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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-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 = final024.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  12.77  10.38  11.09  #1
| 28>   H  13.34  10.68  10.21  #2
| 29>   H  12.35  9.35  10.86  #3
| 30>   C  11.55  11.35  11.41  #4
| 31>   H  11.13  11.01  12.32  #5
| 32>   H  11.75  12.36  11.63  #6
| 33>   C  10.56  11.09  10.32  #7
| 34>   H  10.61  10.02  10.03  #8
| 35>   H  10.85  11.66  9.51  #9
| 36>   C  9.15  11.41  10.76  #10
| 37>   H  9.06  12.49  10.95  #11
| 38>   H  8.87  10.89  11.63  #12
| 39>   O  8.21  11.24  9.69  #13
| 40>   H  7.35  11.31  10.12  #14
| 41>   O  13.68  10.46  12.21  #15
| 42>   H  14.49  10.12  11.86  #16
| 43>   O  13.97  6.47  12.32  #17
| 44>   H  13.72  6.42  11.33  #18
| 45>   H  13.51  7.28  12.66  #19
| 46>   O  10.89  14.54  9.62  #20
| 47>   H  10.09  14.92  9.98  #21
| 48>   H  11.55  14.66  10.29  #22
| 49>   O  13.14  14.55  11.68  #23
| 50>   H  13.64  15.36  11.79  #24
| 51>   H  13.7  13.98  11.14  #25
| 52>   O  8.16  15.03  10.18  #26
| 53>   H  7.65  14.38  10.6  #27
| 54>   H  7.77  15.85  10.54  #28
| 55>   O  13.29  7.19  9.68  #29
| 56>   H  13.56  6.77  8.88  #30
| 57>   H  13.13  8.05  9.3  #31
| 58>   O  15.67  8.96  11.21  #32
| 59>   H  15.97  9.74  10.73  #33
| 60>   H  15.28  8.36  10.62  #34
| 61>   O  14.44  13.2  9.66  #35
| 62>   H  14.92  12.53  10.15  #36
| 63>   H  14.11  12.83  8.83  #37
| 64>   O  13.49  17.28  14.15  #38
| 65>   H  13.13  16.42  14.38  #39
| 66>   H  14.3  17.02  13.63  #40
| 67>   O  16.87  6.01  12.6  #41
| 68>   H  16.09  6.56  12.48  #42
| 69>   H  17.21  6.27  13.46  #43
| 70>   O  5.77  9.22  7.94  #44
| 71>   H  6.51  9.35  7.29  #45
| 72>   H  5.71  10.07  8.41  #46
| 73>   O  9.94  12.86  14.63  #47
| 74>   H  10.71  13.43  14.62  #48
| 75>   H  10.13  11.87  14.58  #49
| 76>   O  11.2  12.88  7.48  #50
| 77>   H  10.43  12.28  7.52  #51
| 78>   H  11.05  13.39  8.34  #52
| 79>   O  5.58  10.77  10.6  #53
| 80>   H  6.03  10.25  11.3  #54
| 81>   H  4.62  10.87  10.73  #55
| 82>   O  6.39  13.37  11.64  #56
| 83>   H  5.62  13.86  11.9  #57
| 84>   H  5.93  12.58  11.27  #58
| 85>   O  7.26  14.93  7.39  #59
| 86>   H  7.94  15.32  6.89  #60
| 87>   H  7.66  14.63  8.22  #61
| 88>   O  16.72  11.59  10.68  #62
| 89>   H  17.01  11.62  11.59  #63
| 90>   H  17.36  12.06  10.1  #64
| 91>   O  15.77  15.59  9  #65
| 92>   H  15.38  14.76  9.18  #66
| 93>   H  15.02  16.13  9.19  #67
| 94>   O  14.05  6.14  6.54  #68
| 95>   H  14.28  7.05  6.25  #69
| 96>   H  14.96  5.88  6.66  #70
| 97>   O  5.74  16.77  10.56  #71
| 98>   H  5.54  16.54  9.64  #72
| 99>   H  5.33  16.03  11  #73
|100>   O  12.66  8.61  13.78  #74
|101>   H  13.12  9.34  13.36  #75
|102>   H  11.69  8.75  13.72  #76
|103>   O  13.28  12.85  13.97  #77
|104>   H  13.58  12.31  13.22  #78
|105>   H  13.09  13.68  13.57  #79
|106>   O  15.39  15.96  12.77  #80
|107>   H  15.66  15.07  12.99  #81
|108>   H  16.02  16.32  12.14  #82
|109>   O  10.83  6.42  10.91  #83
|110>   H  11.56  6.71  10.44  #84
|111>   H  10.82  5.49  10.67  #85
|112>   O  7.94  16.86  12.72  #86
|113>   H  8  15.92  12.79  #87
|114>   H  7.26  17.15  12.04  #88
|115>   O  9.1  11.15  7.21  #89
|116>   H  8.63  11.7  6.55  #90
|117>   H  8.6  11.24  8.04  #91
|118>   O  14.09  4.37  14.59  #92
|119>   H  13.98  4.97  13.81  #93
|120>   H  13.27  3.94  14.71  #94
|121>   O  13.4  7.04  15.81  #95
|122>   H  12.95  7.43  15.06  #96
|123>   H  13.23  7.68  16.55  #97
|124>   O  13.23  9.37  7.72  #98
|125>   H  13.78  10.1  7.53  #99
|126>   H  12.45  9.56  7.19  #100
|127>   O  13.89  11.88  7.08  #101
|128>   H  13.02  12.35  6.96  #102
|129>   H  14.46  12.08  6.34  #103
|130>   Q  0.6645  16.45$  3.36$  12.44$
|131>   Q  0.6645  16.56$  2.23$  11.34$
|132>   Q  -1.3290  16.32$  2.99$  11.69$
|133>   Q  0.6645  18.09$  11.64$  15.76$
|134>   Q  0.6645  16.92$  10.62$  15.49$
|135>   Q  -1.3290  17.42$  11.3$  15.33$
|136>   Q  0.6645  19.03$  7.62$  8.03$
|137>   Q  0.6645  20.45$  8.22$  7.56$
|138>   Q  -1.3290  19.73$  7.74$  7.49$
|139>   Q  0.6645  1.3$  4.81$  13$
|140>   Q  0.6645  2.33$  3.82$  12.28$
|141>   Q  -1.3290  2.04$  4.53$  12.68$
|142>   Q  0.6645  14.59$  16.57$  17.61$
|143>   Q  0.6645  13.46$  15.62$  17.88$
|144>   Q  -1.3290  14.05$  16.16$  18.11$
|145>   Q  0.6645  9.05$  8.67$  0.45$
|146>   Q  0.6645  8.45$  10.04$  1.1$
|147>   Q  -1.3290  9.06$  9.46$  0.85$
|148>   Q  0.6645  8.97$  4.78$  14.63$
|149>   Q  0.6645  8.73$  4.83$  13.07$
|150>   Q  -1.3290  9.16$  4.69$  13.8$
|151>   Q  0.6645  9.55$  5.81$  16.32$
|152>   Q  0.6645  9.83$  7.13$  16.83$
|153>   Q  -1.3290  9.36$  6.6$  16.4$
|154>   Q  0.6645  7.24$  1.4$  8.36$
|155>   Q  0.6645  7.37$  2.94$  8.29$
|156>   Q  -1.3290  6.98$  2.19$  8.19$
|157>   Q  0.6645  8.36$  15.11$  17.75$
|158>   Q  0.6645  8.85$  15.9$  18.93$
|159>   Q  -1.3290  8.45$  15.81$  18.23$
|160>   Q  0.6645  9.78$  16.8$  12.53$
|161>   Q  0.6645  11.1$  17.19$  11.89$
|162>   Q  -1.3290  10.6$  16.74$  12.39$
|163>   Q  0.6645  21.16$  3.56$  13.02$
|164>   Q  0.6645  20.5$  4.9$  12.8$
|165>   Q  -1.3290  21.04$  4.39$  13.2$
|166>   Q  0.6645  19.28$  17.93$  8.8$
|167>   Q  0.6645  17.92$  17.96$  8.13$
|168>   Q  -1.3290  18.5$  18.19$  8.69$
|169>   Q  0.6645  16.85$  12.96$  18.19$
|170>   Q  0.6645  18.24$  13.48$  18.71$
|171>   Q  -1.3290  17.67$  13.17$  18.13$
|172>   Q  0.6645  11.37$  16.98$  4.55$
|173>   Q  0.6645  9.81$  17.35$  4.35$
|174>   Q  -1.3290  10.61$  17.35$  4.74$
|175>   Q  0.6645  11.52$  19.48$  10.56$
|176>   Q  0.6645  10.18$  18.99$  9.83$
|177>   Q  -1.3290  10.87$  18.94$  10.37$
|178>   Q  0.6645  7.67$  7.65$  15.43$
|179>   Q  0.6645  7.02$  8.13$  14.18$
|180>   Q  -1.3290  7.19$  8.16$  15$
|181>   Q  0.6645  7.85$  17.25$  3.77$
|182>   Q  0.6645  7.93$  15.92$  2.91$
|183>   Q  -1.3290  8.18$  16.69$  3.2$
|184>   Q  0.6645  10.94$  9.08$  5.07$
|185>   Q  0.6645  12.27$  9.86$  5.21$
|186>   Q  -1.3290  11.48$  9.65$  5.35$
|187>   Q  0.6645  18.8$  15.26$  13.65$
|188>   Q  0.6645  18.81$  15.56$  12.02$
|189>   Q  -1.3290  19.1$  15.31$  12.82$
|190>   Q  0.6645  6.87$  5.3$  4.8$
|191>   Q  0.6645  6.37$  6.16$  5.99$
|192>   Q  -1.3290  6.72$  6.01$  5.22$
|193>   Q  0.6645  18.04$  6.27$  15.8$
|194>   Q  0.6645  19.16$  6.72$  14.82$
|195>   Q  -1.3290  18.37$  6.7$  15.1$
|196>   Q  0.6645  7.61$  13.92$  15.8$
|197>   Q  0.6645  8.93$  13.19$  16.12$
|198>   Q  -1.3290  8.26$  13.63$  16.31$
|199>   Q  0.6645  6.43$  16.07$  18.62$
|200>   Q  0.6645  5.1$  16.38$  17.98$
|201>   Q  -1.3290  5.61$  16.06$  18.54$
|202>   Q  0.6645  3.01$  6.19$  13.49$
|203>   Q  0.6645  4.43$  5.8$  13.92$
|204>   Q  -1.3290  3.81$  6.33$  13.72$
|205>   Q  0.6645  3.17$  9.23$  6.02$
|206>   Q  0.6645  2.66$  9.37$  4.63$
|207>   Q  -1.3290  2.97$  9.63$  5.32$
|208>   Q  0.6645  14.09$  2.89$  8.65$
|209>   Q  0.6645  14.55$  2.99$  7.16$
|210>   Q  -1.3290  14.52$  3.19$  7.99$
|211>   Q  0.6645  6.83$  13.49$  6.28$
|212>   Q  0.6645  6.3$  12.08$  5.76$
|213>   Q  -1.3290  6.85$  12.73$  5.92$
|214>   Q  0.6645  17.42$  6.49$  9.49$
|215>   Q  0.6645  18$  7.91$  9.87$
|216>   Q  -1.3290  17.74$  7.27$  9.36$
|217>   Q  0.6645  12.39$  5.31$  16.12$
|218>   Q  0.6645  11.9$  4.64$  17.35$
|219>   Q  -1.3290  11.85$  4.83$  16.53$
|220>   Q  0.6645  19.48$  3.49$  16.49$
|221>   Q  0.6645  19.89$  3.82$  15.07$
|222>   Q  -1.3290  19.38$  3.8$  15.7$
|223>   Q  0.6645  8.56$  7.15$  8.88$
|224>   Q  0.6645  9.32$  7.04$  10.19$
|225>   Q  -1.3290  8.65$  7.15$  9.72$
|226>   Q  0.6645  15.78$  4.41$  17.28$
|227>   Q  0.6645  14.62$  4.26$  16.42$
|228>   Q  -1.3290  15.02$  4.17$  17.13$
|229>   Q  0.6645  5.39$  17.9$  14.61$
|230>   Q  0.6645  4.18$  17.1$  14.05$
|231>   Q  -1.3290  4.6$  17.8$  14.33$
|232>   Q  0.6645  4.09$  12.52$  1.81$
|233>   Q  0.6645  4.36$  11.22$  2.5$
|234>   Q  -1.3290  4.41$  12.03$  2.41$
|235>   Q  0.6645  12.05$  12.62$  19.49$
|236>   Q  0.6645  12.4$  11.08$  19.07$
|237>   Q  -1.3290  12.07$  11.91$  18.99$
|238>   Q  0.6645  3.61$  15.04$  12.6$
|239>   Q  0.6645  3.45$  14.43$  11.14$
|240>   Q  -1.3290  3.82$  14.87$  11.78$
|241>   Q  0.6645  17.88$  4.58$  17.79$
|242>   Q  0.6645  17.19$  5.95$  18.2$
|243>   Q  -1.3290  17.39$  5.3$  17.69$
|244>   Q  0.6645  5.5$  16.64$  4.36$
|245>   Q  0.6645  4.82$  17.58$  3.2$
|246>   Q  -1.3290  5.23$  17.35$  3.96$
|247>   Q  0.6645  4.64$  12.7$  15.49$
|248>   Q  0.6645  4.16$  12.43$  14.02$
|249>   Q  -1.3290  4.58$  12.87$  14.65$
|250>   Q  0.6645  12.12$  20.07$  6.38$
|251>   Q  0.6645  11.31$  18.82$  5.91$
|252>   Q  -1.3290  11.48$  19.5$  6.37$
|253>   Q  0.6645  8.81$  2.8$  16.04$
|254>   Q  0.6645  10.13$  3.74$  16.32$
|255>   Q  -1.3290  9.28$  3.49$  16.36$
|256>   Q  0.6645  1.04$  8.96$  7.82$
|257>   Q  0.6645  -0.07$  10.09$  8.15$
|258>   Q  -1.3290  0.25$  9.3$  8.01$
|259>   Q  0.6645  10.24$  11.42$  19.5$
|260>   Q  0.6645  9.02$  10.96$  18.76$
|261>   Q  -1.3290  9.48$  11.15$  19.45$
|262>   Q  0.6645  18.83$  11.18$  7.31$
|263>   Q  0.6645  19.38$  11.64$  5.99$
|264>   Q  -1.3290  18.76$  11.49$  6.52$
|265>   Q  0.6645  4.07$  14.55$  8.95$
|266>   Q  0.6645  2.6$  14.29$  9.18$
|267>   Q  -1.3290  3.41$  14.09$  9.21$
|268>   Q  0.6645  15.69$  15.58$  4.59$
|269>   Q  0.6645  15.19$  14.99$  3.17$
|270>   Q  -1.3290  15.4$  14.97$  4.02$
|271>   Q  0.6645  2.42$  5.07$  6.64$
|272>   Q  0.6645  3.07$  6.25$  5.84$
|273>   Q  -1.3290  2.47$  5.87$  6.34$
|274>   Q  0.6645  12.51$  13.74$  16.19$
|275>   Q  0.6645  12.64$  13.16$  17.58$
|276>   Q  -1.3290  12.74$  13.74$  17$
|277>   Q  0.6645  13.89$  3.35$  11.58$
|278>   Q  0.6645  13.47$  2.17$  10.82$
|279>   Q  -1.3290  13.32$  2.87$  11.2$
|280>   Q  0.6645  13.19$  15.3$  4.82$
|281>   Q  0.6645  12$  14.99$  3.95$
|282>   Q  -1.3290  12.56$  15.5$  4.3$
|283>   Q  0.6645  13.3$  2.05$  5.65$
|284>   Q  0.6645  14.04$  3.11$  4.66$
|285>   Q  -1.3290  13.93$  2.39$  5.13$
|286>   Q  0.6645  6.91$  13.85$  13.48$
|287>   Q  0.6645  8.35$  13.61$  14.01$
|288>   Q  -1.3290  7.65$  14.03$  13.9$
|289>   Q  0.6645  6.64$  21.07$  9.42$
|290>   Q  0.6645  7.78$  20.87$  8.47$
|291>   Q  -1.3290  7.32$  21.33$  8.99$
|292>   Q  0.6645  4.95$  6.69$  4.45$
|293>   Q  0.6645  4.07$  6.63$  3.24$
|294>   Q  -1.3290  4.25$  6.81$  4.02$
|295>   Q  0.6645  14.09$  1.21$  16.25$
|296>   Q  0.6645  15.13$  1.93$  15.35$
|297>   Q  -1.3290  14.75$  1.28$  15.73$
|298>   Q  0.6645  3.91$  18.62$  17.2$
|299>   Q  0.6645  3.98$  17.5$  16.16$
|300>   Q  -1.3290  4.06$  17.84$  16.94$
|301>   Q  0.6645  12.07$  21.44$  12.1$
|302>   Q  0.6645  13.02$  21.56$  11.05$
|303>   Q  -1.3290  12.33$  21.27$  11.34$
|304>   Q  0.6645  18.03$  6.5$  5$
|305>   Q  0.6645  19.28$  7.17$  5.5$
|306>   Q  -1.3290  18.8$  6.83$  4.93$
|307>   Q  0.6645  7.83$  5.06$  8.1$
|308>   Q  0.6645  7.7$  4.87$  9.72$
|309>   Q  -1.3290  7.54$  4.71$  8.87$
|310>   Q  0.6645  4.63$  10.97$  16.97$
|311>   Q  0.6645  3.32$  11.9$  17.03$
|312>   Q  -1.3290  4.18$  11.71$  17.06$
|313>   Q  0.6645  15.59$  7.41$  4.27$
|314>   Q  0.6645  15.65$  8.55$  5.42$
|315>   Q  -1.3290  15.29$  8.02$  4.81$
|316>   Q  0.6645  15.46$  7.02$  19$
|317>   Q  0.6645  14.64$  6.47$  17.87$
|318>   Q  -1.3290  14.91$  7.06$  18.39$
|319>   Q  0.6645  15.07$  0.65$  10.28$
|320>   Q  0.6645  14.51$  0.69$  8.96$
|321>   Q  -1.3290  14.44$  0.72$  9.78$
|322>   Q  0.6645  10.23$  15.87$  5.72$
|323>   Q  0.6645  9.94$  14.52$  6.55$
|324>   Q  -1.3290  9.76$  15.22$  6.04$
|325>   Q  0.6645  5.98$  8.05$  11.89$
|326>   Q  0.6645  7.33$  7.91$  11.19$
|327>   Q  -1.3290  6.81$  8.11$  11.82$
|328>   Q  0.6645  5.16$  6.37$  17.86$
|329>   Q  0.6645  3.98$  6.68$  18.59$
|330>   Q  -1.3290  4.51$  6.84$  18.01$
|331>   Q  0.6645  7.61$  18.06$  16.66$
|332>   Q  0.6645  6.07$  18.18$  16.93$
|333>   Q  -1.3290  6.84$  18.36$  16.59$
|334>   Q  0.6645  1.79$  18.17$  11.27$
|335>   Q  0.6645  0.7$  17.2$  11.73$
|336>   Q  -1.3290  1.08$  17.7$  11.16$
|337>   Q  0.6645  9.91$  9.38$  19.96$
|338>   Q  0.6645  10.99$  8.42$  20.58$
|339>   Q  -1.3290  10.46$  8.69$  19.98$
|340>   Q  0.6645  10.71$  1.83$  9.16$
|341>   Q  0.6645  11.52$  0.51$  9.58$
|342>   Q  -1.3290  11.23$  1.16$  9.06$
|343>   Q  0.6645  8.29$  6.39$  6.33$
|344>   Q  0.6645  9.62$  6.17$  6.97$
|345>   Q  -1.3290  8.8$  6.31$  6.98$
|346>   Q  0.6645  17.19$  4.74$  5.69$
|347>   Q  0.6645  17.36$  5.09$  7.23$
|348>   Q  -1.3290  17.09$  5.2$  6.43$
|349>   Q  0.6645  21.3$  13.55$  15.47$
|350>   Q  0.6645  20.71$  12.62$  14.4$
|351>   Q  -1.3290  21.32$  12.98$  14.81$
|352>   Q  0.6645  4.72$  13.19$  4.41$
|353>   Q  0.6645  4.05$  13.41$  5.76$
|354>   Q  -1.3290  4.34$  13.65$  5.01$
|355>   Q  0.6645  15.78$  8.41$  15.96$
|356>   Q  0.6645  17.2$  8.32$  15.54$
|357>   Q  -1.3290  16.57$  8.64$  15.95$
|358>   Q  0.6645  10.67$  19.65$  13.44$
|359>   Q  0.6645  10.08$  19.51$  12.04$
|360>   Q  -1.3290  10.04$  19.64$  12.86$
|361>   Q  0.6645  9.77$  2.89$  10.5$
|362>   Q  0.6645  11.28$  3.27$  10.29$
|363>   Q  -1.3290  10.43$  3.36$  10.24$
|364>   Q  0.6645  3.21$  2.7$  10.37$
|365>   Q  0.6645  4.01$  3.68$  11.28$
|366>   Q  -1.3290  3.5$  3$  11.08$
|367>   Q  0.6645  19.54$  6.93$  18.57$
|368>   Q  0.6645  21.13$  7.06$  18.64$
|369>   Q  -1.3290  20.37$  6.74$  18.46$
|370>   Q  0.6645  21.81$  15.52$  16.6$
|371>   Q  0.6645  20.37$  15.11$  16.3$
|372>   Q  -1.3290  21.15$  15$  16.59$
|373>   Q  0.6645  14.84$  5.22$  3.55$
|374>   Q  0.6645  14.55$  4.08$  2.63$
|375>   Q  -1.3290  14.44$  4.53$  3.32$
|376>   Q  0.6645  6.55$  18.42$  4.88$
|377>   Q  0.6645  7.4$  19.58$  5.24$
|378>   Q  -1.3290  7.27$  18.79$  5.15$
|379>   Q  0.6645  5.79$  4.99$  9.5$
|380>   Q  0.6645  4.89$  5.82$  10.49$
|381>   Q  -1.3290  5.06$  5.19$  9.91$
|382>   Q  0.6645  7.49$  5.13$  16.58$
|383>   Q  0.6645  6.35$  4.13$  16.08$
|384>   Q  -1.3290  6.69$  4.88$  16.32$
|385>   Q  0.6645  11.37$  4.9$  2.71$
|386>   Q  0.6645  12.64$  5.09$  3.49$
|387>   Q  -1.3290  11.83$  5.24$  3.31$
|388>   Q  0.6645  12.24$  18$  17.55$
|389>   Q  0.6645  12.59$  19.26$  18.32$
|390>   Q  -1.3290  12.21$  18.81$  17.69$
|391>   Q  0.6645  20.43$  3.44$  9.47$
|392>   Q  0.6645  19.98$  3.17$  10.89$
|393>   Q  -1.3290  20.26$  2.94$  10.14$
|394>   Q  0.6645  2.57$  15.49$  14.89$
|395>   Q  0.6645  3.92$  14.58$  14.65$
|396>   Q  -1.3290  3.31$  15.2$  14.48$
|397>   Q  0.6645  19.54$  5.31$  10.85$
|398>   Q  0.6645  18.32$  5.07$  11.88$
|399>   Q  -1.3290  19.1$  4.94$  11.5$
|400>   Q  0.6645  2.23$  4.91$  9.47$
|401>   Q  0.6645  1.8$  5.15$  10.97$
|402>   Q  -1.3290  1.77$  5.21$  10.12$
|403>   Q  0.6645  12.5$  8.76$  3.18$
|404>   Q  0.6645  13.91$  8.95$  3.75$
|405>   Q  -1.3290  13.26$  9.13$  3.25$
|406>   Q  0.6645  3.54$  16.77$  5.2$
|407>   Q  0.6645  3.58$  15.3$  5.49$
|408>   Q  -1.3290  3.46$  16.1$  5.68$
|409>   Q  0.6645  10.92$  7.05$  3.51$
|410>   Q  0.6645  10.1$  8.17$  2.79$
|411>   Q  -1.3290  10.79$  7.82$  3.14$
|412>   Q  0.6645  11.23$  15.36$  13.81$
|413>   Q  0.6645  11.29$  15.56$  15.39$
|414>   Q  -1.3290  11.56$  15.31$  14.62$
|415>   Q  0.6645  19.61$  12.2$  12.06$
|416>   Q  0.6645  19.82$  13.72$  12.18$
|417>   Q  -1.3290  20.04$  12.93$  11.97$
|418>   Q  0.6645  21.59$  10.36$  14.94$
|419>   Q  0.6645  21.64$  9.19$  14.13$
|420>   Q  -1.3290  21.26$  9.84$  14.37$
|421>   Q  0.6645  5.37$  21.34$  10.98$
|422>   Q  0.6645  4.92$  19.92$  10.86$
|423>   Q  -1.3290  5.22$  20.61$  10.57$
|424>   Q  0.6645  18.57$  9.64$  17.82$
|425>   Q  0.6645  18.47$  11.15$  17.82$
|426>   Q  -1.3290  18.86$  10.41$  17.81$
|427>   Q  0.6645  8$  19.89$  13.6$
|428>   Q  0.6645  7.1$  19.57$  14.8$
|429>   Q  -1.3290  7.35$  20$  14.1$
|430>   Q  0.6645  17.17$  8.62$  19.31$
|431>   Q  0.6645  16.78$  8.18$  17.82$
|432>   Q  -1.3290  17.23$  8.21$  18.56$
|433>   Q  0.6645  5.02$  5.86$  8.07$
|434>   Q  0.6645  5.47$  7.39$  7.74$
|435>   Q  -1.3290  5.25$  6.55$  7.58$
|436>   Q  0.6645  2.36$  12.02$  12.45$
|437>   Q  0.6645  2.67$  10.7$  13.16$
|438>   Q  -1.3290  2.83$  11.4$  12.7$
|439>   Q  0.6645  17.72$  17.75$  10.81$
|440>   Q  0.6645  17.02$  18.5$  11.97$
|441>   Q  -1.3290  17.43$  17.88$  11.59$
|442>   Q  0.6645  6.6$  4.69$  12.27$
|443>   Q  0.6645  7.26$  5.94$  11.77$
|444>   Q  -1.3290  7.21$  5.14$  11.97$
|445>   Q  0.6645  4.75$  12.48$  18.91$
|446>   Q  0.6645  5.41$  13.88$  19.12$
|447>   Q  -1.3290  5.18$  13.1$  19.34$
|448>   Q  0.6645  14.02$  13.78$  1.49$
|449>   Q  0.6645  15.21$  13.89$  0.57$
|450>   Q  -1.3290  14.59$  14.23$  1.02$
|451>   Q  0.6645  5.1$  8.53$  17.21$
|452>   Q  0.6645  5.95$  9.28$  16.06$
|453>   Q  -1.3290  5.33$  9.18$  16.66$
|454>   Q  0.6645  0.53$  13.39$  13.14$
|455>   Q  0.6645  0.11$  13.17$  11.83$
|456>   Q  -1.3290  0.68$  13.35$  12.37$
|457>   Q  0.6645  12.9$  10$  15.37$
|458>   Q  0.6645  13.41$  11.39$  15.44$
|459>   Q  -1.3290  13.25$  10.61$  15.77$
|460>   Q  0.6645  4.38$  16.36$  7.3$
|461>   Q  0.6645  5.73$  15.77$  7.84$
|462>   Q  -1.3290  5.03$  16.25$  7.89$
|463>   Q  0.6645  14.23$  16.35$  1.54$
|464>   Q  0.6645  13.64$  16.75$  2.87$
|465>   Q  -1.3290  14.18$  16.84$  2.25$
|466>   Q  0.6645  0.95$  14.47$  10.76$
|467>   Q  0.6645  0.19$  15.41$  9.74$
|468>   Q  -1.3290  0.72$  14.76$  9.98$
|469>   Q  0.6645  6.29$  10.6$  2.58$
|470>   Q  0.6645  7.83$  11.01$  3.01$
|471>   Q  -1.3290  7.19$  10.59$  2.62$
|472>   Q  0.6645  20.42$  16.06$  6.99$
|473>   Q  0.6645  19.85$  15.26$  5.85$
|474>   Q  -1.3290  19.8$  15.66$  6.56$
|475>   Q  0.6645  21.04$  15.83$  13.29$
|476>   Q  0.6645  21$  17.31$  13.28$
|477>   Q  -1.3290  21.37$  16.58$  13.28$
|478>   Q  0.6645  4.09$  7.53$  12.39$
|479>   Q  0.6645  3.69$  8.53$  11.18$
|480>   Q  -1.3290  4.04$  7.86$  11.59$
|481>   Q  0.6645  8.9$  1.07$  11.57$
|482>   Q  0.6645  8.21$  0.66$  10.23$
|483>   Q  -1.3290  8.61$  1.17$  10.78$
|484>   Q  0.6645  4.64$  10.38$  5.24$
|485>   Q  0.6645  6.16$  10.08$  5.04$
|486>   Q  -1.3290  5.45$  10.55$  5.14$
|487>   Q  0.6645  6.83$  10.44$  17.76$
|488>   Q  0.6645  7.36$  11.81$  17.55$
|489>   Q  -1.3290  7.43$  10.99$  17.58$
|490>   Q  0.6645  3.63$  9.2$  15.45$
|491>   Q  0.6645  2.22$  9.62$  15.89$
|492>   Q  -1.3290  2.82$  9.4$  15.34$
|493>   Q  0.6645  4.66$  3.36$  13.58$
|494>   Q  0.6645  6.21$  3.51$  13.85$
|495>   Q  -1.3290  5.41$  3.73$  13.66$
|496>   Q  0.6645  20.89$  5.89$  8.24$
|497>   Q  0.6645  21.93$  5.34$  9.24$
|498>   Q  -1.3290  21.16$  5.37$  8.84$
|499>   Q  0.6645  17.02$  9.82$  2.87$
|500>   Q  0.6645  16.14$  10.88$  3.5$
|501>   Q  -1.3290  16.47$  10.47$  2.87$
|502>   Q  0.6645  14.39$  8.36$  0.99$
|503>   Q  0.6645  15.26$  9.39$  1.7$
|504>   Q  -1.3290  15.07$  8.8$  1.14$
|505>   Q  0.6645  1.81$  7.85$  13.97$
|506>   Q  0.6645  0.67$  6.91$  14.19$
|507>   Q  -1.3290  1.12$  7.44$  13.74$
|508>   Q  0.6645  17.84$  16.19$  6.2$
|509>   Q  0.6645  16.36$  16.23$  6.99$
|510>   Q  -1.3290  16.92$  16.26$  6.32$
|511>   Q  0.6645  4.15$  17.93$  11$
|512>   Q  0.6645  3.89$  18.54$  12.46$
|513>   Q  -1.3290  3.79$  18.45$  11.59$
|514>   Q  0.6645  8.85$  16.69$  14.91$
|515>   Q  0.6645  9.77$  17.78$  14.98$
|516>   Q  -1.3290  9.4$  17.13$  15.31$
|517>   Q  0.6645  1.8$  9.36$  10.17$
|518>   Q  0.6645  2.17$  10.62$  11$
|519>   Q  -1.3290  2.24$  10.07$  10.38$
|520>   Q  0.6645  10.51$  11.26$  2.92$
|521>   Q  0.6645  10.69$  11.05$  4.44$
|522>   Q  -1.3290  10.33$  11.36$  3.74$
|523>   Q  0.6645  3.88$  8.73$  8.18$
|524>   Q  0.6645  2.87$  7.63$  7.65$
|525>   Q  -1.3290  3.18$  8.42$  7.77$
|526>   Q  0.6645  11.63$  1.73$  15.36$
|527>   Q  0.6645  10.97$  0.75$  16.27$
|528>   Q  -1.3290  11.56$  1.32$  16.08$
|529>   Q  0.6645  21.88$  12.5$  5.52$
|530>   Q  0.6645  21.68$  11.98$  6.87$
|531>   Q  -1.3290  21.58$  11.96$  6.05$
|532>   Q  0.6645  13.95$  18.11$  7.72$
|533>   Q  0.6645  12.9$  17.65$  8.69$
|534>   Q  -1.3290  13.6$  17.6$  8.29$
|535>   Q  0.6645  6.67$  13.34$  2.5$
|536>   Q  0.6645  7.09$  13.64$  3.93$
|537>   Q  -1.3290  7.13$  13.67$  3.09$
|538>   Q  0.6645  16.87$  12.39$  5.65$
|539>   Q  0.6645  15.92$  13.08$  4.61$
|540>   Q  -1.3290  16.21$  12.47$  5.12$
|541>   Q  0.6645  15.21$  19.14$  16.35$
|542>   Q  0.6645  14.5$  17.95$  15.58$
|543>   Q  -1.3290  15.03$  18.31$  16.18$
|544>   Q  0.6645  16.76$  6.48$  2.27$
|545>   Q  0.6645  15.94$  7.71$  2.12$
|546>   Q  -1.3290  16.16$  6.99$  2.51$
|547>   Q  0.6645  10.46$  1.16$  13.66$
|548>   Q  0.6645  10.04$  -0.24$  13.27$
|549>   Q  -1.3290  9.92$  0.57$  13.45$
|550>   Q  0.6645  8.62$  14.08$  1.39$
|551>   Q  0.6645  8.21$  13.1$  0.29$
|552>   Q  -1.3290  8.57$  13.78$  0.62$
|553>   Q  0.6645  10.44$  16.73$  17.17$
|554>   Q  0.6645  10.95$  15.56$  18.1$
|555>   Q  -1.3290  11$  16.24$  17.59$
|556>   Q  0.6645  10.2$  13.16$  3.53$
|557>   Q  0.6645  9.9$  14.5$  3.85$
|558>   Q  -1.3290  10.25$  13.99$  3.39$
|559>   Q  0.6645  7.11$  2.67$  4.02$
|560>   Q  0.6645  8.19$  3.4$  4.81$
|561>   Q  -1.3290  7.66$  3.29$  4.14$
|562>   Q  0.6645  14.84$  13.39$  14.11$
|563>   Q  0.6645  16.25$  12.83$  14.39$
|564>   Q  -1.3290  15.66$  13.3$  13.97$
|565>   Q  0.6645  13.29$  14.41$  21.34$
|566>   Q  0.6645  13.25$  14.61$  19.89$
|567>   Q  -1.3290  12.93$  14.4$  20.61$
|568>   Q  0.6645  16.88$  4.4$  10.1$
|569>   Q  0.6645  16.37$  4.07$  8.71$
|570>   Q  -1.3290  16.88$  4.45$  9.25$
|571>   Q  0.6645  9.2$  9.49$  15.33$
|572>   Q  0.6645  9.02$  10.59$  16.35$
|573>   Q  -1.3290  9.46$  10.15$  15.78$
|574>   Q  0.6645  10.98$  9.36$  17.26$
|575>   Q  0.6645  11.18$  8.25$  18.32$
|576>   Q  -1.3290  11.26$  8.63$  17.54$
|577>   Q  0.6645  10.95$  15.15$  20.55$
|578>   Q  0.6645  9.49$  14.7$  20.66$
|579>   Q  -1.3290  10.15$  15.03$  20.28$
|580>   Q  0.6645  11.81$  2.88$  12.92$
|581>   Q  0.6645  10.82$  3.71$  13.78$
|582>   Q  -1.3290  11.4$  3.08$  13.61$
|583>   Q  0.6645  20.03$  11.82$  9.93$
|584>   Q  0.6645  19.28$  10.47$  9.92$
|585>   Q  -1.3290  19.38$  11.3$  9.72$
|586>   Q  0.6645  17.33$  3.79$  14.92$
|587>   Q  0.6645  15.9$  3.99$  14.22$
|588>   Q  -1.3290  16.64$  3.58$  14.42$
|589>   Q  0.6645  18.16$  10.99$  13.53$
|590>   Q  0.6645  19.58$  10.54$  13.21$
|591>   Q  -1.3290  18.82$  10.91$  13.04$
|592>   Q  0.6645  9.84$  6.93$  13.89$
|593>   Q  0.6645  10.75$  7.21$  12.56$
|594>   Q  -1.3290  10.23$  7.4$  13.25$
|595>   Q  0.6645  11.46$  5.47$  5.22$
|596>   Q  0.6645  11.98$  5.56$  6.59$
|597>   Q  -1.3290  11.39$  5.58$  6.03$
|598>   Q  0.6645  18.7$  8.6$  3.84$
|599>   Q  0.6645  19.69$  9.72$  3.5$
|600>   Q  -1.3290  19.02$  9.2$  3.36$
|601>   Q  0.6645  0.17$  12.74$  9.1$
|602>   Q  0.6645  0.95$  11.45$  8.94$
|603>   Q  -1.3290  0.28$  11.91$  8.93$
|604>   Q  0.6645  17.63$  15.5$  9.82$
|605>   Q  0.6645  18.84$  14.6$  9.74$
|606>   Q  -1.3290  18.41$  15.28$  9.99$
|607>   Q  0.6645  7.26$  7.35$  3.53$
|608>   Q  0.6645  7.53$  8.64$  2.87$
|609>   Q  -1.3290  7.72$  7.87$  3.11$
|610>   Q  0.6645  10.37$  10.93$  0.73$
|611>   Q  0.6645  10.39$  12.45$  0.85$
|612>   Q  -1.3290  10.73$  11.67$  0.92$
|613>   Q  0.6645  17.13$  9.65$  6.44$
|614>   Q  0.6645  16.74$  8.53$  7.34$
|615>   Q  -1.3290  16.58$  9.15$  6.82$
|616>   Q  0.6645  14.82$  11.53$  17.75$
|617>   Q  0.6645  14.49$  12.99$  17.6$
|618>   Q  -1.3290  14.97$  12.35$  17.79$
|619>   Q  0.6645  8.38$  18.7$  7.65$
|620>   Q  0.6645  9.71$  19.51$  7.54$
|621>   Q  -1.3290  8.87$  19.38$  7.77$
|622>   Q  0.6645  13.34$  11.43$  2.85$
|623>   Q  0.6645  12.45$  12.56$  2.56$
|624>   Q  -1.3290  13.17$  12.23$  2.69$
|625>   Q  0.6645  2.98$  12.81$  7.73$
|626>   Q  0.6645  2.59$  11.66$  6.79$
|627>   Q  -1.3290  2.8$  12.44$  6.97$
|628>   Q  0.6645  13.53$  9.78$  17.5$
|629>   Q  0.6645  14$  8.94$  18.68$
|630>   Q  -1.3290  13.83$  9.67$  18.28$
|631>   Q  0.6645  19.12$  8.65$  11.88$
|632>   Q  0.6645  20.35$  8.91$  10.97$
|633>   Q  -1.3290  19.53$  8.81$  11.16$
|634>   Q  0.6645  0.82$  7.13$  10.41$
|635>   Q  0.6645  1$  7.8$  11.72$
|636>   Q  -1.3290  0.77$  7.77$  10.94$
|637>   Q  0.6645  11.78$  19.12$  15.64$
|638>   Q  0.6645  12.36$  18.47$  14.44$
|639>   Q  -1.3290  11.91$  19.05$  14.83$
|640>   Q  0.6645  0.93$  11.5$  17.48$
|641>   Q  0.6645  1.14$  12$  16.11$
|642>   Q  -1.3290  1.36$  11.57$  16.77$
|643>   Q  0.6645  6.42$  8.5$  19.88$
|644>   Q  0.6645  6.03$  9.71$  20.85$
|645>   Q  -1.3290  5.97$  9.2$  20.14$
|646>   Q  0.6645  20.61$  6.55$  16.19$
|647>   Q  0.6645  21.87$  5.78$  15.9$
|648>   Q  -1.3290  21.36$  6.43$  15.85$
|649>   Q  0.6645  9.93$  3.8$  6.37$
|650>   Q  0.6645  10.26$  2.43$  6.01$
|651>   Q  -1.3290  9.75$  3.05$  6.1$
|652>   Q  0.6645  18.07$  14.5$  16.05$
|653>   Q  0.6645  18.35$  15.94$  16.03$
|654>   Q  -1.3290  18.49$  15.17$  15.81$
|655>   Q  0.6645  8.55$  9.78$  6.12$
|656>   Q  0.6645  8.18$  8.66$  5.12$
|657>   Q  -1.3290  8.04$  9.26$  5.69$
|658>   Q  0.6645  15.73$  19.92$  13.45$
|659>   Q  0.6645  16.86$  20.94$  13.57$
|660>   Q  -1.3290  16.4$  20.34$  13.18$
|661>   Q  0.6645  1.89$  13.48$  5.14$
|662>   Q  0.6645  1.31$  14.3$  4.04$
|663>   Q  -1.3290  1.28$  13.79$  4.71$
|664> *
|665> 
|666>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.770000   10.380000   11.090000
  H     13.340000   10.680000   10.210000
  H     12.350000    9.350000   10.860000
  C     11.550000   11.350000   11.410000
  H     11.130000   11.010000   12.320000
  H     11.750000   12.360000   11.630000
  C     10.560000   11.090000   10.320000
  H     10.610000   10.020000   10.030000
  H     10.850000   11.660000    9.510000
  C      9.150000   11.410000   10.760000
  H      9.060000   12.490000   10.950000
  H      8.870000   10.890000   11.630000
  O      8.210000   11.240000    9.690000
  H      7.350000   11.310000   10.120000
  O     13.680000   10.460000   12.210000
  H     14.490000   10.120000   11.860000
  O     13.970000    6.470000   12.320000
  H     13.720000    6.420000   11.330000
  H     13.510000    7.280000   12.660000
  O     10.890000   14.540000    9.620000
  H     10.090000   14.920000    9.980000
  H     11.550000   14.660000   10.290000
  O     13.140000   14.550000   11.680000
  H     13.640000   15.360000   11.790000
  H     13.700000   13.980000   11.140000
  O      8.160000   15.030000   10.180000
  H      7.650000   14.380000   10.600000
  H      7.770000   15.850000   10.540000
  O     13.290000    7.190000    9.680000
  H     13.560000    6.770000    8.880000
  H     13.130000    8.050000    9.300000
  O     15.670000    8.960000   11.210000
  H     15.970000    9.740000   10.730000
  H     15.280000    8.360000   10.620000
  O     14.440000   13.200000    9.660000
  H     14.920000   12.530000   10.150000
  H     14.110000   12.830000    8.830000
  O     13.490000   17.280000   14.150000
  H     13.130000   16.420000   14.380000
  H     14.300000   17.020000   13.630000
  O     16.870000    6.010000   12.600000
  H     16.090000    6.560000   12.480000
  H     17.210000    6.270000   13.460000
  O      5.770000    9.220000    7.940000
  H      6.510000    9.350000    7.290000
  H      5.710000   10.070000    8.410000
  O      9.940000   12.860000   14.630000
  H     10.710000   13.430000   14.620000
  H     10.130000   11.870000   14.580000
  O     11.200000   12.880000    7.480000
  H     10.430000   12.280000    7.520000
  H     11.050000   13.390000    8.340000
  O      5.580000   10.770000   10.600000
  H      6.030000   10.250000   11.300000
  H      4.620000   10.870000   10.730000
  O      6.390000   13.370000   11.640000
  H      5.620000   13.860000   11.900000
  H      5.930000   12.580000   11.270000
  O      7.260000   14.930000    7.390000
  H      7.940000   15.320000    6.890000
  H      7.660000   14.630000    8.220000
  O     16.720000   11.590000   10.680000
  H     17.010000   11.620000   11.590000
  H     17.360000   12.060000   10.100000
  O     15.770000   15.590000    9.000000
  H     15.380000   14.760000    9.180000
  H     15.020000   16.130000    9.190000
  O     14.050000    6.140000    6.540000
  H     14.280000    7.050000    6.250000
  H     14.960000    5.880000    6.660000
  O      5.740000   16.770000   10.560000
  H      5.540000   16.540000    9.640000
  H      5.330000   16.030000   11.000000
  O     12.660000    8.610000   13.780000
  H     13.120000    9.340000   13.360000
  H     11.690000    8.750000   13.720000
  O     13.280000   12.850000   13.970000
  H     13.580000   12.310000   13.220000
  H     13.090000   13.680000   13.570000
  O     15.390000   15.960000   12.770000
  H     15.660000   15.070000   12.990000
  H     16.020000   16.320000   12.140000
  O     10.830000    6.420000   10.910000
  H     11.560000    6.710000   10.440000
  H     10.820000    5.490000   10.670000
  O      7.940000   16.860000   12.720000
  H      8.000000   15.920000   12.790000
  H      7.260000   17.150000   12.040000
  O      9.100000   11.150000    7.210000
  H      8.630000   11.700000    6.550000
  H      8.600000   11.240000    8.040000
  O     14.090000    4.370000   14.590000
  H     13.980000    4.970000   13.810000
  H     13.270000    3.940000   14.710000
  O     13.400000    7.040000   15.810000
  H     12.950000    7.430000   15.060000
  H     13.230000    7.680000   16.550000
  O     13.230000    9.370000    7.720000
  H     13.780000   10.100000    7.530000
  H     12.450000    9.560000    7.190000
  O     13.890000   11.880000    7.080000
  H     13.020000   12.350000    6.960000
  H     14.460000   12.080000    6.340000
  Q     16.450000    3.360000   12.440000
  Q     16.560000    2.230000   11.340000
  Q     16.320000    2.990000   11.690000
  Q     18.090000   11.640000   15.760000
  Q     16.920000   10.620000   15.490000
  Q     17.420000   11.300000   15.330000
  Q     19.030000    7.620000    8.030000
  Q     20.450000    8.220000    7.560000
  Q     19.730000    7.740000    7.490000
  Q      1.300000    4.810000   13.000000
  Q      2.330000    3.820000   12.280000
  Q      2.040000    4.530000   12.680000
  Q     14.590000   16.570000   17.610000
  Q     13.460000   15.620000   17.880000
  Q     14.050000   16.160000   18.110000
  Q      9.050000    8.670000    0.450000
  Q      8.450000   10.040000    1.100000
  Q      9.060000    9.460000    0.850000
  Q      8.970000    4.780000   14.630000
  Q      8.730000    4.830000   13.070000
  Q      9.160000    4.690000   13.800000
  Q      9.550000    5.810000   16.320000
  Q      9.830000    7.130000   16.830000
  Q      9.360000    6.600000   16.400000
  Q      7.240000    1.400000    8.360000
  Q      7.370000    2.940000    8.290000
  Q      6.980000    2.190000    8.190000
  Q      8.360000   15.110000   17.750000
  Q      8.850000   15.900000   18.930000
