 
 1550   0.0000       3.456153        94.0467 
 1551   0.0000       3.458196        94.1023 
 1552   0.0000       3.458693        94.1158 
 1553   0.0000       3.463565        94.2484 
 1554   0.0000       3.464469        94.2730 
 1555   0.0000       3.467197        94.3472 
 1556   0.0000       3.470684        94.4421 
 1557   0.0000       3.474234        94.5387 
 1558   0.0000       3.475905        94.5842 
 1559   0.0000       3.476237        94.5932 
 1560   0.0000       3.480534        94.7101 
 1561   0.0000       3.482170        94.7547 
 1562   0.0000       3.484095        94.8070 
 1563   0.0000       3.487483        94.8992 
 1564   0.0000       3.488392        94.9240 
 1565   0.0000       3.493932        95.0747 
 1566   0.0000       3.495573        95.1194 
 1567   0.0000       3.501030        95.2679 
 1568   0.0000       3.502251        95.3011 
 1569   0.0000       3.504562        95.3640 
 1570   0.0000       3.506751        95.4235 
 1571   0.0000       3.508734        95.4775 
 1572   0.0000       3.511867        95.5627 
 1573   0.0000       3.514077        95.6229 
 1574   0.0000       3.518636        95.7470 
 1575   0.0000       3.520182        95.7890 
 1576   0.0000       3.525467        95.9328 
 1577   0.0000       3.527976        96.0011 
 1578   0.0000       3.536185        96.2245 
 1579   0.0000       3.538570        96.2894 
 1580   0.0000       3.539881        96.3251 
 1581   0.0000       3.542377        96.3930 
 1582   0.0000       3.546779        96.5128 
 1583   0.0000       3.548870        96.5697 
 1584   0.0000       3.550009        96.6007 
 1585   0.0000       3.554808        96.7312 
 1586   0.0000       3.556359        96.7734 
 1587   0.0000       3.559896        96.8697 
 1588   0.0000       3.565510        97.0225 
 1589   0.0000       3.565800        97.0303 
 1590   0.0000       3.568780        97.1114 
 1591   0.0000       3.572618        97.2159 
 1592   0.0000       3.577680        97.3536 
 1593   0.0000       3.579532        97.4040 
 1594   0.0000       3.582762        97.4919 
 1595   0.0000       3.586891        97.6043 
 1596   0.0000       3.588625        97.6514 
 1597   0.0000       3.590125        97.6923 
 1598   0.0000       3.594057        97.7993 
 1599   0.0000       3.597960        97.9055 
 1600   0.0000       3.600622        97.9779 
 1601   0.0000       3.601390        97.9988 
 1602   0.0000       3.603246        98.0493 
 1603   0.0000       3.607073        98.1534 
 1604   0.0000       3.610215        98.2390 
 1605   0.0000       3.611591        98.2764 
 1606   0.0000       3.614186        98.3470 
 1607   0.0000       3.616743        98.4166 
 1608   0.0000       3.619663        98.4960 
 1609   0.0000       3.623596        98.6031 
 1610   0.0000       3.626617        98.6853 
 1611   0.0000       3.628402        98.7338 
 1612   0.0000       3.631969        98.8309 
 1613   0.0000       3.638414        99.0063 
 1614   0.0000       3.640819        99.0717 
 1615   0.0000       3.641393        99.0873 
 1616   0.0000       3.644221        99.1643 
 1617   0.0000       3.647386        99.2504 
 1618   0.0000       3.648753        99.2876 
 1619   0.0000       3.651035        99.3497 
 1620   0.0000       3.652761        99.3967 
 1621   0.0000       3.658598        99.5555 
 1622   0.0000       3.660225        99.5998 
 1623   0.0000       3.662741        99.6682 
 1624   0.0000       3.662884        99.6721 
 1625   0.0000       3.668205        99.8169 
 1626   0.0000       3.671613        99.9097 
 1627   0.0000       3.674439        99.9866 
 1628   0.0000       3.679489       100.1240 
 1629   0.0000       3.681319       100.1738 
 1630   0.0000       3.682657       100.2102 
 1631   0.0000       3.684850       100.2699 
 1632   0.0000       3.685733       100.2939 
 1633   0.0000       3.686163       100.3056 
 1634   0.0000       3.690939       100.4355 
 1635   0.0000       3.691943       100.4629 
 1636   0.0000       3.694821       100.5412 
 1637   0.0000       3.698884       100.6518 
 1638   0.0000       3.699189       100.6601 
 1639   0.0000       3.701823       100.7317 
 1640   0.0000       3.703595       100.7799 
 1641   0.0000       3.708600       100.9161 
 1642   0.0000       3.711573       100.9970 
 1643   0.0000       3.713650       101.0536 
 1644   0.0000       3.716306       101.1258 
 1645   0.0000       3.719194       101.2044 
 1646   0.0000       3.719671       101.2174 
 1647   0.0000       3.721467       101.2663 
 1648   0.0000       3.727210       101.4225 
 1649   0.0000       3.728787       101.4655 
 1650   0.0000       3.733646       101.5977 
 1651   0.0000       3.735723       101.6542 
 1652   0.0000       3.742347       101.8344 
 1653   0.0000       3.743371       101.8623 
 1654   0.0000       3.747314       101.9696 
 1655   0.0000       3.749320       102.0242 
 1656   0.0000       3.752868       102.1207 
 1657   0.0000       3.754243       102.1582 
 1658   0.0000       3.756295       102.2140 
 1659   0.0000       3.757626       102.2502 
 1660   0.0000       3.761038       102.3430 
 1661   0.0000       3.763715       102.4159 
 1662   0.0000       3.767616       102.5220 
 1663   0.0000       3.769546       102.5746 
 1664   0.0000       3.771533       102.6286 
 1665   0.0000       3.772537       102.6560 
 1666   0.0000       3.776454       102.7625 
 1667   0.0000       3.778834       102.8273 
 1668   0.0000       3.780314       102.8676 
 1669   0.0000       3.782324       102.9223 
 1670   0.0000       3.789189       103.1091 
 1671   0.0000       3.791858       103.1817 
 1672   0.0000       3.794804       103.2619 
 1673   0.0000       3.796796       103.3161 
 1674   0.0000       3.798772       103.3698 
 1675   0.0000       3.800383       103.4137 
 1676   0.0000       3.801996       103.4576 
 1677   0.0000       3.803376       103.4951 
 1678   0.0000       3.808277       103.6285 
 1679   0.0000       3.808974       103.6474 
 1680   0.0000       3.811845       103.7256 
 1681   0.0000       3.819497       103.9338 
 1682   0.0000       3.822614       104.0186 
 1683   0.0000       3.823270       104.0365 
 1684   0.0000       3.828656       104.1830 
 1685   0.0000       3.831037       104.2478 
 1686   0.0000       3.835941       104.3813 
 1687   0.0000       3.838201       104.4428 
 1688   0.0000       3.840046       104.4930 
 1689   0.0000       3.840628       104.5088 
 1690   0.0000       3.847502       104.6959 
 1691   0.0000       3.851523       104.8053 
 1692   0.0000       3.851944       104.8167 
 1693   0.0000       3.853985       104.8723 
 1694   0.0000       3.856823       104.9495 
 1695   0.0000       3.859063       105.0104 
 1696   0.0000       3.861246       105.0698 
 1697   0.0000       3.864552       105.1598 
 1698   0.0000       3.868245       105.2603 
 1699   0.0000       3.871159       105.3396 
 1700   0.0000       3.874074       105.4189 
 1701   0.0000       3.874677       105.4353 
 1702   0.0000       3.879530       105.5674 
 1703   0.0000       3.882423       105.6461 
 1704   0.0000       3.886687       105.7621 
 1705   0.0000       3.889212       105.8308 
 1706   0.0000       3.889459       105.8376 
 1707   0.0000       3.892954       105.9327 
 1708   0.0000       3.895687       106.0070 
 1709   0.0000       3.900632       106.1416 
 1710   0.0000       3.901812       106.1737 
 1711   0.0000       3.904837       106.2560 
 1712   0.0000       3.906882       106.3117 
 1713   0.0000       3.909567       106.3847 
 1714   0.0000       3.912127       106.4544 
 1715   0.0000       3.914124       106.5087 
 1716   0.0000       3.917722       106.6066 
 1717   0.0000       3.918025       106.6149 
 1718   0.0000       3.920749       106.6890 
 1719   0.0000       3.921740       106.7160 
 1720   0.0000       3.924915       106.8024 
 1721   0.0000       3.925806       106.8266 
 1722   0.0000       3.927492       106.8725 
 1723   0.0000       3.928204       106.8919 
 1724   0.0000       3.930368       106.9508 
 1725   0.0000       3.932378       107.0054 
 1726   0.0000       3.932714       107.0146 
 1727   0.0000       3.935336       107.0859 
 1728   0.0000       3.936479       107.1170 
 1729   0.0000       3.938548       107.1733 
 1730   0.0000       3.940583       107.2287 
 1731   0.0000       3.943591       107.3106 
 1732   0.0000       3.945911       107.3737 
 1733   0.0000       3.947374       107.4135 
 1734   0.0000       3.948308       107.4389 
 1735   0.0000       3.952843       107.5623 
 1736   0.0000       3.955522       107.6352 
 1737   0.0000       3.957074       107.6775 
 1738   0.0000       3.959447       107.7420 
 1739   0.0000       3.963152       107.8429 
 1740   0.0000       3.963605       107.8552 
 1741   0.0000       3.964662       107.8839 
 1742   0.0000       3.966386       107.9308 
 1743   0.0000       3.968203       107.9803 
 1744   0.0000       3.969679       108.0205 
 1745   0.0000       3.971471       108.0692 
 1746   0.0000       3.973090       108.1133 
 1747   0.0000       3.974836       108.1608 
 1748   0.0000       3.975877       108.1891 
 1749   0.0000       3.979352       108.2837 
 1750   0.0000       3.980227       108.3075 
 1751   0.0000       3.983631       108.4001 
 1752   0.0000       3.985291       108.4453 
 1753   0.0000       3.986179       108.4695 
 1754   0.0000       3.987792       108.5133 
 1755   0.0000       3.991678       108.6191 
 1756   0.0000       3.992498       108.6414 
 1757   0.0000       3.995337       108.7186 
 1758   0.0000       3.996726       108.7564 
 1759   0.0000       3.998929       108.8164 
 1760   0.0000       4.000733       108.8655 
 1761   0.0000       4.002996       108.9271 
 1762   0.0000       4.005147       108.9856 
 1763   0.0000       4.010609       109.1342 
 1764   0.0000       4.013055       109.2008 
 1765   0.0000       4.013511       109.2132 
 1766   0.0000       4.016237       109.2874 
 1767   0.0000       4.017921       109.3332 
 1768   0.0000       4.019671       109.3808 
 1769   0.0000       4.022859       109.4675 
 1770   0.0000       4.024494       109.5121 
 1771   0.0000       4.027449       109.5925 
 1772   0.0000       4.028735       109.6274 
 1773   0.0000       4.030419       109.6733 
 1774   0.0000       4.034407       109.7818 
 1775   0.0000       4.035953       109.8239 
 1776   0.0000       4.036838       109.8480 
 1777   0.0000       4.037331       109.8614 
 1778   0.0000       4.041125       109.9646 
 1779   0.0000       4.044074       110.0449 
 1780   0.0000       4.044951       110.0687 
 1781   0.0000       4.045425       110.0816 
 1782   0.0000       4.046453       110.1096 
 1783   0.0000       4.048741       110.1718 
 1784   0.0000       4.050765       110.2269 
 1785   0.0000       4.053492       110.3011 
 1786   0.0000       4.054905       110.3396 
 1787   0.0000       4.056609       110.3859 
 1788   0.0000       4.056764       110.3902 
 1789   0.0000       4.057982       110.4233 
 1790   0.0000       4.059793       110.4726 
 1791   0.0000       4.062407       110.5437 
 1792   0.0000       4.063909       110.5846 
 1793   0.0000       4.064588       110.6030 
 1794   0.0000       4.066127       110.6449 
 1795   0.0000       4.068521       110.7101 
 1796   0.0000       4.069619       110.7400 
 1797   0.0000       4.070645       110.7679 
 1798   0.0000       4.071589       110.7936 
 1799   0.0000       4.074729       110.8790 
 1800   0.0000       4.079410       111.0064 
 1801   0.0000       4.080814       111.0446 
 1802   0.0000       4.083846       111.1271 
 1803   0.0000       4.084854       111.1545 
 1804   0.0000       4.086449       111.1979 
 1805   0.0000       4.087593       111.2291 
 1806   0.0000       4.091381       111.3321 
 1807   0.0000       4.092196       111.3543 
 1808   0.0000       4.094242       111.4100 
 1809   0.0000       4.096192       111.4630 
 1810   0.0000       4.096938       111.4834 
 1811   0.0000       4.099968       111.5658 
 1812   0.0000       4.100070       111.5686 
 1813   0.0000       4.103168       111.6529 
 1814   0.0000       4.103928       111.6735 
 1815   0.0000       4.106758       111.7506 
 1816   0.0000       4.107804       111.7790 
 1817   0.0000       4.108145       111.7883 
 1818   0.0000       4.111021       111.8666 
 1819   0.0000       4.115128       111.9783 
 1820   0.0000       4.117248       112.0360 
 1821   0.0000       4.120764       112.1317 
 1822   0.0000       4.122641       112.1828 
 1823   0.0000       4.124472       112.2326 
 1824   0.0000       4.126668       112.2924 
 1825   0.0000       4.128701       112.3477 
 1826   0.0000       4.130749       112.4034 
 1827   0.0000       4.132230       112.4437 
 1828   0.0000       4.135817       112.5413 
 1829   0.0000       4.138161       112.6051 
 1830   0.0000       4.139802       112.6497 
 1831   0.0000       4.145100       112.7939 
 1832   0.0000       4.147475       112.8585 
 1833   0.0000       4.148314       112.8814 
 1834   0.0000       4.153358       113.0186 
 1835   0.0000       4.156125       113.0939 
 1836   0.0000       4.157003       113.1178 
 1837   0.0000       4.159220       113.1781 
 1838   0.0000       4.161922       113.2517 
 1839   0.0000       4.162489       113.2671 
 1840   0.0000       4.164193       113.3135 
 1841   0.0000       4.168457       113.4295 
 1842   0.0000       4.169391       113.4549 
 1843   0.0000       4.174076       113.5824 
 1844   0.0000       4.175443       113.6196 
 1845   0.0000       4.176445       113.6469 
 1846   0.0000       4.179067       113.7182 
 1847   0.0000       4.184095       113.8550 
 1848   0.0000       4.187289       113.9419 
 1849   0.0000       4.188439       113.9732 
 1850   0.0000       4.189784       114.0098 
 1851   0.0000       4.195087       114.1541 
 1852   0.0000       4.196096       114.1816 
 1853   0.0000       4.196797       114.2006 
 1854   0.0000       4.197826       114.2287 
 1855   0.0000       4.201205       114.3206 
 1856   0.0000       4.203215       114.3753 
 1857   0.0000       4.207050       114.4797 
 1858   0.0000       4.209319       114.5414 
 1859   0.0000       4.211807       114.6091 
 1860   0.0000       4.215402       114.7069 
 1861   0.0000       4.217934       114.7758 
 1862   0.0000       4.220987       114.8589 
 1863   0.0000       4.223338       114.9229 
 1864   0.0000       4.226542       115.0101 
 1865   0.0000       4.232350       115.1681 
 1866   0.0000       4.232832       115.1812 
 1867   0.0000       4.234511       115.2269 
 1868   0.0000       4.236098       115.2701 
 1869   0.0000       4.238755       115.3424 
 1870   0.0000       4.239476       115.3620 
 1871   0.0000       4.243692       115.4767 
 1872   0.0000       4.247647       115.5844 
 1873   0.0000       4.247932       115.5921 
 1874   0.0000       4.250912       115.6732 
 1875   0.0000       4.252887       115.7269 
 1876   0.0000       4.255948       115.8102 
 1877   0.0000       4.257923       115.8640 
 1878   0.0000       4.259815       115.9155 
 1879   0.0000       4.262181       115.9798 
 1880   0.0000       4.264653       116.0471 
 1881   0.0000       4.268864       116.1617 
 1882   0.0000       4.273367       116.2842 
 1883   0.0000       4.274113       116.3045 
 1884   0.0000       4.276084       116.3581 
 1885   0.0000       4.279856       116.4608 
 1886   0.0000       4.280085       116.4670 
 1887   0.0000       4.284383       116.5840 
 1888   0.0000       4.287624       116.6722 
 1889   0.0000       4.289133       116.7133 
 1890   0.0000       4.292411       116.8024 
 1891   0.0000       4.294936       116.8712 
 1892   0.0000       4.297675       116.9457 
 1893   0.0000       4.301597       117.0524 
 1894   0.0000       4.303397       117.1014 
 1895   0.0000       4.305688       117.1637 
 1896   0.0000       4.307955       117.2254 
 1897   0.0000       4.313066       117.3645 
 1898   0.0000       4.314903       117.4145 
 1899   0.0000       4.322033       117.6085 
 1900   0.0000       4.325774       117.7103 
 1901   0.0000       4.330109       117.8283 
 1902   0.0000       4.332336       117.8889 
 1903   0.0000       4.339302       118.0784 
 1904   0.0000       4.341893       118.1489 
 1905   0.0000       4.347659       118.3058 
 1906   0.0000       4.350559       118.3847 
 1907   0.0000       4.352246       118.4306 
 1908   0.0000       4.357710       118.5793 
 1909   0.0000       4.359243       118.6210 
 1910   0.0000       4.365187       118.7828 
 1911   0.0000       4.367310       118.8405 
 1912   0.0000       4.371877       118.9648 
 1913   0.0000       4.378019       119.1319 
 1914   0.0000       4.388455       119.4159 