  Q      8.450000   15.810000   18.230000
  Q      9.780000   16.800000   12.530000
  Q     11.100000   17.190000   11.890000
  Q     10.600000   16.740000   12.390000
  Q     21.160000    3.560000   13.020000
  Q     20.500000    4.900000   12.800000
  Q     21.040000    4.390000   13.200000
  Q     19.280000   17.930000    8.800000
  Q     17.920000   17.960000    8.130000
  Q     18.500000   18.190000    8.690000
  Q     16.850000   12.960000   18.190000
  Q     18.240000   13.480000   18.710000
  Q     17.670000   13.170000   18.130000
  Q     11.370000   16.980000    4.550000
  Q      9.810000   17.350000    4.350000
  Q     10.610000   17.350000    4.740000
  Q     11.520000   19.480000   10.560000
  Q     10.180000   18.990000    9.830000
  Q     10.870000   18.940000   10.370000
  Q      7.670000    7.650000   15.430000
  Q      7.020000    8.130000   14.180000
  Q      7.190000    8.160000   15.000000
  Q      7.850000   17.250000    3.770000
  Q      7.930000   15.920000    2.910000
  Q      8.180000   16.690000    3.200000
  Q     10.940000    9.080000    5.070000
  Q     12.270000    9.860000    5.210000
  Q     11.480000    9.650000    5.350000
  Q     18.800000   15.260000   13.650000
  Q     18.810000   15.560000   12.020000
  Q     19.100000   15.310000   12.820000
  Q      6.870000    5.300000    4.800000
  Q      6.370000    6.160000    5.990000
  Q      6.720000    6.010000    5.220000
  Q     18.040000    6.270000   15.800000
  Q     19.160000    6.720000   14.820000
  Q     18.370000    6.700000   15.100000
  Q      7.610000   13.920000   15.800000
  Q      8.930000   13.190000   16.120000
  Q      8.260000   13.630000   16.310000
  Q      6.430000   16.070000   18.620000
  Q      5.100000   16.380000   17.980000
  Q      5.610000   16.060000   18.540000
  Q      3.010000    6.190000   13.490000
  Q      4.430000    5.800000   13.920000
  Q      3.810000    6.330000   13.720000
  Q      3.170000    9.230000    6.020000
  Q      2.660000    9.370000    4.630000
  Q      2.970000    9.630000    5.320000
  Q     14.090000    2.890000    8.650000
  Q     14.550000    2.990000    7.160000
  Q     14.520000    3.190000    7.990000
  Q      6.830000   13.490000    6.280000
  Q      6.300000   12.080000    5.760000
  Q      6.850000   12.730000    5.920000
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  Q     19.480000    3.490000   16.490000
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  Q     19.380000    3.800000   15.700000
  Q      8.560000    7.150000    8.880000
  Q      9.320000    7.040000   10.190000
  Q      8.650000    7.150000    9.720000
  Q     15.780000    4.410000   17.280000
  Q     14.620000    4.260000   16.420000
  Q     15.020000    4.170000   17.130000
  Q      5.390000   17.900000   14.610000
  Q      4.180000   17.100000   14.050000
  Q      4.600000   17.800000   14.330000
  Q      4.090000   12.520000    1.810000
  Q      4.360000   11.220000    2.500000
  Q      4.410000   12.030000    2.410000
  Q     12.050000   12.620000   19.490000
  Q     12.400000   11.080000   19.070000
  Q     12.070000   11.910000   18.990000
  Q      3.610000   15.040000   12.600000
  Q      3.450000   14.430000   11.140000
  Q      3.820000   14.870000   11.780000
  Q     17.880000    4.580000   17.790000
  Q     17.190000    5.950000   18.200000
  Q     17.390000    5.300000   17.690000
  Q      5.500000   16.640000    4.360000
  Q      4.820000   17.580000    3.200000
  Q      5.230000   17.350000    3.960000
  Q      4.640000   12.700000   15.490000
  Q      4.160000   12.430000   14.020000
  Q      4.580000   12.870000   14.650000
  Q     12.120000   20.070000    6.380000
  Q     11.310000   18.820000    5.910000
  Q     11.480000   19.500000    6.370000
  Q      8.810000    2.800000   16.040000
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  Q      9.280000    3.490000   16.360000
  Q      1.040000    8.960000    7.820000
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  Q      9.020000   10.960000   18.760000
  Q      9.480000   11.150000   19.450000
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  Q     19.380000   11.640000    5.990000
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  Q      4.070000   14.550000    8.950000
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  Q     15.690000   15.580000    4.590000
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  Q      2.420000    5.070000    6.640000
  Q      3.070000    6.250000    5.840000
  Q      2.470000    5.870000    6.340000
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  Q     12.640000   13.160000   17.580000
  Q     12.740000   13.740000   17.000000
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  Q     13.320000    2.870000   11.200000
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  Q     12.000000   14.990000    3.950000
  Q     12.560000   15.500000    4.300000
  Q     13.300000    2.050000    5.650000
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  Q     13.930000    2.390000    5.130000
  Q      6.910000   13.850000   13.480000
  Q      8.350000   13.610000   14.010000
  Q      7.650000   14.030000   13.900000
  Q      6.640000   21.070000    9.420000
  Q      7.780000   20.870000    8.470000
  Q      7.320000   21.330000    8.990000
  Q      4.950000    6.690000    4.450000
  Q      4.070000    6.630000    3.240000
  Q      4.250000    6.810000    4.020000
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  Q     15.130000    1.930000   15.350000
  Q     14.750000    1.280000   15.730000
  Q      3.910000   18.620000   17.200000
  Q      3.980000   17.500000   16.160000
  Q      4.060000   17.840000   16.940000
  Q     12.070000   21.440000   12.100000
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  Q     18.030000    6.500000    5.000000
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  Q     18.800000    6.830000    4.930000
  Q      7.830000    5.060000    8.100000
  Q      7.700000    4.870000    9.720000
  Q      7.540000    4.710000    8.870000
  Q      4.630000   10.970000   16.970000
  Q      3.320000   11.900000   17.030000
  Q      4.180000   11.710000   17.060000
  Q     15.590000    7.410000    4.270000
  Q     15.650000    8.550000    5.420000
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  Q     15.460000    7.020000   19.000000
  Q     14.640000    6.470000   17.870000
  Q     14.910000    7.060000   18.390000
  Q     15.070000    0.650000   10.280000
  Q     14.510000    0.690000    8.960000
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  Q     10.230000   15.870000    5.720000
  Q      9.940000   14.520000    6.550000
  Q      9.760000   15.220000    6.040000
  Q      5.980000    8.050000   11.890000
  Q      7.330000    7.910000   11.190000
  Q      6.810000    8.110000   11.820000
  Q      5.160000    6.370000   17.860000
  Q      3.980000    6.680000   18.590000
  Q      4.510000    6.840000   18.010000
  Q      7.610000   18.060000   16.660000
  Q      6.070000   18.180000   16.930000
  Q      6.840000   18.360000   16.590000
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  Q      0.700000   17.200000   11.730000
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  Q      9.910000    9.380000   19.960000
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  Q      8.800000    6.310000    6.980000
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  Q     17.090000    5.200000    6.430000
  Q     21.300000   13.550000   15.470000
  Q     20.710000   12.620000   14.400000
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  Q      4.720000   13.190000    4.410000
  Q      4.050000   13.410000    5.760000
  Q      4.340000   13.650000    5.010000
  Q     15.780000    8.410000   15.960000
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  Q     16.570000    8.640000   15.950000
  Q     10.670000   19.650000   13.440000
  Q     10.080000   19.510000   12.040000
  Q     10.040000   19.640000   12.860000
  Q      9.770000    2.890000   10.500000
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  Q      4.010000    3.680000   11.280000
  Q      3.500000    3.000000   11.080000
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  Q     21.130000    7.060000   18.640000
  Q     20.370000    6.740000   18.460000
  Q     21.810000   15.520000   16.600000
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  Q     21.150000   15.000000   16.590000
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  Q      7.400000   19.580000    5.240000
  Q      7.270000   18.790000    5.150000
  Q      5.790000    4.990000    9.500000
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  Q      5.370000   21.340000   10.980000
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  Q      1.140000   12.000000   16.110000
  Q      1.360000   11.570000   16.770000
  Q      6.420000    8.500000   19.880000
  Q      6.030000    9.710000   20.850000
  Q      5.970000    9.200000   20.140000
  Q     20.610000    6.550000   16.190000
  Q     21.870000    5.780000   15.900000
  Q     21.360000    6.430000   15.850000
  Q      9.930000    3.800000    6.370000
  Q     10.260000    2.430000    6.010000
  Q      9.750000    3.050000    6.100000
  Q     18.070000   14.500000   16.050000
  Q     18.350000   15.940000   16.030000
  Q     18.490000   15.170000   15.810000
  Q      8.550000    9.780000    6.120000
  Q      8.180000    8.660000    5.120000
  Q      8.040000    9.260000    5.690000
  Q     15.730000   19.920000   13.450000
  Q     16.860000   20.940000   13.570000
  Q     16.400000   20.340000   13.180000
  Q      1.890000   13.480000    5.140000
  Q      1.310000   14.300000    4.040000
  Q      1.280000   13.790000    4.710000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   24.131803   19.615357   20.957063
   1 H     1.0000    0     1.008   25.208947   20.182275   19.294104
   2 H     1.0000    0     1.008   23.338118   17.668939   20.522426
   3 C     6.0000    0    12.011   21.826337   21.448392   21.561775
   4 H     1.0000    0     1.008   21.032652   20.805885   23.281426
   5 H     1.0000    0     1.008   22.204282   23.357015   21.977515
   6 C     6.0000    0    12.011   19.955508   20.957063   19.501974
   7 H     1.0000    0     1.008   20.049994   18.935056   18.953953
   8 H     1.0000    0     1.008   20.503529   22.034207   17.971296
   9 C     6.0000    0    12.011   17.290994   21.561775   20.333453
  10 H     1.0000    0     1.008   17.120919   23.602679   20.692501
  11 H     1.0000    0     1.008   16.761871   20.579118   21.977515
  12 O     8.0000    0    15.999   15.514652   21.240522   18.311446
  13 H     1.0000    0     1.008   13.889487   21.372803   19.124028
  14 O     8.0000    0    15.999   25.851454   19.766535   23.073556
  15 H     1.0000    0     1.008   27.382132   19.124028   22.412152
  16 O     8.0000    0    15.999   26.399474   12.226528   23.281426
  17 H     1.0000    0     1.008   25.927043   12.132042   21.410597
  18 H     1.0000    0     1.008   25.530200   13.757206   23.923933
  19 O     8.0000    0    15.999   20.579118   27.476618   18.179165
  20 H     1.0000    0     1.008   19.067337   28.194714   18.859467
  21 H     1.0000    0     1.008   21.826337   27.703385   19.445282
  22 O     8.0000    0    15.999   24.831001   27.495515   22.072001
  23 H     1.0000    0     1.008   25.775864   29.026193   22.279871
  24 H     1.0000    0     1.008   25.889248   26.418371   21.051549
  25 O     8.0000    0    15.999   15.420165   28.402584   19.237412
  26 H     1.0000    0     1.008   14.456405   27.174262   20.031097
  27 H     1.0000    0     1.008   14.683172   29.952159   19.917713
  28 O     8.0000    0    15.999   25.114460   13.587131   18.292549
  29 H     1.0000    0     1.008   25.624686   12.793446   16.780768
  30 H     1.0000    0     1.008   24.812104   15.212295   17.574453
  31 O     8.0000    0    15.999   29.612009   16.931946   21.183830
  32 H     1.0000    0     1.008   30.178926   18.405933   20.276761
  33 H     1.0000    0     1.008   28.875015   15.798110   20.068892
  34 O     8.0000    0    15.999   27.287645   24.944385   18.254754
  35 H     1.0000    0     1.008   28.194714   23.678268   19.180720
  36 H     1.0000    0     1.008   26.664036   24.245186   16.686282
  37 O     8.0000    0    15.999   25.492406   32.654468   26.739625
  38 H     1.0000    0     1.008   24.812104   31.029303   27.174262
  39 H     1.0000    0     1.008   27.023084   32.163139   25.756967
  40 O     8.0000    0    15.999   31.879680   11.357254   23.810549
  41 H     1.0000    0     1.008   30.405693   12.396603   23.583782
  42 H     1.0000    0     1.008   32.522187   11.848583   25.435714
  43 O     8.0000    0    15.999   10.903720   17.423275   15.004426
  44 H     1.0000    0     1.008   12.302117   17.668939   13.776104
  45 H     1.0000    0     1.008   10.790336   19.029542   15.892597
  46 O     8.0000    0    15.999   18.783878   24.301878   27.646693
  47 H     1.0000    0     1.008   20.238967   25.379022   27.627796
  48 H     1.0000    0     1.008   19.142926   22.431049   27.552207
  49 O     8.0000    0    15.999   21.164933   24.339673   14.135151
  50 H     1.0000    0     1.008   19.709844   23.205837   14.210741
  51 H     1.0000    0     1.008   20.881474   25.303433   15.760316
  52 O     8.0000    0    15.999   10.544672   20.352350   20.031097
  53 H     1.0000    0     1.008   11.395049   19.369693   21.353905
  54 H     1.0000    0     1.008    8.730535   20.541323   20.276761
  55 O     8.0000    0    15.999   12.075350   25.265638   21.996412
  56 H     1.0000    0     1.008   10.620261   26.191604   22.487741
  57 H     1.0000    0     1.008   11.206076   23.772755   21.297214
  58 O     8.0000    0    15.999   13.719412   28.213611   13.965076
  59 H     1.0000    0     1.008   15.004426   28.950604   13.020213
  60 H     1.0000    0     1.008   14.475302   27.646693   15.533549
  61 O     8.0000    0    15.999   31.596221   21.901926   20.182275
  62 H     1.0000    0     1.008   32.144242   21.958618   21.901926
  63 H     1.0000    0     1.008   32.805646   22.790097   19.086234
  64 O     8.0000    0    15.999   29.800981   29.460830   17.007535
  65 H     1.0000    0     1.008   29.063988   27.892358   17.347686
  66 H     1.0000    0     1.008   28.383687   30.481283   17.366583
  67 O     8.0000    0    15.999   26.550652   11.602918   12.358809
  68 H     1.0000    0     1.008   26.985289   13.322569   11.810788
  69 H     1.0000    0     1.008   28.270303   11.111590   12.585576
  70 O     8.0000    0    15.999   10.847028   31.690707   19.955508
  71 H     1.0000    0     1.008   10.469083   31.256070   18.216960
  72 H     1.0000    0     1.008   10.072240   30.292310   20.786987
  73 O     8.0000    0    15.999   23.923933   16.270542   26.040426
  74 H     1.0000    0     1.008   24.793207   17.650042   25.246741
  75 H     1.0000    0     1.008   22.090899   16.535104   25.927043
  76 O     8.0000    0    15.999   25.095563   24.282981   26.399474
  77 H     1.0000    0     1.008   25.662481   23.262529   24.982179
  78 H     1.0000    0     1.008   24.736515   25.851454   25.643584
  79 O     8.0000    0    15.999   29.082885   30.160029   24.131803
  80 H     1.0000    0     1.008   29.593111   28.478173   24.547542
  81 H     1.0000    0     1.008   30.273413   30.840331   22.941275
  82 O     8.0000    0    15.999   20.465734   12.132042   20.616912
  83 H     1.0000    0     1.008   21.845234   12.680062   19.728741
  84 H     1.0000    0     1.008   20.446837   10.374596   20.163378
  85 O     8.0000    0    15.999   15.004426   31.860783   24.037316
  86 H     1.0000    0     1.008   15.117809   30.084440   24.169597
  87 H     1.0000    0     1.008   13.719412   32.408803   22.752303
  88 O     8.0000    0    15.999   17.196508   21.070446   13.624925
  89 H     1.0000    0     1.008   16.308337   22.109796   12.377706
  90 H     1.0000    0     1.008   16.251645   21.240522   15.193398
  91 O     8.0000    0    15.999   26.626241    8.258103   27.571104
  92 H     1.0000    0     1.008   26.418371    9.391939   26.097118
  93 H     1.0000    0     1.008   25.076666    7.445521   27.797871
  94 O     8.0000    0    15.999   25.322330   13.303672   29.876570
  95 H     1.0000    0     1.008   24.471953   14.040665   28.459276
  96 H     1.0000    0     1.008   25.001077   14.513097   31.274968
  97 O     8.0000    0    15.999   25.001077   17.706734   14.588686
  98 H     1.0000    0     1.008   26.040426   19.086234   14.229638
  99 H     1.0000    0     1.008   23.527090   18.065782   13.587131
 100 O     8.0000    0    15.999   26.248296   22.449946   13.379261
 101 H     1.0000    0     1.008   24.604234   23.338118   13.152494
 102 H     1.0000    0     1.008   27.325440   22.827892   11.980864
 103 Q     0.6645    0     0.000   31.085995    6.349480   23.508193
 104 Q     0.6645    0     0.000   31.293865    4.214089   21.429494
 105 Q    -1.3290    0     0.000   30.840331    5.650281   22.090899
 106 Q     0.6645    0     0.000   34.185146   21.996412   29.782084
 107 Q     0.6645    0     0.000   31.974166   20.068892   29.271858
 108 Q    -1.3290    0     0.000   32.919029   21.353905   28.969502
 109 Q     0.6645    0     0.000   35.961488   14.399713   15.174501
 110 Q     0.6645    0     0.000   38.644899   15.533549   14.286330
 111 Q    -1.3290    0     0.000   37.284297   14.626480   14.154049
 112 Q     0.6645    0     0.000    2.456644    9.089583   24.566440
 113 Q     0.6645    0     0.000    4.403062    7.218754   23.205837
 114 Q    -1.3290    0     0.000    3.855041    8.560459   23.961727
 115 Q     0.6645    0     0.000   27.571104   31.312762   33.278077
 116 Q     0.6645    0     0.000   25.435714   29.517522   33.788303
 117 Q    -1.3290    0     0.000   26.550652   30.537974   34.222940
 118 Q     0.6645    0     0.000   17.102022   16.383926    0.850377
 119 Q     0.6645    0     0.000   15.968186   18.972850    2.078699
 120 Q    -1.3290    0     0.000   17.120919   17.876809    1.606267
 121 Q     0.6645    0     0.000   16.950843    9.032891   27.646693
 122 Q     0.6645    0     0.000   16.497309    9.127377   24.698721
 123 Q    -1.3290    0     0.000   17.309891    8.862816   26.078221
 124 Q     0.6645    0     0.000   18.046885   10.979309   30.840331
 125 Q     0.6645    0     0.000   18.576008   13.473747   31.804091
 126 Q    -1.3290    0     0.000   17.687837   12.472192   30.991509
 127 Q     0.6645    0     0.000   13.681617    2.645617   15.798110
 128 Q     0.6645    0     0.000   13.927282    5.555795   15.665830
 129 Q    -1.3290    0     0.000   13.190288    4.138500   15.476857
 130 Q     0.6645    0     0.000   15.798110   28.553762   33.542639
 131 Q     0.6645    0     0.000   16.724076   30.046646   35.772516
 132 Q    -1.3290    0     0.000   15.968186   29.876570   34.449707
 133 Q     0.6645    0     0.000   18.481522   31.747399   23.678268
 134 Q     0.6645    0     0.000   20.975960   32.484392   22.468844
 135 Q    -1.3290    0     0.000   20.031097   31.634015   23.413707
 136 Q     0.6645    0     0.000   39.986605    6.727425   24.604234
 137 Q     0.6645    0     0.000   38.739386    9.259658   24.188495
 138 Q    -1.3290    0     0.000   39.759838    8.295898   24.944385
 139 Q     0.6645    0     0.000   36.433920   33.882790   16.629590
 140 Q     0.6645    0     0.000   33.863892   33.939481   15.363473
 141 Q    -1.3290    0     0.000   34.959933   34.374118   16.421720
 142 Q     0.6645    0     0.000   31.841885   24.490851   34.374118
 143 Q     0.6645    0     0.000   34.468605   25.473508   35.356776
 144 Q    -1.3290    0     0.000   33.391461   24.887693   34.260735
 145 Q     0.6645    0     0.000   21.486186   32.087550    8.598254
 146 Q     0.6645    0     0.000   18.538213   32.786748    8.220309
 147 Q    -1.3290    0     0.000   20.049994   32.786748    8.957302
 148 Q     0.6645    0     0.000   21.769645   36.811865   19.955508
 149 Q     0.6645    0     0.000   19.237412   35.885899   18.576008
 150 Q    -1.3290    0     0.000   20.541323   35.791413   19.596460
 151 Q     0.6645    0     0.000   14.494199   14.456405   29.158474
 152 Q     0.6645    0     0.000   13.265877   15.363473   26.796317
 153 Q    -1.3290    0     0.000   13.587131   15.420165   28.345892
 154 Q     0.6645    0     0.000   14.834350   32.597776    7.124268
 155 Q     0.6645    0     0.000   14.985528   30.084440    5.499103
 156 Q    -1.3290    0     0.000   15.457960   31.539529    6.047124
 157 Q     0.6645    0     0.000   20.673604   17.158713    9.580911
 158 Q     0.6645    0     0.000   23.186940   18.632700    9.845473
 159 Q    -1.3290    0     0.000   21.694056   18.235857   10.110035
 160 Q     0.6645    0     0.000   35.526851   28.837221   25.794762
 161 Q     0.6645    0     0.000   35.545749   29.404139   22.714508
 162 Q    -1.3290    0     0.000   36.093769   28.931707   24.226289
 163 Q     0.6645    0     0.000   12.982419   10.015549    9.070685
 164 Q     0.6645    0     0.000   12.037555   11.640713   11.319460
 165 Q    -1.3290    0     0.000   12.698960   11.357254    9.864370
 166 Q     0.6645    0     0.000   34.090659   11.848583   29.857673
 167 Q     0.6645    0     0.000   36.207153   12.698960   28.005741
 168 Q    -1.3290    0     0.000   34.714269   12.661165   28.534865
 169 Q     0.6645    0     0.000   14.380816   26.304988   29.857673
 170 Q     0.6645    0     0.000   16.875254   24.925488   30.462385
 171 Q    -1.3290    0     0.000   15.609138   25.756967   30.821433
 172 Q     0.6645    0     0.000   12.150939   30.367899   35.186701
 173 Q     0.6645    0     0.000    9.637603   30.953714   33.977276
 174 Q    -1.3290    0     0.000   10.601364   30.349002   35.035523
 175 Q     0.6645    0     0.000    5.688076   11.697405   25.492406
 176 Q     0.6645    0     0.000    8.371487   10.960412   26.304988
 177 Q    -1.3290    0     0.000    7.199857   11.961966   25.927043
 178 Q     0.6645    0     0.000    5.990432   17.442172   11.376151
 179 Q     0.6645    0     0.000    5.026672   17.706734    8.749432
 180 Q    -1.3290    0     0.000    5.612487   18.198063   10.053343
 181 Q     0.6645    0     0.000   26.626241    5.461309   16.346131
 182 Q     0.6645    0     0.000   27.495515    5.650281   13.530439
 183 Q    -1.3290    0     0.000   27.438823    6.028226   15.098912
 184 Q     0.6645    0     0.000   12.906829   25.492406   11.867480
 185 Q     0.6645    0     0.000   11.905275   22.827892   10.884823
 186 Q    -1.3290    0     0.000   12.944624   24.056214   11.187179
 187 Q     0.6645    0     0.000   32.919029   12.264323   17.933501
 188 Q     0.6645    0     0.000   34.015070   14.947734   18.651597
 189 Q    -1.3290    0     0.000   33.523742   13.738309   17.687837
 190 Q     0.6645    0     0.000   23.413707   10.034446   30.462385
 191 Q     0.6645    0     0.000   22.487741    8.768329   32.786748
 192 Q    -1.3290    0     0.000   22.393255    9.127377   31.237173
 193 Q     0.6645    0     0.000   36.811865    6.595144   31.161584
 194 Q     0.6645    0     0.000   37.586653    7.218754   28.478173
 195 Q    -1.3290    0     0.000   36.622892    7.180959   29.668700
 196 Q     0.6645    0     0.000   16.176056   13.511542   16.780768
 197 Q     0.6645    0     0.000   17.612248   13.303672   19.256309
 198 Q    -1.3290    0     0.000   16.346131   13.511542   18.368138
 199 Q     0.6645    0     0.000   29.819878    8.333692   32.654468
 200 Q     0.6645    0     0.000   27.627796    8.050233   31.029303
 201 Q    -1.3290    0     0.000   28.383687    7.880158   32.371009
 202 Q     0.6645    0     0.000   10.185624   33.826098   27.608899
 203 Q     0.6645    0     0.000    7.899055   32.314317   26.550652
 204 Q    -1.3290    0     0.000    8.692740   33.637125   27.079775
 205 Q     0.6645    0     0.000    7.728980   23.659371    3.420404
 206 Q     0.6645    0     0.000    8.239206   21.202727    4.724315
 207 Q    -1.3290    0     0.000    8.333692   22.733405    4.554240
 208 Q     0.6645    0     0.000   22.771200   23.848344   36.830762
 209 Q     0.6645    0     0.000   23.432604   20.938166   36.037077
 210 Q    -1.3290    0     0.000   22.808994   22.506638   35.885899
 211 Q     0.6645    0     0.000    6.821911   28.421481   23.810549
 212 Q     0.6645    0     0.000    6.519555   27.268748   21.051549
 213 Q    -1.3290    0     0.000    7.218754   28.100228   22.260974
 214 Q     0.6645    0     0.000   33.788303    8.654946   33.618228
 215 Q     0.6645    0     0.000   32.484392   11.243870   34.393016
 216 Q    -1.3290    0     0.000   32.862337   10.015549   33.429255
 217 Q     0.6645    0     0.000   10.393494   31.445043    8.239206
 218 Q     0.6645    0     0.000    9.108480   33.221385    6.047124
 219 Q    -1.3290    0     0.000    9.883268   32.786748    7.483315
 220 Q     0.6645    0     0.000    8.768329   23.999522   29.271858
 221 Q     0.6645    0     0.000    7.861261   23.489296   26.493960
 222 Q    -1.3290    0     0.000    8.654946   24.320775   27.684488
 223 Q     0.6645    0     0.000   22.903481   37.926804   12.056453
 224 Q     0.6645    0     0.000   21.372803   35.564646   11.168281
 225 Q    -1.3290    0     0.000   21.694056   36.849660   12.037555
 226 Q     0.6645    0     0.000   16.648487    5.291233   30.311207
 227 Q     0.6645    0     0.000   19.142926    7.067576   30.840331
 228 Q    -1.3290    0     0.000   17.536659    6.595144   30.915920
 229 Q     0.6645    0     0.000    1.965315   16.931946   14.777658
 230 Q     0.6645    0     0.000   -0.132281   19.067337   15.401268
 231 Q    -1.3290    0     0.000    0.472432   17.574453   15.136706
 232 Q     0.6645    0     0.000   19.350796   21.580672   36.849660
 233 Q     0.6645    0     0.000   17.045330   20.711398   35.451262
 234 Q    -1.3290    0     0.000   17.914604   21.070446   36.755173
 235 Q     0.6645    0     0.000   35.583543   21.127138   13.813898
 236 Q     0.6645    0     0.000   36.622892   21.996412   11.319460
 237 Q    -1.3290    0     0.000   35.451262   21.712953   12.321014
 238 Q     0.6645    0     0.000    7.691185   27.495515   16.913049
 239 Q     0.6645    0     0.000    4.913288   27.004186   17.347686
 240 Q    -1.3290    0     0.000    6.443966   26.626241   17.404378
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 290 Q     0.6645    0     0.000   27.665591   12.226528   33.769406
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 308 Q     0.6645    0     0.000    1.322808   32.503290   22.166488
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 368 Q     0.6645    0     0.000    7.407726   27.552207   27.684488
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 473 Q     0.6645    0     0.000   30.500180   20.560220    6.614041
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 476 Q     0.6645    0     0.000   28.837221   17.744528    3.212534
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 478 Q     0.6645    0     0.000    3.420404   14.834350   26.399474
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 481 Q     0.6645    0     0.000   33.712714   30.594666   11.716302
 482 Q     0.6645    0     0.000   30.915920   30.670255   13.209186
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 484 Q     0.6645    0     0.000    7.842363   33.882790   20.786987
 485 Q     0.6645    0     0.000    7.351035   35.035523   23.545988
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 487 Q     0.6645    0     0.000   16.724076   31.539529   28.175817
 488 Q     0.6645    0     0.000   18.462624   33.599331   28.308097
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 491 Q     0.6645    0     0.000    4.100706   20.068892   20.786987
 492 Q    -1.3290    0     0.000    4.232987   19.029542   19.615357
 493 Q     0.6645    0     0.000   19.861022   21.278316    5.518000
 494 Q     0.6645    0     0.000   20.201172   20.881474    8.390384
 495 Q    -1.3290    0     0.000   19.520871   21.467289    7.067576
 496 Q     0.6645    0     0.000    7.332137   16.497309   15.457960
 497 Q     0.6645    0     0.000    5.423514   14.418610   14.456405
 498 Q    -1.3290    0     0.000    6.009329   15.911494   14.683172
 499 Q     0.6645    0     0.000   21.977515    3.269226   29.026193
 500 Q     0.6645    0     0.000   20.730296    1.417295   30.745844
 501 Q    -1.3290    0     0.000   21.845234    2.494438   30.386796
 502 Q     0.6645    0     0.000   41.347208   23.621577   10.431288
 503 Q     0.6645    0     0.000   40.969263   22.638919   12.982419
 504 Q    -1.3290    0     0.000   40.780290   22.601125   11.432843
 505 Q     0.6645    0     0.000   26.361680   34.222940   14.588686
 506 Q     0.6645    0     0.000   24.377467   33.353666   16.421720
 507 Q    -1.3290    0     0.000   25.700275   33.259180   15.665830
 508 Q     0.6645    0     0.000   12.604473   25.208947    4.724315
 509 Q     0.6645    0     0.000   13.398158   25.775864    7.426624
 510 Q    -1.3290    0     0.000   13.473747   25.832556    5.839254
 511 Q     0.6645    0     0.000   31.879680   23.413707   10.676953
 512 Q     0.6645    0     0.000   30.084440   24.717618    8.711637
 513 Q    -1.3290    0     0.000   30.632461   23.564885    9.675398
 514 Q     0.6645    0     0.000   28.742734   36.169358   30.897022
 515 Q     0.6645    0     0.000   27.401029   33.920584   29.441933
 516 Q    -1.3290    0     0.000   28.402584   34.600886   30.575769
 517 Q     0.6645    0     0.000   31.671810   12.245425    4.289678
 518 Q     0.6645    0     0.000   30.122235   14.569788    4.006219
 519 Q    -1.3290    0     0.000   30.537974   13.209186    4.743213
 520 Q     0.6645    0     0.000   19.766535    2.192082   25.813659
 521 Q     0.6645    0     0.000   18.972850   -0.453534   25.076666
 522 Q    -1.3290    0     0.000   18.746083    1.077144   25.416817
 523 Q     0.6645    0     0.000   16.289439   26.607344    2.626719
 524 Q     0.6645    0     0.000   15.514652   24.755412    0.548021
 525 Q    -1.3290    0     0.000   16.194953   26.040426    1.171630
 526 Q     0.6645    0     0.000   19.728741   31.615118   32.446598
 527 Q     0.6645    0     0.000   20.692501   29.404139   34.204043
 528 Q    -1.3290    0     0.000   20.786987   30.689152   33.240283
 529 Q     0.6645    0     0.000   19.275207   24.868796    6.670733
 530 Q     0.6645    0     0.000   18.708289   27.401029    7.275446
 531 Q    -1.3290    0     0.000   19.369693   26.437269    6.406172
 532 Q     0.6645    0     0.000   13.435953    5.045569    7.596699
 533 Q     0.6645    0     0.000   15.476857    6.425069    9.089583
 534 Q    -1.3290    0     0.000   14.475302    6.217199    7.823466
 535 Q     0.6645    0     0.000   28.043536   25.303433   26.664036
 536 Q     0.6645    0     0.000   30.708050   24.245186   27.193159
 537 Q    -1.3290    0     0.000   29.593111   25.133358   26.399474
 538 Q     0.6645    0     0.000   25.114460   27.230954   40.326756
 539 Q     0.6645    0     0.000   25.038871   27.608899   37.586653
 540 Q    -1.3290    0     0.000   24.434159   27.212056   38.947256
 541 Q     0.6645    0     0.000   31.898577    8.314795   19.086234
 542 Q     0.6645    0     0.000   30.934817    7.691185   16.459515
 543 Q    -1.3290    0     0.000   31.898577    8.409281   17.479967
 544 Q     0.6645    0     0.000   17.385480   17.933501   28.969502
 545 Q     0.6645    0     0.000   17.045330   20.012200   30.897022
 546 Q    -1.3290    0     0.000   17.876809   19.180720   29.819878
 547 Q     0.6645    0     0.000   20.749193   17.687837   32.616673
 548 Q     0.6645    0     0.000   21.127138   15.590241   34.619783
 549 Q    -1.3290    0     0.000   21.278316   16.308337   33.145796
 550 Q     0.6645    0     0.000   20.692501   28.629351   38.833872
 551 Q     0.6645    0     0.000   17.933501   27.778974   39.041742
 552 Q    -1.3290    0     0.000   19.180720   28.402584   38.323646
 553 Q     0.6645    0     0.000   22.317666    5.442411   24.415262
 554 Q     0.6645    0     0.000   20.446837    7.010884   26.040426
 555 Q    -1.3290    0     0.000   21.542878    5.820356   25.719173
 556 Q     0.6645    0     0.000   37.851214   22.336563   18.764981
 557 Q     0.6645    0     0.000   36.433920   19.785433   18.746083
 558 Q    -1.3290    0     0.000   36.622892   21.353905   18.368138
 559 Q     0.6645    0     0.000   32.748954    7.162062   28.194714
 560 Q     0.6645    0     0.000   30.046646    7.540007   26.871906
 561 Q    -1.3290    0     0.000   31.445043    6.765220   27.249851
 562 Q     0.6645    0     0.000   34.317427   20.768090   25.567995
 563 Q     0.6645    0     0.000   37.000838   19.917713   24.963282
 564 Q    -1.3290    0     0.000   35.564646   20.616912   24.642029
 565 Q     0.6645    0     0.000   18.594905   13.095802   26.248296
 566 Q     0.6645    0     0.000   20.314556   13.624925   23.734960
 567 Q    -1.3290    0     0.000   19.331898   13.983973   25.038871
 568 Q     0.6645    0     0.000   21.656261   10.336802    9.864370
 569 Q     0.6645    0     0.000   22.638919   10.506877   12.453295
 570 Q    -1.3290    0     0.000   21.523981   10.544672   11.395049
 571 Q     0.6645    0     0.000   35.337879   16.251645    7.256548
 572 Q     0.6645    0     0.000   37.208708   18.368138    6.614041
 573 Q    -1.3290    0     0.000   35.942591   17.385480    6.349480
 574 Q     0.6645    0     0.000    0.321253   24.075111   17.196508
 575 Q     0.6645    0     0.000    1.795240   21.637364   16.894152
 576 Q    -1.3290    0     0.000    0.529123   22.506638   16.875254
 577 Q     0.6645    0     0.000   33.315872   29.290755   18.557111
 578 Q     0.6645    0     0.000   35.602440   27.590002   18.405933
 579 Q    -1.3290    0     0.000   34.789858   28.875015   18.878364
 580 Q     0.6645    0     0.000   13.719412   13.889487    6.670733
 581 Q     0.6645    0     0.000   14.229638   16.327234    5.423514
 582 Q    -1.3290    0     0.000   14.588686   14.872145    5.877048
 583 Q     0.6645    0     0.000   19.596460   20.654707    1.379500
 584 Q     0.6645    0     0.000   19.634255   23.527090    1.606267
 585 Q    -1.3290    0     0.000   20.276761   22.053104    1.738548
 586 Q     0.6645    0     0.000   32.371009   18.235857   12.169836
 587 Q     0.6645    0     0.000   31.634015   16.119364   13.870590
 588 Q    -1.3290    0     0.000   31.331659   17.290994   12.887932
 589 Q     0.6645    0     0.000   28.005741   21.788542   33.542639
 590 Q     0.6645    0     0.000   27.382132   24.547542   33.259180
 591 Q    -1.3290    0     0.000   28.289200   23.338118   33.618228
 592 Q     0.6645    0     0.000   15.835905   35.337879   14.456405
 593 Q     0.6645    0     0.000   18.349241   36.868557   14.248535
 594 Q    -1.3290    0     0.000   16.761871   36.622892   14.683172
 595 Q     0.6645    0     0.000   25.208947   21.599570    5.385719
 596 Q     0.6645    0     0.000   23.527090   23.734960    4.837699
 597 Q    -1.3290    0     0.000   24.887693   23.111351    5.083363
 598 Q     0.6645    0     0.000    5.631384   24.207392   14.607583
 599 Q     0.6645    0     0.000    4.894391   22.034207   12.831240
 600 Q    -1.3290    0     0.000    5.291233   23.508193   13.171391
 601 Q     0.6645    0     0.000   25.567995   18.481522   33.070207
 602 Q     0.6645    0     0.000   26.456166   16.894152   35.300084
 603 Q    -1.3290    0     0.000   26.134912   18.273652   34.544194
 604 Q     0.6645    0     0.000   36.131564   16.346131   22.449946
 605 Q     0.6645    0     0.000   38.455927   16.837460   20.730296
 606 Q    -1.3290    0     0.000   36.906351   16.648487   21.089344
 607 Q     0.6645    0     0.000    1.549575   13.473747   19.672049
 608 Q     0.6645    0     0.000    1.889726   14.739864   22.147590
 609 Q    -1.3290    0     0.000    1.455089   14.683172   20.673604
 610 Q     0.6645    0     0.000   22.260974   36.131564   29.555317
 611 Q     0.6645    0     0.000   23.357015   34.903242   27.287645
 612 Q    -1.3290    0     0.000   22.506638   35.999283   28.024639
 613 Q     0.6645    0     0.000    1.757445   21.731851   33.032413
 614 Q     0.6645    0     0.000    2.154288   22.676714   30.443488
 615 Q    -1.3290    0     0.000    2.570028   21.864131   31.690707
 616 Q     0.6645    0     0.000   12.132042   16.062672   37.567756
 617 Q     0.6645    0     0.000   11.395049   18.349241   39.400790
 618 Q    -1.3290    0     0.000   11.281665   17.385480   38.059084
 619 Q     0.6645    0     0.000   38.947256   12.377706   30.594666
 620 Q     0.6645    0     0.000   41.328311   10.922617   30.046646
 621 Q    -1.3290    0     0.000   40.364550   12.150939   29.952159
 622 Q     0.6645    0     0.000   18.764981    7.180959   12.037555
 623 Q     0.6645    0     0.000   19.388590    4.592035   11.357254
 624 Q    -1.3290    0     0.000   18.424830    5.763665   11.527329
 625 Q     0.6645    0     0.000   34.147351   27.401029   30.330104
 626 Q     0.6645    0     0.000   34.676475   30.122235   30.292310
 627 Q    -1.3290    0     0.000   34.941036   28.667145   29.876570
 628 Q     0.6645    0     0.000   16.157158   18.481522   11.565124
 629 Q     0.6645    0     0.000   15.457960   16.365028    9.675398
 630 Q    -1.3290    0     0.000   15.193398   17.498864   10.752542
 631 Q     0.6645    0     0.000   29.725392   37.643345   25.416817
 632 Q     0.6645    0     0.000   31.860783   39.570865   25.643584
 633 Q    -1.3290    0     0.000   30.991509   38.437030   24.906590
 634 Q     0.6645    0     0.000    3.571582   25.473508    9.713192
 635 Q     0.6645    0     0.000    2.475541   27.023084    7.634494
 636 Q    -1.3290    0     0.000    2.418849   26.059323    8.900610

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.090550319793     0.00000000     0.00000000
 H      1   2   0     1.135869710838   106.21961814     0.00000000
 C      1   2   3     1.591131672741   113.28726741   241.52941450
 H      4   1   2     1.058347768930   106.34132020   184.76126477
 H      4   1   2     1.052853266130   118.76303278   298.54787241
 C      4   1   2     1.495259174859   104.77646604    70.58911271
 H      7   4   1     1.109729696818   109.16711663    33.83549727
 H      7   4   1     1.032036821049   106.86117098   276.86303290
 C      7   4   1     1.511323922923   111.63284710   154.15948158
 H     10   7   4     1.100272693472   109.53740156    65.32732017
 H     10   7   4     1.051522705413   112.61879206   304.22570065
 O     10   7   4     1.434363970546   111.66209159   176.40523921
 H     13  10   7     0.964053940400   104.07984182   169.97373838
 O      1   2   3     1.445302736454   106.31969703   124.23297812
 H     15   1   2     0.945621488758   103.45034012   319.79165362
 O      3   1   2     3.612533736867   118.37681144   102.18329603
 H     17   3   1     1.022301325442    62.48045947   225.13336673
 H     17   3   1     0.991614844584    43.89050760    60.95905484
 O      9   7   4     2.882377490892   121.72194195   296.50258196
 H     20   9   7     0.956033472217   113.57228604   311.97470298
 H     20   9   7     0.948103369892    99.38648752    63.46809149
 O     22  20   9     2.114781312571   168.89666157    21.73330322
 H     23  22  20     0.958227530391   115.07454421   140.96213798
 H     23  22  20     0.964416922290    95.69814523    31.31926683
 O     21  20   9     1.943450539633   153.15709318   318.53077520
 H     26  21  20     0.926822528859   123.60047615    67.91156764
 H     26  21  20     0.976780425684   118.81292449   197.87435631
 O     18  17   3     1.870908870042   152.89013463    21.38347189
 H     29  18  17     0.943027040970   119.93781573   146.43899190
 H     29  18  17     0.953729521405   139.55820088   355.47977705
 O     16  15   1     1.777779513888   159.79933566   290.90425730
 H     32  16  15     0.963742704253    81.98812430   148.25692557
 H     32  16  15     0.927469676054   112.06128800    40.14548539
 O     25  23  22     1.829316812365   160.03531904    28.43346369
 H     35  25  23     0.958853482029    94.99097466   189.21674387
 H     35  25  23     0.966798841538   136.02747700   315.03502544
 O     24  23  22     3.046063032834   126.58841207   104.88500798
 H     38  24  23     0.960260381355    68.87050994    18.48582385
 H     38  24  23     0.997045635866    52.52252364   142.61091319
 O     17   3   1     2.949576240751   127.12799206   318.85086376
 H     41  17   3     0.961925153013    26.07006142    20.73575146
 H     41  17   3     0.960624796682   113.00194029    95.38661872
 O     14  13  10     3.408357375628    94.80258918   210.45060205
 H     44  14  13     0.993478736562    89.59559135   341.72309157
 H     44  14  13     0.973139250056    35.32003389   225.72894293
 O      5   4   1     3.189780556715   125.76115188   142.87243475
 H     47   5   4     0.958070978581    92.15845100   311.85476084
 H     47   5   4     1.009306692735    47.54681783   188.41206684
 O      9   7   4     2.394117791588   171.11969603   188.46313225
 H     50   9   7     0.976985158536    62.42646476   351.83818117
 H     50   9   7     1.011039069473    60.92972612   111.46023606
 O     14  13  10     1.911779275963   156.54719449   233.47727243
 H     53  14  13     0.981274681218    84.50321472    83.98549003
 H     53  14  13     0.973909646733   156.50969418   228.57704140
 O     27  26  21     1.920755059866   167.19129150   138.25917994
 H     56  27  26     0.948999473129   114.14811593    19.74524131
 H     56  27  26     0.986204846875   121.60481323   136.70479931
 O     26  21  20     2.933274620625   101.82294559   312.35749976
 H     59  26  21     0.929784921366   105.83070242   329.79124853
 H     59  26  21     0.968968523741    21.43279967    65.44914295
 O     33  32  16     1.996872554772   151.54630891    61.72194717
 H     62  33  32     0.955562661472    96.84744934    13.87161839
 H     62  33  32     0.983310734204   134.59139573   141.62351233
 O     35  25  23     2.813645322353    91.07761919    70.51012004
 H     65  35  25     0.934558719396     4.55818050   156.36993459
 H     65  35  25     0.943504107039    93.62186137   316.99519558
 O     30  29  18     2.472367286630   166.69193713   185.28483983
 H     68  30  29     0.982395032561    95.14949708    37.26993592
 H     68  30  29     0.953991614219    98.01579489   131.85143486
 O     28  26  21     2.228833775767   135.51862135   162.31285895
 H     71  28  26     0.969174906815    94.67344503   318.72188909
 H     71  28  26     0.953572231139    94.32551173    58.64503262
 O     19  17   3     1.935406933955   164.46890650   171.16710371
 H     74  19  17     0.959635347411    93.37994894   135.96038439
 H     74  19  17     0.981885940423   119.76790467   251.06232100
 O     48  47   5     2.713632252167   129.53115440   331.09570503
 H     77  48  47     0.971648084442   126.59016185    42.87198769
 H     77  48  47     0.940744386111    73.85884350   137.24247439
 O     40  38  24     1.746797068924   157.21270216   319.49492118
 H     80  40  38     0.955719624158   128.90653496   318.78948652
 H     80  40  38     0.960937042683   120.30075503   158.76357508
 O     29  18  17     2.856116244133    72.97418637   261.10125814
 H     83  29  18     0.915368778144     6.57581614   174.80258906
 H     83  29  18     0.960520692125    99.34577409   277.80851244
 O     28  26  21     2.408609557400   131.10338220   294.14419584
 H     86  28  26     0.944510455209    69.77151157   329.02542725
 H     86  28  26     1.004440142567    57.35361450   193.16037746
 O     51  50   9     1.772540549607   167.34857171   211.58302642
 H     89  51  50     0.979285453788    96.88881830   300.78304686
 H     89  51  50     0.973139250056   100.21827379   193.05116475
 O     17   3   1     3.094721312170   148.73882835    95.80737848
 H     92  17   3     0.990201999594     6.64712811    87.92538379
 H     92  17   3     0.933648756225   111.88494530    52.46690265
 O     74  19  17     2.670842563687    85.07813228     5.76121185
 H     95  74  19     0.957653381971    15.23947810   280.95335188
 H     95  74  19     0.993025679426    98.05417053   167.03519611
 O     31  29  18     2.061261749512   151.01185737   146.68466041
 H     98  31  29     0.933541643420   133.26309933   255.58020190
 H     98  31  29     0.961977130705   120.62781897   102.18352410
 O     99  98  31     1.839293342564   147.32954108   233.60208516
 H    101  99  98     0.996092365195   115.71355589   359.32627737
 H    101  99  98     0.955248658727   115.33029232   230.12755498
 Q     41  17   3     2.687843001367    89.68345502   209.31123580
 Q    104  41  17     1.580822570689   137.33273455   100.01838095
 Q    104  41  17     0.846345083285   120.51549555    79.01490834
 Q     63  62  33     4.307632760577   176.49192454   317.47557734
 Q    107  63  62     1.575499920660    69.20086309    17.75766693
 Q    108 107  63     0.859069263797    24.10910006   338.30876284
 Q     33  32  16     4.598695467195    97.26422233   187.10152358
 Q    110  33  32     1.611614097729   125.86570134   216.43409848
 Q    111 110  33     0.868158971618    24.06791665   210.30661623
 Q     55  53  14     7.273162998311   113.95768550   177.53781630
 Q    113  55  53     1.599812489012    94.66041750   330.30842107
 Q    113  55  53     0.853463531734    76.14550993   341.45189241
 Q     39  38  24     3.547816229739    91.48518941   140.65373540
 Q    116  39  38     1.500766470841    80.04785560   155.61249036
 Q    117 116  39     0.832225930863    26.51564680   198.84972945
 Q     90  89  51     6.824023739701   108.87705289   112.16531391
 Q    119  90  89     1.630766690854    41.23959040   182.69112988
 Q    120 119  90     0.878066056741    22.48142201    65.56952501
 Q     94  92  17     4.382008671831   140.46226856   322.55414327
 Q    122  94  92     1.579145338466    99.97632804    76.93992605
 Q    122  94  92     0.856212590424    77.27883161    80.61550342
 Q    122  94  92     2.062377269076    78.74418557   290.74592970
 Q    125 122  94     1.442532495301   143.25427691   103.29066826
 Q    125 122  94     0.816455755078   119.87356807   126.78602722
 Q     85  83  29     5.905980020285   140.76457684   228.37433559
 Q    128  85  83     1.547061731154    43.73075935    25.78951424
 Q    128  85  83     0.848881617188    67.63569285    18.98214706
 Q     47   5   4     4.158521371834   177.28673116   184.17977065
 Q    131  47  48     1.502198389029   138.58631407   327.89408249
 Q    132 131  47     0.811233628494    26.23505861   121.46194873
 Q     86  28  26     1.850756602041    87.91734384    54.42275879
 Q    134  86  28     1.517926216916   154.09353706    65.68095590
 Q    134  86  28     0.834026378480   175.58526111   353.75555680
 Q    104  41  17     4.749789469019    78.24464027   181.02362715
 Q    137 104  41     1.509834428009    65.55029358   351.91009065
 Q    138 137 104     0.843623138611    27.69550351   135.29374833
 Q     65  35  25     4.223233358459   151.00072816   104.55563696
 Q    140  65  35     1.516377261766    44.47786944   160.69292008
 Q    140  65  35     0.829517932296    53.01857518   191.85963035
 Q    107  63  62     3.030659994127   132.50291643   298.15371507
 Q    143 107  63     1.572545706808    92.72283950   226.04233696
 Q    143 107  63     0.848587060943    69.86243485   233.92568011
 Q     60  59  26     4.471699900485   176.46313867    67.67058951
 Q    146  60  59     1.615704180845    53.78518887   158.07782788
 Q    146  60  59     0.866371744692    51.01682811   187.55832554
 Q    135 134  86     2.681305652103   124.38755736    24.12087985
 Q    149 135 134     1.602685246703    80.43587975   309.69413885
 Q    149 135 134     0.866140866141    57.23394806   306.69138585
 Q    127 125 122     2.213481420749   126.42236299    24.94765006
 Q    152 127 125     1.488421983175   148.69681059   294.88504466
 Q    152 127 125     0.821827232452   165.83633480   236.23643609
 Q    147 146  60     2.046460358766   161.55424889   279.92727995
 Q    155 147 146     1.585843624069    98.41618834   356.69649179
 Q    156 155 147     0.859941858500    23.19525166   316.63064665
 Q    100  98  31     2.646677162028   150.23769275   266.25356356
 Q    158 100  98     1.548192494492    49.16182429   282.17472014
 Q    159 158 100     0.829337084665    21.46727921   303.89039144
 Q     81  80  40     3.214233967837   105.55746866   246.06166896
 Q    161  81  80     1.657407614318    79.31861752   291.27731211
 Q    161  81  80     0.883968325224    98.16844469   282.78623242
 Q    129 128  85     4.242605331633   125.52374461   139.50144871
 Q    164 129 128     1.551031914565    73.45857903   147.16734145
 Q    164 129 128     0.838450952650    94.59216399   159.26526437
 Q     43  41  17     2.482841114530   164.16776898    99.67496502
 Q    167  43  41     1.554766863552    69.31423840   115.24351282
 Q    168 167  43     0.838391316749    26.33695837    40.24188701
 Q    131  47  48     2.404391814992    40.73398685   144.32767481
 Q    170 131  47     1.541979247591    78.40316899    25.27795818
 Q    171 170 131     0.823771813065    25.67744184    26.79491608
 Q    133 132 131     2.073668247334   107.70524278   113.61836999
 Q    173 133 132     1.508177708362   143.61008606   160.68697057
 Q    174 173 133     0.822253002427    23.65588206   153.18681672
 Q    115 113  55     2.086288570644    89.80049405    38.97064818
 Q    176 115 113     1.534079528577   109.68888886   146.16313346
 Q    177 176 115     0.839821409587    24.41957195   163.49544462
 Q     44  14  13     3.232104577516   138.67359573   233.65322583
 Q    179  44  14     1.487212157024   146.23864987   101.74846512
 Q    180 179  44     0.799874990233    24.69384642   286.99618942
 Q     70  68  30     3.695551379700    93.65097719    68.69666536
 Q    182  70  68     1.562593997173    50.61340727   103.78818037
 Q    182  70  68     0.842911620515    33.93321197   128.12727768
 Q     59  26  21     1.868314748644   131.45194821    89.07537470
 Q    185  59  26     1.593549497192   162.24859071    34.69521919
 Q    185  59  26     0.841189633793   160.93475563   322.83967644
 Q    110  33  32     2.449612214209    54.92763464     8.87719785
 Q    188 110  33     1.580253144278    59.17452350   329.51512998
 Q    188 110  33     0.853053339481    40.60889744   346.81538558
 Q     95  74  19     2.027091512488   118.67647188   285.79885656
 Q    191  95  74     1.483880049061   132.58146742   222.10888399
 Q    191  95  74     0.830722577038   153.18713636   254.40303587
 Q    167  43  41     3.205947597825   110.67068748    29.28021959
 Q    194 167  43     1.514397569993    74.38562776    39.20963110
 Q    195 194 167     0.810802072025    25.27835966   325.10018403
 Q     83  29  18     3.131565103906   106.39937119   181.62052498
 Q    197  83  29     1.518486088181    20.12861515   227.02091625
 Q    198 197  83     0.825772365728    24.93948726   199.51209312
 Q     92  17   3     3.177074125670   129.28191826   265.79112824
 Q    200  92  17     1.451791996121    21.89330690   131.72484189
 Q    200  92  17     0.810987052918    48.78985775   139.97818804
 Q     88  86  28     3.265623983253    85.47994713   149.82663274
 Q    203  88  86     1.554895494881    92.52274359   231.08754536
 Q    203  88  86     0.844097150807   104.33960627   209.15205807
 Q    180 179  44     4.463160315292   123.16862544   316.07674518
 Q    206 180 179     1.496328840864    32.14326373    75.51363998
 Q    207 206 180     0.816516993087    25.62593504   263.51853875
 Q    117 116  39     3.685132290705   151.88630223   140.53458439
 Q    209 117 116     1.634166454190   124.95534334   287.52666030
 Q    209 117 116     0.868619594529   113.89903376   264.78058442
 Q     57  56  27     2.433618704728   177.86522329   173.45906219
 Q    212  57  56     1.590377313721    68.47288671   272.05088215
 Q    213 212  57     0.860290648560    22.72216754   310.15506078
 Q    200  92  17     2.167717693797   135.68480599   303.19992192
 Q    215 200  92     1.587797216272    72.98804151   108.11159865
 Q    216 215 200     0.850058821494    23.51865179   309.25520170
 Q    155 147 146     2.498539573431   147.75958699    97.01704500
 Q    218 155 147     1.640609642785    94.76063927   159.87233313
 Q    218 155 147     0.858487041253    89.07573269   139.64916562
 Q    170 131  47     3.225740225127   123.52665164   154.65157477
 Q    221 170 131     1.569777054234   115.88578531   158.71766059
 Q    221 170 131     0.859127464350    94.78551336   143.84342426
 Q    148 146  60     3.516830959827    93.20599692   121.68141271
 Q    224 148 146     1.561889880881    10.89468405   237.25728850
 Q    225 224 148     0.838391316749    23.16495148   204.92949023
 Q    122  94  92     2.436000821018    84.15000228   202.50833815
 Q    227 122  94     1.644506004854    65.24304556    36.74499837
 Q    228 227 122     0.886904729946    22.67355894    78.75882996
 Q    179  44  14     2.801749453467   103.27447466   285.50743973
 Q    230 179  44     1.617992583419   125.82281913   112.22355023
 Q    231 230 179     0.863770802933    22.18625456   142.93195794
 Q    211 209 117     1.961912332394    91.89321894   223.71988745
 Q    233 211 209     1.499199786553   135.02170822   134.23461893
 Q    233 211 209     0.808084154033   160.84344303   141.27328411
 Q     64  62  33     3.274049480384   131.78949741     7.10972019
 Q    236  64  62     1.502165104108   146.19126890   147.34223817
 Q    237 236  64     0.829337084665    27.04221554   291.22005984
 Q    213 212  57     2.279232326903   146.56586270   289.28766311
 Q    239 213 212     1.510430402236    65.15809790   221.45417411
 Q    240 239 213     0.834865258590    26.16375859   293.61481565
 Q    103 101  99     4.101877618847   133.47805632   184.67503054
 Q    242 103 101     1.616941557385    88.31522151   232.69071037
 Q    243 242 103     0.875785361832    23.34151307   348.91486416
 Q    165 164 129     4.148867315304   106.34641209   275.15731129
 Q    245 165 164     1.566812049992    47.71447352   263.41008443
 Q    245 165 164     0.855862138431    69.13844539   248.35515407
 Q     48  47   5     2.408526520510   132.09880160   250.89740679
 Q    248  48  47     1.511753948234   127.89653975   352.51699784
 Q    249 248  48     0.826317130405    25.27522209   214.19617079
 Q    106 104  41     2.458983529835    97.32108563   273.48666826
 Q    251 106 104     1.465059725745   100.87040659   211.35360705
 Q    252 251 106     0.810493676718    27.65175019   182.27567922
 Q    244 243 242     2.373394193976    95.77910980    94.89554390
 Q    254 244 243     1.506353212231   120.81790776    21.15307276
 Q    255 254 244     0.834386001800    26.07023854   260.60403054
 Q    183 182  70     2.173982520629   117.73443519   233.54500094
 Q    257 183 182     1.628281302478    83.07989675   157.41391917
 Q    258 257 183     0.866833317311    21.86657177    81.23971087
 Q     56  27  26     1.971395444856   101.78858976   295.13039286
 Q    260  56  27     1.553093686807   121.69848153   302.66629816
 Q    261 260  56     0.823711114408    24.17548748   136.97144172
 Q    150 149 135     4.126269501620   127.47699302   124.79073746
 Q    263 150 149     1.497364351118    48.89399346    98.97541241
 Q    264 263 150     0.832826512546    27.07327938   252.20076912
 Q    166 164 129     2.046509223043   104.33704577   233.35275506
 Q    266 166 164     1.497364351118   143.03684224   335.81480803
 Q    267 266 166     0.820487659871    25.05089233   168.31679601
 Q    201 200  92     3.100370945548   105.70663827   106.41587655
 Q    269 201 200     1.552417469626    57.38504187   276.64730432
 Q    269 201 200     0.843148859929    79.53292699   283.40807738
 Q    174 173 133     2.653695536417   133.92258187   279.56881895
 Q    272 174 173     1.530000000000    63.98358279   128.38247342
 Q    272 174 173     0.835763124336    39.02879280   135.01141601
 Q    149 135 134     2.552586923104   112.97210447    83.18620317
 Q    275 149 135     1.421055945415    76.29673712   135.29991136
 Q    276 275 149     0.802683000941    29.29305184    18.31606741
 Q    112 111 110     3.260015337387   134.77821006   156.16639125
 Q    278 112 111     1.503795198822    31.03114316    11.19827821
 Q    279 278 112     0.819084855189    25.38595102   177.94670381
 Q    129 128  85     2.177636333275   172.21657334    56.13361211
 Q    281 129 130     1.636276260293    77.51351840   124.44607221
 Q    282 281 129     0.879602182808    22.90373563   330.39080815
 Q    221 170 131     2.276708149939   103.23586595   289.90057085
 Q    284 221 170     1.607669120186    65.68663911   134.53301001
 Q    284 221 170     0.870746805909    54.80850147   110.33317643
 Q     69  68  30     2.401270497049   120.66416671   159.90776919
 Q    287  69  68     1.620401184892    62.64389860   206.24664144
 Q    287  69  68     0.868158971618    53.41166526   181.77233658
 Q    216 215 200     2.185817924714   149.40901912    36.65726815
 Q    290 216 215     1.500599880048    88.70900390   299.92753088
 Q    290 216 215     0.822313808713   106.36051149   281.98514372
 Q    252 251 106     2.272003521124   117.40328437     3.70735005
 Q    293 252 251     1.434433686163    85.70632126   227.21978621
 Q    293 252 251     0.807341315678    62.59072272   209.34232747
 Q    148 146  60     1.815268575170    87.35413031     3.81894872
 Q    296 148 146     1.611055554598   177.44884975   336.77273993
 Q    296 148 146     0.863597128295   158.06744590   221.35819872
 Q     54  53  14     2.278288831558   133.34459403   234.16164440
 Q    299  54  53     1.527121475194    87.15810874   102.80824704
 Q    299  54  53     0.835104783845    83.51762614   127.05378808
 Q    152 127 125     3.720671982317    93.76508390    79.16903250
 Q    302 152 127     1.421759473329   145.10715777   143.39741927
 Q    303 302 152     0.801810451416    28.77636045    13.22602721
 Q    133 132 131     2.869320477047   121.97134542   195.11064637
 Q    305 133 132     1.568088007734   104.67307817   256.39370365
 Q    305 133 132     0.829337084665   126.98795914   255.30157500
 Q    204 203  88     3.819083659728   127.22936336   282.84163948
 Q    308 204 203     1.529901957643    92.82925196   200.98799098
 Q    309 308 204     0.848115558164    26.48093827   200.11841944
 Q    235 233 211     1.891533769194    94.71336995    92.47675796
 Q    311 235 233     1.572386720880   146.48736585    13.56792897
 Q    312 311 235     0.844866853415    25.03990420   238.45047303
 Q    252 251 106     3.238641690586   126.49523452   200.89538640
 Q    314 252 251     1.604649494438    61.44653199   199.32422566
 Q    314 252 251     0.853990632267    67.88098604   175.10806554
 Q    166 164 129     1.959948978928   107.73206520    59.85361317
 Q    317 166 164     1.492280134559   158.16158906   353.67785101
 Q    317 166 164     0.830060238778   156.48739378   281.92977142
 Q    278 112 111     2.068646900754   106.29587562   148.77570163
 Q    320 278 112     1.588395416765    95.30500886    18.54349405
 Q    321 320 278     0.851469318296    23.59503315    58.23528421
 Q    161  81  80     3.533624201864   140.20170587   155.92990644
 Q    323 161  81     1.535545505675    70.26626599    60.70321974
 Q    324 323 161     0.818413098624    25.59392743   131.22390797
 Q    208 207 206     2.332745163965   114.01245097   153.71514811
 Q    326 208 207     1.523088966541   140.65069471   300.73825493
 Q    327 326 208     0.839166252896    25.46005784   243.86088331
 Q    108 107  63     2.530731119657   150.23397837   143.07813336
 Q    329 108 107     1.483543056335    64.48362831   303.77646790
 Q    330 329 108     0.816945530620    25.31376063    41.07683314
 Q    275 149 135     2.638124333689    70.79821345   334.71995421
 Q    332 275 149     1.525680176184    78.54419848   326.60244419
 Q    333 332 275     0.831203946093    25.71063214   235.37997658
 Q    314 252 251     1.950076921560    90.08709223   324.80920590
 Q    335 314 252     1.571177902085    64.93535108    31.14486457
 Q    335 314 252     0.850940655980    73.52502555    54.12726624
 Q    114 113  55     2.382624603247   152.80542080   282.60403535
 Q    338 114 113     1.558364527317    54.96208868   120.37405232
 Q    338 114 113     0.823528991597    42.92001566   148.24759989
 Q    216 215 200     2.572897199656    88.21572220   190.61327655
 Q    341 216 215     1.596840630746   161.22100296     1.44288535
 Q    342 341 216     0.844037913840    20.48071367    10.96429347
 Q    323 161  81     2.327638288051    89.74155855   234.99006613
 Q    344 323 161     1.526990504227    58.04527248    40.94977614
 Q    345 344 323     0.839404550857    24.63487588    51.39603325
 Q    287  69  68     2.424252462100    86.59940207    22.84443479
 Q    347 287  69     1.493351934408   158.85448716   162.22804709
 Q    347 287  69     0.830060238778   169.21023962    57.36749763
 Q    220 218 155     1.932278447843    91.21934518   311.69585575
 Q    350 220 218     1.482464164828   160.15372675   169.41778460
 Q    351 350 220     0.805667425182    27.51265814   215.40001195
 Q    283 282 281     1.880904037956    79.54222984   234.72027449
 Q    353 283 282     1.574484042472   145.17644269    36.65300435
 Q    353 283 282     0.860813568666   169.46208355    19.22413298
 Q    125 122  94     2.184856974724    71.15068393   210.42995566
 Q    356 125 122     1.596746692497   146.18155578    17.71476284
 Q    357 356 125     0.857729561109    23.32990185   227.01087806
 Q    349 347 348     3.151809004366   115.17773208   245.63323984
 Q    359 349 347     1.502464641847    24.63691151   315.61324126
 Q    359 349 347     0.828975271043    50.77023277   320.36082119
 Q    118 117 116     2.641079324822    84.69812068    84.08328924
 Q    362 118 117     1.517563837208   108.22798617   157.12418367
 Q    362 118 117     0.822556988907   132.45072501   169.54633494