 1915   0.0000       4.391064       119.4869 
 1916   0.0000       4.392738       119.5325 
 1917   0.0000       4.396938       119.6468 
 1918   0.0000       4.400849       119.7532 
 1919   0.0000       4.407440       119.9325 
 1920   0.0000       4.412837       120.0794 
 1921   0.0000       4.416779       120.1867 
 1922   0.0000       4.420583       120.2902 
 1923   0.0000       4.422430       120.3404 
 1924   0.0000       4.423917       120.3809 
 1925   0.0000       4.431171       120.5783 
 1926   0.0000       4.433492       120.6414 
 1927   0.0000       4.438777       120.7853 
 1928   0.0000       4.442584       120.8888 
 1929   0.0000       4.449886       121.0875 
 1930   0.0000       4.450037       121.0917 
 1931   0.0000       4.454111       121.2025 
 1932   0.0000       4.459817       121.3578 
 1933   0.0000       4.462544       121.4320 
 1934   0.0000       4.470126       121.6383 
 1935   0.0000       4.475026       121.7716 
 1936   0.0000       4.483735       122.0086 
 1937   0.0000       4.486371       122.0804 
 1938   0.0000       4.494179       122.2928 
 1939   0.0000       4.496324       122.3512 
 1940   0.0000       4.502999       122.5328 
 1941   0.0000       4.506908       122.6392 
 1942   0.0000       4.512055       122.7793 
 1943   0.0000       4.518322       122.9498 
 1944   0.0000       4.523314       123.0856 
 1945   0.0000       4.527371       123.1960 
 1946   0.0000       4.529738       123.2604 
 1947   0.0000       4.534161       123.3808 
 1948   0.0000       4.539458       123.5249 
 1949   0.0000       4.544958       123.6746 
 1950   0.0000       4.553210       123.8991 
 1951   0.0000       4.563150       124.1696 
 1952   0.0000       4.565916       124.2449 
 1953   0.0000       4.581098       124.6580 
 1954   0.0000       4.581957       124.6814 
 1955   0.0000       4.585390       124.7748 
 1956   0.0000       4.589741       124.8932 
 1957   0.0000       4.593675       125.0003 
 1958   0.0000       4.599359       125.1549 
 1959   0.0000       4.602557       125.2420 
 1960   0.0000       4.606575       125.3513 
 1961   0.0000       4.615702       125.5996 
 1962   0.0000       4.623556       125.8133 
 1963   0.0000       4.626483       125.8930 
 1964   0.0000       4.631547       126.0308 
 1965   0.0000       4.635521       126.1389 
 1966   0.0000       4.637523       126.1934 
 1967   0.0000       4.639375       126.2438 
 1968   0.0000       4.648817       126.5007 
 1969   0.0000       4.653802       126.6364 
 1970   0.0000       4.656174       126.7009 
 1971   0.0000       4.663965       126.9129 
 1972   0.0000       4.667452       127.0078 
 1973   0.0000       4.673162       127.1632 
 1974   0.0000       4.673661       127.1768 
 1975   0.0000       4.674687       127.2047 
 1976   0.0000       4.677578       127.2834 
 1977   0.0000       4.679642       127.3395 
 1978   0.0000       4.684461       127.4707 
 1979   0.0000       4.686009       127.5128 
 1980   0.0000       4.689582       127.6100 
 1981   0.0000       4.691538       127.6632 
 1982   0.0000       4.696837       127.8074 
 1983   0.0000       4.705764       128.0503 
 1984   0.0000       4.709288       128.1462 
 1985   0.0000       4.713807       128.2692 
 1986   0.0000       4.715790       128.3232 
 1987   0.0000       4.717855       128.3794 
 1988   0.0000       4.719859       128.4339 
 1989   0.0000       4.724213       128.5524 
 1990   0.0000       4.725962       128.6000 
 1991   0.0000       4.727364       128.6381 
 1992   0.0000       4.732574       128.7799 
 1993   0.0000       4.733062       128.7932 
 1994   0.0000       4.737279       128.9079 
 1995   0.0000       4.737634       128.9176 
 1996   0.0000       4.738989       128.9544 
 1997   0.0000       4.742130       129.0399 
 1998   0.0000       4.745346       129.1274 
 1999   0.0000       4.748301       129.2079 
 2000   0.0000       4.750028       129.2548 
 2001   0.0000       4.751321       129.2900 
 2002   0.0000       4.756768       129.4382 
 2003   0.0000       4.760117       129.5294 
 2004   0.0000       4.760587       129.5422 
 2005   0.0000       4.762284       129.5883 
 2006   0.0000       4.766238       129.6959 
 2007   0.0000       4.768072       129.7458 
 2008   0.0000       4.770922       129.8234 
 2009   0.0000       4.773018       129.8804 
 2010   0.0000       4.774876       129.9310 
 2011   0.0000       4.776433       129.9733 
 2012   0.0000       4.778816       130.0382 
 2013   0.0000       4.781423       130.1091 
 2014   0.0000       4.782372       130.1350 
 2015   0.0000       4.784668       130.1974 
 2016   0.0000       4.787402       130.2718 
 2017   0.0000       4.789810       130.3374 
 2018   0.0000       4.790400       130.3534 
 2019   0.0000       4.791858       130.3931 
 2020   0.0000       4.794466       130.4641 
 2021   0.0000       4.796137       130.5095 
 2022   0.0000       4.797247       130.5397 
 2023   0.0000       4.803120       130.6995 
 2024   0.0000       4.803404       130.7073 
 2025   0.0000       4.807989       130.8320 
 2026   0.0000       4.809540       130.8742 
 2027   0.0000       4.813073       130.9704 
 2028   0.0000       4.814954       131.0216 
 2029   0.0000       4.816088       131.0524 
 2030   0.0000       4.820902       131.1834 
 2031   0.0000       4.821959       131.2122 
 2032   0.0000       4.822916       131.2382 
 2033   0.0000       4.825556       131.3101 
 2034   0.0000       4.829276       131.4113 
 2035   0.0000       4.830423       131.4425 
 2036   0.0000       4.832607       131.5019 
 2037   0.0000       4.836504       131.6080 
 2038   0.0000       4.838050       131.6500 
 2039   0.0000       4.840236       131.7095 
 2040   0.0000       4.842641       131.7750 
 2041   0.0000       4.849371       131.9581 
 2042   0.0000       4.852683       132.0482 
 2043   0.0000       4.854823       132.1064 
 2044   0.0000       4.857790       132.1872 
 2045   0.0000       4.863984       132.3557 
 2046   0.0000       4.865292       132.3913 
 2047   0.0000       4.868326       132.4739 
 2048   0.0000       4.869154       132.4964 
 2049   0.0000       4.869908       132.5169 
 2050   0.0000       4.874324       132.6371 
 2051   0.0000       4.876188       132.6878 
 2052   0.0000       4.880299       132.7997 
 2053   0.0000       4.882659       132.8639 
 2054   0.0000       4.884753       132.9209 
 2055   0.0000       4.890213       133.0695 
 2056   0.0000       4.891052       133.0923 
 2057   0.0000       4.896262       133.2341 
 2058   0.0000       4.900048       133.3371 
 2059   0.0000       4.900621       133.3527 
 2060   0.0000       4.904520       133.4588 
 2061   0.0000       4.906363       133.5089 
 2062   0.0000       4.908658       133.5714 
 2063   0.0000       4.913468       133.7023 
 2064   0.0000       4.916568       133.7866 
 2065   0.0000       4.917906       133.8230 
 2066   0.0000       4.919703       133.8719 
 2067   0.0000       4.922322       133.9432 
 2068   0.0000       4.924011       133.9892 
 2069   0.0000       4.926727       134.0631 
 2070   0.0000       4.929780       134.1461 
 2071   0.0000       4.932771       134.2275 
 2072   0.0000       4.934559       134.2762 
 2073   0.0000       4.942270       134.4860 
 2074   0.0000       4.944580       134.5489 
 2075   0.0000       4.946082       134.5897 
 2076   0.0000       4.952742       134.7710 
 2077   0.0000       4.955620       134.8493 
 2078   0.0000       4.959124       134.9446 
 2079   0.0000       4.962038       135.0239 
 2080   0.0000       4.970320       135.2493 
 2081   0.0000       4.973580       135.3380 
 2082   0.0000       4.979111       135.4885 
 2083   0.0000       4.982216       135.5730 
 2084   0.0000       4.986022       135.6766 
 2085   0.0000       4.992971       135.8656 
 2086   0.0000       4.995831       135.9435 
 2087   0.0000       4.999603       136.0461 
 2088   0.0000       5.001677       136.1025 
 2089   0.0000       5.007742       136.2676 
 2090   0.0000       5.013138       136.4144 
 2091   0.0000       5.018449       136.5589 
 2092   0.0000       5.019603       136.5903 
 2093   0.0000       5.024607       136.7265 
 2094   0.0000       5.027518       136.8057 
 2095   0.0000       5.029794       136.8677 
 2096   0.0000       5.038127       137.0944 
 2097   0.0000       5.038755       137.1115 
 2098   0.0000       5.042499       137.2134 
 2099   0.0000       5.048284       137.3708 
 2100   0.0000       5.051371       137.4548 
 2101   0.0000       5.055710       137.5729 
 2102   0.0000       5.058192       137.6404 
 2103   0.0000       5.062271       137.7514 
 2104   0.0000       5.064252       137.8053 
 2105   0.0000       5.068849       137.9304 
 2106   0.0000       5.069291       137.9424 
 2107   0.0000       5.070615       137.9784 
 2108   0.0000       5.073076       138.0454 
 2109   0.0000       5.076461       138.1375 
 2110   0.0000       5.078419       138.1908 
 2111   0.0000       5.083940       138.3410 
 2112   0.0000       5.086288       138.4049 
 2113   0.0000       5.091533       138.5477 
 2114   0.0000       5.095295       138.6500 
 2115   0.0000       5.097882       138.7204 
 2116   0.0000       5.098169       138.7282 
 2117   0.0000       5.106443       138.9534 
 2118   0.0000       5.107112       138.9716 
 2119   0.0000       5.110673       139.0685 
 2120   0.0000       5.113460       139.1443 
 2121   0.0000       5.115486       139.1995 
 2122   0.0000       5.117145       139.2446 
 2123   0.0000       5.120807       139.3442 
 2124   0.0000       5.126068       139.4874 
 2125   0.0000       5.134220       139.7092 
 2126   0.0000       5.136502       139.7713 
 2127   0.0000       5.140410       139.8777 
 2128   0.0000       5.143231       139.9544 
 2129   0.0000       5.149605       140.1279 
 2130   0.0000       5.154683       140.2661 
 2131   0.0000       5.157844       140.3521 
 2132   0.0000       5.164381       140.5300 
 2133   0.0000       5.172257       140.7443 
 2134   0.0000       5.179022       140.9284 
 2135   0.0000       5.180973       140.9814 
 2136   0.0000       5.182401       141.0203 
 2137   0.0000       5.182646       141.0270 
 2138   0.0000       5.187417       141.1568 
 2139   0.0000       5.191687       141.2730 
 2140   0.0000       5.200755       141.5198 
 2141   0.0000       5.206899       141.6869 
 2142   0.0000       5.210928       141.7966 
 2143   0.0000       5.225297       142.1876 
 2144   0.0000       5.230714       142.3350 
 2145   0.0000       5.234340       142.4336 
 2146   0.0000       5.240576       142.6033 
 2147   0.0000       5.246214       142.7567 
 2148   0.0000       5.253906       142.9660 
 2149   0.0000       5.254732       142.9885 
 2150   0.0000       5.257625       143.0672 
 2151   0.0000       5.269499       143.3904 
 2152   0.0000       5.277555       143.6096 
 2153   0.0000       5.278895       143.6460 
 2154   0.0000       5.285805       143.8341 
 2155   0.0000       5.291569       143.9909 
 2156   0.0000       5.297828       144.1612 
 2157   0.0000       5.300692       144.2392 
 2158   0.0000       5.308877       144.4619 
 2159   0.0000       5.315412       144.6397 
 2160   0.0000       5.317720       144.7025 
 2161   0.0000       5.321121       144.7951 
 2162   0.0000       5.340573       145.3244 
 2163   0.0000       5.352420       145.6467 
 2164   0.0000       5.358419       145.8100 
 2165   0.0000       5.361425       145.8918 
 2166   0.0000       5.373370       146.2168 
 2167   0.0000       5.374769       146.2549 
 2168   0.0000       5.384677       146.5245 
 2169   0.0000       5.388775       146.6360 
 2170   0.0000       5.392899       146.7482 
 2171   0.0000       5.403955       147.0491 
 2172   0.0000       5.411684       147.2594 
 2173   0.0000       5.416193       147.3821 
 2174   0.0000       5.424908       147.6193 
 2175   0.0000       5.425864       147.6453 
 2176   0.0000       5.437339       147.9575 
 2177   0.0000       5.443665       148.1297 
 2178   0.0000       5.445732       148.1859 
 2179   0.0000       5.472768       148.9216 
 2180   0.0000       5.483535       149.2146 
 2181   0.0000       5.485044       149.2556 
 2182   0.0000       5.495131       149.5301 
 2183   0.0000       5.503063       149.7460 
 2184   0.0000       5.508017       149.8808 
 2185   0.0000       5.521014       150.2344 
 2186   0.0000       5.527969       150.4237 
 2187   0.0000       5.534842       150.6107 
 2188   0.0000       5.547883       150.9656 
 2189   0.0000       5.560448       151.3075 
 2190   0.0000       5.568467       151.5257 
 2191   0.0000       5.576493       151.7441 
 2192   0.0000       5.583435       151.9330 
 2193   0.0000       5.590404       152.1226 
 2194   0.0000       5.618748       152.8939 
 2195   0.0000       5.621847       152.9782 
 2196   0.0000       5.631468       153.2400 
 2197   0.0000       5.651500       153.7851 
 2198   0.0000       5.658531       153.9764 
 2199   0.0000       5.661409       154.0548 
 2200   0.0000       5.678292       154.5142 
 2201   0.0000       5.680826       154.5831 
 2202   0.0000       5.685697       154.7157 
 2203   0.0000       5.694917       154.9666 
 2204   0.0000       5.700524       155.1191 
 2205   0.0000       5.705922       155.2660 
 2206   0.0000       5.712886       155.4555 
 2207   0.0000       5.724535       155.7725 
 2208   0.0000       5.730518       155.9353 
 2209   0.0000       5.736478       156.0975 
 2210   0.0000       5.744244       156.3088 
 2211   0.0000       5.747884       156.4079 
 2212   0.0000       5.756893       156.6530 
 2213   0.0000       5.758220       156.6891 
 2214   0.0000       5.765693       156.8925 
 2215   0.0000       5.775783       157.1671 
 2216   0.0000       5.779497       157.2681 
 2217   0.0000       5.788005       157.4996 
 2218   0.0000       5.793543       157.6503 
 2219   0.0000       5.802789       157.9019 
 2220   0.0000       5.808231       158.0500 
 2221   0.0000       5.827793       158.5823 
 2222   0.0000       5.833751       158.7444 
 2223   0.0000       5.843953       159.0221 
 2224   0.0000       5.869451       159.7159 
 2225   0.0000       5.890042       160.2762 
 2226   0.0000       5.898337       160.5019 
 2227   0.0000       5.906864       160.7339 
 2228   0.0000       5.937857       161.5773 
 2229   0.0000       5.945754       161.7922 
 2230   0.0000       5.957291       162.1061 
 2231   0.0000       5.959261       162.1597 
 2232   0.0000       5.965257       162.3229 
 2233   0.0000       5.967626       162.3874 
 2234   0.0000       5.971661       162.4971 
 2235   0.0000       5.985310       162.8686 
 2236   0.0000       5.990104       162.9990 
 2237   0.0000       5.994615       163.1218 
 2238   0.0000       5.999634       163.2583 
 2239   0.0000       6.003338       163.3591 
 2240   0.0000       6.006650       163.4493 
 2241   0.0000       6.010865       163.5640 
 2242   0.0000       6.014428       163.6609 
 2243   0.0000       6.015757       163.6971 
 2244   0.0000       6.017443       163.7430 
 2245   0.0000       6.020163       163.8170 
 2246   0.0000       6.022909       163.8917 
 2247   0.0000       6.025879       163.9725 
 2248   0.0000       6.027977       164.0296 
 2249   0.0000       6.031735       164.1319 
 2250   0.0000       6.032744       164.1593 
 2251   0.0000       6.035603       164.2371 
 2252   0.0000       6.039223       164.3356 
 2253   0.0000       6.041185       164.3890 
 2254   0.0000       6.047583       164.5631 
 2255   0.0000       6.050854       164.6521 
 2256   0.0000       6.051996       164.6832 
 2257   0.0000       6.057008       164.8196 
 2258   0.0000       6.061053       164.9296 
 2259   0.0000       6.063459       164.9951 
 2260   0.0000       6.065513       165.0510 
 2261   0.0000       6.066593       165.0804 
 2262   0.0000       6.068050       165.1200 
 2263   0.0000       6.072409       165.2386 
 2264   0.0000       6.074661       165.2999 
 2265   0.0000       6.078207       165.3964 
 2266   0.0000       6.087922       165.6608 
 2267   0.0000       6.099919       165.9872 
 2268   0.0000       6.103540       166.0858 
 2269   0.0000       6.104766       166.1191 
 2270   0.0000       6.109948       166.2601 
 2271   0.0000       6.119221       166.5125 
 2272   0.0000       6.121683       166.5795 
 2273   0.0000       6.127609       166.7407 
 2274   0.0000       6.132702       166.8793 
 2275   0.0000       6.136047       166.9703 
 2276   0.0000       6.140544       167.0927 
 2277   0.0000       6.144347       167.1962 
 2278   0.0000       6.149719       167.3424 
 2279   0.0000       6.156885       167.5374 
 2280   0.0000       6.162460       167.6891 
 2281   0.0000       6.164798       167.7527 
 2282   0.0000       6.172474       167.9616 
 2283   0.0000       6.173835       167.9986 
 2284   0.0000       6.178364       168.1218 
 2285   0.0000       6.185219       168.3084 
 2286   0.0000       6.188666       168.4022 
 2287   0.0000       6.193046       168.5213 
 2288   0.0000       6.206767       168.8947 
 2289   0.0000       6.218552       169.2154 
 2290   0.0000       6.229944       169.5254 
 2291   0.0000       6.233182       169.6135 
 2292   0.0000       6.237450       169.7296 
 2293   0.0000       6.241078       169.8284 
 2294   0.0000       6.254317       170.1886 
 2295   0.0000       6.259272       170.3235 
 2296   0.0000       6.268096       170.5636 
 2297   0.0000       6.272969       170.6962 
 2298   0.0000       6.278691       170.8519 
 2299   0.0000       6.281014       170.9151 
 2300   0.0000       6.290580       171.1754 
 2301   0.0000       6.294723       171.2881 
 2302   0.0000       6.299950       171.4304 
 2303   0.0000       6.312817       171.7805 
 2304   0.0000       6.316843       171.8900 
 2305   0.0000       6.319340       171.9580 
 2306   0.0000       6.320814       171.9981 
 2307   0.0000       6.325875       172.1358 
 2308   0.0000       6.330330       172.2570 
 2309   0.0000       6.332421       172.3139 
 2310   0.0000       6.340823       172.5426 
 2311   0.0000       6.346723       172.7031 
 2312   0.0000       6.352678       172.8652 
 2313   0.0000       6.356374       172.9657 
 2314   0.0000       6.362114       173.1219 
 2315   0.0000       6.363766       173.1669 
 2316   0.0000       6.365280       173.2081 
 2317   0.0000       6.374803       173.4672 
 2318   0.0000       6.379050       173.5828 
 2319   0.0000       6.386080       173.7741 
 2320   0.0000       6.389781       173.8748 
 2321   0.0000       6.392735       173.9552 
 2322   0.0000       6.400259       174.1599 
 2323   0.0000       6.404863       174.2852 
 2324   0.0000       6.410066       174.4268 
 2325   0.0000       6.413966       174.5329 
 2326   0.0000       6.422727       174.7713 
 2327   0.0000       6.437660       175.1776 
 2328   0.0000       6.442918       175.3207 
 2329   0.0000       6.445459       175.3899 
 2330   0.0000       6.452271       175.5752 
 2331   0.0000       6.456575       175.6924 
 2332   0.0000       6.459894       175.7827 
 2333   0.0000       6.470808       176.0796 
 2334   0.0000       6.484338       176.4478 
 2335   0.0000       6.496904       176.7898 
 2336   0.0000       6.523000       177.4999 
 2337   0.0000       6.523987       177.5267 
 2338   0.0000       6.527142       177.6126 
 2339   0.0000       6.529117       177.6663 
 2340   0.0000       6.532054       177.7462 
 2341   0.0000       6.534974       177.8257 
 2342   0.0000       6.538355       177.9177 
 2343   0.0000       6.543337       178.0533 
 2344   0.0000       6.546163       178.1301 
 2345   0.0000       6.547008       178.1532 
 2346   0.0000       6.549864       178.2308 
 2347   0.0000       6.553534       178.3307 
 2348   0.0000       6.556126       178.4013 
 2349   0.0000       6.560523       178.5209 
 2350   0.0000       6.575967       178.9412 
 2351   0.0000       6.578591       179.0126 
 2352   0.0000       6.578910       179.0212 
 2353   0.0000       6.580296       179.0590 
 2354   0.0000       6.584011       179.1601 
 2355   0.0000       6.585414       179.1982 
 2356   0.0000       6.585942       179.2126 
 2357   0.0000       6.588312       179.2771 
 2358   0.0000       6.588607       179.2851 
 2359   0.0000       6.590827       179.3455 
 2360   0.0000       6.596068       179.4881 
 2361   0.0000       6.600152       179.5993 
 2362   0.0000       6.605089       179.7336 
 2363   0.0000       6.606938       179.7839 
 2364   0.0000       6.609105       179.8429 
 2365   0.0000       6.610321       179.8760 
 2366   0.0000       6.611216       179.9003 
 2367   0.0000       6.612856       179.9450 
 2368   0.0000       6.618232       180.0912 
 2369   0.0000       6.620545       180.1542 
 2370   0.0000       6.622316       180.2024 
 2371   0.0000       6.624065       180.2500 
 2372   0.0000       6.627081       180.3320 
 2373   0.0000       6.627670       180.3481 
 2374   0.0000       6.630196       180.4168 
 2375   0.0000       6.630686       180.4301 
 2376   0.0000       6.632456       180.4783 
 2377   0.0000       6.634439       180.5323 
 2378   0.0000       6.637075       180.6040 
 2379   0.0000       6.638555       180.6443 
 2380   0.0000       6.640190       180.6887 
 2381   0.0000       6.641084       180.7131 
 2382   0.0000       6.642973       180.7645 
 2383   0.0000       6.644315       180.8010 
 2384   0.0000       6.645592       180.8358 
 2385   0.0000       6.647669       180.8923 
 2386   0.0000       6.651533       180.9974 
 2387   0.0000       6.651939       181.0085 
 2388   0.0000       6.655012       181.0921 
 2389   0.0000       6.655363       181.1016 
 2390   0.0000       6.656626       181.1360 
 2391   0.0000       6.658518       181.1875 
 2392   0.0000       6.661750       181.2754 
 2393   0.0000       6.661988       181.2819 
 2394   0.0000       6.665244       181.3705 
 2395   0.0000       6.666356       181.4008 
 2396   0.0000       6.669402       181.4836 
 2397   0.0000       6.670653       181.5177 
 2398   0.0000       6.672313       181.5629 
 2399   0.0000       6.674393       181.6195 
 2400   0.0000       6.675500       181.6496 
 2401   0.0000       6.677469       181.7032 
 2402   0.0000       6.679667       181.7630 
 2403   0.0000       6.681200       181.8047 
 2404   0.0000       6.682736       181.8465 
 2405   0.0000       6.683472       181.8665 
 2406   0.0000       6.687135       181.9662 
 2407   0.0000       6.688795       182.0114 
 2408   0.0000       6.691292       182.0793 
 2409   0.0000       6.695425       182.1918 
 2410   0.0000       6.696540       182.2221 
 2411   0.0000       6.697446       182.2468 
 2412   0.0000       6.698928       182.2871 
 2413   0.0000       6.701989       182.3704 
 2414   0.0000       6.703235       182.4043 
 2415   0.0000       6.704255       182.4321 
 2416   0.0000       6.708025       182.5347 
 2417   0.0000       6.709619       182.5780 
 2418   0.0000       6.711064       182.6173 
 2419   0.0000       6.712126       182.6462 
 2420   0.0000       6.714333       182.7063 
 2421   0.0000       6.714561       182.7125 
 2422   0.0000       6.718246       182.8128 
 2423   0.0000       6.719383       182.8437 
 2424   0.0000       6.720759       182.8812 
 2425   0.0000       6.724009       182.9696 
 2426   0.0000       6.724454       182.9817 
 2427   0.0000       6.726730       183.0436 
 2428   0.0000       6.729090       183.1078 
 2429   0.0000       6.730441       183.1446 
 2430   0.0000       6.730954       183.1586 
 2431   0.0000       6.732002       183.1871 
 2432   0.0000       6.736198       183.3013 
 2433   0.0000       6.738798       183.3720 
 2434   0.0000       6.741541       183.4467 
 2435   0.0000       6.742434       183.4710 
 2436   0.0000       6.743462       183.4989 
 2437   0.0000       6.745720       183.5604 
 2438   0.0000       6.746924       183.5931 
 2439   0.0000       6.749448       183.6618 
 2440   0.0000       6.752041       183.7324 
 2441   0.0000       6.756139       183.8439 
 2442   0.0000       6.759426       183.9333 
 2443   0.0000       6.760006       183.9491 
 2444   0.0000       6.761928       184.0014 
 2445   0.0000       6.764579       184.0736 
 2446   0.0000       6.766872       184.1360 
 2447   0.0000       6.767309       184.1478 
 2448   0.0000       6.771763       184.2690 
 2449   0.0000       6.772478       184.2885 
 2450   0.0000       6.775057       184.3587 
 2451   0.0000       6.777078       184.4137 
 2452   0.0000       6.779187       184.4710 
 2453   0.0000       6.780311       184.5017 
 2454   0.0000       6.781994       184.5474 
 2455   0.0000       6.784758       184.6226 
 2456   0.0000       6.787125       184.6871 
 2457   0.0000       6.789134       184.7417 
 2458   0.0000       6.790094       184.7678 
 2459   0.0000       6.794157       184.8784 
 2460   0.0000       6.796022       184.9292 
 2461   0.0000       6.797061       184.9574 
 2462   0.0000       6.798194       184.9883 
 2463   0.0000       6.801090       185.0671 
 2464   0.0000       6.804324       185.1551 
 2465   0.0000       6.808814       185.2772 
 2466   0.0000       6.808925       185.2803 
 2467   0.0000       6.809555       185.2974 
 2468   0.0000       6.812244       185.3706 
 2469   0.0000       6.814331       185.4274 
 2470   0.0000       6.817520       185.5141 
 2471   0.0000       6.818513       185.5412 
 2472   0.0000       6.820583       185.5975 
 2473   0.0000       6.822248       185.6428 
 2474   0.0000       6.825945       185.7434 
 2475   0.0000       6.827038       185.7732 
 2476   0.0000       6.829616       185.8433 
 2477   0.0000       6.831812       185.9031 
 2478   0.0000       6.833061       185.9371 
 2479   0.0000       6.834288       185.9704 
 2480   0.0000       6.836564       186.0324 
 2481   0.0000       6.839244       186.1053 
 2482   0.0000       6.841028       186.1538 
 2483   0.0000       6.842893       186.2046 
 2484   0.0000       6.845701       186.2810 
 2485   0.0000       6.847702       186.3354 
 2486   0.0000       6.848911       186.3684 
 2487   0.0000       6.849974       186.3973 
 2488   0.0000       6.854496       186.5203 
 2489   0.0000       6.856470       186.5740 
 2490   0.0000       6.858111       186.6187 
 2491   0.0000       6.862981       186.7512 
 2492   0.0000       6.865519       186.8203 
 2493   0.0000       6.866921       186.8584 
 2494   0.0000       6.871120       186.9727 
 2495   0.0000       6.874263       187.0582 
 2496   0.0000       6.876665       187.1236 
 2497   0.0000       6.878386       187.1704 
 2498   0.0000       6.883428       187.3076 
 2499   0.0000       6.884033       187.3241 
 2500   0.0000       6.886614       187.3943 
 2501   0.0000       6.888121       187.4353 
 2502   0.0000       6.892149       187.5449 
 2503   0.0000       6.895001       187.6225 
 2504   0.0000       6.899081       187.7335 
 2505   0.0000       6.902035       187.8139 
 2506   0.0000       6.906845       187.9448 
 2507   0.0000       6.909354       188.0131 
 2508   0.0000       6.910234       188.0370 
 2509   0.0000       6.915594       188.1829 
 2510   0.0000       6.920779       188.3240 
 2511   0.0000       6.921898       188.3544 
 2512   0.0000       6.927148       188.4973 
 2513   0.0000       6.927479       188.5063 
 2514   0.0000       6.933926       188.6817 
 2515   0.0000       6.935853       188.7341 
 2516   0.0000       6.937324       188.7742 
 2517   0.0000       6.939104       188.8226 
 2518   0.0000       6.945343       188.9924 
 2519   0.0000       6.945956       189.0091 
 2520   0.0000       6.948977       189.0913 
 2521   0.0000       6.953144       189.2047 
 2522   0.0000       6.955622       189.2721 
 2523   0.0000       6.956981       189.3091 
 2524   0.0000       6.961080       189.4206 
 2525   0.0000       6.966083       189.5568 
 2526   0.0000       6.968081       189.6111 
 2527   0.0000       6.976676       189.8450 
 2528   0.0000       6.980012       189.9358 
 2529   0.0000       6.980803       189.9573 
 2530   0.0000       6.987950       190.1518 
 2531   0.0000       6.991144       190.2387 
 2532   0.0000       6.995798       190.3653 
 2533   0.0000       7.000701       190.4988 
 2534   0.0000       7.005643       190.6332 
 2535   0.0000       7.009757       190.7452 
 2536   0.0000       7.013094       190.8360 
 2537   0.0000       7.017091       190.9448 
 2538   0.0000       7.020916       191.0488 
 2539   0.0000       7.025640       191.1774 
 2540   0.0000       7.034359       191.4146 
 2541   0.0000       7.040531       191.5826 
 2542   0.0000       7.054561       191.9644 
 2543   0.0000       7.059600       192.1015 
 2544   0.0000       7.068419       192.3415 
 2545   0.0000       7.072142       192.4428 
 2546   0.0000       7.088030       192.8751 
 2547   0.0000       7.089627       192.9186 
 2548   0.0000       7.107008       193.3915 
 2549   0.0000       7.114157       193.5860 
 2550   0.0000       7.116348       193.6457 
 2551   0.0000       7.122155       193.8037 
 2552   0.0000       7.125359       193.8909 
 2553   0.0000       7.136692       194.1993 
 2554   0.0000       7.140324       194.2981 
 2555   0.0000       7.143092       194.3734 
 2556   0.0000       7.152373       194.6260 
 2557   0.0000       7.156454       194.7370 
 2558   0.0000       7.161013       194.8611 
 2559   0.0000       7.170291       195.1135 
 2560   0.0000       7.171962       195.1590 
 2561   0.0000       7.175981       195.2684 
 2562   0.0000       7.210069       196.1960 
 2563   0.0000       7.211418       196.2327 
 2564   0.0000       7.223856       196.5711 
 2565   0.0000       7.228320       196.6926 
 2566   0.0000       7.239399       196.9941 
 2567   0.0000       7.247311       197.2094 
 2568   0.0000       7.251165       197.3142 
 2569   0.0000       7.257154       197.4772 
 2570   0.0000       7.257399       197.4839 
 2571   0.0000       7.261447       197.5940 
 2572   0.0000       7.263657       197.6541 
 2573   0.0000       7.265603       197.7071 
 2574   0.0000       7.272952       197.9071 
 2575   0.0000       7.278232       198.0508 
 2576   0.0000       7.283536       198.1951 
 2577   0.0000       7.290768       198.3919 
 2578   0.0000       7.299734       198.6359 
 2579   0.0000       7.305627       198.7962 
 2580   0.0000       7.312566       198.9850 
 2581   0.0000       7.315335       199.0604 
 2582   0.0000       7.317574       199.1213 
 2583   0.0000       7.320039       199.1884 
 2584   0.0000       7.322673       199.2601 
 2585   0.0000       7.332464       199.5265 
 2586   0.0000       7.339695       199.7233 
 2587   0.0000       7.344783       199.8617 
 2588   0.0000       7.346389       199.9054 
 2589   0.0000       7.348734       199.9692 
 2590   0.0000       7.352084       200.0604 
 2591   0.0000       7.354775       200.1336 
 2592   0.0000       7.364356       200.3943 
 2593   0.0000       7.366670       200.4573 
 2594   0.0000       7.371640       200.5925 
 2595   0.0000       7.375560       200.6992 
 2596   0.0000       7.376718       200.7307 
 2597   0.0000       7.378974       200.7921 
 2598   0.0000       7.383456       200.9141 
 2599   0.0000       7.386371       200.9934 
 2600   0.0000       7.394949       201.2268 
 2601   0.0000       7.397128       201.2861 
 2602   0.0000       7.401881       201.4154 
 2603   0.0000       7.406836       201.5503 
 2604   0.0000       7.411353       201.6732 
 2605   0.0000       7.412965       201.7170 
 2606   0.0000       7.420565       201.9238 
 2607   0.0000       7.424256       202.0243 
 2608   0.0000       7.431349       202.2173 
 2609   0.0000       7.432516       202.2490 
 2610   0.0000       7.437896       202.3955 
 2611   0.0000       7.442173       202.5118 
 2612   0.0000       7.445258       202.5958 
 2613   0.0000       7.449024       202.6983 
 2614   0.0000       7.451916       202.7769 
 2615   0.0000       7.453736       202.8265 
 2616   0.0000       7.457765       202.9361 
 2617   0.0000       7.471488       203.3095 
 2618   0.0000       7.475206       203.4107 
 2619   0.0000       7.481441       203.5804 
 2620   0.0000       7.482908       203.6203 
 2621   0.0000       7.487107       203.7345 
 2622   0.0000       7.489862       203.8095 
 2623   0.0000       7.491433       203.8523 
 2624   0.0000       7.509486       204.3435 
 2625   0.0000       7.521122       204.6601 
 2626   0.0000       7.527090       204.8225 
 2627   0.0000       7.540648       205.1915 
 2628   0.0000       7.543049       205.2568 
 2629   0.0000       7.551624       205.4901 
 2630   0.0000       7.563070       205.8016 
 2631   0.0000       7.567971       205.9350 
 2632   0.0000       7.576135       206.1571 
 2633   0.0000       7.584782       206.3924 
 2634   0.0000       7.586565       206.4409 
 2635   0.0000       7.626135       207.5177 
 2636   0.0000       7.641867       207.9458 
 2637   0.0000       7.653758       208.2693 
 2638   0.0000       7.677396       208.9126 
 2639   0.0000       7.686199       209.1521 
 2640   0.0000       7.923866       215.6194 
 2641   0.0000       8.078315       219.8221 
 2642   0.0000       8.081082       219.8974 
 2643   0.0000       8.094237       220.2554 