 Q    137 104  41     3.626265296417    71.30329096   266.47306433
 Q    365 137 104     1.513869214959    31.51260954   338.61511349
 Q    366 365 137     0.832946576918    26.45794585   255.14235953
 Q    204 203  88     2.426891015270   137.13132593   133.47786274
 Q    368 204 203     1.645660961438    76.82942171   281.70192820
 Q    369 368 204     0.886227961644    22.55274184   319.57959363
 Q    366 365 137     2.185131574986    82.41580641    80.39263072
 Q    371 366 365     1.614589731170    89.70768087   148.90621638
 Q    371 366 365     0.867755725997    70.78028656   161.17494585
 Q    338 114 113     2.579631756666    74.73132399    29.56219179
 Q    374 338 114     1.578765340385    84.38896478   357.91833033
 Q    374 338 114     0.850940655980   103.93958848   347.55180289
 Q    159 158 100     2.320301704520    76.53771783   141.77028949
 Q    377 159 158     1.532677395932    72.96552524   208.36838039
 Q    378 377 159     0.839583229942    24.88873759   258.98209371
 Q    218 155 147     2.136375435171   160.20155787    79.94449972
 Q    380 218 155     1.498866238195    89.53656730   217.79666964
 Q    380 218 155     0.828070045346   105.50460481   237.83180110
 Q    361 359 349     2.035730827000   100.82007600   147.19385361
 Q    383 361 359     1.563713528751   145.68982646   331.28100661
 Q    384 383 361     0.849176071260    24.34435140   254.17512035
 Q    136 134 135     2.077907601411   103.36513219   171.66788259
 Q    386 136 134     1.593737745051   127.26922413   291.07462015
 Q    387 386 136     0.853404944912    23.16997048   222.56792888
 Q    324 323 161     2.619541944692   151.75247728    30.92670757
 Q    389 324 323     1.539123126978    73.42428351   359.18658138
 Q    390 389 324     0.846522297403    25.10699045    90.53101374
 Q    324 323 161     2.484673016717   105.26945005   190.92122715
 Q    392 324 323     1.423903086590   129.50834329   196.67226651
 Q    393 392 324     0.790253124005    30.06000608   321.35105252
 Q    263 150 149     2.029630508245   121.83743346   286.24053273
 Q    395 263 150     1.494422965562    90.01700101   284.50805160
 Q    396 395 263     0.806349800025    26.33120496   332.97570122
 Q    107  63  62     2.911013569189   136.31916618    62.58815288
 Q    398 107  63     1.513307635611    45.85789705   187.17793909
 Q    398 107  63     0.822860863087    53.60152606   156.57449437
 Q    334 333 332     2.184422120379   113.39307054   183.27644381
 Q    401 334 333     1.533753565603   142.10779934   143.67081944
 Q    401 334 333     0.827405583738   162.47356562   177.57514425
 Q    398 107  63     2.284841351166   131.84804787   270.76790070
 Q    404 398 107     1.601811474550    70.44011409    65.92634152
 Q    404 398 107     0.856854713472    66.41578098    88.97712491
 Q    353 283 282     1.842471166667   101.48798985   143.66240644
 Q    407 353 283     1.628588345777   119.03858699   289.20049437
 Q    407 353 283     0.876983466207   134.07198223   309.99901685
 Q    222 221 170     2.423427325091   149.64141007   197.60926851
 Q    410 222 221     1.530555454729    72.23863951   280.14377583
 Q    410 222 221     0.817190308313    60.19692899   257.21943799
 Q    142 140  65     2.301390883792    97.85189114    63.82561311
 Q    413 142 140     1.548579994705   138.64592497   124.95192330
 Q    414 413 142     0.834805366538    22.67966411   192.39721922
 Q    123 122  94     2.279583295254   119.12720223   164.04803062
 Q    416 123 122     1.499366532906    69.78937866   123.88918262
 Q    416 123 122     0.815230028888    52.84944226   143.71535858
 Q    286 284 221     2.083338666660   105.33662260   235.39123105
 Q    419 286 284     1.561953904570   124.49080033   120.83974005
 Q    420 419 286     0.842436941260    24.47588269   194.64941337
 Q    243 242 103     2.378108492058   163.37384766    28.17498108
 Q    422 243 242     1.508177708362    90.32269491   204.81130890
 Q    423 422 243     0.838152730712    28.16554095   297.34073784
 Q    304 303 302     1.960663153119   131.76370972   209.50721732
 Q    425 304 303     1.614775526196   148.13869959   187.80725245
 Q    426 425 304     0.868562030024    22.89922966   155.22194780
 Q    410 222 221     2.387865155322   106.55633818    38.17928735
 Q    428 410 222     1.393161871428    82.45690253   160.76774531
 Q    428 410 222     0.785493475466    62.68855850   137.96598818
 Q     74  19  17     2.125511703096   146.37702399    64.42872572
 Q    431  74  19     1.482261785246   133.42719560    82.60133185
 Q    431  74  19     0.809073544247   155.74571000    50.40436212
 Q    382 380 218     1.881063528964   109.88462646    77.72860699
 Q    434 382 380     1.569139891788   131.69666218   253.93183926
 Q    435 434 382     0.850235261560    25.79502094   180.05157508
 Q    424 423 422     2.212329089444   129.44153747   169.29188358
 Q    437 424 423     1.508973160795   121.65551484   215.29099771
 Q    438 437 424     0.827103379270    27.48584341   137.01972403
 Q    429 428 410     1.881621641032   106.91946920   274.34497939
 Q    440 429 428     1.581644713581   124.25140912   231.37657270
 Q    440 429 428     0.863365507766   128.82104911   201.32706566
 Q    207 206 180     2.028718807524   117.08800029   198.28473415
 Q    443 207 206     1.650636240969   145.27912698    53.50485242
 Q    444 443 207     0.859127464350    20.82078492   199.30426880
 Q    140  65  35     2.841232127089    89.94079034    63.13603439
 Q    446 140  65     1.504825571287   132.88423168    38.58124654
 Q    447 446 140     0.816455755078    26.35723021   333.54039815
 Q    163 161  81     2.062740895023    96.86337317   168.63287107
 Q    449 163 161     1.480574212932   103.00558881   268.41124737
 Q    450 449 163     0.818413098624    25.33274291   194.43366860
 Q    178 177 176     1.813091282865   118.57895428   235.68740690
 Q    452 178 177     1.619907404761   156.68946002   153.29740138
 Q    453 452 178     0.859941858500    20.34782316   244.83263040
 Q    335 314 252     2.283462283463    94.15195121   260.29822309
 Q    455 335 314     1.561985915429    88.59747926   301.26416497
 Q    455 335 314     0.847466813510    66.39156147   294.74019896
 Q    181 180 179     1.832430080521   116.65303318   117.84055620
 Q    458 181 180     1.562177966814   144.46305556   288.03193450
 Q    458 181 180     0.833666600027   166.95297398   298.94244269
 Q    426 425 304     2.238302928560    84.65001224   230.49885444
 Q    461 426 425     1.483880049061   120.75812816   206.55978023
 Q    462 461 426     0.823528991597    26.60762075   269.65606762
 Q    427 426 425     2.086743875036   100.36191947   246.23248159
 Q    464 427 426     1.535610627731   125.76796077   206.10342961
 Q    464 427 426     0.841546195999   149.56437600   213.75008659
 Q    339 338 114     2.411410375693   127.72638936    67.16056798
 Q    467 339 338     1.580474612261   114.50053464   124.64449245
 Q    467 339 338     0.840119039184   105.84395059   145.06740329
 Q    112 111 110     2.308809216891    90.00857544   262.98946919
 Q    470 112 111     1.544053107895   146.53380469    41.34333852
 Q    470 112 111     0.838629834909   153.00005417    92.27189684
 Q    287  69  68     3.132570829207   137.12912868   189.21190692
 Q    473 287  69     1.514892735477    95.00729200   335.94338594
 Q    474 473 287     0.820914124620    25.55903301   239.05777572
 Q    379 378 377     2.641476859637    96.65200023   249.80563682
 Q    476 379 378     1.523778199083    69.42389447   305.03846666
 Q    476 379 378     0.823711114408    92.38646283   309.99739666
 Q    176 115 113     2.103806074713   116.82095047   339.77758380
 Q    479 176 115     1.493854075872    88.41735429    28.24783476
 Q    480 479 176     0.828190799273    26.18789758   263.97949714
 Q    448 447 446     2.062062074720    91.85166639   150.08231783
 Q    482 448 447     1.678123952514   139.66073953   134.12507426
 Q    483 482 448     0.873727646352    22.26537653   193.09810600
 Q     71  28  26     2.016754819010   163.22374609   164.55983963
 Q    485  71  28     1.603527361787   123.04395350   329.84384230
 Q    485  71  28     0.864927742647   145.36325041   340.23081314
 Q     86  28  26     2.377624865280   146.17021230   359.34014107
 Q    488  86  28     1.428075628249   103.71794409   113.18131770
 Q    488  86  28     0.810000000000   132.52409220   113.13342406
 Q    453 452 178     2.298064402927   138.96667962     6.08087088
 Q    491 453 452     1.553512149936    82.08196251   103.03964085
 Q    492 491 453     0.831745153277    23.85963496    74.59641636
 Q    444 443 207     2.693139431964   160.52270073   221.55856634
 Q    494 444 443     1.544959546396    94.03945092   217.23095032
 Q    494 444 443     0.845458455514    76.50881159   200.67394787
 Q     44  14  13     1.967180723777   121.33800857   176.88085277
 Q    497  44  14     1.584613517549   138.11421164   196.10454481
 Q    498 497  44     0.857088093489    23.47970390   242.50025486
 Q    269 201 200     2.667227024458    89.09300107   162.64869229
 Q    500 269 201     1.491341677819    94.38455855   226.21394382
 Q    500 269 201     0.831504660239    72.09617482   241.97027106
 Q    237 236  64     2.685237419671   126.35314355    88.53714548
 Q    503 237 236     1.460445137621    66.21373432     6.39859859
 Q    503 237 236     0.813941029805    47.96360365    30.87819386
 Q     67  65  35     2.688159221475   128.89140949   227.36656172
 Q    506  67  65     1.501665741768    72.50988312   160.38413482
 Q    507 506  67     0.807774721070    24.92817820   347.37647789
 Q    208 207 206     2.613771221817   123.11651906   230.77501188
 Q    509 208 207     1.520296023806   111.72537641   276.88252626
 Q    509 208 207     0.817679643870   135.52377661   273.37661403
 Q    238 237 236     2.266936258478   107.83124959   170.04537077
 Q    512 238 237     1.568502470511   159.07985032     8.08510211
 Q    513 512 238     0.846345083285    22.45991214   116.16167398
 Q    116  39  38     2.928634494094    74.48612479     3.54208946
 Q    515 116  39     1.585276001206    57.00430211   354.12806464
 Q    515 116  39     0.866140866141    36.82424708   333.94498532
 Q    287  69  68     2.496757897755   149.35150315     3.60582631
 Q    518 287  69     1.485866750419    60.91645602   136.74550838
 Q    518 287  69     0.823225364041    36.30943986   119.39010111
 Q    500 269 201     2.140981083522   135.81287414   126.05879999
 Q    521 500 269     1.512778899906   127.07142148    60.88505336
 Q    521 500 269     0.826922003577   138.45755295    91.39174147
 Q    511 509 208     2.297433350502    84.43112848   174.39837348
 Q    524 511 509     1.529215485143   104.12378651   339.62691608
 Q    524 511 509     0.827888881433   125.75912133   349.69046137
 Q    490 488  86     2.168225080567   130.47421454   192.09211211
 Q    527 490 488     1.579208662590   142.82264456    27.01033726
 Q    528 527 490     0.851469318296    22.26416711   117.12435775
 Q    496 494 444     1.816865432551    91.16383673   268.26913191
 Q    530 496 494     1.409964538561   158.52042778   168.64699345
 Q    531 530 496     0.770843693624    30.59047478   167.68604444
 Q    164 129 128     2.753706592940    72.02893477   346.04065134
 Q    533 164 129     1.524270317234    57.14903206   300.93659320
 Q    533 164 129     0.837436564762    46.33478781   269.70626261
 Q     77  48  47     1.656743794315   143.30815447   197.54068040
 Q    536  77  48     1.542757271900   139.25340331   138.52087164
 Q    536  77  48     0.836719785830   150.87879927   178.74728381
 Q    209 117 116     2.857306423889    66.84813340    53.11522573
 Q    539 209 117     1.464274564417    55.42812358   357.66253881
 Q    539 209 117     0.814002456999    38.71447845    25.42664591
 Q    106 104  41     2.197680595537   108.75402821    13.69722265
 Q    542 106 104     1.516937704720   115.95760635   196.09032970
 Q    543 542 106     0.834326075345    26.14752883   199.87596952
 Q    152 127 125     2.395099162874    83.97238013   215.31793015
 Q    545 152 127     1.510893775220   117.06623415   257.72607058
 Q    545 152 127     0.840059521701   141.16147164   271.52244333
 Q    547 545 152     2.263824198121   106.48977713    81.62713749
 Q    548 547 545     1.547804897266   141.69673960   309.66123059
 Q    548 547 545     0.830481787880   138.89777555   349.36240817
 Q    541 539 209     2.118135972972   115.75160267   104.05582475
 Q    551 541 539     1.531731046888   141.71596105   267.97514095
 Q    552 551 541     0.830000000000    24.82050155   241.80779901
 Q    253 252 251     2.288798811604   118.56832060   237.43864302
 Q    554 253 252     1.551966494484   147.09861849   203.26916484
 Q    554 253 252     0.827163828996   162.73420607   154.36378164
 Q    389 324 323     2.204019056179   144.18484483    87.98919309
 Q    557 389 324     1.544376897004    93.69397143   120.64131138
 Q    557 389 324     0.858487041253   101.33539139   145.73626454
 Q    196 195 194     2.193399188474   108.16065208   207.08290148
 Q    560 196 195     1.604649494438   170.91668242   306.51489921
 Q    561 560 196     0.869310071263    23.40111396   119.60625154
 Q    109 108 107     1.970710531763   105.31645762   124.05623833
 Q    563 109 108     1.523581307315   126.03427032   255.71920572
 Q    563 109 108     0.825893455598   149.00527235   236.72382387
 Q    124 122  94     2.342669417566    85.79435368   276.99025966
 Q    566 124 122     1.635665002377   107.09358132   163.76761450
 Q    567 566 124     0.884646822184    22.41091053   157.40709850
 Q    361 359 349     1.959055895068   130.46709389   224.61336036
 Q    569 361 359     1.468128059809   148.22213886   149.54571240
 Q    570 569 361     0.813695274658    26.16443322   176.71536496
 Q    280 279 278     2.081105475463    92.26943100   117.92605765
 Q    572 280 279     1.533003587732   134.95144487    38.24850715
 Q    572 280 279     0.832346081867   153.72286935    68.97405460
 Q    442 440 429     2.270968956195    96.65134950   317.98039162
 Q    575 442 440     1.515948547940   132.31437116   303.51241852
 Q    576 575 442     0.812773031049    25.24990949   169.22772239
 Q     65  35  25     2.034723568449   107.45763318    93.42355579
 Q    578  65  35     1.510132444523   137.51563522    58.53477530
 Q    578  65  35     0.828070045346   162.85269702    65.81095957
 Q    166 164 129     2.223353323248    94.94220453   158.66219265
 Q    581 166 164     1.473974219585   155.82694529   186.38514836
 Q    581 166 164     0.811418511004   156.54459384   254.95496901
 Q    121 120 119     1.972663174493    89.22263731   154.43452293
 Q    584 121 120     1.524860649371   138.30816489   354.15086909
 Q    584 121 120     0.844570896965   157.26454161    30.14586096
 Q    288 287  69     2.107320573619   137.45570019   131.87181418
 Q    587 288 287     1.488791456182    73.49730730   261.18471487
 Q    588 587 288     0.824863625092    26.39777048   315.38649560
 Q    143 107  63     2.521785082040    86.70257601    62.96915249
 Q    590 143 107     1.504327092091    69.12291617   243.78735576
 Q    591 590 143     0.822253002427    24.97215257   353.48924002
 Q    264 263 150     2.396100999541   121.91974929    63.06283301
 Q    593 264 263     1.561121391821    76.55869895   205.20702485
 Q    593 264 263     0.846699474430    50.88183321   208.81375421
 Q    379 378 377     2.335893833204   106.65227344   150.18373075
 Q    596 379 378     1.467344540318   140.47397996   209.37476735
 Q    597 596 379     0.802620707433    26.78026521   180.15063445
 Q    241 240 239     2.003422072355    85.31200664   252.38082150
 Q    599 241 240     1.535643187723   170.11846596   272.84206514
 Q    600 599 241     0.827586853448    25.39254204   170.98910821
 Q    433 431  74     1.939123513343   100.41799663   233.74865778
 Q    602 433 431     1.522793485670   166.40918534    71.05360668
 Q    602 433 431     0.842911620515   158.87842864   166.34288376
 Q    564 563 109     2.356395552534    99.99149590   125.84160899
 Q    605 564 563     1.551966494484    92.39935345   144.90351548
 Q    605 564 563     0.843860177992   103.57116717   123.99891171
 Q    376 374 338     2.161712284278   130.78107829   169.98773509
 Q    608 376 374     1.482362978491   117.81598851   226.15057157
 Q    609 608 376     0.813756720402    26.09732783   169.01464808
 Q    364 362 118     2.117427684716    89.24336137   128.11199017
 Q    611 364 362     1.482868841132   129.78195922   318.46469847
 Q    611 364 362     0.823346828499   155.22361699   305.76800272
 Q    285 284 221     2.464670363355   134.67532509   145.76455035
 Q    614 285 284     1.473431369287    68.71278575   243.00870079
 Q    615 614 285     0.817863069224    27.07539816    34.04024925
 Q    461 426 425     2.902774534820    98.78935311    25.15441626
 Q    617 461 426     1.599093493202    88.38156255   219.58839817
 Q    617 461 426     0.871837140755    75.76522046   240.11783213
 Q    168 167  43     2.002073924709    93.77427327   192.80483564
 Q    620 168 167     1.504858797363   121.19707090   129.45770974
 Q    621 620 168     0.827707677867    25.03064750    76.42711512
 Q    571 570 569     2.327144172586   109.60621612   113.91745936
 Q    623 571 570     1.454441473556   122.81778281   284.57196887
 Q    624 623 571     0.807836617145    26.65304195   214.76603357
 Q    345 344 323     2.392613633665   174.56943335   128.27898542
 Q    626 345 346     1.467105994807    64.38760292   148.99585548
 Q    627 626 345     0.812957563468    26.73414039    45.98555662
 Q     89  51  50     1.835074930350   143.58177682    28.02585638
 Q    629  89  51     1.546382876263   175.22998072   344.46996786
 Q    630 629  89     0.839344982710    23.51072930   216.25033418
 Q    414 413 142     2.422994015676   169.12380398    31.68250070
 Q    632 414 415     1.526990504227    92.60716162   123.81518741
 Q    632 414 415     0.835583628370    70.74989027   136.87126525
 Q    327 326 208     2.248310476780   100.52649407   321.80080004
 Q    635 327 326     1.489563694509   126.50292643   310.42059249
 Q    635 327 326     0.808146026409   152.10878841   302.28169683

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.060841439668     0.00000000     0.00000000
 H      1   2   0     2.146482677301   106.21961814     0.00000000
 C      1   2   3     3.006803104489   113.28726741   241.52941450
 H      4   1   2     1.999987437725   106.34132020   184.76126477
 H      4   1   2     1.989604332190   118.76303278   298.54787241
 C      4   1   2     2.825630339717   104.77646604    70.58911271
 H      7   4   1     2.097085209666   109.16711663    33.83549727
 H      7   4   1     1.950266951904   106.86117098   276.86303290
 C      7   4   1     2.855988313968   111.63284710   154.15948158
 H     10   7   4     2.079214063294   109.53740156    65.32732017
 H     10   7   4     1.987089936831   112.61879206   304.22570065
 O     10   7   4     2.710555080696   111.66209159   176.40523921
 H     13  10   7     1.821797925683   104.07984182   169.97373838
 O      1   2   3     2.731226352504   106.31969703   124.23297812
 H     15   1   2     1.786965640103   103.45034012   319.79165362
 O      3   1   2     6.826699412229   118.37681144   102.18329603
 H     17   3   1     1.931869531430    62.48045947   225.13336673
 H     17   3   1     1.873880486595    43.89050760    60.95905484
 O      9   7   4     5.446904072365   121.72194195   296.50258196
 H     20   9   7     1.806641437353   113.57228604   311.97470298
 H     20   9   7     1.791655715743    99.38648752    63.46809149
 O     22  20   9     3.996357513894   168.89666157    21.73330322
 H     23  22  20     1.810787606423   115.07454421   140.96213798
 H     23  22  20     1.822483862048    95.69814523    31.31926683
 O     21  20   9     3.672589274728   153.15709318   318.53077520
 H     26  21  20     1.751440754291   123.60047615    67.91156764
 H     26  21  20     1.845847497518   118.81292449   197.87435631
 O     18  17   3     3.535505385903   152.89013463    21.38347189
 H     29  18  17     1.782062844315   119.93781573   146.43899190
 H     29  18  17     1.802287601292   139.55820088   355.47977705
 O     16  15   1     3.359516407744   159.79933566   290.90425730
 H     32  16  15     1.821209774602    81.98812430   148.25692557
 H     32  16  15     1.752663685259   112.06128800    40.14548539
 O     25  23  22     3.456907787547   160.03531904    28.43346369
 H     35  25  23     1.811970483592    94.99097466   189.21674387
 H     35  25  23     1.826985037100   136.02747700   315.03502544
 O     24  23  22     5.756224918719   126.58841207   104.88500798
 H     38  24  23     1.814629138016    68.87050994    18.48582385
 H     38  24  23     1.884143194809    52.52252364   142.61091319
 O     17   3   1     5.573891306139   127.12799206   318.85086376
 H     41  17   3     1.817775100526    26.07006142    20.73575146
 H     41  17   3     1.815317783182   113.00194029    95.38661872
 O     14  13  10     6.440862006468    94.80258918   210.45060205
 H     44  14  13     1.877402731975    89.59559135   341.72309157
 H     44  14  13     1.838966672776    35.32003389   225.72894293
 O      5   4   1     6.027811679499   125.76115188   142.87243475
 H     47   5   4     1.810491766377    92.15845100   311.85476084
 H     47   5   4     1.907313234403    47.54681783   188.41206684
 O      9   7   4     4.524226958450   171.11969603   188.46313225
 H     50   9   7     1.846234386539    62.42646476   351.83818117
 H     50   9   7     1.910586951998    60.92972612   111.46023606
 O     14  13  10     3.612739260076   156.54719449   233.47727243
 H     53  14  13     1.854340409653    84.50321472    83.98549003
 H     53  14  13     1.840422511510   156.50969418   228.57704140
 O     27  26  21     3.629701033490   167.19129150   138.25917994
 H     56  27  26     1.793349105450   114.14811593    19.74524131
 H     56  27  26     1.863657072540   121.60481323   136.70479931
 O     26  21  20     5.543085708562   101.82294559   312.35749976
 H     59  26  21     1.757038864832   105.83070242   329.79124853
 H     59  26  21     1.831085142260    21.43279967    65.44914295
 O     33  32  16     3.773542252862   151.54630891    61.72194717
 H     62  33  32     1.805751733984    96.84744934    13.87161839
 H     62  33  32     1.858187992190   134.59139573   141.62351233
 O     35  25  23     5.317019097236    91.07761919    70.51012004
 H     65  35  25     1.766060035728     4.55818050   156.36993459
 H     65  35  25     1.782964368534    93.62186137   316.99519558
 O     30  29  18     4.672097074197   166.69193713   185.28483983
 H     68  30  29     1.856457566864    95.14949708    37.26993592
 H     68  30  29     1.802782884931    98.01579489   131.85143486
 O     28  26  21     4.211885434233   135.51862135   162.31285895
 H     71  28  26     1.831475149749    94.67344503   318.72188909
 H     71  28  26     1.801990365766    94.32551173    58.64503262
 O     19  17   3     3.657389062867   164.46890650   171.16710371
 H     74  19  17     1.813447995037    93.37994894   135.96038439
 H     74  19  17     1.855495522147   119.76790467   251.06232100
 O     48  47   5     5.128021784771   129.53115440   331.09570503
 H     77  48  47     1.836148778145   126.59016185    42.87198769
 H     77  48  47     1.777749251774    73.85884350   137.24247439
 O     40  38  24     3.300968071802   157.21270216   319.49492118
 H     80  40  38     1.806048350472   128.90653496   318.78948652
 H     80  40  38     1.815907842611   120.30075503   158.76357508
 O     29  18  17     5.397277508055    72.97418637   261.10125814
 H     83  29  18     1.729796302233     6.57581614   174.80258906
 H     83  29  18     1.815121054080    99.34577409   277.80851244
 O     28  26  21     4.551612427032   131.10338220   294.14419584
 H     86  28  26     1.784866090971    69.77151157   329.02542725
 H     86  28  26     1.898116787368    57.35361450   193.16037746
 O     51  50   9     3.349616200027   167.34857171   211.58302642
 H     89  51  50     1.850581314591    96.88881830   300.78304686
 H     89  51  50     1.838966672776   100.21827379   193.05116475
 O     17   3   1     5.848175740811   148.73882835    95.80737848
 H     92  17   3     1.871210596494     6.64712811    87.92538379
 H     92  17   3     1.764340454541   111.88494530    52.46690265
 O     74  19  17     5.047160992188    85.07813228     5.76121185
 H     95  74  19     1.809702623148    15.23947810   280.95335188
 H     95  74  19     1.876546578067    98.05417053   167.03519611
 O     31  29  18     3.895220196904   151.01185737   146.68466041
 H     98  31  29     1.764138040675   133.26309933   255.58020190
 H     98  31  29     1.817873324128   120.62781897   102.18352410
 O     99  98  31     3.475760697390   147.32954108   233.60208516
 H    101  99  98     1.882341774309   115.71355589   359.32627737
 H    101  99  98     1.805158354790   115.33029232   230.12755498
 Q     41  17   3     5.079287163561    89.68345502   209.31123580
 Q    104  41  17     2.987321724924   137.33273455   100.01838095
 Q    104  41  17     1.599360422199   120.51549555    79.01490834
 Q     63  62  33     8.140246202999   176.49192454   317.47557734
 Q    107  63  62     2.977263374062    69.20086309    17.75766693
 Q    108 107  63     1.623405638645    24.10910006   338.30876284
 Q     33  32  16     8.690275006304    97.26422233   187.10152358
 Q    110  33  32     3.045509278275   125.86570134   216.43409848
 Q    111 110  33     1.640582697064    24.06791665   210.30661623
 Q     55  53  14    13.744286194177   113.95768550   177.53781630
 Q    113  55  53     3.023207469860    94.66041750   330.30842107
 Q    113  55  53     1.612812340267    76.14550993   341.45189241
 Q     39  38  24     6.704401047688    91.48518941   140.65373540
 Q    116  39  38     2.836037620861    80.04785560   155.61249036
 Q    117 116  39     1.572679090878    26.51564680   198.84972945
 Q     90  89  51    12.895535999412   108.87705289   112.16531391
 Q    119  90  89     3.081702434036    41.23959040   182.69112988
 Q    120 119  90     1.659304374732    22.48142201    65.56952501
 Q     94  92  17     8.280796306228   140.46226856   322.55414327
 Q    122  94  92     2.984152215360    99.97632804    76.93992605
 Q    122  94  92     1.618007308316    77.27883161    80.61550342
 Q    122  94  92     3.897328223377    78.74418557   290.74592970
 Q    125 122  94     2.725991355401   143.25427691   103.29066826
 Q    125 122  94     1.542877777561   119.87356807   126.78602722
 Q     85  83  29    11.160684790748   140.76457684   228.37433559
 Q    128  85  83     2.923522984150    43.73075935    25.78951424
 Q    128  85  83     1.604153776606    67.63569285    18.98214706
 Q     47   5   4     7.858466514825   177.28673116   184.17977065
 Q    131  47  48     2.838743554082   138.58631407   327.89408249
 Q    132 131  47     1.533009388481    26.23505861   121.46194873
 Q     86  28  26     3.497423118405    87.91734384    54.42275879
 Q    134  86  28     2.868464841470   154.09353706    65.68095590
 Q    134  86  28     1.576081443793   175.58526111   353.75555680
 Q    104  41  17     8.975801290228    78.24464027   181.02362715
 Q    137 104  41     2.853173576502    65.55029358   351.91009065
 Q    138 137 104     1.594216692214    27.69550351   135.29374833
 Q     65  35  25     7.980754447128   151.00072816   104.55563696
 Q    140  65  35     2.865537740443    44.47786944   160.69292008
 Q    140  65  35     1.567561715215    53.01857518   191.85963035
 Q    107  63  62     5.727117393931   132.50291643   298.15371507
 Q    143 107  63     2.971680718941    92.72283950   226.04233696
 Q    143 107  63     1.603597145972    69.86243485   233.92568011
 Q     60  59  26     8.450288165000   176.46313867    67.67058951
 Q    146  60  59     3.053238415229    53.78518887   158.07782788
 Q    146  60  59     1.637205327635    51.01682811   187.55832554
 Q    135 134  86     5.066933363810   124.38755736    24.12087985
 Q    149 135 134     3.028636195145    80.43587975   309.69413885
 Q    149 135 134     1.636769030404    57.23394806   306.69138585
 Q    127 125 122     4.182873687738   126.42236299    24.94765006
 Q    152 127 125     2.812709919910   148.69681059   294.88504466
 Q    152 127 125     1.553028398733   165.83633480   236.23643609
 Q    147 146  60     3.867249621994   161.55424889   279.92727995
 Q    155 147 146     2.996810140715    98.41618834   356.69649179
 Q    156 155 147     1.625054603660    23.19525166   316.63064665
 Q    100  98  31     5.001495001137   150.23769275   266.25356356
 Q    158 100  98     2.925659817181    49.16182429   282.17472014
 Q    159 158 100     1.567219962721    21.46727921   303.89039144
 Q     81  80  40     6.074021929560   105.55746866   246.06166896
 Q    161  81  80     3.132046483337    79.31861752   291.27731211
 Q    161  81  80     1.670458045735    98.16844469   282.78623242
 Q    129 128  85     8.017362171100   125.52374461   139.50144871
 Q    164 129 128     2.931025543500    73.45857903   147.16734145
 Q    164 129 128     1.584442677234    94.59216399   159.26526437
 Q     43  41  17     4.691889740501   164.16776898    99.67496502
 Q    167  43  41     2.938083574209    69.31423840   115.24351282
 Q    168 167  43     1.584329981713    26.33695837    40.24188701
 Q    131  47  48     4.543642048977    40.73398685   144.32767481
 Q    170 131  47     2.913918482136    78.40316899    25.27795818
 Q    171 170 131     1.556703123536    25.67744184    26.79491608
 Q    133 132 131     3.918665080069   107.70524278   113.61836999
 Q    173 133 132     2.850042830089   143.61008606   160.68697057
 Q    174 173 133     1.553832987381    23.65588206   153.18681672
 Q    115 113  55     3.942514034847    89.80049405    38.97064818
 Q    176 115 113     2.898990176666   109.68888886   146.16313346
 Q    177 176 115     1.587032465522    24.41957195   163.49544462
 Q     44  14  13     6.107792487699   138.67359573   233.65322583
 Q    179  44  14     2.810423679814   146.23864987   101.74846512
 Q    180 179  44     1.511544672913    24.69384642   286.99618942
 Q     70  68  30     6.983580021467    93.65097719    68.69666536
 Q    182  70  68     2.952874713166    50.61340727   103.78818037
 Q    182  70  68     1.592872117874    33.93321197   128.12727768
 Q     59  26  21     3.530603206903   131.45194821    89.07537470
 Q    185  59  26     3.011372130540   162.24859071    34.69521919
 Q    185  59  26     1.589618034561   160.93475563   322.83967644
 Q    110  33  32     4.629096219163    54.92763464     8.87719785
 Q    188 110  33     2.986245664953    59.17452350   329.51512998
 Q    188 110  33     1.612037189246    40.60889744   346.81538558
 Q     95  74  19     3.830647806998   118.67647188   285.79885656
 Q    191  95  74     2.804126908314   132.58146742   222.10888399