 2644   0.0000       8.094274       220.2564 
 2645   0.0000       8.130005       221.2287 
 2646   0.0000       8.133272       221.3176 
 2647   0.0000       8.135730       221.3845 
 2648   0.0000       8.145440       221.6487 
 2649   0.0000       8.152488       221.8405 
 2650   0.0000       8.161612       222.0887 
 2651   0.0000       8.164010       222.1540 
 2652   0.0000       8.168059       222.2642 
 2653   0.0000       8.170353       222.3266 
 2654   0.0000       8.181303       222.6246 
 2655   0.0000       8.195946       223.0230 
 2656   0.0000       8.199836       223.1289 
 2657   0.0000       8.204348       223.2516 
 2658   0.0000       8.218410       223.6343 
 2659   0.0000       8.221421       223.7162 
 2660   0.0000       8.226663       223.8589 
 2661   0.0000       8.231869       224.0005 
 2662   0.0000       8.235015       224.0861 
 2663   0.0000       8.289489       225.5685 
 2664   0.0000       8.316995       226.3169 
 2665   0.0000       8.325292       226.5427 
 2666   0.0000       8.331389       226.7086 
 2667   0.0000       8.354459       227.3364 
 2668   0.0000       8.365045       227.6244 
 2669   0.0000       8.370378       227.7696 
 2670   0.0000       8.384413       228.1515 
 2671   0.0000       8.399687       228.5671 
 2672   0.0000       8.450463       229.9488 
 2673   0.0000      13.113685       356.8415 
 2674   0.0000      13.154529       357.9529 
 2675   0.0000      13.156632       358.0102 
 2676   0.0000      13.200825       359.2127 
 2677   0.0000      13.241892       360.3302 
 2678   0.0000      13.281185       361.3994 
 2679   0.0000      13.300418       361.9228 
 2680   0.0000      13.312638       362.2553 
 2681   0.0000      13.399850       364.6285 
 2682   0.0000      13.431142       365.4800 
 2683   0.0000      13.457699       366.2026 
 2684   0.0000      13.513861       367.7309 
 2685   0.0000      13.667140       371.9018 
 2686   0.0000      13.694842       372.6556 
 2687   0.0000      13.710915       373.0930 
 2688   0.0000      13.775705       374.8560 
 2689   0.0000      13.839721       376.5980 
 2690   0.0000      13.884777       377.8240 
 2691   0.0000      13.957406       379.8003 
 2692   0.0000      13.969007       380.1160 
 2693   0.0000      13.971209       380.1759 
 2694   0.0000      13.997771       380.8987 
 2695   0.0000      14.240505       387.5038 
 2696   0.0000      14.307708       389.3325 
 2697   0.0000      14.406621       392.0241 
 2698   0.0000      14.450734       393.2245 
 2699   0.0000      14.480657       394.0387 
 2700   0.0000      14.757148       401.5624 
 2701   0.0000      14.823436       403.3662 
 2702   0.0000      14.902574       405.5196 
 2703   0.0000      14.986431       407.8015 
 2704   0.0000      14.998448       408.1285 
 2705   0.0000      15.288391       416.0183 
 2706   0.0000      15.948244       433.9738 
 2707   0.0000      16.160010       439.7362 
 2708   0.0000      16.299247       443.5251 
 2709   0.0000      17.001539       462.6354 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.100073
   1 H :    0.178950
   2 H :    0.167454
   3 C :   -0.259182
   4 H :    0.170124
   5 H :    0.147514
   6 C :   -0.157913
   7 H :    0.167218
   8 H :    0.136548
   9 C :   -0.363220
  10 H :    0.217332
  11 H :    0.181082
  12 O :   -0.415180
  13 H :    0.208847
  14 O :   -0.528031
  15 H :    0.176995
  16 O :   -0.510228
  17 H :    0.188797
  18 H :    0.347554
  19 O :   -0.559184
  20 H :    0.285610
  21 H :    0.247402
  22 O :   -0.607994
  23 H :    0.322475
  24 H :    0.258869
  25 O :   -0.610136
  26 H :    0.289876
  27 H :    0.291392
  28 O :   -0.532674
  29 H :    0.287542
  30 H :    0.236126
  31 O :   -0.660852
  32 H :    0.331191
  33 H :    0.319616
  34 O :   -0.668033
  35 H :    0.315191
  36 H :    0.321422
  37 O :   -0.697203
  38 H :    0.349366
  39 H :    0.315526
  40 O :   -0.632828
  41 H :    0.362445
  42 H :    0.292957
  43 O :   -0.459835
  44 H :    0.229075
  45 H :    0.224799
  46 O :   -0.662262
  47 H :    0.349237
  48 H :    0.299543
  49 O :   -0.535306
  50 H :    0.312424
  51 H :    0.243296
  52 O :   -0.542790
  53 H :    0.291712
  54 H :    0.281644
  55 O :   -0.479753
  56 H :    0.248286
  57 H :    0.257168
  58 O :   -0.535707
  59 H :    0.293667
  60 H :    0.257829
  61 O :   -0.490846
  62 H :    0.260718
  63 H :    0.239052
  64 O :   -0.489394
  65 H :    0.245624
  66 H :    0.269642
  67 O :   -0.615532
  68 H :    0.322983
  69 H :    0.299435
  70 O :   -0.475439
  71 H :    0.236690
  72 H :    0.244311
  73 O :   -0.582610
  74 H :    0.352493
  75 H :    0.269359
  76 O :   -0.610008
  77 H :    0.316692
  78 H :    0.302548
  79 O :   -0.635570
  80 H :    0.307585
  81 H :    0.313530
  82 O :   -0.540142
  83 H :    0.267861
  84 H :    0.281181
  85 O :   -0.586630
  86 H :    0.300073
  87 H :    0.306430
  88 O :   -0.574820
  89 H :    0.243478
  90 H :    0.302805
  91 O :   -0.582574
  92 H :    0.266473
  93 H :    0.315434
  94 O :   -0.690255
  95 H :    0.337278
  96 H :    0.336249
  97 O :   -0.531958
  98 H :    0.247368
  99 H :    0.279347
 100 O :   -0.479256
 101 H :    0.242491
 102 H :    0.231421
 103 O :   -0.591893
 104 H :    0.303168
 105 H :    0.318953
 106 O :   -0.526722
 107 H :    0.279113
 108 H :    0.278146
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.665579
   1 H :    0.180331
   2 H :    0.179811
   3 C :   -0.401741
   4 H :    0.164346
   5 H :    0.184307
   6 C :   -0.442560
   7 H :    0.185237
   8 H :    0.184555
   9 C :   -0.638838
  10 H :    0.183576
  11 H :    0.161842
  12 O :    0.307634
  13 H :   -0.064710
  14 O :    0.294986
  15 H :    0.011552
  16 O :    0.274981
  17 H :   -0.115824
  18 H :   -0.115083
  19 O :    0.294288
  20 H :   -0.112299
  21 H :   -0.160192
  22 O :    0.226325
  23 H :   -0.121495
  24 H :   -0.173575
  25 O :    0.282193
  26 H :   -0.065019
  27 H :   -0.135389
  28 O :    0.279991
  29 H :   -0.148742
  30 H :   -0.123719
  31 O :    0.188908
  32 H :   -0.094484
  33 H :   -0.128383
  34 O :    0.184049
  35 H :   -0.136086
  36 H :   -0.137551
  37 O :    0.100096
  38 H :   -0.164954
  39 H :   -0.077873
  40 O :    0.254852
  41 H :   -0.072994
  42 H :   -0.109118
  43 O :    0.275606
  44 H :   -0.093579
  45 H :   -0.144758
  46 O :    0.220222
  47 H :   -0.062846
  48 H :   -0.164184
  49 O :    0.229593
  50 H :   -0.036661
  51 H :   -0.133316
  52 O :    0.214476
  53 H :   -0.059653
  54 H :   -0.115123
  55 O :    0.347906
  56 H :   -0.139953
  57 H :   -0.129202
  58 O :    0.225294
  59 H :   -0.126154
  60 H :   -0.067006
  61 O :    0.223029
  62 H :   -0.048279
  63 H :   -0.172114
  64 O :    0.221923
  65 H :   -0.113542
  66 H :   -0.085691
  67 O :    0.163555
  68 H :   -0.058105
  69 H :   -0.117129
  70 O :    0.305799
  71 H :   -0.128334
  72 H :   -0.112748
  73 O :    0.217823
  74 H :   -0.075190
  75 H :   -0.099222
  76 O :    0.211813
  77 H :   -0.122370
  78 H :   -0.084444
  79 O :    0.169084
  80 H :   -0.095637
  81 H :   -0.166867
  82 O :    0.307220
  83 H :   -0.165409
  84 H :   -0.105040
  85 O :    0.188165
  86 H :   -0.115647
  87 H :   -0.054627
  88 O :    0.139797
  89 H :   -0.119204
  90 H :   -0.092826
  91 O :    0.219972
  92 H :   -0.165855
  93 H :   -0.081450
  94 O :    0.121699
  95 H :   -0.094271
  96 H :   -0.121509
  97 O :    0.203989
  98 H :   -0.123389
  99 H :   -0.130733
 100 O :    0.281793
 101 H :   -0.120450
 102 H :   -0.120324
 103 O :    0.218173
 104 H :   -0.079410
 105 H :   -0.044006
 106 O :    0.249820
 107 H :   -0.104365
 108 H :   -0.083781
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.579332  s :     2.579332
      pz      :     0.794558  p :     2.507679
      px      :     0.880559
      py      :     0.832562
      dz2     :     0.233767  d :     1.069639
      dxz     :     0.229989
      dyz     :     0.248350
      dx2y2   :     0.218879
      dxy     :     0.138655
      f0      :     0.094812  f :     0.508929
      f+1     :     0.075354
      f-1     :     0.071500
      f+2     :     0.089268
      f-2     :     0.099588
      f+3     :     0.037955
      f-3     :     0.040452
  1 H s       :     0.660999  s :     0.660999
      pz      :     0.034725  p :     0.133477
      px      :     0.061173
      py      :     0.037578
      dz2     :     0.003256  d :     0.025193
      dxz     :     0.006133
      dyz     :     0.002319
      dx2y2   :     0.007128
      dxy     :     0.006357
  2 H s       :     0.656633  s :     0.656633
      pz      :     0.032143  p :     0.138523
      px      :     0.033585
      py      :     0.072794
      dz2     :     0.002856  d :     0.025033
      dxz     :     0.001411
      dyz     :     0.006945
      dx2y2   :     0.006953
      dxy     :     0.006868
  3 C s       :     2.560597  s :     2.560597
      pz      :     0.874588  p :     2.584123
      px      :     0.870956
      py      :     0.838579
      dz2     :     0.188308  d :     0.881855
      dxz     :     0.210834
      dyz     :     0.182816
      dx2y2   :     0.218268
      dxy     :     0.081628
      f0      :     0.073276  f :     0.375165
      f+1     :     0.061731
      f-1     :     0.050757
      f+2     :     0.061748
      f-2     :     0.065647
      f+3     :     0.030076
      f-3     :     0.031931
  4 H s       :     0.653011  s :     0.653011
      pz      :     0.043582  p :     0.152024
      px      :     0.068780
      py      :     0.039662
      dz2     :     0.004301  d :     0.030619
      dxz     :     0.009123
      dyz     :     0.001980
      dx2y2   :     0.008228
      dxy     :     0.006988
  5 H s       :     0.647142  s :     0.647142
      pz      :     0.039448  p :     0.140999
      px      :     0.036306
      py      :     0.065245
      dz2     :     0.003251  d :     0.027552
      dxz     :     0.001537
      dyz     :     0.008828
      dx2y2   :     0.007150
      dxy     :     0.006786
  6 C s       :     2.568618  s :     2.568618
      pz      :     0.868628  p :     2.608019
      px      :     0.844303
      py      :     0.895087
      dz2     :     0.169657  d :     0.898674
      dxz     :     0.186012
      dyz     :     0.206594
      dx2y2   :     0.212978
      dxy     :     0.123433
      f0      :     0.058071  f :     0.367249
      f+1     :     0.029617
      f-1     :     0.059809
      f+2     :     0.066245
      f-2     :     0.053700
      f+3     :     0.054232
      f-3     :     0.045575
  7 H s       :     0.637401  s :     0.637401
      pz      :     0.039535  p :     0.148606
      px      :     0.066998
      py      :     0.042072
      dz2     :     0.003025  d :     0.028757
      dxz     :     0.008665
      dyz     :     0.001480
      dx2y2   :     0.007905
      dxy     :     0.007682
  8 H s       :     0.651767  s :     0.651767
      pz      :     0.055536  p :     0.138869
      px      :     0.047728
      py      :     0.035605
      dz2     :     0.006774  d :     0.024809
      dxz     :     0.006702
      dyz     :     0.004604
      dx2y2   :     0.003854
      dxy     :     0.002875
  9 C s       :     2.584516  s :     2.584516
      pz      :     0.851240  p :     2.524664
      px      :     0.761513
      py      :     0.911911
      dz2     :     0.133887  d :     1.048985
      dxz     :     0.226161
      dyz     :     0.227829
      dx2y2   :     0.248880
      dxy     :     0.212228
      f0      :     0.037398  f :     0.480673
      f+1     :     0.064629
      f-1     :     0.058845
      f+2     :     0.083696
      f-2     :     0.063514
      f+3     :     0.107364
      f-3     :     0.065227
 10 H s       :     0.654220  s :     0.654220
      pz      :     0.048938  p :     0.137527
      px      :     0.052442
      py      :     0.036147
      dz2     :     0.004298  d :     0.024677
      dxz     :     0.007353
      dyz     :     0.003496
      dx2y2   :     0.004846
      dxy     :     0.004685
 11 H s       :     0.674591  s :     0.674591
      pz      :     0.058872  p :     0.138572
      px      :     0.032855
      py      :     0.046844
      dz2     :     0.007131  d :     0.024994
      dxz     :     0.005060
      dyz     :     0.007202
      dx2y2   :     0.003010
      dxy     :     0.002591
 12 O s       :     3.115776  s :     3.115776
      pz      :     1.441264  p :     4.198450
      px      :     1.408350
      py      :     1.348836
      dz2     :     0.041863  d :     0.307841
      dxz     :     0.075501
      dyz     :     0.044388
      dx2y2   :     0.079448
      dxy     :     0.066641
      f0      :     0.005255  f :     0.070299
      f+1     :     0.014184
      f-1     :     0.002221
      f+2     :     0.010863
      f-2     :     0.012014
      f+3     :     0.016036
      f-3     :     0.009725
 13 H s       :     0.575296  s :     0.575296
      pz      :     0.118002  p :     0.387377
      px      :     0.114420
      py      :     0.154955
      dz2     :     0.020221  d :     0.102037
      dxz     :     0.013719
      dyz     :     0.023087
      dx2y2   :     0.021726
      dxy     :     0.023284
 14 O s       :     3.124761  s :     3.124761
      pz      :     1.263419  p :     4.174451
      px      :     1.496704
      py      :     1.414329
      dz2     :     0.092171  d :     0.329141
      dxz     :     0.071225
      dyz     :     0.077386
      dx2y2   :     0.042238
      dxy     :     0.046121
      f0      :     0.011877  f :     0.076660
      f+1     :     0.007806
      f-1     :     0.018739
      f+2     :     0.015977
      f-2     :     0.012094
      f+3     :     0.005580
      f-3     :     0.004587
 15 H s       :     0.572086  s :     0.572086
      pz      :     0.117526  p :     0.328403
      px      :     0.098342
      py      :     0.112535
      dz2     :     0.023808  d :     0.087959
      dxz     :     0.018992
      dyz     :     0.024334
      dx2y2   :     0.009509
      dxy     :     0.011316
 16 O s       :     3.184750  s :     3.184750
      pz      :     1.453791  p :     4.410338
      px      :     1.402232
      py      :     1.554315
      dz2     :     0.019863  d :     0.107203
      dxz     :     0.038608
      dyz     :     0.023160
      dx2y2   :     0.003364
      dxy     :     0.022208
      f0      :     0.003101  f :     0.022728
      f+1     :     0.006689
      f-1     :     0.003114
      f+2     :     0.000819
      f-2     :     0.006199
      f+3     :     0.001160
      f-3     :     0.001645
 17 H s       :     0.631741  s :     0.631741
      pz      :     0.157492  p :     0.383556
      px      :     0.111325
      py      :     0.114739
      dz2     :     0.027242  d :     0.100527
      dxz     :     0.023814
      dyz     :     0.021260
      dx2y2   :     0.015654
      dxy     :     0.012557
 18 H s       :     0.582148  s :     0.582148
      pz      :     0.122100  p :     0.443680
      px      :     0.159039
      py      :     0.162541
      dz2     :     0.011274  d :     0.089256
      dxz     :     0.019934
      dyz     :     0.014257
      dx2y2   :     0.024766
      dxy     :     0.019025
 19 O s       :     3.158408  s :     3.158408
      pz      :     1.440342  p :     4.403677
      px      :     1.381083
      py      :     1.582252
      dz2     :     0.049859  d :     0.123290
      dxz     :     0.022966
      dyz     :     0.015902
      dx2y2   :     0.012636
      dxy     :     0.021927
      f0      :     0.004999  f :     0.020336
      f+1     :     0.005971
      f-1     :     0.002493
      f+2     :     0.001032
      f-2     :     0.001099
      f+3     :     0.001764
      f-3     :     0.002977
 20 H s       :     0.602051  s :     0.602051
      pz      :     0.100939  p :     0.413592
      px      :     0.178885
      py      :     0.133768
      dz2     :     0.008111  d :     0.096655
      dxz     :     0.025529
      dyz     :     0.006767
      dx2y2   :     0.029218
      dxy     :     0.027030
 21 H s       :     0.624614  s :     0.624614
      pz      :     0.205407  p :     0.429267
      px      :     0.105964
      py      :     0.117895
      dz2     :     0.035764  d :     0.106312
      dxz     :     0.025076
      dyz     :     0.030214
      dx2y2   :     0.007610
      dxy     :     0.007648
 22 O s       :     3.195662  s :     3.195662
      pz      :     1.345570  p :     4.455887
      px      :     1.546832
      py      :     1.563486
      dz2     :     0.024120  d :     0.104050
      dxz     :     0.034636
      dyz     :     0.023382
      dx2y2   :     0.002365
      dxy     :     0.019547
      f0      :     0.002884  f :     0.018076
      f+1     :     0.005575
      f-1     :     0.000768
      f+2     :     0.001695
      f-2     :     0.005113
      f+3     :     0.001152
      f-3     :     0.000889
 23 H s       :     0.609711  s :     0.609711
      pz      :     0.124802  p :     0.421788
      px      :     0.146050
      py      :     0.150936
      dz2     :     0.019345  d :     0.089997
      dxz     :     0.018088
      dyz     :     0.016262
      dx2y2   :     0.019034
      dxy     :     0.017268
 24 H s       :     0.612121  s :     0.612121
      pz      :     0.209573  p :     0.457648
      px      :     0.132688
      py      :     0.115387
      dz2     :     0.029764  d :     0.103805
      dxz     :     0.031097
      dyz     :     0.027629
      dx2y2   :     0.007541
      dxy     :     0.007776
 25 O s       :     3.177591  s :     3.177591
      pz      :     1.586433  p :     4.373762
      px      :     1.424082
      py      :     1.363247
      dz2     :     0.033314  d :     0.141242
      dxz     :     0.021583
      dyz     :     0.011138
      dx2y2   :     0.045081
      dxy     :     0.030126
      f0      :     0.003757  f :     0.025213
      f+1     :     0.002918
      f-1     :     0.001923
      f+2     :     0.002332
      f-2     :     0.002192
      f+3     :     0.004615
      f-3     :     0.007477
 26 H s       :     0.595196  s :     0.595196
      pz      :     0.104586  p :     0.378683
      px      :     0.199507
      py      :     0.074590
      dz2     :     0.010915  d :     0.091140
      dxz     :     0.029611
      dyz     :     0.004123
      dx2y2   :     0.026043
      dxy     :     0.020448
 27 H s       :     0.609717  s :     0.609717
      pz      :     0.110814  p :     0.425493
      px      :     0.090234
      py      :     0.224445
      dz2     :     0.008844  d :     0.100179
      dxz     :     0.000321
      dyz     :     0.035136
      dx2y2   :     0.025530
      dxy     :     0.030348
 28 O s       :     3.166903  s :     3.166903
      pz      :     1.351502  p :     4.426829
      px      :     1.591088
      py      :     1.484238
      dz2     :     0.013401  d :     0.105457
      dxz     :     0.014131
      dyz     :     0.046782
      dx2y2   :     0.014597
      dxy     :     0.016546
      f0      :     0.001964  f :     0.020819
      f+1     :     0.000740
      f-1     :     0.005705
      f+2     :     0.004357
      f-2     :     0.004733
      f+3     :     0.002542
      f-3     :     0.000780
 29 H s       :     0.614204  s :     0.614204
      pz      :     0.157036  p :     0.433049
      px      :     0.118836
      py      :     0.157177
      dz2     :     0.026176  d :     0.101489
      dxz     :     0.019529
      dyz     :     0.025862
      dx2y2   :     0.014241
      dxy     :     0.015680
 30 H s       :     0.624617  s :     0.624617
      pz      :     0.123107  p :     0.398314
      px      :     0.123471
      py      :     0.151735
      dz2     :     0.025890  d :     0.100789
      dxz     :     0.018308
      dyz     :     0.024685
      dx2y2   :     0.015627
      dxy     :     0.016278
 31 O s       :     3.209080  s :     3.209080
      pz      :     1.585607  p :     4.522169
      px      :     1.549119
      py      :     1.387443
      dz2     :     0.004082  d :     0.063293
      dxz     :     0.010926
      dyz     :     0.013370
      dx2y2   :     0.005998
      dxy     :     0.028917
      f0      :     0.001865  f :     0.016549
      f+1     :     0.000287
      f-1     :     0.001794
      f+2     :     0.000472
      f-2     :     0.004445
      f+3     :     0.004331
      f-3     :     0.003355
 32 H s       :     0.597494  s :     0.597494
      pz      :     0.106463  p :     0.406068
      px      :     0.144080
      py      :     0.155524
      dz2     :     0.012414  d :     0.090923
      dxz     :     0.011711
      dyz     :     0.018804
      dx2y2   :     0.023278
      dxy     :     0.024717
 33 H s       :     0.624657  s :     0.624657
      pz      :     0.129463  p :     0.397967
      px      :     0.154361
      py      :     0.114143
      dz2     :     0.020648  d :     0.105759
      dxz     :     0.021326
      dyz     :     0.015608
      dx2y2   :     0.025591
      dxy     :     0.022586
 34 O s       :     3.204033  s :     3.204033
      pz      :     1.643552  p :     4.491037
      px      :     1.348839
      py      :     1.498645
      dz2     :     0.015022  d :     0.102224
      dxz     :     0.011817
      dyz     :     0.018893
      dx2y2   :     0.037843
      dxy     :     0.018649
      f0      :     0.001308  f :     0.018656
      f+1     :     0.002800
      f-1     :     0.001523
      f+2     :     0.001522
      f-2     :     0.001990
      f+3     :     0.007043
      f-3     :     0.002470
 35 H s       :     0.601719  s :     0.601719
      pz      :     0.130681  p :     0.439670
      px      :     0.089027
      py      :     0.219961
      dz2     :     0.012225  d :     0.094697
      dxz     :     0.007122
      dyz     :     0.026875
      dx2y2   :     0.027855
      dxy     :     0.020619
 36 H s       :     0.605170  s :     0.605170
      pz      :     0.107270  p :     0.439005
      px      :     0.237467
      py      :     0.094268
      dz2     :     0.008184  d :     0.093376
      dxz     :     0.032669
      dyz     :     0.000309
      dx2y2   :     0.023135
      dxy     :     0.029078
 37 O s       :     3.226598  s :     3.226598
      pz      :     1.350476  p :     4.581143
      px      :     1.604771
      py      :     1.625896
      dz2     :     0.021052  d :     0.076760
      dxz     :     0.029740
      dyz     :     0.015677
      dx2y2   :     0.004115
      dxy     :     0.006177
      f0      :     0.002025  f :     0.015403
      f+1     :     0.005414
      f-1     :     0.000819
      f+2     :     0.001923
      f-2     :     0.004118
      f+3     :     0.000712
      f-3     :     0.000392
 38 H s       :     0.588266  s :     0.588266
      pz      :     0.232787  p :     0.484086
      px      :     0.146923
      py      :     0.104376
      dz2     :     0.026536  d :     0.092601
      dxz     :     0.027211
      dyz     :     0.023050
      dx2y2   :     0.007481
      dxy     :     0.008323
 39 H s       :     0.621796  s :     0.621796
      pz      :     0.109423  p :     0.362580
      px      :     0.123950
      py      :     0.129208
      dz2     :     0.021562  d :     0.093496
      dxz     :     0.020260
      dyz     :     0.018812
      dx2y2   :     0.017453
      dxy     :     0.015410
 40 O s       :     3.188519  s :     3.188519
      pz      :     1.429357  p :     4.442679
      px      :     1.418719
      py      :     1.594604
      dz2     :     0.028957  d :     0.094330
      dxz     :     0.025429
      dyz     :     0.012356
      dx2y2   :     0.009772
      dxy     :     0.017816
      f0      :     0.004231  f :     0.019619
      f+1     :     0.006424
      f-1     :     0.002502
      f+2     :     0.000949
      f-2     :     0.001191
      f+3     :     0.001169
      f-3     :     0.003153
 41 H s       :     0.612238  s :     0.612238
      pz      :     0.085575  p :     0.364345
      px      :     0.156567
      py      :     0.122204
      dz2     :     0.007941  d :     0.096410
      dxz     :     0.022147
      dyz     :     0.007247
      dx2y2   :     0.032371
      dxy     :     0.026704
 42 H s       :     0.603835  s :     0.603835
      pz      :     0.189620  p :     0.407241
      px      :     0.105907
      py      :     0.111714
      dz2     :     0.035797  d :     0.098042
      dxz     :     0.023429
      dyz     :     0.027947
      dx2y2   :     0.005800
      dxy     :     0.005070
 43 O s       :     3.188736  s :     3.188736
      pz      :     1.535020  p :     4.422253
      px      :     1.390680
      py      :     1.496552
      dz2     :     0.007349  d :     0.094683
      dxz     :     0.027694
      dyz     :     0.019290
      dx2y2   :     0.015777
      dxy     :     0.024573
      f0      :     0.002641  f :     0.018722
      f+1     :     0.001292
      f-1     :     0.001083
      f+2     :     0.004955
      f-2     :     0.004926
      f+3     :     0.002873
      f-3     :     0.000952
 44 H s       :     0.610417  s :     0.610417
      pz      :     0.128869  p :     0.388215
      px      :     0.156302
      py      :     0.103045
      dz2     :     0.016390  d :     0.094948
      dxz     :     0.026579
      dyz     :     0.009016
      dx2y2   :     0.022450
      dxy     :     0.020513
 45 H s       :     0.627092  s :     0.627092
      pz      :     0.140072  p :     0.414018
      px      :     0.109411
      py      :     0.164535
      dz2     :     0.019776  d :     0.103648
      dxz     :     0.013966
      dyz     :     0.025060
      dx2y2   :     0.026450
      dxy     :     0.018396
 46 O s       :     3.190409  s :     3.190409
      pz      :     1.557649  p :     4.485624
      px      :     1.288787
      py      :     1.639189
      dz2     :     0.010268  d :     0.086303
      dxz     :     0.028848
      dyz     :     0.013968
      dx2y2   :     0.018383
      dxy     :     0.014835
      f0      :     0.002174  f :     0.017442
      f+1     :     0.001336
      f-1     :     0.001443
      f+2     :     0.004806
      f-2     :     0.003739
      f+3     :     0.000295
      f-3     :     0.003651
 47 H s       :     0.608938  s :     0.608938
      pz      :     0.112377  p :     0.359960
      px      :     0.132718
      py      :     0.114865
      dz2     :     0.012252  d :     0.093948
      dxz     :     0.027230
      dyz     :     0.006862
      dx2y2   :     0.020518
      dxy     :     0.027087
 48 H s       :     0.616271  s :     0.616271
      pz      :     0.143581  p :     0.447291
      px      :     0.176139
      py      :     0.127570
      dz2     :     0.020949  d :     0.100623
      dxz     :     0.026170
      dyz     :     0.011994
      dx2y2   :     0.018082
      dxy     :     0.023428
 49 O s       :     3.209374  s :     3.209374
      pz      :     1.505900  p :     4.475783
      px      :     1.329191
      py      :     1.640692
      dz2     :     0.007759  d :     0.068660
      dxz     :     0.038286
      dyz     :     0.005439
      dx2y2   :     0.009751
      dxy     :     0.007424
      f0      :     0.002753  f :     0.016590
      f+1     :     0.004648
      f-1     :     0.000505
      f+2     :     0.003435
      f-2     :     0.002637
      f+3     :     0.001019
      f-3     :     0.001592
 50 H s       :     0.608814  s :     0.608814
      pz      :     0.134563  p :     0.340600
      px      :     0.106035
      py      :     0.100003
      dz2     :     0.019974  d :     0.087247
      dxz     :     0.023890
      dyz     :     0.014521
      dx2y2   :     0.013607
      dxy     :     0.015255
 51 H s       :     0.638588  s :     0.638588
      pz      :     0.130020  p :     0.391076
      px      :     0.133383
      py      :     0.127674
      dz2     :     0.015029  d :     0.103652
      dxz     :     0.027499
      dyz     :     0.012280
      dx2y2   :     0.024560
      dxy     :     0.024284
 52 O s       :     3.202871  s :     3.202871
      pz      :     1.652754  p :     4.481623
      px      :     1.512831
      py      :     1.316039
      dz2     :     0.011380  d :     0.084551
      dxz     :     0.007095
      dyz     :     0.008451
      dx2y2   :     0.012243
      dxy     :     0.045382
      f0      :     0.001704  f :     0.016479
      f+1     :     0.000857
      f-1     :     0.001975
      f+2     :     0.000438
      f-2     :     0.001856
      f+3     :     0.005668
      f-3     :     0.003980
 53 H s       :     0.612363  s :     0.612363
      pz      :     0.107732  p :     0.354271
      px      :     0.146157
      py      :     0.100382
      dz2     :     0.011057  d :     0.093018
      dxz     :     0.018564
      dyz     :     0.013915
      dx2y2   :     0.026260
      dxy     :     0.023223
 54 H s       :     0.624659  s :     0.624659
      pz      :     0.118873  p :     0.387824
      px      :     0.122715
      py      :     0.146237
      dz2     :     0.011212  d :     0.102639
      dxz     :     0.008241
      dyz     :     0.028423
      dx2y2   :     0.023988
      dxy     :     0.030776
 55 O s       :     3.156238  s :     3.156238
      pz      :     1.324563  p :     4.376081
      px      :     1.566716
      py      :     1.484803
      dz2     :     0.016128  d :     0.099158
      dxz     :     0.028558
      dyz     :     0.017756
      dx2y2   :     0.022510
      dxy     :     0.014207
      f0      :     0.001967  f :     0.020617
      f+1     :     0.005472
      f-1     :     0.002399
      f+2     :     0.002590
      f-2     :     0.004641
      f+3     :     0.002529
      f-3     :     0.001021
 56 H s       :     0.629135  s :     0.629135
      pz      :     0.142046  p :     0.400824
      px      :     0.147316
      py      :     0.111462
      dz2     :     0.030908  d :     0.109995
      dxz     :     0.030296
      dyz     :     0.028165
      dx2y2   :     0.011059
      dxy     :     0.009566
 57 H s       :     0.623600  s :     0.623600
      pz      :     0.115232  p :     0.400638
      px      :     0.136490
      py      :     0.148916
      dz2     :     0.023933  d :     0.104963
      dxz     :     0.018897
      dyz     :     0.021055
      dx2y2   :     0.022399
      dxy     :     0.018680
 58 O s       :     3.204084  s :     3.204084
      pz      :     1.442446  p :     4.480932
      px      :     1.614595
      py      :     1.423891
      dz2     :     0.024158  d :     0.072577
      dxz     :     0.013431
      dyz     :     0.006216
      dx2y2   :     0.020534
      dxy     :     0.008237
      f0      :     0.002598  f :     0.017113
      f+1     :     0.003911
      f-1     :     0.003225
      f+2     :     0.002191
      f-2     :     0.000203
      f+3     :     0.002246
      f-3     :     0.002738
 59 H s       :     0.629525  s :     0.629525
      pz      :     0.093010  p :     0.391765
      px      :     0.115378
      py      :     0.183377
      dz2     :     0.010487  d :     0.104864
      dxz     :     0.002227
      dyz     :     0.028724
      dx2y2   :     0.029040
      dxy     :     0.034386
 60 H s       :     0.626969  s :     0.626969
      pz      :     0.157874  p :     0.349076
      px      :     0.115153
      py      :     0.076049
      dz2     :     0.032338  d :     0.090961
      dxz     :     0.027229
      dyz     :     0.020013
      dx2y2   :     0.006252
      dxy     :     0.005129
 61 O s       :     3.211925  s :     3.211925
      pz      :     1.283154  p :     4.481263
      px      :     1.663615
      py      :     1.534494
      dz2     :     0.015270  d :     0.066868
      dxz     :     0.003577
      dyz     :     0.038552
      dx2y2   :     0.005378
      dxy     :     0.004091
      f0      :     0.001151  f :     0.016915
      f+1     :     0.001049
      f-1     :     0.007671
      f+2     :     0.004398
      f-2     :     0.001698
      f+3     :     0.000585
      f-3     :     0.000363
 62 H s       :     0.619423  s :     0.619423
      pz      :     0.097874  p :     0.341684
      px      :     0.106257
      py      :     0.137554
      dz2     :     0.020051  d :     0.087172
      dxz     :     0.016058
      dyz     :     0.023155
      dx2y2   :     0.013533
      dxy     :     0.014375
 63 H s       :     0.643896  s :     0.643896
      pz      :     0.143834  p :     0.417170
      px      :     0.129386
      py      :     0.143950
      dz2     :     0.029112  d :     0.111048
      dxz     :     0.031363
      dyz     :     0.032374
      dx2y2   :     0.008199
      dxy     :     0.010000
 64 O s       :     3.211297  s :     3.211297
      pz      :     1.506222  p :     4.470097
      px      :     1.501327
      py      :     1.462548
      dz2     :     0.013367  d :     0.079402
      dxz     :     0.024136
      dyz     :     0.009951
      dx2y2   :     0.020041
      dxy     :     0.011908
      f0      :     0.000680  f :     0.017281
      f+1     :     0.003840
      f-1     :     0.002636
      f+2     :     0.003774
      f-2     :     0.000964
      f+3     :     0.003080
      f-3     :     0.002306
 65 H s       :     0.623134  s :     0.623134
      pz      :     0.162004  p :     0.392390
      px      :     0.134153
      py      :     0.096232
      dz2     :     0.030073  d :     0.098019
      dxz     :     0.024465
      dyz     :     0.017982