 Q    191  95  74     1.569838163866   153.18713636   254.40303587
 Q    167  43  41     6.058362959592   110.67068748    29.28021959
 Q    194 167  43     2.861796665162    74.38562776    39.20963110
 Q    195 194 167     1.532193864943    25.27835966   325.10018403
 Q     83  29  18     5.917800416926   106.39937119   181.62052498
 Q    197  83  29     2.869522844832    20.12861515   227.02091625
 Q    198 197  83     1.560483620186    24.93948726   199.51209312
 Q     92  17   3     6.003800004683   129.28191826   265.79112824
 Q    200  92  17     2.743489276087    21.89330690   131.72484189
 Q    200  92  17     1.532543428170    48.78985775   139.97818804
 Q     88  86  28     6.171134984714    85.47994713   149.82663274
 Q    203  88  86     2.938326652192    92.52274359   231.08754536
 Q    203  88  86     1.595112445448   104.33960627   209.15205807
 Q    180 179  44     8.434150687688   123.16862544   316.07674518
 Q    206 180 179     2.827651715520    32.14326373    75.51363998
 Q    207 206 180     1.542993500627    25.62593504   263.51853875
 Q    117 116  39     6.963890796703   151.88630223   140.53458439
 Q    209 117 116     3.088127055660   124.95534334   287.52666030
 Q    209 117 116     1.641453148218   113.89903376   264.78058442
 Q     57  56  27     4.598872866323   177.86522329   173.45906219
 Q    212  57  56     3.005377572535    68.47288671   272.05088215
 Q    213 212  57     1.625713721352    22.72216754   310.15506078
 Q    200  92  17     4.096392776931   135.68480599   303.19992192
 Q    215 200  92     3.000501894956    72.98804151   108.11159865
 Q    216 215 200     1.606378370348    23.51865179   309.25520170
 Q    155 147 146     4.721555528549   147.75958699    97.01704500
 Q    218 155 147     3.100302917535    94.76063927   159.87233313
 Q    218 155 147     1.622305397489    89.07573269   139.64916562
 Q    170 131  47     6.095765604663   123.52665164   154.65157477
 Q    221 170 131     2.966448723816   115.88578531   158.71766059
 Q    221 170 131     1.623515621751    94.78551336   143.84342426
 Q    148 146  60     6.645847373369    93.20599692   121.68141271
 Q    224 148 146     2.951544126209    10.89468405   237.25728850
 Q    225 224 148     1.584329981713    23.16495148   204.92949023
 Q    122  94  92     4.603374413731    84.15000228   202.50833815
 Q    227 122  94     3.107665974763    65.24304556    36.74499837
 Q    228 227 122     1.676007046477    22.67355894    78.75882996
 Q    179  44  14     5.294539162915   103.27447466   285.50743973
 Q    230 179  44     3.057562869378   125.82281913   112.22355023
 Q    231 230 179     1.632290260021    22.18625456   142.93195794
 Q    211 209 117     3.707477006988    91.89321894   223.71988745
 Q    233 211 209     2.833077016618   135.02170822   134.23461893
 Q    233 211 209     1.527057744285   160.84344303   141.27328411
 Q     64  62  33     6.187056866832   131.78949741     7.10972019
 Q    236  64  62     2.838680654698   146.19126890   147.34223817
 Q    237 236  64     1.567219962721    27.04221554   291.22005984
 Q    213 212  57     4.307124893427   146.56586270   289.28766311
 Q    239 213 212     2.854299804575    65.15809790   221.45417411
 Q    240 239 213     1.577666697460    26.16375859   293.61481565
 Q    103 101  99     7.751425334482   133.47805632   184.67503054
 Q    242 103 101     3.055576718015    88.31522151   232.69071037
 Q    243 242 103     1.654994485960    23.34151307   348.91486416
 Q    165 164 129     7.840222991902   106.34641209   275.15731129
 Q    245 165 164     2.960845677813    47.71447352   263.41008443
 Q    245 165 164     1.617345050027    69.13844539   248.35515407
 Q     48  47   5     4.551455510050   132.09880160   250.89740679
 Q    248  48  47     2.856800944036   127.89653975   352.51699784
 Q    249 248  48     1.561513076232    25.27522209   214.19617079
 Q    106 104  41     4.646805439211    97.32108563   273.48666826
 Q    251 106 104     2.768561651496   100.87040659   211.35360705
 Q    252 251 106     1.531611082272    27.65175019   182.27567922
 Q    244 243 242     4.485065034454    95.77910980    94.89554390
 Q    254 244 243     2.846595032070   120.81790776    21.15307276
 Q    255 254 244     1.576761033380    26.07023854   260.60403054
 Q    183 182  70     4.108231583920   117.73443519   233.54500094
 Q    257 183 182     3.077005730668    83.07989675   157.41391917
 Q    258 257 183     1.638077573476    21.86657177    81.23971087
 Q     56  27  26     3.725397492438   101.78858976   295.13039286
 Q    260  56  27     2.934921728387   121.69848153   302.66629816
 Q    261 260  56     1.556588419699    24.17548748   136.97144172
 Q    150 149 135     7.797519312814   127.47699302   124.79073746
 Q    263 150 149     2.829608546310    48.89399346    98.97541241
 Q    264 263 150     1.573814025781    27.07327938   252.20076912
 Q    166 164 129     3.867341962095   104.33704577   233.35275506
 Q    266 166 164     2.829608546310   143.03684224   335.81480803
 Q    267 266 166     1.550496973417    25.05089233   168.31679601
 Q    201 200  92     5.858852000653   105.70663827   106.41587655
 Q    269 201 200     2.933643863108    57.38504187   276.64730432
 Q    269 201 200     1.593320435394    79.53292699   283.40807738
 Q    174 173 133     5.014757806638   133.92258187   279.56881895
 Q    272 174 173     2.891280984900    63.98358279   128.38247342
 Q    272 174 173     1.579363417826    39.02879280   135.01141601
 Q    149 135 134     4.823690217695   112.97210447    83.18620317
 Q    275 149 135     2.685406557815    76.29673712   135.29991136
 Q    276 275 149     1.516851044133    29.29305184    18.31606741
 Q    112 111 110     6.160536180045   134.77821006   156.16639125
 Q    278 112 111     2.841761087279    31.03114316    11.19827821
 Q    279 278 112     1.547846056750    25.38595102   177.94670381
 Q    129 128  85     4.115136289166   172.21657334    56.13361211
 Q    281 129 130     3.092114011392    77.51351840   124.44607221
 Q    282 281 129     1.662207232306    22.90373563   330.39080815
 Q    221 170 131     4.302354890252   103.23586595   289.90057085
 Q    284 221 170     3.038054351114    65.68663911   134.53301001
 Q    284 221 170     1.645472995154    54.80850147   110.33317643
 Q     69  68  30     4.537743612888   120.66416671   159.90776919
 Q    287  69  68     3.062114466528    62.64389860   206.24664144
 Q    287  69  68     1.640582697064    53.41166526   181.77233658
 Q    216 215 200     4.130597256325   149.40901912    36.65726815
 Q    290 216 215     2.835722809886    88.70900390   299.92753088
 Q    290 216 215     1.553947894609   106.36051149   281.98514372
 Q    252 251 106     4.293464430229   117.40328437     3.70735005
 Q    293 252 251     2.710686824120    85.70632126   227.21978621
 Q    293 252 251     1.525653983230    62.59072272   209.34232747
 Q    148 146  60     3.430360466585    87.35413031     3.81894872
 Q    296 148 146     3.044453784722   177.44884975   336.77273993
 Q    296 148 146     1.631962062519   158.06744590   221.35819872
 Q     54  53  14     4.305341945615   133.34459403   234.16164440
 Q    299  54  53     2.885841361347    87.15810874   102.80824704
 Q    299  54  53     1.578119334594    83.51762614   127.05378808
 Q    152 127 125     7.031051080733    93.76508390    79.16903250
 Q    302 152 127     2.686736032899   145.10715777   143.39741927
 Q    303 302 152     1.515202164492    28.77636045    13.22602721
 Q    133 132 131     5.422229892071   121.97134542   195.11064637
 Q    305 133 132     2.963256888504   104.67307817   256.39370365
 Q    305 133 132     1.567219962721   126.98795914   255.30157500
 Q    204 203  88     7.217022199419   127.22936336   282.84163948
 Q    308 204 203     2.891095711695    92.82925196   200.98799098
 Q    309 308 204     1.602706134848    26.48093827   200.11841944
 Q    235 233 211     3.574480796840    94.71336995    92.47675796
 Q    311 235 233     2.971380279078   146.48736585    13.56792897
 Q    312 311 235     1.596566972583    25.03990420   238.45047303
 Q    252 251 106     6.120145841107   126.49523452   200.89538640
 Q    314 252 251     3.032348085423    61.44653199   199.32422566
 Q    314 252 251     1.613808415919    67.88098604   175.10806554
 Q    166 164 129     3.703766806632   107.73206520    59.85361317
 Q    317 166 164     2.820000769408   158.16158906   353.67785101
 Q    317 166 164     1.568586525947   156.48739378   281.92977142
 Q    278 112 111     3.909176110210   106.29587562   148.77570163
 Q    320 278 112     3.001632330062    95.30500886    18.54349405
 Q    321 320 278     1.609043823017    23.59503315    58.23528421
 Q    161  81  80     6.677582001719   140.20170587   155.92990644
 Q    323 161  81     2.901760471900    70.26626599    60.70321974
 Q    324 323 161     1.546576620814    25.59392743   131.22390797
 Q    208 207 206     4.408249500122   114.01245097   153.71514811
 Q    326 208 207     2.878221024360   140.65069471   300.73825493
 Q    327 326 208     1.585794398803    25.46005784   243.86088331
 Q    108 107  63     4.782388734743   150.23397837   143.07813336
 Q    329 108 107     2.803490084354    64.48362831   303.77646790
 Q    330 329 108     1.543803319203    25.31376063    41.07683314
 Q    275 149 135     4.985332497905    70.79821345   334.71995421
 Q    332 275 149     2.883117700940    78.54419848   326.60244419
 Q    333 332 275     1.570747819550    25.71063214   235.37997658
 Q    314 252 251     3.685111321828    90.08709223   324.80920590
 Q    335 314 252     2.969095942609    64.93535108    31.14486457
 Q    335 314 252     1.608044796022    73.52502555    54.12726624
 Q    114 113  55     4.502507980080   152.80542080   282.60403535
 Q    338 114 113     2.944882173447    54.96208868   120.37405232
 Q    338 114 113     1.556244257462    42.92001566   148.24759989
 Q    216 215 200     4.862071078084    88.21572220   190.61327655
 Q    341 216 215     3.017591471627   161.22100296     1.44288535
 Q    342 341 216     1.595000503805    20.48071367    10.96429347
 Q    323 161  81     4.398598903245    89.74155855   234.99006613
 Q    344 323 161     2.885593862088    58.04527248    40.94977614
 Q    345 344 323     1.586244716688    24.63487588    51.39603325
 Q    287  69  68     4.581173232854    86.59940207    22.84443479
 Q    347 287  69     2.822026177593   158.85448716   162.22804709
 Q    347 287  69     1.568586525947   169.21023962    57.36749763
 Q    220 218 155     3.651477080902    91.21934518   311.69585575
 Q    350 220 218     2.801451274878   160.15372675   169.41778460
 Q    351 350 220     1.522490788616    27.51265814   215.40001195
 Q    283 282 281     3.554393515924    79.54222984   234.72027449
 Q    353 283 282     2.975343642502   145.17644269    36.65300435
 Q    353 283 282     1.626701897143   169.46208355    19.22413298
 Q    125 122  94     4.128781324016    71.15068393   210.42995566
 Q    356 125 122     3.017413954064   146.18155578    17.71476284
 Q    357 356 125     1.620873967464    23.32990185   227.01087806
 Q    349 347 348     5.956055844678   115.17773208   245.63323984
 Q    359 349 347     2.839246698991    24.63691151   315.61324126
 Q    359 349 347     1.566536234063    50.77023277   320.36082119
 Q    118 117 116     4.990916621874    84.69812068    84.08328924
 Q    362 118 117     2.867780043065   108.22798617   157.12418367
 Q    362 118 117     1.554407438577   132.45072501   169.54633494
 Q    137 104  41     6.852648299171    71.30329096   266.47306433
 Q    365 137 104     2.860798218847    31.51260954   338.61511349
 Q    366 365 137     1.574040914563    26.45794585   255.14235953
 Q    204 203  88     4.586159375735   137.13132593   133.47786274
 Q    368 204 203     3.109848526403    76.82942171   281.70192820
 Q    369 368 204     1.674728139731    22.55274184   319.57959363
 Q    366 365 137     4.129300243307    82.41580641    80.39263072
 Q    371 366 365     3.051132410553    89.70768087   148.90621638
 Q    371 366 365     1.639820673276    70.78028656   161.17494585
 Q    338 114 113     4.874797546465    74.73132399    29.56219179
 Q    374 338 114     2.983434123054    84.38896478   357.91833033
 Q    374 338 114     1.608044796022   103.93958848   347.55180289
 Q    159 158 100     4.384734769614    76.53771783   141.77028949
 Q    377 159 158     2.896340529963    72.96552524   208.36838039
 Q    378 377 159     1.586582371224    24.88873759   258.98209371
 Q    218 155 147     4.037164491709   160.20155787    79.94449972
 Q    380 218 155     2.832446701569    89.53656730   217.79666964
 Q    380 218 155     1.564825605408   105.50460481   237.83180110
 Q    361 359 349     3.846973745412   100.82007600   147.19385361
 Q    383 361 359     2.954990321248   145.68982646   331.28100661
 Q    384 383 361     1.604710214160    24.34435140   254.17512035
 Q    136 134 135     3.926676298259   103.36513219   171.66788259
 Q    386 136 134     3.011727867439   127.26922413   291.07462015
 Q    387 386 136     1.612701627218    23.16997048   222.56792888
 Q    324 323 161     4.950216871787   151.75247728    30.92670757
 Q    389 324 323     2.908521196374    73.42428351   359.18658138
 Q    390 389 324     1.599695308349    25.10699045    90.53101374
 Q    324 323 161     4.695351533938   105.26945005   190.92122715
 Q    392 324 323     2.690786874900   129.50834329   196.67226651
 Q    393 392 324     1.493361980846    30.06000608   321.35105252
 Q    263 150 149     3.835445813635   121.83743346   286.24053273
 Q    395 263 150     2.824050133155    90.01700101   284.50805160
 Q    396 395 263     1.523780290189    26.33120496   332.97570122
 Q    107  63  62     5.501018417895   136.31916618    62.58815288
 Q    398 107  63     2.859736987678    45.85789705   187.17793909
 Q    398 107  63     1.554981677556    53.60152606   156.57449437
 Q    334 333 332     4.127959568395   113.39307054   183.27644381
 Q    401 334 333     2.898374195915   142.10779934   143.67081944
 Q    401 334 333     1.563569954941   162.47356562   177.57514425
 Q    398 107  63     4.317724413163   131.84804787   270.76790070
 Q    404 398 107     3.026985005072    70.44011409    65.92634152
 Q    404 398 107     1.619220745023    66.41578098    88.97712491
 Q    353 283 282     3.481765914647   101.48798985   143.66240644
 Q    407 353 283     3.077585958414   119.03858699   289.20049437
 Q    407 353 283     1.657258575108   134.07198223   309.99901685
 Q    222 221 170     4.579613949884   149.64141007   197.60926851
 Q    410 222 221     2.892330642217    72.23863951   280.14377583
 Q    410 222 221     1.544265882005    60.19692899   257.21943799
 Q    142 140  65     4.348998497469    97.85189114    63.82561311
 Q    413 142 140     2.926392086461   138.64592497   124.95192330
 Q    414 413 142     1.577553517884    22.67966411   192.39721922
 Q    123 122  94     4.307788127491   119.12720223   164.04803062
 Q    416 123 122     2.833392121560    69.78937866   123.88918262
 Q    416 123 122     1.540561490746    52.84944226   143.71535858
 Q    286 284 221     3.936939524196   105.33662260   235.39123105
 Q    419 286 284     2.951665113445   124.49080033   120.83974005
 Q    420 419 286     1.591975104080    24.47588269   194.64941337
 Q    243 242 103     4.493973766743   163.37384766    28.17498108
 Q    422 243 242     2.850042830089    90.32269491   204.81130890
 Q    423 422 243     1.583879119444    28.16554095   297.34073784
 Q    304 303 302     3.705116400266   131.76370972   209.50721732
 Q    425 304 303     3.051483512268   148.13869959   187.80725245
 Q    426 425 304     1.641344367069    22.89922966   155.22194780
 Q    410 222 221     4.512411188292   106.55633818    38.17928735
 Q    428 410 222     2.632694397220    82.45690253   160.76774531
 Q    428 410 222     1.484367548613    62.68855850   137.96598818
 Q     74  19  17     4.016635013297   146.37702399    64.42872572
 Q    431  74  19     2.801068832892   133.42719560    82.60133185
 Q    431  74  19     1.528927420827   155.74571000    50.40436212
 Q    382 380 218     3.554694910250   109.88462646    77.72860699
 Q    434 382 380     2.965244661290   131.69666218   253.93183926
 Q    435 434 382     1.606711793751    25.79502094   180.05157508
 Q    424 423 422     4.180696097156   129.44153747   169.29188358
 Q    437 424 423     2.851546017340   121.65551484   215.29099771
 Q    438 437 424     1.562998871261    27.48584341   137.01972403
 Q    429 428 410     3.555749589210   106.91946920   274.34497939
 Q    440 429 428     2.988875349833   124.25140912   231.37657270
 Q    440 429 428     1.631524363152   128.82104911   201.32706566
 Q    207 206 180     3.833722948955   117.08800029   198.28473415
 Q    443 207 206     3.119250442157   145.27912698    53.50485242
 Q    444 443 207     1.623515621751    20.82078492   199.30426880
 Q    140  65  35     5.369150603096    89.94079034    63.13603439
 Q    446 140  65     2.843708209054   132.88423168    38.58124654
 Q    447 446 140     1.542877777561    26.35723021   333.54039815
 Q    163 161  81     3.898015376833    96.86337317   168.63287107
 Q    449 163 161     2.797879783388   103.00558881   268.41124737
 Q    450 449 163     1.546576620814    25.33274291   194.43366860
 Q    178 177 176     3.426245980414   118.57895428   235.68740690
 Q    452 178 177     3.061181357310   156.68946002   153.29740138
 Q    453 452 178     1.625054603660    20.34782316   244.83263040
 Q    335 314 252     4.315118352884    94.15195121   260.29822309
 Q    455 335 314     2.951725605204    88.59747926   301.26416497
 Q    455 335 314     1.601480185120    66.39156147   294.74019896
 Q    181 180 179     3.462791011745   116.65303318   117.84055620
 Q    458 181 180     2.952088529725   144.46305556   288.03193450
 Q    458 181 180     1.575401561048   166.95297398   298.94244269
 Q    426 425 304     4.229779539732    84.65001224   230.49885444
 Q    461 426 425     2.804126908314   120.75812816   206.55978023
 Q    462 461 426     1.556244257462    26.60762075   269.65606762
 Q    427 426 425     3.943374435456   100.36191947   246.23248159
 Q    464 427 426     2.901883534750   125.76796077   206.10342961
 Q    464 427 426     1.590291839481   149.56437600   213.75008659
 Q    339 338 114     4.556905206556   127.72638936    67.16056798
 Q    467 339 338     2.986664178788   114.50053464   124.64449245
 Q    467 339 338     1.587594903951   105.84395059   145.06740329
 Q    112 111 110     4.363017115397    90.00857544   262.98946919
 Q    470 112 111     2.917837510151   146.53380469    41.34333852
 Q    470 112 111     1.584780715714   153.00005417    92.27189684
 Q    287  69  68     5.919700962312   137.12912868   189.21190692
 Q    473 287  69     2.862732392318    95.00729200   335.94338594
 Q    474 473 287     1.551302874999    25.55903301   239.05777572
 Q    379 378 377     4.991667853805    96.65200023   249.80563682
 Q    476 379 378     2.879523485106    69.42389447   305.03846666
 Q    476 379 378     1.556588419699    92.38646283   309.99739666
 Q    176 115 113     3.975617320088   116.82095047   339.77758380
 Q    479 176 115     2.822975087440    88.41735429    28.24783476
 Q    480 479 176     1.565053797259    26.18789758   263.97949714
 Q    448 447 446     3.896732592367    91.85166639   150.08231783
 Q    482 448 447     3.171194689024   139.66073953   134.12507426
 Q    483 482 448     1.651105967241    22.26537653   193.09810600
 Q     71  28  26     3.811114287195   163.22374609   164.55983963
 Q    485  71  28     3.030227562027   123.04395350   329.84384230
 Q    485  71  28     1.634476559233   145.36325041   340.23081314
 Q     86  28  26     4.493059844582   146.17021230   359.34014107
 Q    488  86  28     2.698671835919   103.71794409   113.18131770
 Q    488  86  28     1.530678168476   132.52409220   113.13342406
 Q    453 452 178     4.342712359645   138.96667962     6.08087088
 Q    491 453 452     2.935712509099    82.08196251   103.03964085
 Q    492 491 453     1.571770552910    23.85963496    74.59641636
 Q    444 443 207     5.089295966876   160.52270073   221.55856634
 Q    494 444 443     2.919550430676    94.03945092   217.23095032
 Q    494 444 443     1.597684938529    76.50881159   200.67394787
 Q     44  14  13     3.717432823868   121.33800857   176.88085277
 Q    497  44  14     2.994485576278   138.11421164   196.10454481
 Q    498 497  44     1.619661769338    23.47970390   242.50025486
 Q    269 201 200     5.040328613220    89.09300107   162.64869229
 Q    500 269 201     2.818227343181    94.38455855   226.21394382
 Q    500 269 201     1.571316086932    72.09617482   241.97027106
 Q    237 236  64     5.074363327735   126.35314355    88.53714548
 Q    503 237 236     2.759841343720    66.21373432     6.39859859
 Q    503 237 236     1.538125635493    47.96360365    30.87819386
 Q     67  65  35     5.079884732962   128.89140949   227.36656172
 Q    506  67  65     2.837736996633    72.50988312   160.38413482
 Q    507 506  67     1.526473000727    24.92817820   347.37647789
 Q    208 207 206     4.939311785959   123.11651906   230.77501188
 Q    509 208 207     2.872943127483   111.72537641   276.88252626
 Q    509 208 207     1.545190592197   135.52377661   273.37661403
 Q    238 237 236     4.283888691579   107.83124959   170.04537077
 Q    512 238 237     2.964040109645   159.07985032     8.08510211
 Q    513 512 238     1.599360422199    22.45991214   116.16167398
 Q    116  39  38     5.534317140194    74.48612479     3.54208946
 Q    515 116  39     2.995737488957    57.00430211   354.12806464
 Q    515 116  39     1.636769030404    36.82424708   333.94498532
 Q    287  69  68     4.718188649461   149.35150315     3.60582631
 Q    518 287  69     2.807881229791    60.91645602   136.74550838
 Q    518 287  69     1.555670484535    36.30943986   119.39010111
 Q    500 269 201     4.045867905763   135.81287414   126.05879999
 Q    521 500 269     2.858737821997   127.07142148    60.88505336
 Q    521 500 269     1.562656120874   138.45755295    91.39174147
 Q    511 509 208     4.341519843386    84.43112848   174.39837348
 Q    524 511 509     2.889798466671   104.12378651   339.62691608
 Q    524 511 509     1.564483255226   125.75912133   349.69046137
 Q    490 488  86     4.097351598971   130.47421454   192.09211211
 Q    527 490 488     2.984271880612   142.82264456    27.01033726
 Q    528 527 490     1.609043823017    22.26416711   117.12435775
 Q    496 494 444     3.433378089710    91.16383673   268.26913191
 Q    530 496 494     2.664446836421   158.52042778   168.64699345
 Q    531 530 496     1.456683473010    30.59047478   167.68604444
 Q    164 129 128     5.203751313830    72.02893477   346.04065134
 Q    533 164 129     2.880453453637    57.14903206   300.93659320
 Q    533 164 129     1.582525761932    46.33478781   269.70626261
 Q     77  48  47     3.130792045328   143.30815447   197.54068040
 Q    536  77  48     2.915388735006   139.25340331   138.52087164
 Q    536  77  48     1.581171246053   150.87879927   178.74728381
 Q    209 117 116     5.399526621845    66.84813340    53.11522573
 Q    539 209 117     2.767077911616    55.42812358   357.66253881
 Q    539 209 117     1.538241716067    38.71447845    25.42664591
 Q    106 104  41     4.153014455398   108.75402821    13.69722265
 Q    542 106 104     2.866596824139   115.95760635   196.09032970
 Q    543 542 106     1.576647788791    26.14752883   199.87596952
 Q    152 127 125     4.526081481416    83.97238013   215.31793015
 Q    545 152 127     2.855175452613   117.06623415   257.72607058
 Q    545 152 127     1.587482432207   141.16147164   271.52244333
 Q    547 545 152     4.278007749793   106.48977713    81.62713749
 Q    548 547 545     2.924927364574   141.69673960   309.66123059
 Q    548 547 545     1.569383138302   138.89777555   349.36240817
 Q    541 539 209     4.002696903325   115.75160267   104.05582475
 Q    551 541 539     2.894552189442   141.71596105   267.97514095
 Q    552 551 541     1.568472691155    24.82050155   241.80779901
 Q    253 252 251     4.325202929576   118.56832060   237.43864302
 Q    554 253 252     2.932791643596   147.09861849   203.26916484
 Q    554 253 252     1.563113104689   162.73420607   154.36378164
 Q    389 324 323     4.164992410122   144.18484483    87.98919309
 Q    557 389 324     2.918449382893    93.69397143   120.64131138
 Q    557 389 324     1.622305397489   101.33539139   145.73626454
 Q    196 195 194     4.144923768582   108.16065208   207.08290148
 Q    560 196 195     3.032348085423   170.91668242   306.51489921
 Q    561 560 196     1.642757960147    23.40111396   119.60625154
 Q    109 108 107     3.724103194266   105.31645762   124.05623833
 Q    563 109 108     2.879151413587   126.03427032   255.71920572
 Q    563 109 108     1.560712446879   149.00527235   236.72382387
 Q    124 122  94     4.427003621513    85.79435368   276.99025966
 Q    566 124 122     3.090958901332   107.09358132   163.76761450
 Q    567 566 124     1.671740219171    22.41091053   157.40709850
 Q    361 359 349     3.702079122722   130.46709389   224.61336036
 Q    569 361 359     2.774359962565   148.22213886   149.54571240
 Q    570 569 361     1.537661225569    26.16443322   176.71536496
 Q    280 279 278     3.932719404428    92.26943100   117.92605765
 Q    572 280 279     2.896956943133   134.95144487    38.24850715
 Q    572 280 279     1.572906143372   153.72286935    68.97405460
 Q    442 440 429     4.291509385845    96.65134950   317.98039162
 Q    575 442 440     2.864727588721   132.31437116   303.51241852
 Q    576 575 442     1.535918437719    25.24990949   169.22772239
 Q     65  35  25     3.845070302603   107.45763318    93.42355579
 Q    578  65  35     2.853736746097   137.51563522    58.53477530
 Q    578  65  35     1.564825605408   162.85269702    65.81095957
 Q    166 164 129     4.201528879883    94.94220453   158.66219265
 Q    581 166 164     2.785407603475   155.82694529   186.38514836
 Q    581 166 164     1.533358765792   156.54459384   254.95496901
 Q    121 120 119     3.727793154263    89.22263731   154.43452293
 Q    584 121 120     2.881569019704   138.30816489   354.15086909
 Q    584 121 120     1.596007695944   157.26454161    30.14586096
 Q    288 287  69     3.982258760519   137.45570019   131.87181418
 Q    587 288 287     2.813408122705    73.49730730   261.18471487
 Q    588 587 288     1.558766349257    26.39777048   315.38649560
 Q    143 107  63     4.765483173664    86.70257601    62.96915249
 Q    590 143 107     2.842766219891    69.12291617   243.78735576
 Q    591 590 143     1.553832987381    24.97215257   353.48924002
 Q    264 263 150     4.527974678347   121.91974929    63.06283301
 Q    593 264 263     2.950091892347    76.55869895   205.20702485
 Q    593 264 263     1.600030124408    50.88183321   208.81375421
 Q    379 378 377     4.414199622671   106.65227344   150.18373075
 Q    596 379 378     2.772879325305   140.47397996   209.37476735
 Q    597 596 379     1.516733326462    26.78026521   180.15063445
 Q    241 240 239     3.785919047404    85.31200664   252.38082150
 Q    599 241 240     2.901945064218   170.11846596   272.84206514
 Q    600 599 241     1.563912505050    25.39254204   170.98910821
 Q    433 431  74     3.664412380066   100.41799663   233.74865778
 Q    602 433 431     2.877662646436   166.40918534    71.05360668
 Q    602 433 431     1.592872117874   158.87842864   166.34288376
 Q    564 563 109     4.452942257478    99.99149590   125.84160899
 Q    605 564 563     2.932791643596    92.39935345   144.90351548
 Q    605 564 563     1.594664631726   103.57116717   123.99891171
 Q    376 374 338     4.085044197619   130.78107829   169.98773509
 Q    608 376 374     2.801260060411   117.81598851   226.15057157
 Q    609 608 376     1.537777341198    26.09732783   169.01464808
 Q    364 362 118     4.001358432495    89.24336137   128.11199017
 Q    611 364 362     2.802216002265   129.78195922   318.46469847
 Q    611 364 362     1.555900019096   155.22361699   305.76800272
 Q    285 284 221     4.657551997133   134.67532509   145.76455035
 Q    614 285 284     2.784381765082    68.71278575   243.00870079
 Q    615 614 285     1.545537215881    27.07539816    34.04024925
 Q    461 426 425     5.485448899331    98.78935311    25.15441626
 Q    617 461 426     3.021848764687    88.38156255   219.58839817
 Q    617 461 426     1.647533429408    75.76522046   240.11783213
 Q    168 167  43     3.783371417565    93.77427327   192.80483564
 Q    620 168 167     2.843770997238   121.19707090   129.45770974
 Q    621 620 168     1.564140830113    25.03064750    76.42711512
 Q    571 570 569     4.397665160338   109.60621612   113.91745936
 Q    623 571 570     2.748496062838   122.81778281   284.57196887
 Q    624 623 571     1.526589967357    26.65304195   214.76603357
 Q    345 344 323     4.521384511913   174.56943335   128.27898542
 Q    626 345 346     2.772428539620    64.38760292   148.99585548
 Q    627 626 345     1.536267153455    26.73414039    45.98555662
 Q     89  51  50     3.467789053587   143.58177682    28.02585638
 Q    629  89  51     2.922240134323   175.22998072   344.46996786
 Q    630 629  89     1.586132149202    23.51072930   216.25033418
 Q    414 413 142     4.578795113757   169.12380398    31.68250070
 Q    632 414 415     2.885593862088    92.60716162   123.81518741
 Q    632 414 415     1.579024219608    70.74989027   136.87126525
 Q    327 326 208     4.248691065141   100.52649407   321.80080004
 Q    635 327 326     2.814867441654   126.50292643   310.42059249
 Q    635 327 326     1.527174666129   152.10878841   302.28169683

---------------------
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 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
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
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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
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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
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Atom 303Q    basis set group =>   4
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Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
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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
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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
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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
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Atom 386Q    basis set group =>   4
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Atom 388Q    basis set group =>   4
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Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