      dx2y2   :     0.012450
      dxy     :     0.013049
 66 H s       :     0.618975  s :     0.618975
      pz      :     0.094643  p :     0.369100
      px      :     0.100656
      py      :     0.173802
      dz2     :     0.011217  d :     0.097615
      dxz     :     0.004585
      dyz     :     0.025798
      dx2y2   :     0.029046
      dxy     :     0.026970
 67 O s       :     3.225252  s :     3.225252
      pz      :     1.628254  p :     4.526012
      px      :     1.537400
      py      :     1.360358
      dz2     :     0.007751  d :     0.067811
      dxz     :     0.011084
      dyz     :     0.010302
      dx2y2   :     0.005062
      dxy     :     0.033611
      f0      :     0.001537  f :     0.017370
      f+1     :     0.000522
      f-1     :     0.001964
      f+2     :     0.000282
      f-2     :     0.003177
      f+3     :     0.005106
      f-3     :     0.004782
 68 H s       :     0.605186  s :     0.605186
      pz      :     0.106396  p :     0.359411
      px      :     0.132131
      py      :     0.120884
      dz2     :     0.011827  d :     0.093508
      dxz     :     0.013011
      dyz     :     0.018955
      dx2y2   :     0.024090
      dxy     :     0.025625
 69 H s       :     0.620906  s :     0.620906
      pz      :     0.116889  p :     0.395492
      px      :     0.161122
      py      :     0.117481
      dz2     :     0.014331  d :     0.100730
      dxz     :     0.019263
      dyz     :     0.015539
      dx2y2   :     0.027353
      dxy     :     0.024244
 70 O s       :     3.183978  s :     3.183978
      pz      :     1.408944  p :     4.411045
      px      :     1.505821
      py      :     1.496280
      dz2     :     0.009395  d :     0.079458
      dxz     :     0.022573
      dyz     :     0.020296
      dx2y2   :     0.005173
      dxy     :     0.022022
      f0      :     0.002194  f :     0.019720
      f+1     :     0.003613
      f-1     :     0.001414
      f+2     :     0.002092
      f-2     :     0.005943
      f+3     :     0.000788
      f-3     :     0.003677
 71 H s       :     0.623157  s :     0.623157
      pz      :     0.106075  p :     0.397456
      px      :     0.165488
      py      :     0.125893
      dz2     :     0.018226  d :     0.107722
      dxz     :     0.021669
      dyz     :     0.012273
      dx2y2   :     0.030227
      dxy     :     0.025327
 72 H s       :     0.613923  s :     0.613923
      pz      :     0.140059  p :     0.395761
      px      :     0.140134
      py      :     0.115569
      dz2     :     0.029771  d :     0.103063
      dxz     :     0.025399
      dyz     :     0.020098
      dx2y2   :     0.013248
      dxy     :     0.014547
 73 O s       :     3.206945  s :     3.206945
      pz      :     1.524470  p :     4.446521
      px      :     1.607430
      py      :     1.314621
      dz2     :     0.020729  d :     0.110572
      dxz     :     0.009508
      dyz     :     0.024994
      dx2y2   :     0.042096
      dxy     :     0.013245
      f0      :     0.001714  f :     0.018138
      f+1     :     0.000857
      f-1     :     0.005694
      f+2     :     0.002959
      f-2     :     0.000642
      f+3     :     0.003153
      f-3     :     0.003121
 74 H s       :     0.584427  s :     0.584427
      pz      :     0.083202  p :     0.408316
      px      :     0.100789
      py      :     0.224325
      dz2     :     0.007305  d :     0.082447
      dxz     :     0.002008
      dyz     :     0.023938
      dx2y2   :     0.022817
      dxy     :     0.026379
 75 H s       :     0.628390  s :     0.628390
      pz      :     0.160769  p :     0.372210
      px      :     0.108774
      py      :     0.102666
      dz2     :     0.029118  d :     0.098622
      dxz     :     0.021274
      dyz     :     0.024273
      dx2y2   :     0.010422
      dxy     :     0.013535
 76 O s       :     3.211070  s :     3.211070
      pz      :     1.389182  p :     4.456684
      px      :     1.604632
      py      :     1.462870
      dz2     :     0.054701  d :     0.098584
      dxz     :     0.003743
      dyz     :     0.019172
      dx2y2   :     0.004688
      dxy     :     0.016281
      f0      :     0.007196  f :     0.021848
      f+1     :     0.001869
      f-1     :     0.007248
      f+2     :     0.000502
      f-2     :     0.000501
      f+3     :     0.003314
      f-3     :     0.001218
 77 H s       :     0.589325  s :     0.589325
      pz      :     0.249866  p :     0.442114
      px      :     0.098324
      py      :     0.093924
      dz2     :     0.034198  d :     0.090931
      dxz     :     0.027904
      dyz     :     0.025726
      dx2y2   :     0.001419
      dxy     :     0.001684
 78 H s       :     0.613431  s :     0.613431
      pz      :     0.088344  p :     0.371886
      px      :     0.134329
      py      :     0.149213
      dz2     :     0.008454  d :     0.099127
      dxz     :     0.009935
      dyz     :     0.020450
      dx2y2   :     0.034087
      dxy     :     0.026201
 79 O s       :     3.211237  s :     3.211237
      pz      :     1.564924  p :     4.531160
      px      :     1.554429
      py      :     1.411806
      dz2     :     0.009399  d :     0.072061
      dxz     :     0.015743
      dyz     :     0.016430
      dx2y2   :     0.017896
      dxy     :     0.012593
      f0      :     0.001381  f :     0.016458
      f+1     :     0.002673
      f-1     :     0.001777
      f+2     :     0.003669
      f-2     :     0.003129
      f+3     :     0.000988
      f-3     :     0.002841
 80 H s       :     0.625804  s :     0.625804
      pz      :     0.149369  p :     0.372181
      px      :     0.133657
      py      :     0.089155
      dz2     :     0.027027  d :     0.097652
      dxz     :     0.023607
      dyz     :     0.016139
      dx2y2   :     0.018026
      dxy     :     0.012852
 81 H s       :     0.605377  s :     0.605377
      pz      :     0.120181  p :     0.463132
      px      :     0.109257
      py      :     0.233694
      dz2     :     0.010146  d :     0.098359
      dxz     :     0.004854
      dyz     :     0.029555
      dx2y2   :     0.026200
      dxy     :     0.027603
 82 O s       :     3.163852  s :     3.163852
      pz      :     1.331583  p :     4.399153
      px      :     1.499329
      py      :     1.568241
      dz2     :     0.024430  d :     0.108605
      dxz     :     0.031762
      dyz     :     0.020968
      dx2y2   :     0.017165
      dxy     :     0.014280
      f0      :     0.002816  f :     0.021170
      f+1     :     0.006903
      f-1     :     0.001397
      f+2     :     0.001573
      f-2     :     0.004775
      f+3     :     0.002375
      f-3     :     0.001331
 83 H s       :     0.599574  s :     0.599574
      pz      :     0.188465  p :     0.460910
      px      :     0.155525
      py      :     0.116920
      dz2     :     0.028504  d :     0.104925
      dxz     :     0.030480
      dyz     :     0.028743
      dx2y2   :     0.008784
      dxy     :     0.008414
 84 H s       :     0.611342  s :     0.611342
      pz      :     0.103687  p :     0.387846
      px      :     0.142586
      py      :     0.141573
      dz2     :     0.023074  d :     0.105852
      dxz     :     0.018776
      dyz     :     0.016965
      dx2y2   :     0.026138
      dxy     :     0.020899
 85 O s       :     3.227677  s :     3.227677
      pz      :     1.637164  p :     4.482585
      px      :     1.383289
      py      :     1.462132
      dz2     :     0.007923  d :     0.084351
      dxz     :     0.015477
      dyz     :     0.020279
      dx2y2   :     0.025350
      dxy     :     0.015323
      f0      :     0.002194  f :     0.017221
      f+1     :     0.000516
      f-1     :     0.000482
      f+2     :     0.005082
      f-2     :     0.002701
      f+3     :     0.004677
      f-3     :     0.001570
 86 H s       :     0.614974  s :     0.614974
      pz      :     0.132667  p :     0.407737
      px      :     0.089011
      py      :     0.186059
      dz2     :     0.014344  d :     0.092936
      dxz     :     0.006991
      dyz     :     0.026216
      dx2y2   :     0.025888
      dxy     :     0.019496
 87 H s       :     0.613749  s :     0.613749
      pz      :     0.110986  p :     0.349575
      px      :     0.156512
      py      :     0.082077
      dz2     :     0.011578  d :     0.091303
      dxz     :     0.029335
      dyz     :     0.002995
      dx2y2   :     0.024030
      dxy     :     0.023365
 88 O s       :     3.231615  s :     3.231615
      pz      :     1.312285  p :     4.536575
      px      :     1.627694
      py      :     1.596596
      dz2     :     0.015153  d :     0.074310
      dxz     :     0.018327
      dyz     :     0.027273
      dx2y2   :     0.006096
      dxy     :     0.007460
      f0      :     0.001297  f :     0.017704
      f+1     :     0.002720
      f-1     :     0.005519
      f+2     :     0.001409
      f-2     :     0.005455
      f+3     :     0.000382
      f-3     :     0.000921
 89 H s       :     0.619733  s :     0.619733
      pz      :     0.114941  p :     0.401614
      px      :     0.153023
      py      :     0.133650
      dz2     :     0.023951  d :     0.097857
      dxz     :     0.020783
      dyz     :     0.021232
      dx2y2   :     0.017472
      dxy     :     0.014418
 90 H s       :     0.603537  s :     0.603537
      pz      :     0.148575  p :     0.398127
      px      :     0.111413
      py      :     0.138139
      dz2     :     0.023371  d :     0.091162
      dxz     :     0.022113
      dyz     :     0.025495
      dx2y2   :     0.010840
      dxy     :     0.009344
 91 O s       :     3.196831  s :     3.196831
      pz      :     1.378827  p :     4.486781
      px      :     1.506325
      py      :     1.601629
      dz2     :     0.010558  d :     0.079404
      dxz     :     0.030615
      dyz     :     0.019127
      dx2y2   :     0.011332
      dxy     :     0.007771
      f0      :     0.002150  f :     0.017012
      f+1     :     0.002031
      f-1     :     0.003290
      f+2     :     0.004784
      f-2     :     0.002388
      f+3     :     0.001863
      f-3     :     0.000508
 92 H s       :     0.643588  s :     0.643588
      pz      :     0.146964  p :     0.412193
      px      :     0.114807
      py      :     0.150422
      dz2     :     0.031745  d :     0.110074
      dxz     :     0.026108
      dyz     :     0.027667
      dx2y2   :     0.013018
      dxy     :     0.011536
 93 H s       :     0.601235  s :     0.601235
      pz      :     0.125658  p :     0.392303
      px      :     0.168245
      py      :     0.098400
      dz2     :     0.018893  d :     0.087912
      dxz     :     0.022214
      dyz     :     0.011966
      dx2y2   :     0.017035
      dxy     :     0.017805
 94 O s       :     3.236191  s :     3.236191
      pz      :     1.445818  p :     4.557742
      px      :     1.622666
      py      :     1.489258
      dz2     :     0.019409  d :     0.067429
      dxz     :     0.018159
      dyz     :     0.011476
      dx2y2   :     0.009897
      dxy     :     0.008488
      f0      :     0.002252  f :     0.016939
      f+1     :     0.004957
      f-1     :     0.001094
      f+2     :     0.001704
      f-2     :     0.002824
      f+3     :     0.002915
      f-3     :     0.001194
 95 H s       :     0.619001  s :     0.619001
      pz      :     0.093818  p :     0.376704
      px      :     0.123985
      py      :     0.158901
      dz2     :     0.014460  d :     0.098566
      dxz     :     0.008617
      dyz     :     0.021517
      dx2y2   :     0.027148
      dxy     :     0.026824
 96 H s       :     0.592431  s :     0.592431
      pz      :     0.220415  p :     0.440364
      px      :     0.135701
      py      :     0.084248
      dz2     :     0.029143  d :     0.088714
      dxz     :     0.025920
      dyz     :     0.019179
      dx2y2   :     0.007717
      dxy     :     0.006756
 97 O s       :     3.203522  s :     3.203522
      pz      :     1.616837  p :     4.510599
      px      :     1.551903
      py      :     1.341858
      dz2     :     0.009219  d :     0.064848
      dxz     :     0.012625
      dyz     :     0.007246
      dx2y2   :     0.024412
      dxy     :     0.011346
      f0      :     0.001176  f :     0.017043
      f+1     :     0.001423
      f-1     :     0.001894
      f+2     :     0.003321
      f-2     :     0.002519
      f+3     :     0.001645
      f-3     :     0.005065
 98 H s       :     0.632351  s :     0.632351
      pz      :     0.114535  p :     0.387831
      px      :     0.107802
      py      :     0.165494
      dz2     :     0.008920  d :     0.103207
      dxz     :     0.000472
      dyz     :     0.035732
      dx2y2   :     0.023833
      dxy     :     0.034250
 99 H s       :     0.616413  s :     0.616413
      pz      :     0.150033  p :     0.416326
      px      :     0.171609
      py      :     0.094684
      dz2     :     0.022378  d :     0.097995
      dxz     :     0.023571
      dyz     :     0.011714
      dx2y2   :     0.023658
      dxy     :     0.016674
100 O s       :     3.177701  s :     3.177701
      pz      :     1.478836  p :     4.426482
      px      :     1.336247
      py      :     1.611399
      dz2     :     0.015403  d :     0.094252
      dxz     :     0.029819
      dyz     :     0.016619
      dx2y2   :     0.023885
      dxy     :     0.008527
      f0      :     0.003815  f :     0.019772
      f+1     :     0.006166
      f-1     :     0.000550
      f+2     :     0.004088
      f-2     :     0.001283
      f+3     :     0.001939
      f-3     :     0.001930
101 H s       :     0.627308  s :     0.627308
      pz      :     0.171708  p :     0.387490
      px      :     0.100559
      py      :     0.115223
      dz2     :     0.034307  d :     0.105652
      dxz     :     0.024245
      dyz     :     0.026970
      dx2y2   :     0.009012
      dxy     :     0.011117
102 H s       :     0.619717  s :     0.619717
      pz      :     0.109211  p :     0.400634
      px      :     0.175787
      py      :     0.115636
      dz2     :     0.009382  d :     0.099973
      dxz     :     0.030408
      dyz     :     0.005030
      dx2y2   :     0.023487
      dxy     :     0.031667
103 O s       :     3.195626  s :     3.195626
      pz      :     1.332217  p :     4.473772
      px      :     1.559421
      py      :     1.582134
      dz2     :     0.019362  d :     0.096024
      dxz     :     0.028490
      dyz     :     0.019957
      dx2y2   :     0.021654
      dxy     :     0.006561
      f0      :     0.002435  f :     0.016405
      f+1     :     0.000898
      f-1     :     0.005005
      f+2     :     0.002302
      f-2     :     0.003150
      f+3     :     0.000840
      f-3     :     0.001775
104 H s       :     0.615248  s :     0.615248
      pz      :     0.106330  p :     0.366546
      px      :     0.146739
      py      :     0.113476
      dz2     :     0.021650  d :     0.097617
      dxz     :     0.021786
      dyz     :     0.017149
      dx2y2   :     0.019619
      dxy     :     0.017413
105 H s       :     0.605192  s :     0.605192
      pz      :     0.145651  p :     0.347575
      px      :     0.087477
      py      :     0.114447
      dz2     :     0.027793  d :     0.091239
      dxz     :     0.024362
      dyz     :     0.028964
      dx2y2   :     0.005763
      dxy     :     0.004356
106 O s       :     3.200352  s :     3.200352
      pz      :     1.498949  p :     4.447826
      px      :     1.423677
      py      :     1.525201
      dz2     :     0.010376  d :     0.083090
      dxz     :     0.023029
      dyz     :     0.019105
      dx2y2   :     0.004983
      dxy     :     0.025596
      f0      :     0.002890  f :     0.018912
      f+1     :     0.003654
      f-1     :     0.002960
      f+2     :     0.000587
      f-2     :     0.005449
      f+3     :     0.001064
      f-3     :     0.002308
107 H s       :     0.629093  s :     0.629093
      pz      :     0.116392  p :     0.375546
      px      :     0.139902
      py      :     0.119252
      dz2     :     0.011320  d :     0.099726
      dxz     :     0.023737
      dyz     :     0.013297
      dx2y2   :     0.029532
      dxy     :     0.021841
108 H s       :     0.617480  s :     0.617480
      pz      :     0.159192  p :     0.367980
      px      :     0.097124
      py      :     0.111664
      dz2     :     0.029708  d :     0.098322
      dxz     :     0.021624
      dyz     :     0.023718
      dx2y2   :     0.013351
      dxy     :     0.009921
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618 Q 


                      *****************************
                      * 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      6.1001     6.0000    -0.1001     3.6800     3.6800    -0.0000
  1 H      0.8211     1.0000     0.1789     0.9704     0.9704    -0.0000
  2 H      0.8325     1.0000     0.1675     0.9912     0.9912     0.0000
  3 C      6.2592     6.0000    -0.2592     3.8612     3.8612    -0.0000
  4 H      0.8299     1.0000     0.1701     0.9932     0.9932    -0.0000
  5 H      0.8525     1.0000     0.1475     0.9545     0.9545    -0.0000
  6 C      6.1579     6.0000    -0.1579     3.4311     3.4311    -0.0000
  7 H      0.8328     1.0000     0.1672     1.0038     1.0038    -0.0000
  8 H      0.8635     1.0000     0.1365     1.0107     1.0107    -0.0000
  9 C      6.3632     6.0000    -0.3632     3.7618     3.7618    -0.0000
 10 H      0.7827     1.0000     0.2173     0.9158     0.9158    -0.0000
 11 H      0.8189     1.0000     0.1811     0.9317     0.9317    -0.0000
 12 O      8.4152     8.0000    -0.4152     1.9681     1.9681     0.0000
 13 H      0.7912     1.0000     0.2088     1.0133     1.0133     0.0000
 14 O      8.5280     8.0000    -0.5280     1.6940     1.6940     0.0000
 15 H      0.8230     1.0000     0.1770     1.0463     1.0463     0.0000
 16 O      8.5102     8.0000    -0.5102     1.9195     1.9195     0.0000
 17 H      0.8112     1.0000     0.1888     1.0312     1.0312     0.0000
 18 H      0.6524     1.0000     0.3476     0.9115     0.9115    -0.0000
 19 O      8.5592     8.0000    -0.5592     2.0500     2.0500    -0.0000
 20 H      0.7144     1.0000     0.2856     0.9439     0.9439     0.0000
 21 H      0.7526     1.0000     0.2474     0.9557     0.9557    -0.0000
 22 O      8.6080     8.0000    -0.6080     1.9432     1.9432    -0.0000
 23 H      0.6775     1.0000     0.3225     0.9208     0.9208    -0.0000
 24 H      0.7411     1.0000     0.2589     0.9678     0.9678     0.0000
 25 O      8.6101     8.0000    -0.6101     2.1618     2.1618     0.0000
 26 H      0.7101     1.0000     0.2899     0.9485     0.9485     0.0000
 27 H      0.7086     1.0000     0.2914     0.9115     0.9115    -0.0000
 28 O      8.5327     8.0000    -0.5327     2.1165     2.1165    -0.0000
 29 H      0.7125     1.0000     0.2875     0.9165     0.9165    -0.0000
 30 H      0.7639     1.0000     0.2361     0.9833     0.9833    -0.0000
 31 O      8.6609     8.0000    -0.6609     1.8594     1.8594     0.0000
 32 H      0.6688     1.0000     0.3312     0.9401     0.9401     0.0000
 33 H      0.6804     1.0000     0.3196     0.9367     0.9367     0.0000
 34 O      8.6680     8.0000    -0.6680     1.8575     1.8575    -0.0000
 35 H      0.6848     1.0000     0.3152     0.9365     0.9365     0.0000
 36 H      0.6786     1.0000     0.3214     0.8962     0.8962    -0.0000
 37 O      8.6972     8.0000    -0.6972     1.8378     1.8378    -0.0000
 38 H      0.6506     1.0000     0.3494     0.9623     0.9623    -0.0000
 39 H      0.6845     1.0000     0.3155     0.9731     0.9731    -0.0000
 40 O      8.6328     8.0000    -0.6328     1.8272     1.8272     0.0000
 41 H      0.6376     1.0000     0.3624     0.8835     0.8835    -0.0000
 42 H      0.7070     1.0000     0.2930     0.9532     0.9532     0.0000
 43 O      8.4598     8.0000    -0.4598     1.9367     1.9367    -0.0000
 44 H      0.7709     1.0000     0.2291     0.9908     0.9908    -0.0000
 45 H      0.7752     1.0000     0.2248     1.0125     1.0125     0.0000
 46 O      8.6623     8.0000    -0.6623     1.7244     1.7244    -0.0000
 47 H      0.6508     1.0000     0.3492     0.9072     0.9072    -0.0000
 48 H      0.7005     1.0000     0.2995     0.9450     0.9450    -0.0000
 49 O      8.5353     8.0000    -0.5353     1.9138     1.9138    -0.0000
 50 H      0.6876     1.0000     0.3124     0.9346     0.9346    -0.0000
 51 H      0.7567     1.0000     0.2433     0.9769     0.9769     0.0000
 52 O      8.5428     8.0000    -0.5428     1.9098     1.9098    -0.0000
 53 H      0.7083     1.0000     0.2917     0.9279     0.9279    -0.0000
 54 H      0.7184     1.0000     0.2816     0.9756     0.9756    -0.0000
 55 O      8.4798     8.0000    -0.4798     1.9063     1.9063    -0.0000
 56 H      0.7517     1.0000     0.2483     0.9569     0.9569    -0.0000
 57 H      0.7428     1.0000     0.2572     0.9489     0.9489    -0.0000
 58 O      8.5357     8.0000    -0.5357     1.9043     1.9043    -0.0000
 59 H      0.7063     1.0000     0.2937     0.9475     0.9475     0.0000
 60 H      0.7422     1.0000     0.2578     0.9548     0.9548    -0.0000
 61 O      8.4908     8.0000    -0.4908     1.9189     1.9189    -0.0000
 62 H      0.7393     1.0000     0.2607     0.9750     0.9750    -0.0000
 63 H      0.7609     1.0000     0.2391     0.9841     0.9841     0.0000
 64 O      8.4894     8.0000    -0.4894     1.9768     1.9768     0.0000
 65 H      0.7544     1.0000     0.2456     1.0042     1.0042     0.0000
 66 H      0.7304     1.0000     0.2696     0.9858     0.9858     0.0000
 67 O      8.6155     8.0000    -0.6155     1.8955     1.8955    -0.0000
 68 H      0.6770     1.0000     0.3230     0.9546     0.9546     0.0000
 69 H      0.7006     1.0000     0.2994     0.9598     0.9598    -0.0000
 70 O      8.4754     8.0000    -0.4754     1.9750     1.9750    -0.0000
 71 H      0.7633     1.0000     0.2367     0.9895     0.9895     0.0000
 72 H      0.7557     1.0000     0.2443     0.9841     0.9841    -0.0000
 73 O      8.5826     8.0000    -0.5826     1.9434     1.9434    -0.0000
 74 H      0.6475     1.0000     0.3525     0.9077     0.9077    -0.0000
 75 H      0.7306     1.0000     0.2694     0.9649     0.9649    -0.0000
 76 O      8.6100     8.0000    -0.6100     1.8242     1.8242    -0.0000
 77 H      0.6833     1.0000     0.3167     0.9132     0.9132     0.0000
 78 H      0.6975     1.0000     0.3025     0.9416     0.9416     0.0000
 79 O      8.6356     8.0000    -0.6356     1.8528     1.8528    -0.0000
 80 H      0.6924     1.0000     0.3076     0.9255     0.9255     0.0000
 81 H      0.6865     1.0000     0.3135     1.0119     1.0119    -0.0000
 82 O      8.5401     8.0000    -0.5401     1.9922     1.9922     0.0000
 83 H      0.7321     1.0000     0.2679     0.9597     0.9597     0.0000
 84 H      0.7188     1.0000     0.2812     0.9497     0.9497     0.0000
 85 O      8.5866     8.0000    -0.5866     1.9267     1.9267    -0.0000
 86 H      0.6999     1.0000     0.3001     0.9675     0.9675    -0.0000
 87 H      0.6936     1.0000     0.3064     0.9490     0.9490    -0.0000
 88 O      8.5748     8.0000    -0.5748     1.8275     1.8275     0.0000
 89 H      0.7565     1.0000     0.2435     1.0323     1.0323    -0.0000
 90 H      0.6972     1.0000     0.3028     0.9742     0.9742     0.0000
 91 O      8.5826     8.0000    -0.5826     1.9102     1.9102    -0.0000
 92 H      0.7335     1.0000     0.2665     0.9577     0.9577    -0.0000
 93 H      0.6846     1.0000     0.3154     0.9077     0.9077    -0.0000
 94 O      8.6903     8.0000    -0.6903     1.8113     1.8113    -0.0000
 95 H      0.6627     1.0000     0.3373     0.9088     0.9088    -0.0000
 96 H      0.6638     1.0000     0.3362     0.9801     0.9801     0.0000
 97 O      8.5320     8.0000    -0.5320     1.9214     1.9214    -0.0000
 98 H      0.7526     1.0000     0.2474     0.9964     0.9964     0.0000
 99 H      0.7207     1.0000     0.2793     0.9994     0.9994     0.0000
100 O      8.4793     8.0000    -0.4793     1.9232     1.9232    -0.0000
101 H      0.7575     1.0000     0.2425     0.9809     0.9809     0.0000
102 H      0.7686     1.0000     0.2314     0.9790     0.9790    -0.0000
103 O      8.5919     8.0000    -0.5919     1.8890     1.8890     0.0000
104 H      0.6968     1.0000     0.3032     0.9554     0.9554    -0.0000
105 H      0.6810     1.0000     0.3190     0.9408     0.9408    -0.0000
106 O      8.5267     8.0000    -0.5267     1.9386     1.9386     0.0000
107 H      0.7209     1.0000     0.2791     0.9476     0.9476     0.0000
108 H      0.7219     1.0000     0.2781     0.9710     0.9710     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9960 B(  0-C ,  2-H ) :   0.9949 B(  0-C ,  3-C ) :   0.7997 
B(  0-C ,  6-C ) :   0.1174 B(  0-C , 14-O ) :   0.6932 B(  3-C ,  4-H ) :   1.0290 
B(  3-C ,  5-H ) :   1.0108 B(  3-C ,  6-C ) :   0.8102 B(  6-C ,  7-H ) :   1.0443 
B(  6-C ,  8-H ) :   0.9894 B(  6-C ,  9-C ) :   0.6819 B(  9-C , 10-H ) :   0.9696 
B(  9-C , 11-H ) :   0.9848 B(  9-C , 12-O ) :   0.8945 B( 12-O , 13-H ) :   0.9952 
B( 14-O , 15-H ) :   0.9403 B( 16-O , 17-H ) :   0.9707 B( 16-O , 18-H ) :   0.8497 
B( 19-O , 20-H ) :   0.9404 B( 19-O , 21-H ) :   0.9384 B( 22-O , 23-H ) :   0.8864 
B( 22-O , 24-H ) :   0.9130 B( 25-O , 26-H ) :   0.8960 B( 25-O , 27-H ) :   0.9305 
B( 28-O , 29-H ) :   0.9561 B( 28-O , 30-H ) :   0.9467 B( 31-O , 32-H ) :   0.8779 
B( 31-O , 33-H ) :   0.9309 B( 34-O , 35-H ) :   0.9103 B( 34-O , 36-H ) :   0.8428 
B( 37-O , 38-H ) :   0.8467 B( 37-O , 39-H ) :   0.9550 B( 40-O , 41-H ) :   0.8825 
B( 40-O , 42-H ) :   0.8776 B( 43-O , 44-H ) :   0.9592 B( 43-O , 45-H ) :   0.9555 
B( 46-O , 47-H ) :   0.8891 B( 46-O , 48-H ) :   0.8587 B( 49-O , 50-H ) :   0.9273 
B( 49-O , 51-H ) :   0.9602 B( 52-O , 53-H ) :   0.9150 B( 52-O , 54-H ) :   0.9702 
B( 55-O , 56-H ) :   0.9529 B( 55-O , 57-H ) :   0.9051 B( 58-O , 59-H ) :   0.9302 
B( 58-O , 60-H ) :   0.9417 B( 61-O , 62-H ) :   0.9385 B( 61-O , 63-H ) :   0.9731 
B( 64-O , 65-H ) :   0.9507 B( 64-O , 66-H ) :   0.9735 B( 67-O , 68-H ) :   0.9432 
B( 67-O , 69-H ) :   0.9149 B( 70-O , 71-H ) :   0.9663 B( 70-O , 72-H ) :   0.9193 
B( 73-O , 74-H ) :   0.8661 B( 73-O , 75-H ) :   0.9523 B( 76-O , 77-H ) :   0.8423 
B( 76-O , 78-H ) :   0.9295 B( 79-O , 80-H ) :   0.9129 B( 79-O , 81-H ) :   0.9115 
B( 82-O , 83-H ) :   0.9186 B( 82-O , 84-H ) :   0.9370 B( 85-O , 86-H ) :   0.9063 
B( 85-O , 87-H ) :   0.9387 B( 88-O , 89-H ) :   0.9564 B( 88-O , 90-H ) :   0.8975 
B( 91-O , 92-H ) :   0.9484 B( 91-O , 93-H ) :   0.8719 B( 94-O , 95-H ) :   0.9006 
B( 94-O , 96-H ) :   0.8709 B( 97-O , 98-H ) :   0.9835 B( 97-O , 99-H ) :   0.9357 
B(100-O ,101-H ) :   0.9659 B(100-O ,102-H ) :   0.9209 B(103-O ,104-H ) :   0.9330 
B(103-O ,105-H ) :   0.9201 B(106-O ,107-H ) :   0.9329 B(106-O ,108-H ) :   0.9640 