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Atom 394Q    basis set group =>   4
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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
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Atom 402Q    basis set group =>   4
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Atom 404Q    basis set group =>   4
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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
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Atom 431Q    basis set group =>   4
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Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
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Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
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Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
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Atom 448Q    basis set group =>   4
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Atom 451Q    basis set group =>   4
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Atom 456Q    basis set group =>   4
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Atom 464Q    basis set group =>   4
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Atom 468Q    basis set group =>   4
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Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
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Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
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Atom 531Q    basis set group =>   4
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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
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    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 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
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
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    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 final024.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    637
Number of basis functions                   ...   2772
Number of shells                            ...   1108
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            ...   2463
   # of shells in Aux-J                     ...    865
   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 (  0.4 sec) Dimension = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    241031
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    286632
          la=0 lb=0:  63388 shell pairs
          la=1 lb=0:  69406 shell pairs
          la=1 lb=1:  18986 shell pairs
          la=2 lb=0:  35992 shell pairs
          la=2 lb=1:  20485 shell pairs
          la=2 lb=2:   5409 shell pairs
          la=3 lb=0:  14038 shell pairs
          la=3 lb=1:   8214 shell pairs
          la=3 lb=2:   4240 shell pairs
          la=3 lb=3:    873 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5128.699374999761 Eh

SHARK setup successfully completed in   8.3 seconds

Maximum memory used throughout the entire GTOINT-calculation: 341.6 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       .... 2463
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final024.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5128.6993749998 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                        ... 2.034e-06
Time for diagonalization                   ...    1.068 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.234 sec
Total time needed                          ...    2.341 sec

Time for model grid setup =    1.964 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 (   2.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    339.971190690
     EX              =   -294.825810681
     EC              =    -11.612665816
     EX+EC           =   -306.438476497
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.3 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                  ...   438228
Total number of batches                      ...     7036
Average number of points per batch           ...       62
Average number of grid points per atom       ...      688
Time for grid setup =    6.912 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                  ...    55755
Total number of batches                      ...     1101
Average number of points per batch           ...       50
Average number of grid points per atom       ...       88
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                  ...   121632
Total number of batches                      ...     2076
Average number of points per batch           ...       58
Average number of grid points per atom       ...      191
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                  ...   259800
Total number of batches                      ...     4236
Average number of points per batch           ...       61
Average number of grid points per atom       ...      408
UseSFitting                                  ... on

Time for X-Grid setup             =   12.737 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.212 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2695.3840885112   0.000000000000 1.52508073  0.00167875  0.4039714 0.7000
  1  -2696.9334078541  -1.549319342881 1.15023351  0.00125551  0.1576422 0.7000
                               ***Turning on DIIS***
  2  -2697.4282832390  -0.494875384919 0.66023039  0.00091586  0.0365946 0.0000
  3  -2698.3205758446  -0.892292605567 1.05293385  0.00112436  0.0909378 0.0000
  4  -2698.4880058317  -0.167429987122 0.25239396  0.00027661  0.0173391 0.0000
  5  -2698.4934197884  -0.005413956695 0.07302560  0.00008608  0.0050504 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  -2698.49377057  -0.0003507857  0.000177  0.000177  0.018167  0.000020
               *** Restarting incremental Fock matrix formation ***
  7  -2698.49380395  -0.0000333783  0.000097  0.000222  0.015802  0.000047
  8  -2698.49380566  -0.0000017058  0.000103  0.000109  0.005981  0.000010
  9  -2698.49381227  -0.0000066132  0.000016  0.000040  0.002874  0.000009
 10  -2698.49381233  -0.0000000618  0.000016  0.000012  0.002233  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  11 CYCLES          *
               *****************************************************

Old exchange energy                            =    -59.951736421 Eh
New exchange energy                            =    -59.951880628 Eh
Exchange energy change after final integration =     -0.000144207 Eh
Total energy after final integration           =  -2698.493956671 Eh
Final COS-X integration done in                =    82.417 sec

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

Total Energy       :        -2698.49395667 Eh          -73429.75366 eV

Components:
Nuclear Repulsion  :         5128.69937500 Eh          139559.00504 eV
Electronic Energy  :        -7827.19333167 Eh         -212988.75869 eV
One Electron Energy:       -14051.21458408 Eh         -382352.98728 eV
Two Electron Energy:         6224.02125241 Eh          169364.22859 eV
Max COSX asymmetry :            0.00002019 Eh               0.00055 eV

Virial components:
Potential Energy   :        -5210.72622305 Eh         -141791.06905 eV
Kinetic Energy     :         2512.23226638 Eh           68361.31539 eV
Virial Ratio       :            2.07414191


DFT components:
N(Alpha)           :      170.000374439027 electrons
N(Beta)            :      170.000374439027 electrons
N(Total)           :      340.000748878054 electrons
E(X)               :     -238.765978550344 Eh       
E(C)               :      -13.782528971758 Eh       
E(XC)              :     -252.548507522102 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.3080e-07  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.5511e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7611e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.4606e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    7.8705e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final024.orca.gbw) ****
             **** DENSITY final024.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final024.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final024.orca.gbw) ****
             **** DENSITY final024.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.180424      -521.9259 
   1   2.0000     -19.172535      -521.7112 
   2   2.0000     -19.158454      -521.3280 
   3   2.0000     -19.157984      -521.3152 
   4   2.0000     -19.156875      -521.2851 
   5   2.0000     -19.156476      -521.2742 
   6   2.0000     -19.155190      -521.2392 
   7   2.0000     -19.155050      -521.2354 
   8   2.0000     -19.153973      -521.2061 
   9   2.0000     -19.148969      -521.0699 
  10   2.0000     -19.148786      -521.0650 
  11   2.0000     -19.145207      -520.9676 
  12   2.0000     -19.145168      -520.9665 
  13   2.0000     -19.143343      -520.9168 
  14   2.0000     -19.141879      -520.8770 
  15   2.0000     -19.138694      -520.7903 
  16   2.0000     -19.136858      -520.7404 
  17   2.0000     -19.134822      -520.6850 
  18   2.0000     -19.133612      -520.6520 
  19   2.0000     -19.133387      -520.6459 
  20   2.0000     -19.130082      -520.5560 
  21   2.0000     -19.126097      -520.4476 
  22   2.0000     -19.124196      -520.3958 
  23   2.0000     -19.122651      -520.3538 
  24   2.0000     -19.121265      -520.3161 
  25   2.0000     -19.120822      -520.3040 
  26   2.0000     -19.118916      -520.2522 
  27   2.0000     -19.116893      -520.1971 
  28   2.0000     -19.114308      -520.1268 
  29   2.0000     -19.103573      -519.8346 
  30   2.0000     -19.097211      -519.6615 
  31   2.0000     -10.244401      -278.7643 
  32   2.0000     -10.211882      -277.8794 
  33   2.0000     -10.170629      -276.7569 
  34   2.0000     -10.158316      -276.4218 
  35   2.0000      -1.072004       -29.1707 
  36   2.0000      -1.066007       -29.0075 
  37   2.0000      -1.056699       -28.7542 
  38   2.0000      -1.056469       -28.7480 
  39   2.0000      -1.048527       -28.5319 
  40   2.0000      -1.040764       -28.3206 
  41   2.0000      -1.040589       -28.3159 
  42   2.0000      -1.039848       -28.2957 
  43   2.0000      -1.037254       -28.2251 
  44   2.0000      -1.034278       -28.1441 
  45   2.0000      -1.032395       -28.0929 
  46   2.0000      -1.028524       -27.9876 
  47   2.0000      -1.026786       -27.9403 
  48   2.0000      -1.025587       -27.9076 
  49   2.0000      -1.023018       -27.8377 
  50   2.0000      -1.021742       -27.8030 
  51   2.0000      -1.019415       -27.7397 
  52   2.0000      -1.015706       -27.6388 
  53   2.0000      -1.014466       -27.6050 
  54   2.0000      -1.013439       -27.5771 
  55   2.0000      -1.012587       -27.5539 
  56   2.0000      -1.011459       -27.5232 
  57   2.0000      -1.010079       -27.4856 
  58   2.0000      -1.010013       -27.4838 
  59   2.0000      -1.006171       -27.3793 
  60   2.0000      -1.003759       -27.3137 
  61   2.0000      -0.996969       -27.1289 
  62   2.0000      -0.996165       -27.1070 
  63   2.0000      -0.995002       -27.0754 
  64   2.0000      -0.994684       -27.0667 
  65   2.0000      -0.969235       -26.3742 
  66   2.0000      -0.809658       -22.0319 
  67   2.0000      -0.718620       -19.5546 
  68   2.0000      -0.640701       -17.4344 
  69   2.0000      -0.606147       -16.4941 
  70   2.0000      -0.591623       -16.0989 
  71   2.0000      -0.584543       -15.9062 
  72   2.0000      -0.572025       -15.5656 
  73   2.0000      -0.568121       -15.4594 
  74   2.0000      -0.562613       -15.3095 
  75   2.0000      -0.560451       -15.2506 
  76   2.0000      -0.560138       -15.2421 
  77   2.0000      -0.555552       -15.1173 
  78   2.0000      -0.552631       -15.0379 
  79   2.0000      -0.548272       -14.9192 
  80   2.0000      -0.545840       -14.8531 
  81   2.0000      -0.545006       -14.8304 
  82   2.0000      -0.542451       -14.7608 
  83   2.0000      -0.542174       -14.7533 
  84   2.0000      -0.540124       -14.6975 
  85   2.0000      -0.539353       -14.6765 
  86   2.0000      -0.535492       -14.5715 
  87   2.0000      -0.534209       -14.5366 
  88   2.0000      -0.532048       -14.4778 
  89   2.0000      -0.530498       -14.4356 
  90   2.0000      -0.529235       -14.4012 
  91   2.0000      -0.528972       -14.3941 
  92   2.0000      -0.525793       -14.3075 
  93   2.0000      -0.520697       -14.1689 
  94   2.0000      -0.517705       -14.0875 
  95   2.0000      -0.515534       -14.0284 
  96   2.0000      -0.511984       -13.9318 
  97   2.0000      -0.510967       -13.9041 
  98   2.0000      -0.510088       -13.8802 
  99   2.0000      -0.508822       -13.8457 
 100   2.0000      -0.497469       -13.5368 
 101   2.0000      -0.490783       -13.3549 
 102   2.0000      -0.475456       -12.9378 
 103   2.0000      -0.465590       -12.6694 
 104   2.0000      -0.453124       -12.3301 
 105   2.0000      -0.445283       -12.1168 
 106   2.0000      -0.443619       -12.0715 
 107   2.0000      -0.437946       -11.9171 
 108   2.0000      -0.433797       -11.8042 
 109   2.0000      -0.433263       -11.7897 
 110   2.0000      -0.431904       -11.7527 
 111   2.0000      -0.429927       -11.6989 
 112   2.0000      -0.428637       -11.6638 
 113   2.0000      -0.426057       -11.5936 
 114   2.0000      -0.425780       -11.5861 
 115   2.0000      -0.423576       -11.5261 
 116   2.0000      -0.421175       -11.4607 
 117   2.0000      -0.417493       -11.3606 
 118   2.0000      -0.416219       -11.3259 
 119   2.0000      -0.414752       -11.2860 
 120   2.0000      -0.408910       -11.1270 
 121   2.0000      -0.408687       -11.1209 
 122   2.0000      -0.407251       -11.0819 
 123   2.0000      -0.405162       -11.0250 
 124   2.0000      -0.402034       -10.9399 
 125   2.0000      -0.399396       -10.8681 
 126   2.0000      -0.397796       -10.8246 
 127   2.0000      -0.396777       -10.7968 
 128   2.0000      -0.391538       -10.6543 
 129   2.0000      -0.385698       -10.4954 
 130   2.0000      -0.383613       -10.4386 
 131   2.0000      -0.376159       -10.2358 
 132   2.0000      -0.374463       -10.1896 
 133   2.0000      -0.371700       -10.1145 
 134   2.0000      -0.370240       -10.0748 
 135   2.0000      -0.370110       -10.0712 
 136   2.0000      -0.367478        -9.9996 
 137   2.0000      -0.363467        -9.8904 
 138   2.0000      -0.361183        -9.8283 
 139   2.0000      -0.356226        -9.6934 
 140   2.0000      -0.355239        -9.6666 
 141   2.0000      -0.351268        -9.5585 
 142   2.0000      -0.348921        -9.4946 
 143   2.0000      -0.347624        -9.4593 
 144   2.0000      -0.347254        -9.4493 
 145   2.0000      -0.344490        -9.3740 
 146   2.0000      -0.344044        -9.3619 
 147   2.0000      -0.338808        -9.2194 
 148   2.0000      -0.336950        -9.1689 
 149   2.0000      -0.335739        -9.1359 
 150   2.0000      -0.333066        -9.0632 
 151   2.0000      -0.332069        -9.0361 
 152   2.0000      -0.331232        -9.0133 
 153   2.0000      -0.330559        -8.9950 
 154   2.0000      -0.329566        -8.9680 
 155   2.0000      -0.328178        -8.9302 
 156   2.0000      -0.328113        -8.9284 
 157   2.0000      -0.327895        -8.9225 
 158   2.0000      -0.318928        -8.6785 
 159   2.0000      -0.318145        -8.6572 
 160   2.0000      -0.316885        -8.6229 
 161   2.0000      -0.315714        -8.5910 
 162   2.0000      -0.314418        -8.5558 
 163   2.0000      -0.312734        -8.5099 
 164   2.0000      -0.310052        -8.4370 
 165   2.0000      -0.309138        -8.4121 
 166   2.0000      -0.307687        -8.3726 
 167   2.0000      -0.300094        -8.1660 
 168   2.0000      -0.291570        -7.9340 
 169   2.0000      -0.280886        -7.6433 
 170   0.0000      -0.033125        -0.9014 
 171   0.0000      -0.024714        -0.6725 
 172   0.0000      -0.012066        -0.3283 
 173   0.0000      -0.007162        -0.1949 
 174   0.0000       0.001041         0.0283 
 175   0.0000       0.008382         0.2281 
 176   0.0000       0.012136         0.3302 
 177   0.0000       0.018130         0.4933 
 178   0.0000       0.020587         0.5602 
 179   0.0000       0.024788         0.6745 
 180   0.0000       0.028424         0.7735 
 181   0.0000       0.033852         0.9212 
 182   0.0000       0.039797         1.0829 
 183   0.0000       0.040837         1.1112 
 184   0.0000       0.044051         1.1987 
 185   0.0000       0.047573         1.2945 
 186   0.0000       0.051336         1.3969 
 187   0.0000       0.051664         1.4058 
 188   0.0000       0.058887         1.6024 
 189   0.0000       0.061744         1.6801 
 190   0.0000       0.063087         1.7167 
 191   0.0000       0.067134         1.8268 
 192   0.0000       0.067288         1.8310 
 193   0.0000       0.070478         1.9178 
 194   0.0000       0.071550         1.9470 
 195   0.0000       0.073129         1.9899 
 196   0.0000       0.076853         2.0913 
 197   0.0000       0.078632         2.1397 
 198   0.0000       0.082577         2.2470 
 199   0.0000       0.084376         2.2960 
 200   0.0000       0.088011         2.3949 
 201   0.0000       0.089078         2.4239 
 202   0.0000       0.090435         2.4609 
 203   0.0000       0.091660         2.4942 
 204   0.0000       0.093680         2.5492 
 205   0.0000       0.096618         2.6291 
 206   0.0000       0.099769         2.7149 
 207   0.0000       0.100479         2.7342 
 208   0.0000       0.102822         2.7979 
 209   0.0000       0.104368         2.8400 
 210   0.0000       0.106673         2.9027 
 211   0.0000       0.109111         2.9691 
 212   0.0000       0.110077         2.9954 
 213   0.0000       0.111231         3.0267 
 214   0.0000       0.112597         3.0639 
 215   0.0000       0.115288         3.1372 
 216   0.0000       0.117799         3.2055 
 217   0.0000       0.119316         3.2468 
 218   0.0000       0.120630         3.2825 
 219   0.0000       0.121927         3.3178 
 220   0.0000       0.125286         3.4092 
 221   0.0000       0.126524         3.4429 
 222   0.0000       0.128909         3.5078 
 223   0.0000       0.130995         3.5646 
 224   0.0000       0.131871         3.5884 
 225   0.0000       0.133195         3.6244 
 226   0.0000       0.135102         3.6763 
 227   0.0000       0.135385         3.6840 
 228   0.0000       0.137221         3.7340 
 229   0.0000       0.137771         3.7489 
 230   0.0000       0.140371         3.8197 
 231   0.0000       0.140874         3.8334 
 232   0.0000       0.141551         3.8518 
 233   0.0000       0.143074         3.8932 
 234   0.0000       0.146549         3.9878 
 235   0.0000       0.147942         4.0257 
 236   0.0000       0.148113         4.0303 
 237   0.0000       0.150089         4.0841 
 238   0.0000       0.150338         4.0909 
 239   0.0000       0.151609         4.1255 
 240   0.0000       0.154327         4.1995 
 241   0.0000       0.155178         4.2226 
 242   0.0000       0.156200         4.2504 
 243   0.0000       0.158649         4.3171 
 244   0.0000       0.158961         4.3256 
 245   0.0000       0.161803         4.4029 
 246   0.0000       0.162645         4.4258 
 247   0.0000       0.164518         4.4768 
 248   0.0000       0.165439         4.5018 
 249   0.0000       0.166769         4.5380 
 250   0.0000       0.168308         4.5799 
 251   0.0000       0.170280         4.6336 
 252   0.0000       0.171017         4.6536 
 253   0.0000       0.172258         4.6874 
 254   0.0000       0.173681         4.7261 
 255   0.0000       0.175367         4.7720 
 256   0.0000       0.177701         4.8355 
 257   0.0000       0.178701         4.8627 
 258   0.0000       0.179464         4.8835 
 259   0.0000       0.180506         4.9118 
 260   0.0000       0.182218         4.9584 
 261   0.0000       0.182949         4.9783 
 262   0.0000       0.184644         5.0244 
 263   0.0000       0.186793         5.0829 
 264   0.0000       0.187380         5.0989 
 265   0.0000       0.189399         5.1538 
 266   0.0000       0.189575         5.1586 
 267   0.0000       0.191317         5.2060 
 268   0.0000       0.193493         5.2652 
 269   0.0000       0.194017         5.2795 
 270   0.0000       0.195368         5.3162 
 271   0.0000       0.195906         5.3309 
 272   0.0000       0.197874         5.3844 
 273   0.0000       0.199330         5.4240 
 274   0.0000       0.199544         5.4299 
 275   0.0000       0.202898         5.5211 
 276   0.0000       0.203751         5.5444 
 277   0.0000       0.205729         5.5982 
 278   0.0000       0.206975         5.6321 
 279   0.0000       0.208572         5.6755 
 280   0.0000       0.209929         5.7125 
 281   0.0000       0.211849         5.7647 
 282   0.0000       0.211958         5.7677 
 283   0.0000       0.214691         5.8420 
 284   0.0000       0.215800         5.8722 
 285   0.0000       0.218707         5.9513 
 286   0.0000       0.218980         5.9587 
 287   0.0000       0.219808         5.9813 
 288   0.0000       0.220071         5.9884 
 289   0.0000       0.222055         6.0424 
 290   0.0000       0.223621         6.0850 
 291   0.0000       0.225188         6.1277 
 292   0.0000       0.226009         6.1500 
 293   0.0000       0.229235         6.2378 
 294   0.0000       0.231172         6.2905 
 295   0.0000       0.232687         6.3317 
 296   0.0000       0.233355         6.3499 
 297   0.0000       0.234868         6.3911 
 298   0.0000       0.237288         6.4569 
 299   0.0000       0.238148         6.4803 
 300   0.0000       0.239584         6.5194 
 301   0.0000       0.242608         6.6017 
 302   0.0000       0.243431         6.6241 
 303   0.0000       0.244648         6.6572 
 304   0.0000       0.246527         6.7083 
 305   0.0000       0.247390         6.7318 
 306   0.0000       0.248835         6.7711 
 307   0.0000       0.250231         6.8091 
 308   0.0000       0.252118         6.8605 
 309   0.0000       0.255486         6.9521 
 310   0.0000       0.256025         6.9668 
 311   0.0000       0.257105         6.9962 
 312   0.0000       0.262209         7.1351 
 313   0.0000       0.262751         7.1498 
 314   0.0000       0.263486         7.1698 
 315   0.0000       0.265070         7.2129 
 316   0.0000       0.266596         7.2544 
 317   0.0000       0.269713         7.3393 
 318   0.0000       0.271886         7.3984 
 319   0.0000       0.273112         7.4318 
 320   0.0000       0.275635         7.5004 
 321   0.0000       0.275911         7.5079 
 322   0.0000       0.279337         7.6011 
 323   0.0000       0.280603         7.6356 
 324   0.0000       0.282061         7.6753 
 325   0.0000       0.283270         7.7082 
 326   0.0000       0.284352         7.7376 
 327   0.0000       0.287479         7.8227 
 328   0.0000       0.288304         7.8451 
 329   0.0000       0.290673         7.9096 
 330   0.0000       0.291482         7.9316 
 331   0.0000       0.293285         7.9807 
 332   0.0000       0.294593         8.0163 
 333   0.0000       0.296641         8.0720 
 334   0.0000       0.298036         8.1100 
 335   0.0000       0.299748         8.1566 
 336   0.0000       0.300919         8.1884 
 337   0.0000       0.301276         8.1981 
 338   0.0000       0.304929         8.2975 
 339   0.0000       0.308673         8.3994 
 340   0.0000       0.309821         8.4306 
 341   0.0000       0.310142         8.4394 
 342   0.0000       0.312245         8.4966 
 343   0.0000       0.313931         8.5425 
 344   0.0000       0.315689         8.5903 
 345   0.0000       0.317388         8.6366 
 346   0.0000       0.319183         8.6854 
 347   0.0000       0.322210         8.7678 
 348   0.0000       0.325970         8.8701 
 349   0.0000       0.327936         8.9236 
 350   0.0000       0.329337         8.9617 
 351   0.0000       0.330109         8.9827 
 352   0.0000       0.333279         9.0690 
 353   0.0000       0.335916         9.1407 
 354   0.0000       0.336438         9.1549 
 355   0.0000       0.338989         9.2244 
 356   0.0000       0.341643         9.2966 
 357   0.0000       0.347397         9.4532 
 358   0.0000       0.347842         9.4653 
 359   0.0000       0.349738         9.5169 
 360   0.0000       0.350039         9.5250 
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 1689   0.0000       4.051070       110.2352 
 1690   0.0000       4.053882       110.3117 
 1691   0.0000       4.055222       110.3482 
 1692   0.0000       4.056754       110.3899 
 1693   0.0000       4.061573       110.5210 
 1694   0.0000       4.062909       110.5574 
 1695   0.0000       4.063779       110.5811 
 1696   0.0000       4.064571       110.6026 
 1697   0.0000       4.067745       110.6890 
 1698   0.0000       4.070275       110.7578 
 1699   0.0000       4.071834       110.8002 
 1700   0.0000       4.074197       110.8645 
 1701   0.0000       4.075886       110.9105 
 1702   0.0000       4.080706       111.0416 
 1703   0.0000       4.081476       111.0626 
 1704   0.0000       4.083986       111.1309 
 1705   0.0000       4.084972       111.1577 
 1706   0.0000       4.087081       111.2151 
 1707   0.0000       4.091282       111.3294 
 1708   0.0000       4.093270       111.3835 
 1709   0.0000       4.094028       111.4042 
 1710   0.0000       4.095922       111.4557 
 1711   0.0000       4.099183       111.5444 
 1712   0.0000       4.102877       111.6450 
 1713   0.0000       4.104069       111.6774 
 1714   0.0000       4.107210       111.7629 
 1715   0.0000       4.107732       111.7771 
 1716   0.0000       4.111115       111.8691 
 1717   0.0000       4.114616       111.9644 
 1718   0.0000       4.116272       112.0095 
 1719   0.0000       4.120634       112.1281 
 1720   0.0000       4.123976       112.2191 
 1721   0.0000       4.127015       112.3018 
 1722   0.0000       4.129530       112.3702 
 1723   0.0000       4.130558       112.3982 
 1724   0.0000       4.133555       112.4797 
 1725   0.0000       4.138278       112.6083 
 1726   0.0000       4.142398       112.7204 
 1727   0.0000       4.144300       112.7721 
 1728   0.0000       4.149284       112.9078 
 1729   0.0000       4.149755       112.9206 
 1730   0.0000       4.152272       112.9891 
 1731   0.0000       4.157547       113.1326 
 1732   0.0000       4.160827       113.2219 
 1733   0.0000       4.162143       113.2577 
 1734   0.0000       4.163650       113.2987 
 1735   0.0000       4.164618       113.3250 
 1736   0.0000       4.166660       113.3806 
 1737   0.0000       4.170959       113.4976 
 1738   0.0000       4.172586       113.5419 
 1739   0.0000       4.176554       113.6498 
 1740   0.0000       4.178343       113.6985 
 1741   0.0000       4.180010       113.7438 
 1742   0.0000       4.183759       113.8459 
 1743   0.0000       4.188125       113.9647 
 1744   0.0000       4.191340       114.0521 
 1745   0.0000       4.192385       114.0806 
 1746   0.0000       4.195753       114.1723 
 1747   0.0000       4.196329       114.1879 
 1748   0.0000       4.198650       114.2511 
 1749   0.0000       4.203451       114.3817 
 1750   0.0000       4.206791       114.4726 
 1751   0.0000       4.211090       114.5896 
 1752   0.0000       4.211472       114.6000 
 1753   0.0000       4.216023       114.7238 
 1754   0.0000       4.218506       114.7914 
 1755   0.0000       4.220172       114.8367 
 1756   0.0000       4.223372       114.9238 
 1757   0.0000       4.230077       115.1063 
 1758   0.0000       4.233202       115.1913 
 1759   0.0000       4.237039       115.2957 
 1760   0.0000       4.239165       115.3535 
 1761   0.0000       4.243024       115.4586 
 1762   0.0000       4.247467       115.5795 
 1763   0.0000       4.249671       115.6394 
 1764   0.0000       4.251818       115.6979 
 1765   0.0000       4.254099       115.7599 
 1766   0.0000       4.256639       115.8290 
 1767   0.0000       4.259308       115.9017 
 1768   0.0000       4.261535       115.9623 
 1769   0.0000       4.264360       116.0391 
 1770   0.0000       4.269166       116.1699 
 1771   0.0000       4.270837       116.2154 
 1772   0.0000       4.272846       116.2701 
 1773   0.0000       4.273440       116.2862 
 1774   0.0000       4.275391       116.3393 
 1775   0.0000       4.278955       116.4363 
 1776   0.0000       4.281143       116.4958 
 1777   0.0000       4.283780       116.5676 
 1778   0.0000       4.288057       116.6840 
 1779   0.0000       4.289489       116.7229 
 1780   0.0000       4.290515       116.7509 
 1781   0.0000       4.296169       116.9047 
 1782   0.0000       4.298590       116.9706 
 1783   0.0000       4.305268       117.1523 
 1784   0.0000       4.307555       117.2145 
 1785   0.0000       4.309383       117.2643 
 1786   0.0000       4.312384       117.3459 
 1787   0.0000       4.314923       117.4150 
 1788   0.0000       4.319125       117.5294 
 1789   0.0000       4.321757       117.6010 
 1790   0.0000       4.322781       117.6288 
 1791   0.0000       4.327995       117.7707 
 1792   0.0000       4.330036       117.8263 
 1793   0.0000       4.336137       117.9923 
 1794   0.0000       4.339856       118.0935 
 1795   0.0000       4.341694       118.1435 
 1796   0.0000       4.346799       118.2824 
 1797   0.0000       4.347823       118.3103 
 1798   0.0000       4.353356       118.4608 
 1799   0.0000       4.357573       118.5756 
 1800   0.0000       4.360250       118.6484 
 1801   0.0000       4.363645       118.7408 
 1802   0.0000       4.369857       118.9098 
 1803   0.0000       4.373306       119.0037 
 1804   0.0000       4.375898       119.0742 
 1805   0.0000       4.381871       119.2368 
 1806   0.0000       4.383896       119.2919 
 1807   0.0000       4.390879       119.4819 
 1808   0.0000       4.394808       119.5888 
 1809   0.0000       4.401955       119.7833 
 1810   0.0000       4.405882       119.8901 
 1811   0.0000       4.409332       119.9840 
 1812   0.0000       4.413532       120.0983 
 1813   0.0000       4.421222       120.3076 
 1814   0.0000       4.426017       120.4380 
 1815   0.0000       4.427874       120.4886 
 1816   0.0000       4.429332       120.5282 
 1817   0.0000       4.439498       120.8049 
 1818   0.0000       4.442098       120.8756 
 1819   0.0000       4.445518       120.9687 
 1820   0.0000       4.452119       121.1483 
 1821   0.0000       4.456795       121.2755 
 1822   0.0000       4.457678       121.2996 
 1823   0.0000       4.463072       121.4464 
 1824   0.0000       4.464435       121.4835 
 1825   0.0000       4.468817       121.6027 
 1826   0.0000       4.472212       121.6951 
 1827   0.0000       4.474438       121.7557 