Environment variable NBOEXE for nbo6.exe or nbo5.exe not set! Skipping NBO-Analysis

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

Total SCF time: 0 days 0 hours 11 min 6 sec 

Total time                  ....     666.367 sec
Sum of individual times     ....     647.351 sec  ( 97.1%)

Fock matrix formation       ....     574.566 sec  ( 86.2%)
  Split-RI-J                ....      47.663 sec  (  8.3% of F)
  Chain of spheres X        ....     485.746 sec  ( 84.5% of F)
  XC integration            ....      32.491 sec  (  5.7% of F)
    Basis function eval.    ....       6.018 sec  ( 18.5% of XC)
    Density eval.           ....      12.900 sec  ( 39.7% of XC)
    XC-Functional eval.     ....       0.304 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.833 sec  ( 24.1% of XC)
Diagonalization             ....      11.943 sec  (  1.8%)
Density matrix formation    ....       2.072 sec  (  0.3%)
Population analysis         ....       3.901 sec  (  0.6%)
Initial guess               ....       5.956 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.731 sec  (  1.9%)
SOSCF solution              ....      12.532 sec  (  1.9%)
Grid generation             ....      23.650 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1147.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2843.345427731880
-------------------------   --------------------



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  619
Basis set dimensions             ... 2710
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 26.3 sec)
RI-J gradient            (SHARK) ... done ( 11.1 sec)
COSX-gradient                    ... done (139.5 sec)
Exchange-correlation gradient    ... done

------------------
CARTESIAN GRADIENT
------------------

WARNING: THERE ARE 1530 FIXED CARTESIAN COORDINATES
   1   C   :   -0.000556868   -0.009990705    0.008146392
   2   H   :   -0.009557281    0.018873868    0.001801757
   3   H   :    0.001666618   -0.022927112   -0.002435134
   4   C   :    0.034539024    0.008576851   -0.031354089
   5   H   :   -0.014589945    0.000633311    0.006815377
   6   H   :   -0.009887818    0.003815965    0.002766313
   7   C   :   -0.026175288    0.004353215   -0.026443243
   8   H   :   -0.001236426   -0.004003263   -0.004135716
   9   H   :    0.012535348    0.002837343    0.015777637
  10   C   :    0.024195258    0.021027661    0.000878037
  11   H   :   -0.021200969    0.004794633   -0.009416822
  12   H   :   -0.004965172   -0.015187961    0.007728871
  13   O   :    0.008767900   -0.019159194   -0.003014310
  14   H   :    0.000448216    0.011287211    0.003539802
  15   O   :   -0.001162235    0.006651135    0.056330330
  16   H   :    0.007811433   -0.015048323   -0.027201026
  17   O   :    0.018835116   -0.009819587   -0.010604545
  18   H   :   -0.001415644    0.004373740   -0.001923082
  19   H   :   -0.022019949    0.006312076    0.012963969
  20   O   :    0.014361511   -0.001115511   -0.022732879
  21   H   :   -0.003224321   -0.000516655    0.005977359
  22   H   :   -0.014108535    0.001892627    0.027852908
  23   O   :    0.001341453   -0.019146727   -0.027214995
  24   H   :   -0.007235304    0.011524193    0.008673028
  25   H   :   -0.001073404    0.005381604    0.008374527
  26   O   :    0.025286488    0.013064393    0.007469805
  27   H   :   -0.017440464   -0.004295691   -0.014983353
  28   H   :   -0.007313972   -0.010275407    0.007819956
  29   O   :   -0.000524805    0.010049866    0.009696166
  30   H   :   -0.003008325   -0.008916562   -0.013987947
  31   H   :    0.002470872   -0.002259678   -0.004363237
  32   O   :    0.012463509    0.024768104   -0.021756527
  33   H   :    0.005594807   -0.008887254    0.003153082
  34   H   :   -0.021252473   -0.026794561    0.012830091
  35   O   :   -0.006809870    0.005425387    0.005295530
  36   H   :   -0.004925061    0.011257183    0.002601360
  37   H   :    0.008752484   -0.001506024   -0.005076416
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 596   Q   :   -0.150708870   -0.124621092   -0.169071867
 597   Q   :    0.194724507    0.142102531   -0.014389575
 598   Q   :   -0.044831768   -0.008267949    0.184253675
 599   Q   :   -0.160980694    0.175282706   -0.084360371
 600   Q   :   -0.034866420   -0.236826278    0.080961938
 601   Q   :    0.196151506    0.067398881    0.018470262
 602   Q   :    0.003715297    0.119352850   -0.206787272
 603   Q   :    0.040117590   -0.251742397    0.045917009
 604   Q   :   -0.028734581    0.140312927    0.166210849
 605   Q   :   -0.049399243   -0.282743664    0.046833324
 606   Q   :    0.253359643    0.144020774    0.108032500
 607   Q   :   -0.203488851    0.142662777   -0.151945617
 608   Q   :   -0.185617669   -0.061945827   -0.202265851
 609   Q   :   -0.059812733    0.072648839    0.259427608
 610   Q   :    0.237412377   -0.018391948   -0.063255576
 611   Q   :   -0.239358083    0.139877469   -0.069111993
 612   Q   :    0.010199714   -0.239681440    0.080764148
 613   Q   :    0.233114439    0.110285124   -0.015379727
 614   Q   :    0.157822187    0.122086352   -0.158869583
 615   Q   :   -0.102074544    0.068273845    0.271463470
 616   Q   :   -0.053519600   -0.193165327   -0.098351944
 617   Q   :   -0.173471627    0.070777432   -0.215972929
 618   Q   :    0.238905102    0.026525816    0.017359015
 619   Q   :   -0.071660161   -0.104965128    0.190769545

Difference to translation invariance:
           :   -0.0001565062   -0.0003579448    0.0000409809

Difference to rotation invariance:
           :    0.0042516808   -0.0108751659    0.0009017626

Norm of the cartesian gradient     ...    6.1995484462
RMS gradient                       ...    0.1438646542
MAX gradient                       ...    0.3336790555

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

Total SCF gradient time            ...      218.310 sec

One electron gradient       ....      26.341 sec  ( 12.1%)
RI-J Coulomb gradient       ....      11.138 sec  (  5.1%)
COSX gradient               ....     139.533 sec  ( 63.9%)
XC gradient                 ....      16.250 sec  (  7.4%)

Maximum memory used throughout the entire SCFGRAD-calculation: 832.8 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final058.orca.gbw
Electron density                                ... final058.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.750382, 20.562611 22.420366)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.38744       1.00590      -2.01636
Nuclear contribution   :     -1.35268       1.79297      -0.20080
                        -----------------------------------------
Total Dipole Moment    :      0.03476       2.79887      -2.21716
                        -----------------------------------------
Magnitude (a.u.)       :      3.57081
Magnitude (Debye)      :      9.07628



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001581     0.001494     0.001158 
Rotational constants in MHz :    47.407243    44.789314    34.716856 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.541725     3.273326    -1.320060 
x,y,z [Debye]:    -1.376955     8.320134    -3.355327 

 

Timings for individual modules:

Sum of individual times         ...      907.549 sec (=  15.126 min)
GTO integral calculation        ...       13.571 sec (=   0.226 min)   1.5 %
SCF iterations                  ...      671.062 sec (=  11.184 min)  73.9 %
SCF Gradient evaluation         ...      222.916 sec (=   3.715 min)  24.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 15 seconds 473 msec