 1828   0.0000       4.482274       121.9689 
 1829   0.0000       4.487320       122.1062 
 1830   0.0000       4.497548       122.3845 
 1831   0.0000       4.505370       122.5973 
 1832   0.0000       4.510989       122.7503 
 1833   0.0000       4.515127       122.8629 
 1834   0.0000       4.518799       122.9628 
 1835   0.0000       4.524213       123.1101 
 1836   0.0000       4.528286       123.2209 
 1837   0.0000       4.535158       123.4079 
 1838   0.0000       4.539068       123.5143 
 1839   0.0000       4.546598       123.7192 
 1840   0.0000       4.555399       123.9587 
 1841   0.0000       4.557821       124.0246 
 1842   0.0000       4.562186       124.1434 
 1843   0.0000       4.570469       124.3688 
 1844   0.0000       4.573837       124.4604 
 1845   0.0000       4.584647       124.7546 
 1846   0.0000       4.588525       124.8601 
 1847   0.0000       4.593087       124.9843 
 1848   0.0000       4.596449       125.0757 
 1849   0.0000       4.601206       125.2052 
 1850   0.0000       4.609054       125.4187 
 1851   0.0000       4.612672       125.5172 
 1852   0.0000       4.618399       125.6730 
 1853   0.0000       4.621249       125.7506 
 1854   0.0000       4.634983       126.1243 
 1855   0.0000       4.635872       126.1485 
 1856   0.0000       4.640368       126.2708 
 1857   0.0000       4.651803       126.5820 
 1858   0.0000       4.656271       126.7036 
 1859   0.0000       4.658666       126.7687 
 1860   0.0000       4.663062       126.8884 
 1861   0.0000       4.668610       127.0393 
 1862   0.0000       4.675146       127.2172 
 1863   0.0000       4.676963       127.2666 
 1864   0.0000       4.681179       127.3814 
 1865   0.0000       4.686060       127.5142 
 1866   0.0000       4.687210       127.5455 
 1867   0.0000       4.690153       127.6256 
 1868   0.0000       4.692261       127.6829 
 1869   0.0000       4.700986       127.9203 
 1870   0.0000       4.701977       127.9473 
 1871   0.0000       4.709624       128.1554 
 1872   0.0000       4.711257       128.1998 
 1873   0.0000       4.715773       128.3227 
 1874   0.0000       4.717667       128.3742 
 1875   0.0000       4.719920       128.4356 
 1876   0.0000       4.723311       128.5278 
 1877   0.0000       4.727759       128.6489 
 1878   0.0000       4.729139       128.6864 
 1879   0.0000       4.731061       128.7387 
 1880   0.0000       4.734007       128.8189 
 1881   0.0000       4.735667       128.8641 
 1882   0.0000       4.741663       129.0272 
 1883   0.0000       4.743920       129.0886 
 1884   0.0000       4.748143       129.2035 
 1885   0.0000       4.749674       129.2452 
 1886   0.0000       4.751837       129.3041 
 1887   0.0000       4.755190       129.3953 
 1888   0.0000       4.757648       129.4622 
 1889   0.0000       4.758930       129.4971 
 1890   0.0000       4.762612       129.5973 
 1891   0.0000       4.764628       129.6521 
 1892   0.0000       4.768065       129.7456 
 1893   0.0000       4.770449       129.8105 
 1894   0.0000       4.772072       129.8547 
 1895   0.0000       4.773714       129.8994 
 1896   0.0000       4.774928       129.9324 
 1897   0.0000       4.780397       130.0812 
 1898   0.0000       4.781379       130.1079 
 1899   0.0000       4.783952       130.1779 
 1900   0.0000       4.786517       130.2478 
 1901   0.0000       4.787628       130.2780 
 1902   0.0000       4.791024       130.3704 
 1903   0.0000       4.792413       130.4082 
 1904   0.0000       4.793997       130.4513 
 1905   0.0000       4.796000       130.5058 
 1906   0.0000       4.798067       130.5621 
 1907   0.0000       4.804155       130.7277 
 1908   0.0000       4.806287       130.7857 
 1909   0.0000       4.807243       130.8117 
 1910   0.0000       4.809773       130.8806 
 1911   0.0000       4.815753       131.0433 
 1912   0.0000       4.818661       131.1224 
 1913   0.0000       4.820522       131.1731 
 1914   0.0000       4.821474       131.1990 
 1915   0.0000       4.824213       131.2735 
 1916   0.0000       4.827826       131.3718 
 1917   0.0000       4.832225       131.4915 
 1918   0.0000       4.834620       131.5567 
 1919   0.0000       4.836982       131.6210 
 1920   0.0000       4.840050       131.7044 
 1921   0.0000       4.842671       131.7758 
 1922   0.0000       4.847662       131.9116 
 1923   0.0000       4.853235       132.0632 
 1924   0.0000       4.856536       132.1531 
 1925   0.0000       4.859491       132.2335 
 1926   0.0000       4.861301       132.2827 
 1927   0.0000       4.866630       132.4277 
 1928   0.0000       4.869413       132.5035 
 1929   0.0000       4.871267       132.5539 
 1930   0.0000       4.874033       132.6292 
 1931   0.0000       4.878324       132.7459 
 1932   0.0000       4.880547       132.8064 
 1933   0.0000       4.882432       132.8577 
 1934   0.0000       4.888121       133.0125 
 1935   0.0000       4.888857       133.0326 
 1936   0.0000       4.890645       133.0812 
 1937   0.0000       4.893584       133.1612 
 1938   0.0000       4.895955       133.2257 
 1939   0.0000       4.896394       133.2377 
 1940   0.0000       4.898915       133.3062 
 1941   0.0000       4.900167       133.3403 
 1942   0.0000       4.903428       133.4291 
 1943   0.0000       4.907796       133.5479 
 1944   0.0000       4.911157       133.6394 
 1945   0.0000       4.911281       133.6427 
 1946   0.0000       4.913199       133.6949 
 1947   0.0000       4.917038       133.7994 
 1948   0.0000       4.918738       133.8457 
 1949   0.0000       4.925497       134.0296 
 1950   0.0000       4.925819       134.0383 
 1951   0.0000       4.932834       134.2292 
 1952   0.0000       4.934835       134.2837 
 1953   0.0000       4.937225       134.3487 
 1954   0.0000       4.941012       134.4518 
 1955   0.0000       4.945907       134.5850 
 1956   0.0000       4.951946       134.7493 
 1957   0.0000       4.955018       134.8329 
 1958   0.0000       4.960594       134.9846 
 1959   0.0000       4.963465       135.0627 
 1960   0.0000       4.964110       135.0803 
 1961   0.0000       4.973818       135.3445 
 1962   0.0000       4.976897       135.4283 
 1963   0.0000       4.978892       135.4825 
 1964   0.0000       4.985463       135.6613 
 1965   0.0000       4.986864       135.6995 
 1966   0.0000       4.988211       135.7361 
 1967   0.0000       4.992330       135.8482 
 1968   0.0000       4.993332       135.8755 
 1969   0.0000       5.000416       136.0682 
 1970   0.0000       5.001892       136.1084 
 1971   0.0000       5.005356       136.2027 
 1972   0.0000       5.009501       136.3155 
 1973   0.0000       5.015741       136.4853 
 1974   0.0000       5.021326       136.6372 
 1975   0.0000       5.021454       136.6407 
 1976   0.0000       5.024799       136.7317 
 1977   0.0000       5.031338       136.9097 
 1978   0.0000       5.037770       137.0847 
 1979   0.0000       5.040338       137.1546 
 1980   0.0000       5.043865       137.2505 
 1981   0.0000       5.044599       137.2705 
 1982   0.0000       5.050970       137.4439 
 1983   0.0000       5.056592       137.5969 
 1984   0.0000       5.058616       137.6519 
 1985   0.0000       5.062966       137.7703 
 1986   0.0000       5.064026       137.7991 
 1987   0.0000       5.069680       137.9530 
 1988   0.0000       5.071923       138.0140 
 1989   0.0000       5.075512       138.1117 
 1990   0.0000       5.079758       138.2272 
 1991   0.0000       5.091904       138.5578 
 1992   0.0000       5.095304       138.6503 
 1993   0.0000       5.099099       138.7535 
 1994   0.0000       5.099331       138.7598 
 1995   0.0000       5.101884       138.8293 
 1996   0.0000       5.116442       139.2255 
 1997   0.0000       5.117601       139.2570 
 1998   0.0000       5.120191       139.3275 
 1999   0.0000       5.126793       139.5071 
 2000   0.0000       5.132242       139.6554 
 2001   0.0000       5.133342       139.6854 
 2002   0.0000       5.140951       139.8924 
 2003   0.0000       5.144977       140.0019 
 2004   0.0000       5.149838       140.1342 
 2005   0.0000       5.150994       140.1657 
 2006   0.0000       5.156355       140.3115 
 2007   0.0000       5.161545       140.4528 
 2008   0.0000       5.165928       140.5721 
 2009   0.0000       5.169142       140.6595 
 2010   0.0000       5.173140       140.7683 
 2011   0.0000       5.178928       140.9258 
 2012   0.0000       5.180008       140.9552 
 2013   0.0000       5.189564       141.2152 
 2014   0.0000       5.191682       141.2729 
 2015   0.0000       5.197759       141.4382 
 2016   0.0000       5.199343       141.4813 
 2017   0.0000       5.206185       141.6675 
 2018   0.0000       5.210103       141.7741 
 2019   0.0000       5.216325       141.9434 
 2020   0.0000       5.219513       142.0302 
 2021   0.0000       5.224046       142.1535 
 2022   0.0000       5.229634       142.3056 
 2023   0.0000       5.235519       142.4657 
 2024   0.0000       5.236098       142.4815 
 2025   0.0000       5.240359       142.5974 
 2026   0.0000       5.246640       142.7683 
 2027   0.0000       5.253355       142.9511 
 2028   0.0000       5.253709       142.9607 
 2029   0.0000       5.260852       143.1550 
 2030   0.0000       5.263011       143.2138 
 2031   0.0000       5.268046       143.3508 
 2032   0.0000       5.273132       143.4892 
 2033   0.0000       5.274444       143.5249 
 2034   0.0000       5.280961       143.7023 
 2035   0.0000       5.288501       143.9074 
 2036   0.0000       5.293937       144.0553 
 2037   0.0000       5.296721       144.1311 
 2038   0.0000       5.299772       144.2141 
 2039   0.0000       5.304824       144.3516 
 2040   0.0000       5.314163       144.6057 
 2041   0.0000       5.316741       144.6759 
 2042   0.0000       5.327125       144.9584 
 2043   0.0000       5.345225       145.4510 
 2044   0.0000       5.347398       145.5101 
 2045   0.0000       5.360411       145.8642 
 2046   0.0000       5.368777       146.0919 
 2047   0.0000       5.378651       146.3605 
 2048   0.0000       5.384387       146.5166 
 2049   0.0000       5.395022       146.8060 
 2050   0.0000       5.402189       147.0010 
 2051   0.0000       5.404437       147.0622 
 2052   0.0000       5.424236       147.6010 
 2053   0.0000       5.428828       147.7259 
 2054   0.0000       5.433722       147.8591 
 2055   0.0000       5.440921       148.0550 
 2056   0.0000       5.454105       148.4137 
 2057   0.0000       5.470077       148.8484 
 2058   0.0000       5.472638       148.9181 
 2059   0.0000       5.479708       149.1104 
 2060   0.0000       5.493427       149.4838 
 2061   0.0000       5.499952       149.6613 
 2062   0.0000       5.509092       149.9100 
 2063   0.0000       5.523108       150.2914 
 2064   0.0000       5.531094       150.5087 
 2065   0.0000       5.541976       150.8048 
 2066   0.0000       5.546836       150.9371 
 2067   0.0000       5.550007       151.0234 
 2068   0.0000       5.559317       151.2767 
 2069   0.0000       5.573708       151.6683 
 2070   0.0000       5.580233       151.8459 
 2071   0.0000       5.584087       151.9507 
 2072   0.0000       5.593100       152.1960 
 2073   0.0000       5.628888       153.1698 
 2074   0.0000       5.635570       153.3516 
 2075   0.0000       5.637016       153.3910 
 2076   0.0000       5.646266       153.6427 
 2077   0.0000       5.653521       153.8401 
 2078   0.0000       5.662163       154.0753 
 2079   0.0000       5.666248       154.1864 
 2080   0.0000       5.670079       154.2907 
 2081   0.0000       5.688030       154.7792 
 2082   0.0000       5.697597       155.0395 
 2083   0.0000       5.703803       155.2084 
 2084   0.0000       5.720598       155.6654 
 2085   0.0000       5.726660       155.8303 
 2086   0.0000       5.734845       156.0531 
 2087   0.0000       5.737931       156.1370 
 2088   0.0000       5.741262       156.2277 
 2089   0.0000       5.751067       156.4945 
 2090   0.0000       5.753182       156.5520 
 2091   0.0000       5.771606       157.0534 
 2092   0.0000       5.779206       157.2602 
 2093   0.0000       5.789103       157.5295 
 2094   0.0000       5.801427       157.8648 
 2095   0.0000       5.809881       158.0949 
 2096   0.0000       5.824583       158.4950 
 2097   0.0000       5.825769       158.5272 
 2098   0.0000       5.833991       158.7510 
 2099   0.0000       5.837207       158.8385 
 2100   0.0000       5.846432       159.0895 
 2101   0.0000       5.861975       159.5124 
 2102   0.0000       5.897266       160.4728 
 2103   0.0000       5.913146       160.9049 
 2104   0.0000       5.920650       161.1091 
 2105   0.0000       5.926436       161.2665 
 2106   0.0000       5.935363       161.5094 
 2107   0.0000       5.939716       161.6279 
 2108   0.0000       5.950432       161.9195 
 2109   0.0000       5.956146       162.0750 
 2110   0.0000       5.970979       162.4786 
 2111   0.0000       5.978481       162.6827 
 2112   0.0000       5.983781       162.8270 
 2113   0.0000       5.986201       162.8928 
 2114   0.0000       5.988167       162.9463 
 2115   0.0000       5.989962       162.9951 
 2116   0.0000       5.998562       163.2292 
 2117   0.0000       6.000531       163.2827 
 2118   0.0000       6.001658       163.3134 
 2119   0.0000       6.008075       163.4880 
 2120   0.0000       6.010530       163.5548 
 2121   0.0000       6.011748       163.5880 
 2122   0.0000       6.013375       163.6322 
 2123   0.0000       6.020024       163.8132 
 2124   0.0000       6.022004       163.8670 
 2125   0.0000       6.024394       163.9321 
 2126   0.0000       6.033257       164.1733 
 2127   0.0000       6.035174       164.2254 
 2128   0.0000       6.035937       164.2462 
 2129   0.0000       6.036623       164.2649 
 2130   0.0000       6.038487       164.3156 
 2131   0.0000       6.043451       164.4507 
 2132   0.0000       6.045246       164.4995 
 2133   0.0000       6.046984       164.5468 
 2134   0.0000       6.048234       164.5808 
 2135   0.0000       6.051485       164.6693 
 2136   0.0000       6.058326       164.8554 
 2137   0.0000       6.060386       164.9115 
 2138   0.0000       6.064603       165.0262 
 2139   0.0000       6.072138       165.2313 
 2140   0.0000       6.075562       165.3244 
 2141   0.0000       6.081066       165.4742 
 2142   0.0000       6.087889       165.6599 
 2143   0.0000       6.090421       165.7288 
 2144   0.0000       6.092508       165.7856 
 2145   0.0000       6.098710       165.9543 
 2146   0.0000       6.103929       166.0964 
 2147   0.0000       6.110593       166.2777 
 2148   0.0000       6.119578       166.5222 
 2149   0.0000       6.126765       166.7178 
 2150   0.0000       6.129480       166.7916 
 2151   0.0000       6.135579       166.9576 
 2152   0.0000       6.138599       167.0398 
 2153   0.0000       6.142559       167.1475 
 2154   0.0000       6.145687       167.2326 
 2155   0.0000       6.150035       167.3510 
 2156   0.0000       6.153549       167.4466 
 2157   0.0000       6.162862       167.7000 
 2158   0.0000       6.165289       167.7660 
 2159   0.0000       6.167057       167.8142 
 2160   0.0000       6.177502       168.0984 
 2161   0.0000       6.188066       168.3858 
 2162   0.0000       6.195373       168.5847 
 2163   0.0000       6.201681       168.7563 
 2164   0.0000       6.210896       169.0071 
 2165   0.0000       6.214156       169.0958 
 2166   0.0000       6.221853       169.3052 
 2167   0.0000       6.229070       169.5016 
 2168   0.0000       6.234925       169.6609 
 2169   0.0000       6.243852       169.9039 
 2170   0.0000       6.247658       170.0074 
 2171   0.0000       6.256176       170.2392 
 2172   0.0000       6.265582       170.4952 
 2173   0.0000       6.267403       170.5447 
 2174   0.0000       6.282435       170.9537 
 2175   0.0000       6.284054       170.9978 
 2176   0.0000       6.292036       171.2150 
 2177   0.0000       6.302298       171.4943 
 2178   0.0000       6.308402       171.6603 
 2179   0.0000       6.312312       171.7667 
 2180   0.0000       6.315768       171.8608 
 2181   0.0000       6.324747       172.1051 
 2182   0.0000       6.327466       172.1791 
 2183   0.0000       6.331899       172.2997 
 2184   0.0000       6.339254       172.4999 
 2185   0.0000       6.343231       172.6081 
 2186   0.0000       6.351738       172.8396 
 2187   0.0000       6.360851       173.0875 
 2188   0.0000       6.366920       173.2527 
 2189   0.0000       6.377171       173.5316 
 2190   0.0000       6.387140       173.8029 
 2191   0.0000       6.404109       174.2647 
 2192   0.0000       6.407736       174.3633 
 2193   0.0000       6.412609       174.4960 
 2194   0.0000       6.417956       174.6415 
 2195   0.0000       6.422622       174.7684 
 2196   0.0000       6.428657       174.9327 
 2197   0.0000       6.443951       175.3488 
 2198   0.0000       6.452352       175.5774 
 2199   0.0000       6.455781       175.6707 
 2200   0.0000       6.464498       175.9079 
 2201   0.0000       6.470168       176.0622 
 2202   0.0000       6.478753       176.2958 
 2203   0.0000       6.481363       176.3668 
 2204   0.0000       6.489590       176.5907 
 2205   0.0000       6.492262       176.6634 
 2206   0.0000       6.497738       176.8124 
 2207   0.0000       6.510054       177.1476 
 2208   0.0000       6.515939       177.3077 
 2209   0.0000       6.523627       177.5169 
 2210   0.0000       6.526064       177.5832 
 2211   0.0000       6.529374       177.6733 
 2212   0.0000       6.531774       177.7386 
 2213   0.0000       6.538752       177.9285 
 2214   0.0000       6.542619       178.0337 
 2215   0.0000       6.547748       178.1733 
 2216   0.0000       6.555404       178.3816 
 2217   0.0000       6.561991       178.5609 
 2218   0.0000       6.565083       178.6450 
 2219   0.0000       6.567354       178.7068 
 2220   0.0000       6.569324       178.7604 
 2221   0.0000       6.569754       178.7721 
 2222   0.0000       6.573136       178.8641 
 2223   0.0000       6.575306       178.9232 
 2224   0.0000       6.576737       178.9621 
 2225   0.0000       6.581049       179.0794 
 2226   0.0000       6.583282       179.1402 
 2227   0.0000       6.587362       179.2512 
 2228   0.0000       6.590327       179.3319 
 2229   0.0000       6.593416       179.4160 
 2230   0.0000       6.594103       179.4347 
 2231   0.0000       6.597431       179.5252 
 2232   0.0000       6.600835       179.6179 
 2233   0.0000       6.603032       179.6776 
 2234   0.0000       6.604282       179.7116 
 2235   0.0000       6.606228       179.7646 
 2236   0.0000       6.606727       179.7782 
 2237   0.0000       6.608129       179.8163 
 2238   0.0000       6.610019       179.8678 
 2239   0.0000       6.616616       180.0473 
 2240   0.0000       6.617436       180.0696 
 2241   0.0000       6.619127       180.1156 
 2242   0.0000       6.622954       180.2197 
 2243   0.0000       6.625564       180.2907 
 2244   0.0000       6.627969       180.3562 
 2245   0.0000       6.630188       180.4166 
 2246   0.0000       6.631844       180.4616 
 2247   0.0000       6.636803       180.5966 
 2248   0.0000       6.637707       180.6212 
 2249   0.0000       6.640251       180.6904 
 2250   0.0000       6.641513       180.7248 
 2251   0.0000       6.642427       180.7496 
 2252   0.0000       6.644017       180.7929 
 2253   0.0000       6.646539       180.8615 
 2254   0.0000       6.647112       180.8771 
 2255   0.0000       6.648748       180.9216 
 2256   0.0000       6.649303       180.9367 
 2257   0.0000       6.649506       180.9423 
 2258   0.0000       6.655099       181.0944 
 2259   0.0000       6.657737       181.1662 
 2260   0.0000       6.658346       181.1828 
 2261   0.0000       6.662193       181.2875 
 2262   0.0000       6.663412       181.3207 
 2263   0.0000       6.666122       181.3944 
 2264   0.0000       6.667174       181.4230 
 2265   0.0000       6.669182       181.4777 
 2266   0.0000       6.670752       181.5204 
 2267   0.0000       6.671493       181.5406 
 2268   0.0000       6.674772       181.6298 
 2269   0.0000       6.676014       181.6636 
 2270   0.0000       6.676855       181.6865 
 2271   0.0000       6.679168       181.7494 
 2272   0.0000       6.679673       181.7631 
 2273   0.0000       6.681466       181.8119 
 2274   0.0000       6.683171       181.8583 
 2275   0.0000       6.683944       181.8794 
 2276   0.0000       6.685635       181.9254 
 2277   0.0000       6.688004       181.9899 
 2278   0.0000       6.691201       182.0768 
 2279   0.0000       6.692178       182.1034 
 2280   0.0000       6.697194       182.2399 
 2281   0.0000       6.699944       182.3147 
 2282   0.0000       6.701282       182.3511 
 2283   0.0000       6.703147       182.4019 
 2284   0.0000       6.705736       182.4723 
 2285   0.0000       6.706558       182.4947 
 2286   0.0000       6.709829       182.5837 
 2287   0.0000       6.711539       182.6303 
 2288   0.0000       6.715829       182.7470 
 2289   0.0000       6.717519       182.7930 
 2290   0.0000       6.718488       182.8193 
 2291   0.0000       6.720510       182.8744 
 2292   0.0000       6.724209       182.9750 
 2293   0.0000       6.727363       183.0609 
 2294   0.0000       6.730238       183.1391 
 2295   0.0000       6.731138       183.1636 
 2296   0.0000       6.733882       183.2383 
 2297   0.0000       6.734039       183.2425 
 2298   0.0000       6.737999       183.3503 
 2299   0.0000       6.738816       183.3725 
 2300   0.0000       6.739311       183.3860 
 2301   0.0000       6.742474       183.4720 
 2302   0.0000       6.744331       183.5226 
 2303   0.0000       6.745877       183.5647 
 2304   0.0000       6.748762       183.6431 
 2305   0.0000       6.749950       183.6755 
 2306   0.0000       6.752336       183.7404 
 2307   0.0000       6.755623       183.8298 
 2308   0.0000       6.758908       183.9192 
 2309   0.0000       6.759544       183.9366 
 2310   0.0000       6.761682       183.9947 
 2311   0.0000       6.763985       184.0574 
 2312   0.0000       6.766767       184.1331 
 2313   0.0000       6.771196       184.2536 
 2314   0.0000       6.772124       184.2789 
 2315   0.0000       6.774125       184.3333 
 2316   0.0000       6.775574       184.3727 
 2317   0.0000       6.778417       184.4501 
 2318   0.0000       6.780107       184.4961 
 2319   0.0000       6.781629       184.5375 
 2320   0.0000       6.783228       184.5810 
 2321   0.0000       6.786254       184.6634 
 2322   0.0000       6.789099       184.7408 
 2323   0.0000       6.790983       184.7920 
 2324   0.0000       6.791542       184.8072 
 2325   0.0000       6.796322       184.9373 
 2326   0.0000       6.796496       184.9421 
 2327   0.0000       6.797923       184.9809 
 2328   0.0000       6.801915       185.0895 
 2329   0.0000       6.805679       185.1919 
 2330   0.0000       6.807285       185.2356 
 2331   0.0000       6.811803       185.3586 
 2332   0.0000       6.814486       185.4316 
 2333   0.0000       6.814872       185.4421 
 2334   0.0000       6.816397       185.4836 
 2335   0.0000       6.822416       185.6474 
 2336   0.0000       6.823605       185.6797 
 2337   0.0000       6.826335       185.7540 
 2338   0.0000       6.829730       185.8464 
 2339   0.0000       6.830118       185.8570 
 2340   0.0000       6.831753       185.9014 
 2341   0.0000       6.834556       185.9777 
 2342   0.0000       6.837493       186.0576 
 2343   0.0000       6.840274       186.1333 
 2344   0.0000       6.841844       186.1760 
 2345   0.0000       6.845214       186.2678 
 2346   0.0000       6.847822       186.3387 
 2347   0.0000       6.850205       186.4036 
 2348   0.0000       6.853320       186.4883 
 2349   0.0000       6.857826       186.6109 
 2350   0.0000       6.863991       186.7787 
 2351   0.0000       6.864814       186.8011 
 2352   0.0000       6.867016       186.8610 
 2353   0.0000       6.869178       186.9198 
 2354   0.0000       6.873294       187.0318 
 2355   0.0000       6.875956       187.1043 
 2356   0.0000       6.876838       187.1283 
 2357   0.0000       6.877336       187.1418 
 2358   0.0000       6.881020       187.2421 
 2359   0.0000       6.883247       187.3027 
 2360   0.0000       6.887048       187.4061 
 2361   0.0000       6.889236       187.4657 
 2362   0.0000       6.895832       187.6451 
 2363   0.0000       6.900597       187.7748 
 2364   0.0000       6.902756       187.8335 
 2365   0.0000       6.905737       187.9147 
 2366   0.0000       6.909111       188.0065 
 2367   0.0000       6.909981       188.0301 
 2368   0.0000       6.912434       188.0969 
 2369   0.0000       6.916401       188.2048 
 2370   0.0000       6.922456       188.3696 
 2371   0.0000       6.925106       188.4417 
 2372   0.0000       6.928745       188.5407 
 2373   0.0000       6.930892       188.5992 
 2374   0.0000       6.937008       188.7656 
 2375   0.0000       6.940554       188.8621 
 2376   0.0000       6.942645       188.9190 
 2377   0.0000       6.947739       189.0576 
 2378   0.0000       6.948284       189.0724 
 2379   0.0000       6.951706       189.1655 
 2380   0.0000       6.953406       189.2118 
 2381   0.0000       6.954459       189.2405 
 2382   0.0000       6.958739       189.3569 
 2383   0.0000       6.963305       189.4812 
 2384   0.0000       6.969604       189.6526 
 2385   0.0000       6.973862       189.7684 
 2386   0.0000       6.978872       189.9047 
 2387   0.0000       6.982295       189.9979 
 2388   0.0000       6.986102       190.1015 
 2389   0.0000       6.993935       190.3146 
 2390   0.0000       6.999839       190.4753 
 2391   0.0000       7.003453       190.5736 
 2392   0.0000       7.009459       190.7371 
 2393   0.0000       7.016408       190.9262 
 2394   0.0000       7.019669       191.0149 
 2395   0.0000       7.023801       191.1274 
 2396   0.0000       7.031168       191.3278 
 2397   0.0000       7.035614       191.4488 
 2398   0.0000       7.040754       191.5886 
 2399   0.0000       7.042370       191.6326 
 2400   0.0000       7.045893       191.7285 
 2401   0.0000       7.057542       192.0455 
 2402   0.0000       7.068174       192.3348 
 2403   0.0000       7.074944       192.5190 
 2404   0.0000       7.088037       192.8753 
 2405   0.0000       7.094928       193.0628 
 2406   0.0000       7.097254       193.1261 
 2407   0.0000       7.100182       193.2058 
 2408   0.0000       7.106183       193.3691 
 2409   0.0000       7.117018       193.6639 
 2410   0.0000       7.119267       193.7251 
 2411   0.0000       7.131654       194.0622 
 2412   0.0000       7.132783       194.0929 
 2413   0.0000       7.137296       194.2157 
 2414   0.0000       7.140689       194.3080 
 2415   0.0000       7.151901       194.6131 
 2416   0.0000       7.159570       194.8218 
 2417   0.0000       7.174270       195.2218 
 2418   0.0000       7.178287       195.3311 
 2419   0.0000       7.188834       195.6181 
 2420   0.0000       7.204501       196.0445 
 2421   0.0000       7.208083       196.1419 
 2422   0.0000       7.211631       196.2385 
 2423   0.0000       7.219909       196.4637 
 2424   0.0000       7.228179       196.6888 
 2425   0.0000       7.241827       197.0601 
 2426   0.0000       7.250107       197.2854 
 2427   0.0000       7.260496       197.5681 
 2428   0.0000       7.264885       197.6876 
 2429   0.0000       7.272044       197.8824 
 2430   0.0000       7.277392       198.0279 
 2431   0.0000       7.280264       198.1060 
 2432   0.0000       7.283914       198.2054 
 2433   0.0000       7.293779       198.4738 
 2434   0.0000       7.299655       198.6337 
 2435   0.0000       7.302030       198.6983 
 2436   0.0000       7.306961       198.8325 
 2437   0.0000       7.310011       198.9155 
 2438   0.0000       7.311139       198.9462 
 2439   0.0000       7.313884       199.0209 
 2440   0.0000       7.318407       199.1440 
 2441   0.0000       7.322038       199.2428 
 2442   0.0000       7.334882       199.5923 
 2443   0.0000       7.337356       199.6596 
 2444   0.0000       7.344003       199.8405 
 2445   0.0000       7.345344       199.8770 
 2446   0.0000       7.354154       200.1167 
 2447   0.0000       7.359617       200.2654 
 2448   0.0000       7.360516       200.2898 
 2449   0.0000       7.364487       200.3979 
 2450   0.0000       7.365433       200.4236 
 2451   0.0000       7.367830       200.4888 
 2452   0.0000       7.377524       200.7526 
 2453   0.0000       7.383952       200.9275 
 2454   0.0000       7.392069       201.1484 
 2455   0.0000       7.395407       201.2393 
 2456   0.0000       7.398800       201.3316 
 2457   0.0000       7.404710       201.4924 
 2458   0.0000       7.405682       201.5189 
 2459   0.0000       7.408128       201.5854 
 2460   0.0000       7.414200       201.7506 
 2461   0.0000       7.416569       201.8151 
 2462   0.0000       7.423648       202.0077 
 2463   0.0000       7.430230       202.1868 
 2464   0.0000       7.431979       202.2344 
 2465   0.0000       7.441906       202.5046 
 2466   0.0000       7.445899       202.6132 
 2467   0.0000       7.453543       202.8212 
 2468   0.0000       7.460910       203.0217 
 2469   0.0000       7.473327       203.3596 
 2470   0.0000       7.479078       203.5161 
 2471   0.0000       7.481684       203.5870 
 2472   0.0000       7.486807       203.7264 
 2473   0.0000       7.497843       204.0267 
 2474   0.0000       7.506414       204.2599 
 2475   0.0000       7.513265       204.4463 
 2476   0.0000       7.524862       204.7619 
 2477   0.0000       7.527561       204.8353 
 2478   0.0000       7.535059       205.0394 
 2479   0.0000       7.541737       205.2211 
 2480   0.0000       7.553357       205.5373 
 2481   0.0000       7.554227       205.5610 
 2482   0.0000       7.558101       205.6664 
 2483   0.0000       7.572680       206.0631 
 2484   0.0000       7.575062       206.1279 
 2485   0.0000       7.588182       206.4849 
 2486   0.0000       7.600595       206.8227 
 2487   0.0000       7.601298       206.8418 
 2488   0.0000       7.614760       207.2082 
 2489   0.0000       7.619583       207.3394 
 2490   0.0000       7.628150       207.5725 
 2491   0.0000       7.637710       207.8327 
 2492   0.0000       7.641818       207.9444 
 2493   0.0000       7.673305       208.8012 
 2494   0.0000       7.711414       209.8382 
 2495   0.0000       7.777683       211.6415 
 2496   0.0000       7.961636       216.6471 
 2497   0.0000       8.054460       219.1730 
 2498   0.0000       8.065295       219.4678 
 2499   0.0000       8.079005       219.8409 
 2500   0.0000       8.098531       220.3722 
 2501   0.0000       8.142052       221.5565 
 2502   0.0000       8.153846       221.8774 
 2503   0.0000       8.181822       222.6387 
 2504   0.0000       8.186055       222.7539 
 2505   0.0000       8.187628       222.7967 
 2506   0.0000       8.190151       222.8653 
 2507   0.0000       8.215034       223.5424 
 2508   0.0000       8.224128       223.7899 
 2509   0.0000       8.231366       223.9869 
 2510   0.0000       8.232186       224.0092 
 2511   0.0000       8.238702       224.1865 
 2512   0.0000       8.278379       225.2662 
 2513   0.0000       8.281807       225.3594 
 2514   0.0000       8.300807       225.8765 
 2515   0.0000       8.319268       226.3788 
 2516   0.0000       8.346468       227.1189 
 2517   0.0000       8.349685       227.2065 
 2518   0.0000       8.358502       227.4464 
 2519   0.0000       8.359222       227.4660 
 2520   0.0000       8.378228       227.9832 
 2521   0.0000       8.385266       228.1747 
 2522   0.0000       8.404952       228.7104 
 2523   0.0000       8.417179       229.0431 
 2524   0.0000       8.431249       229.4260 
 2525   0.0000       8.469452       230.4655 
 2526   0.0000       8.475210       230.6222 
 2527   0.0000      12.757074       347.1376 
 2528   0.0000      12.945405       352.2624 
 2529   0.0000      13.039346       354.8186 
 2530   0.0000      13.231394       360.0445 
 2531   0.0000      13.259937       360.8212 
 2532   0.0000      13.419509       365.1634 
 2533   0.0000      13.424657       365.3035 
 2534   0.0000      13.472518       366.6058 
 2535   0.0000      13.529487       368.1560 
 2536   0.0000      13.544289       368.5588 
 2537   0.0000      13.570466       369.2711 
 2538   0.0000      13.666804       371.8926 
 2539   0.0000      13.785242       375.1155 
 2540   0.0000      13.880268       377.7013 
 2541   0.0000      13.895592       378.1183 
 2542   0.0000      14.008914       381.2019 
 2543   0.0000      14.053036       382.4025 
 2544   0.0000      14.327394       389.8682 
 2545   0.0000      14.364950       390.8902 
 2546   0.0000      14.386039       391.4640 
 2547   0.0000      14.433073       392.7439 
 2548   0.0000      14.477481       393.9523 
 2549   0.0000      14.529881       395.3782 
 2550   0.0000      14.626800       398.0155 
 2551   0.0000      14.880458       404.9179 
 2552   0.0000      14.971384       407.3921 
 2553   0.0000      15.027078       408.9076 
 2554   0.0000      15.070602       410.0919 
 2555   0.0000      15.111143       411.1951 
 2556   0.0000      15.189913       413.3386 
 2557   0.0000      15.337042       417.3421 
 2558   0.0000      16.404174       446.3803 
 2559   0.0000      16.429012       447.0561 
 2560   0.0000      16.891769       459.6484 
 2561   0.0000      17.378943       472.9051 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :    0.140452
   1 H :    0.186889
   2 H :    0.173395
   3 C :   -0.468606
   4 H :    0.082406
   5 H :    0.187313
   6 C :    0.206256
   7 H :    0.073577
   8 H :    0.159990
   9 C :   -0.437864
  10 H :    0.212472
  11 H :    0.196654
  12 O :   -0.574855
  13 H :    0.237731
  14 O :   -0.553280
  15 H :    0.173928
  16 O :   -0.636207
  17 H :    0.292110
  18 H :    0.308454
  19 O :   -0.457266
  20 H :    0.247665
  21 H :    0.256078
  22 O :   -0.501560
  23 H :    0.185125
  24 H :    0.278458
  25 O :   -0.506952
  26 H :    0.260454
  27 H :    0.197355
  28 O :   -0.455758
  29 H :    0.200838
  30 H :    0.257904
  31 O :   -0.430236
  32 H :    0.245191
  33 H :    0.181209
  34 O :   -0.563192
  35 H :    0.282266
  36 H :    0.291688
  37 O :   -0.641257
  38 H :    0.293558
  39 H :    0.316337
  40 O :   -0.560080
  41 H :    0.269489
  42 H :    0.291104
  43 O :   -0.524103
  44 H :    0.298787
  45 H :    0.228832
  46 O :   -0.597253
  47 H :    0.279528
  48 H :    0.345309
  49 O :   -0.766596
  50 H :    0.340004
  51 H :    0.369458
  52 O :   -0.496298
  53 H :    0.263452
  54 H :    0.267023
  55 O :   -0.576733
  56 H :    0.284968
  57 H :    0.274017
  58 O :   -0.578796
  59 H :    0.296789
  60 H :    0.281737
  61 O :   -0.437692
  62 H :    0.214386
  63 H :    0.267738
  64 O :   -0.533362
  65 H :    0.245671
  66 H :    0.274912
  67 O :   -0.582749
  68 H :    0.331326
  69 H :    0.263107
  70 O :   -0.620965
  71 H :    0.351968
  72 H :    0.318588
  73 O :   -0.688359
  74 H :    0.338041
  75 H :    0.327580
  76 O :   -0.626583
  77 H :    0.314906
  78 H :    0.285478
  79 O :   -0.540092
  80 H :    0.306339
  81 H :    0.289782
  82 O :   -0.524587
  83 H :    0.225393
  84 H :    0.284674
  85 O :   -0.610748
  86 H :    0.320033
  87 H :    0.294761
  88 O :   -0.617144
  89 H :    0.324270
  90 H :    0.307241
  91 O :   -0.580840
  92 H :    0.305647
  93 H :    0.270048
  94 O :   -0.553290
  95 H :    0.261680
  96 H :    0.268403
  97 O :   -0.534577
  98 H :    0.251977
  99 H :    0.285751
 100 O :   -0.535390
 101 H :    0.300268
 102 H :    0.267051
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 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
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.612897
   1 H :    0.149355
   2 H :    0.176877
   3 C :   -0.384318
   4 H :    0.158487
   5 H :    0.146201
   6 C :   -0.423054
   7 H :    0.205805
   8 H :    0.138674
   9 C :   -0.574419
  10 H :    0.171520
  11 H :    0.130375
  12 O :    0.336051
  13 H :   -0.064355
  14 O :    0.322471
  15 H :   -0.120376
  16 O :    0.149999
  17 H :   -0.071904
  18 H :   -0.113067
  19 O :    0.341755
  20 H :   -0.143808
  21 H :   -0.144676
  22 O :    0.271989
  23 H :   -0.134532
  24 H :   -0.155489
  25 O :    0.300471
  26 H :   -0.209660
  27 H :   -0.091406
  28 O :    0.313901
  29 H :   -0.132826
  30 H :   -0.129279
  31 O :    0.345140
  32 H :   -0.123585
  33 H :   -0.165411
  34 O :    0.315325
  35 H :   -0.129217
  36 H :   -0.119587
  37 O :    0.137298
  38 H :   -0.104742
  39 H :   -0.136685
  40 O :    0.201445
  41 H :   -0.130338
  42 H :   -0.107148
  43 O :    0.149726
  44 H :   -0.053443
  45 H :   -0.109588
  46 O :    0.169741
  47 H :   -0.124550
  48 H :   -0.030270
  49 O :    0.169005
  50 H :   -0.164700
  51 H :   -0.119472
  52 O :    0.277158
  53 H :   -0.064435
  54 H :   -0.082161
  55 O :    0.253307
  56 H :   -0.127621
  57 H :   -0.103530
  58 O :    0.227641
  59 H :   -0.145838
  60 H :   -0.122881
  61 O :    0.281980
  62 H :   -0.114382
  63 H :   -0.058180
  64 O :    0.264494
  65 H :   -0.206818
  66 H :   -0.125226
  67 O :    0.207273
  68 H :   -0.063139
  69 H :   -0.125078
  70 O :    0.247580
  71 H :   -0.072758
  72 H :   -0.121782
  73 O :    0.303164
  74 H :   -0.172453
  75 H :   -0.047235
  76 O :    0.221572
  77 H :   -0.094921
  78 H :   -0.166404
  79 O :    0.326121
  80 H :   -0.092892
  81 H :   -0.092289
  82 O :    0.271471
  83 H :   -0.236362
  84 H :   -0.088488
  85 O :    0.204370
  86 H :   -0.154280
  87 H :   -0.060145
  88 O :    0.252389
  89 H :   -0.070010
  90 H :   -0.154942
  91 O :    0.196969
  92 H :   -0.086322
  93 H :   -0.157225
  94 O :    0.166213
  95 H :   -0.193088
  96 H :   -0.064100
  97 O :    0.298372
  98 H :   -0.205468
  99 H :   -0.091038
 100 O :    0.278903
 101 H :   -0.086921
 102 H :   -0.107377
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
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 108 Q :   -1.329000
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 143 Q :    0.664500
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 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
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 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
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 163 Q :    0.664500
 164 Q :    0.664500
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 166 Q :    0.664500
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 168 Q :   -1.329000
 169 Q :    0.664500
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 171 Q :   -1.329000
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 195 Q :   -1.329000
 196 Q :    0.664500
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 200 Q :    0.664500
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 207 Q :   -1.329000
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 223 Q :    0.664500
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 228 Q :   -1.329000
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 231 Q :   -1.329000
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 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
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 244 Q :    0.664500
 245 Q :    0.664500
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 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
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 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
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 263 Q :    0.664500
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 335 Q :    0.664500
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 340 Q :    0.664500
 341 Q :    0.664500
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 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
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 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
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 355 Q :    0.664500
 356 Q :    0.664500
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 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
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 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
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 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
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 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
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 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
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 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
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 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
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 421 Q :    0.664500
 422 Q :    0.664500
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 432 Q :   -1.329000
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 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
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 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
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.590439  s :     2.590439
      pz      :     0.799875  p :     2.516359
      px      :     0.833454
      py      :     0.883030
      dz2     :     0.223570  d :     1.031765
      dxz     :     0.272169
      dyz     :     0.146845
      dx2y2   :     0.191720
      dxy     :     0.197460
      f0      :     0.069183  f :     0.474334
      f+1     :     0.097905
      f-1     :     0.042634
      f+2     :     0.062920
      f-2     :     0.090313
      f+3     :     0.062661
      f-3     :     0.048718
  1 H s       :     0.673585  s :     0.673585
      pz      :     0.061701  p :     0.149377
      px      :     0.043186
      py      :     0.044491
      dz2     :     0.007585  d :     0.027683
      dxz     :     0.008101
      dyz     :     0.005711
      dx2y2   :     0.002702
      dxy     :     0.003583
  2 H s       :     0.666427  s :     0.666427
      pz      :     0.030592  p :     0.132688
      px      :     0.038608
      py      :     0.063488
      dz2     :     0.002474  d :     0.024008
      dxz     :     0.001608
      dyz     :     0.005739
      dx2y2   :     0.006649
      dxy     :     0.007537
  3 C s       :     2.556496  s :     2.556496
      pz      :     0.864670  p :     2.589950
      px      :     0.853144
      py      :     0.872137
      dz2     :     0.195954  d :     0.875383
      dxz     :     0.191270
      dyz     :     0.124201
      dx2y2   :     0.200957
      dxy     :     0.163001
      f0      :     0.052662  f :     0.362489
      f+1     :     0.057973
      f-1     :     0.034854
      f+2     :     0.045533
      f-2     :     0.063429
      f+3     :     0.063270
      f-3     :     0.044767
  4 H s       :     0.645454  s :     0.645454
      pz      :     0.066135  p :     0.163559
      px      :     0.047483
      py      :     0.049941
      dz2     :     0.010709  d :     0.032499
      dxz     :     0.008822
      dyz     :     0.007187
      dx2y2   :     0.002909
      dxy     :     0.002872
  5 H s       :     0.660083  s :     0.660083
      pz      :     0.046459  p :     0.162000
      px      :     0.039341
      py      :     0.076200
      dz2     :     0.003044  d :     0.031716
      dxz     :     0.001322
      dyz     :     0.010265
      dx2y2   :     0.008246
      dxy     :     0.008839
  6 C s       :     2.549444  s :     2.549444
      pz      :     0.868676  p :     2.581967
      px      :     0.878936
      py      :     0.834355
      dz2     :     0.180138  d :     0.909165
      dxz     :     0.208672
      dyz     :     0.142611
      dx2y2   :     0.222770
      dxy     :     0.154975
      f0      :     0.063853  f :     0.382478
      f+1     :     0.064067
      f-1     :     0.020254
      f+2     :     0.059052
      f-2     :     0.059722
      f+3     :     0.059051
      f-3     :     0.056480
  7 H s       :     0.631325  s :     0.631325
      pz      :     0.036765  p :     0.136245
      px      :     0.034417
      py      :     0.065064
      dz2     :     0.002589  d :     0.026625
      dxz     :     0.000858
      dyz     :     0.008516
      dx2y2   :     0.007462
      dxy     :     0.007199
  8 H s       :     0.648835  s :     0.648835
      pz      :     0.073046  p :     0.177805
      px      :     0.047645
      py      :     0.057113
      dz2     :     0.010174  d :     0.034686
      dxz     :     0.007825
      dyz     :     0.007976
      dx2y2   :     0.005271
      dxy     :     0.003440
  9 C s       :     2.567965  s :     2.567965
      pz      :     0.795122  p :     2.497532
      px      :     0.835751
      py      :     0.866659
      dz2     :     0.205235  d :     1.023331
      dxz     :     0.259616
      dyz     :     0.170406
      dx2y2   :     0.224431
      dxy     :     0.163642
      f0      :     0.057374  f :     0.485590
      f+1     :     0.117190
      f-1     :     0.032759
      f+2     :     0.072636
      f-2     :     0.087735
      f+3     :     0.057607
      f-3     :     0.060290
 10 H s       :     0.657207  s :     0.657207
      pz      :     0.035965  p :     0.144121
      px      :     0.035011
      py      :     0.073145
      dz2     :     0.002640  d :     0.027153
      dxz     :     0.000527
      dyz     :     0.008053
      dx2y2   :     0.008124
      dxy     :     0.007809
 11 H s       :     0.682558  s :     0.682558
      pz      :     0.063758  p :     0.155962
      px      :     0.039121
      py      :     0.053084
      dz2     :     0.008966  d :     0.031105
      dxz     :     0.007519
      dyz     :     0.007878
      dx2y2   :     0.004613
      dxy     :     0.002129
 12 O s       :     3.101739  s :     3.101739
      pz      :     1.372936  p :     4.152369
      px      :     1.226756
      py      :     1.552678
      dz2     :     0.097531  d :     0.331055
      dxz     :     0.077424
      dyz     :     0.057911
      dx2y2   :     0.063541
      dxy     :     0.034648
      f0      :     0.018769  f :     0.078785
      f+1     :     0.017459
      f-1     :     0.006026
      f+2     :     0.013889
      f-2     :     0.013175
      f+3     :     0.006560
      f-3     :     0.002907
 13 H s       :     0.570520  s :     0.570520
      pz      :     0.113501  p :     0.394174
      px      :     0.176787
      py      :     0.103886
      dz2     :     0.013614  d :     0.099661
      dxz     :     0.029618
      dyz     :     0.007608
      dx2y2   :     0.020386
      dxy     :     0.028435
 14 O s       :     3.098573  s :     3.098573
      pz      :     1.401316  p :     4.158838
      px      :     1.261136
      py      :     1.496385
      dz2     :     0.091077  d :     0.343822
      dxz     :     0.076072
      dyz     :     0.068702
      dx2y2   :     0.048190
      dxy     :     0.059781
      f0      :     0.020247  f :     0.076298
      f+1     :     0.013796
      f-1     :     0.004979
      f+2     :     0.011619
      f-2     :     0.016141
      f+3     :     0.003575
      f-3     :     0.005942
 15 H s       :     0.567759  s :     0.567759
      pz      :     0.121978  p :     0.445712
      px      :     0.182869
      py      :     0.140865
      dz2     :     0.013200  d :     0.106905
      dxz     :     0.028762
      dyz     :     0.009200
      dx2y2   :     0.027172
      dxy     :     0.028571
 16 O s       :     3.235079  s :     3.235079
      pz      :     1.369310  p :     4.500502
      px      :     1.624210
      py      :     1.506982
      dz2     :     0.035780  d :     0.095909
      dxz     :     0.010253
      dyz     :     0.019675
      dx2y2   :     0.015307
      dxy     :     0.014895
      f0      :     0.006055  f :     0.018510
      f+1     :     0.003465
      f-1     :     0.001485
      f+2     :     0.001032
      f-2     :     0.002359
      f+3     :     0.003508
      f-3     :     0.000606
 17 H s       :     0.595688  s :     0.595688
      pz      :     0.205313  p :     0.391546
      px      :     0.102433
      py      :     0.083800
      dz2     :     0.029315  d :     0.084670
      dxz     :     0.027438
      dyz     :     0.024587
      dx2y2   :     0.001844
      dxy     :     0.001486
 18 H s       :     0.606439  s :     0.606439
      pz      :     0.094930  p :     0.414447
      px      :     0.136339
      py      :     0.183179
      dz2     :     0.014194  d :     0.092181
      dxz     :     0.008910
      dyz     :     0.017777
      dx2y2   :     0.026729
      dxy     :     0.024571
 19 O s       :     3.147682  s :     3.147682
      pz      :     1.495102  p :     4.386256
      px      :     1.316368
      py      :     1.574785
      dz2     :     0.011690  d :     0.102347
      dxz     :     0.034681
      dyz     :     0.024118
      dx2y2   :     0.020767
      dxy     :     0.011090
      f0      :     0.002210  f :     0.021961
      f+1     :     0.004411
      f-1     :     0.002587
      f+2     :     0.006010
      f-2     :     0.003172
      f+3     :     0.000620
      f-3     :     0.002951
 20 H s       :     0.612994  s :     0.612994
      pz      :     0.121244  p :     0.428321
      px      :     0.178541
      py      :     0.128536
      dz2     :     0.012509  d :     0.102493
      dxz     :     0.028139
      dyz     :     0.009004
      dx2y2   :     0.025864
      dxy     :     0.026978
 21 H s       :     0.623606  s :     0.623606
      pz      :     0.168821  p :     0.417226
      px      :     0.131876
      py      :     0.116530
      dz2     :     0.028662  d :     0.103844
      dxz     :     0.024650
      dyz     :     0.017782
      dx2y2   :     0.013427
      dxy     :     0.019323
 22 O s       :     3.177375  s :     3.177375
      pz      :     1.552117  p :     4.425070
      px      :     1.537622
      py      :     1.335331
      dz2     :     0.014836  d :     0.106898
      dxz     :     0.021209
      dyz     :     0.022805
      dx2y2   :     0.012805
      dxy     :     0.035244
      f0      :     0.001129  f :     0.018668
      f+1     :     0.001572
      f-1     :     0.003032
      f+2     :     0.000698
      f-2     :     0.004505
      f+3     :     0.005679
      f-3     :     0.002053
 23 H s       :     0.623912  s :     0.623912
      pz      :     0.109432  p :     0.407816
      px      :     0.150406
      py      :     0.147978
      dz2     :     0.009527  d :     0.102804
      dxz     :     0.009916
      dyz     :     0.024962
      dx2y2   :     0.029367
      dxy     :     0.029032
 24 H s       :     0.605962  s :     0.605962
      pz      :     0.171651  p :     0.448219
      px      :     0.154242
      py      :     0.122326
      dz2     :     0.024744  d :     0.101309
      dxz     :     0.019285
      dyz     :     0.016893
      dx2y2   :     0.020576
      dxy     :     0.019811
 25 O s       :     3.165318  s :     3.165318
      pz      :     1.569855  p :     4.402519
      px      :     1.545998
      py      :     1.286666
      dz2     :     0.022245  d :     0.110661
      dxz     :     0.011523
      dyz     :     0.022729
      dx2y2   :     0.022409
      dxy     :     0.031755
      f0      :     0.002872  f :     0.021031
      f+1     :     0.001396
      f-1     :     0.000393
      f+2     :     0.002808
      f-2     :     0.005912
      f+3     :     0.006315
      f-3     :     0.001334
 26 H s       :     0.627327  s :     0.627327
      pz      :     0.158597  p :     0.469689
      px      :     0.172549
      py      :     0.138543
      dz2     :     0.020639  d :     0.112643
      dxz     :     0.016359
      dyz     :     0.023308
      dx2y2   :     0.028262
      dxy     :     0.024075
 27 H s       :     0.614081  s :     0.614081
      pz      :     0.120366  p :     0.380317
      px      :     0.126869
      py      :     0.133082
      dz2     :     0.013676  d :     0.097008
      dxz     :     0.007993
      dyz     :     0.026448
      dx2y2   :     0.022144
      dxy     :     0.026747
 28 O s       :     3.162216  s :     3.162216
      pz      :     1.462156  p :     4.389584
      px      :     1.583471
      py      :     1.343957
      dz2     :     0.025226  d :     0.111164
      dxz     :     0.017204
      dyz     :     0.038511
      dx2y2   :     0.020831
      dxy     :     0.009393
      f0      :     0.004465  f :     0.023136
      f+1     :     0.002441
      f-1     :     0.007186
      f+2     :     0.003986
      f-2     :     0.002028
      f+3     :     0.000896
      f-3     :     0.002133
 29 H s       :     0.623726  s :     0.623726
      pz      :     0.179444  p :     0.401914
      px      :     0.123032
      py      :     0.099438
      dz2     :     0.035404  d :     0.107185
      dxz     :     0.027880
      dyz     :     0.023619
      dx2y2   :     0.010741
      dxy     :     0.009541
 30 H s       :     0.606130  s :     0.606130
      pz      :     0.135047  p :     0.418522
      px      :     0.113759
      py      :     0.169716
      dz2     :     0.013162  d :     0.104626
      dxz     :     0.006906
      dyz     :     0.032598
      dx2y2   :     0.022379
      dxy     :     0.029581
 31 O s       :     3.150689  s :     3.150689
      pz      :     1.508849  p :     4.381915
      px      :     1.539941
      py      :     1.333125
      dz2     :     0.006494  d :     0.103103
      dxz     :     0.015017
      dyz     :     0.038536
      dx2y2   :     0.012889
      dxy     :     0.030166
      f0      :     0.003134  f :     0.019153
      f+1     :     0.001070
      f-1     :     0.003152
      f+2     :     0.002462
      f-2     :     0.005365
      f+3     :     0.002040
      f-3     :     0.001929
 32 H s       :     0.610985  s :     0.610985
      pz      :     0.128213  p :     0.413278
      px      :     0.115702
      py      :     0.169363
      dz2     :     0.015335  d :     0.099322
      dxz     :     0.011506
      dyz     :     0.027237
      dx2y2   :     0.022712
      dxy     :     0.022533
 33 H s       :     0.639754  s :     0.639754
      pz      :     0.157298  p :     0.414425
      px      :     0.134790
      py      :     0.122337
      dz2     :     0.025017  d :     0.111233
      dxz     :     0.020038
      dyz     :     0.024784
      dx2y2   :     0.023108
      dxy     :     0.018287
 34 O s       :     3.158527  s :     3.158527
      pz      :     1.362699  p :     4.387074
      px      :     1.534532
      py      :     1.489843
      dz2     :     0.024823  d :     0.118218
      dxz     :     0.020449
      dyz     :     0.039118
      dx2y2   :     0.006800
      dxy     :     0.027028
      f0      :     0.002559  f :     0.020856
      f+1     :     0.002361
      f-1     :     0.004358
      f+2     :     0.001886
      f-2     :     0.005742
      f+3     :     0.003402
      f-3     :     0.000549
 35 H s       :     0.621875  s :     0.621875
      pz      :     0.105581  p :     0.405633
      px      :     0.140959
      py      :     0.159093
      dz2     :     0.019979  d :     0.101709
      dxz     :     0.013444
      dyz     :     0.020717
      dx2y2   :     0.025425
      dxy     :     0.022145
 36 H s       :     0.609583  s :     0.609583
      pz      :     0.181292  p :     0.411510
      px      :     0.109335
      py      :     0.120883
      dz2     :     0.030311  d :     0.098494
      dxz     :     0.024686
      dyz     :     0.027127
      dx2y2   :     0.007455
      dxy     :     0.008915
 37 O s       :     3.226182  s :     3.226182
      pz      :     1.591963  p :     4.548109
      px      :     1.448968
      py      :     1.507179
      dz2     :     0.004397  d :     0.071155
      dxz     :     0.018607
      dyz     :     0.010854
      dx2y2   :     0.018026
      dxy     :     0.019271
      f0      :     0.001600  f :     0.017255
      f+1     :     0.001524
      f-1     :     0.001257
      f+2     :     0.003102
      f-2     :     0.002250
      f+3     :     0.003948
      f-3     :     0.003574
 38 H s       :     0.619261  s :     0.619261
      pz      :     0.109379  p :     0.383768
      px      :     0.098669
      py      :     0.175719
      dz2     :     0.011819  d :     0.101713
      dxz     :     0.006607
      dyz     :     0.027575
      dx2y2   :     0.030569
      dxy     :     0.025143
 39 H s       :     0.595956  s :     0.595956
      pz      :     0.142730  p :     0.448123
      px      :     0.184653
      py      :     0.120741
      dz2     :     0.019390  d :     0.092606
      dxz     :     0.022409
      dyz     :     0.010868
      dx2y2   :     0.018049
      dxy     :     0.021891
 40 O s       :     3.205327  s :     3.205327
      pz      :     1.454888  p :     4.512195
      px      :     1.456540
      py      :     1.600767
      dz2     :     0.020398  d :     0.063947
      dxz     :     0.013522
      dyz     :     0.005191
      dx2y2   :     0.008515
      dxy     :     0.016322
      f0      :     0.002284  f :     0.017086
      f+1     :     0.004045
      f-1     :     0.003596
      f+2     :     0.000146
      f-2     :     0.001941
      f+3     :     0.001068
      f-3     :     0.004006
 41 H s       :     0.623338  s :     0.623338
      pz      :     0.091698  p :     0.406018
      px      :     0.172151
      py      :     0.142168
      dz2     :     0.010130  d :     0.100982
      dxz     :     0.020000
      dyz     :     0.009606
      dx2y2   :     0.033361
      dxy     :     0.027885
 42 H s       :     0.624821  s :     0.624821
      pz      :     0.165291  p :     0.381964
      px      :     0.099087
      py      :     0.117586
      dz2     :     0.034716  d :     0.100363
      dxz     :     0.024128
      dyz     :     0.028468
      dx2y2   :     0.005911
      dxy     :     0.007140
 43 O s       :     3.232620  s :     3.232620
      pz      :     1.486579  p :     4.541683
      px      :     1.547695
      py      :     1.507410
      dz2     :     0.004709  d :     0.058708
      dxz     :     0.016925
      dyz     :     0.017812
      dx2y2   :     0.016521
      dxy     :     0.002741
      f0      :     0.002767  f :     0.017263
      f+1     :     0.001547
      f-1     :     0.000521
      f+2     :     0.006540
      f-2     :     0.001241
      f+3     :     0.001183
      f-3     :     0.003463
 44 H s       :     0.612627  s :     0.612627
      pz      :     0.120022  p :     0.349937
      px      :     0.141497
      py      :     0.088418
      dz2     :     0.022984  d :     0.090879
      dxz     :     0.023353
      dyz     :     0.013231
      dx2y2   :     0.016023
      dxy     :     0.015288
 45 H s       :     0.628059  s :     0.628059
      pz      :     0.115711  p :     0.383808
      px      :     0.097385
      py      :     0.170712
      dz2     :     0.019304  d :     0.097721
      dxz     :     0.007904
      dyz     :     0.025306
      dx2y2   :     0.022235
      dxy     :     0.022973
 46 O s       :     3.216215  s :     3.216215
      pz      :     1.698028  p :     4.537638
      px      :     1.543249
      py      :     1.296361
      dz2     :     0.009917  d :     0.062528
      dxz     :     0.002007
      dyz     :     0.000658
      dx2y2   :     0.025607
      dxy     :     0.024340
      f0      :     0.001103  f :     0.013878
      f+1     :     0.001228
      f-1     :     0.002642
      f+2     :     0.000379
      f-2     :     0.000310
      f+3     :     0.002488
      f-3     :     0.005729
 47 H s       :     0.633999  s :     0.633999
      pz      :     0.119705  p :     0.388924
      px      :     0.168110
      py      :     0.101109
      dz2     :     0.008707  d :     0.101627
      dxz     :     0.024041
      dyz     :     0.013214
      dx2y2   :     0.031452
      dxy     :     0.024214
 48 H s       :     0.609196  s :     0.609196
      pz      :     0.098363  p :     0.334874
      px      :     0.084573
      py      :     0.151939
      dz2     :     0.008289  d :     0.086199
      dxz     :     0.001120
      dyz     :     0.028868
      dx2y2   :     0.021821
      dxy     :     0.026101
 49 O s       :     3.224162  s :     3.224162
      pz      :     1.493933  p :     4.485777
      px      :     1.505290
      py      :     1.486555
      dz2     :     0.025289  d :     0.100708
      dxz     :     0.005168
      dyz     :     0.027694
      dx2y2   :     0.013385
      dxy     :     0.029172
      f0      :     0.001738  f :     0.020347
      f+1     :     0.002955
      f-1     :     0.005592
      f+2     :     0.001504
      f-2     :     0.002348
      f+3     :     0.001519
      f-3     :     0.004691
 50 H s       :     0.601767  s :     0.601767
      pz      :     0.097921  p :     0.464886
      px      :     0.209290
      py      :     0.157675
      dz2     :     0.008353  d :     0.098046
      dxz     :     0.018526
      dyz     :     0.013138
      dx2y2   :     0.033805
      dxy     :     0.024225
 51 H s       :     0.582908  s :     0.582908
      pz      :     0.215425  p :     0.447815
      px      :     0.092257
      py      :     0.140134
      dz2     :     0.029816  d :     0.088749
      dxz     :     0.019739
      dyz     :     0.023467
      dx2y2   :     0.007178
      dxy     :     0.008549
 52 O s       :     3.189508  s :     3.189508
      pz      :     1.534610  p :     4.411517
      px      :     1.318638
      py      :     1.558269
      dz2     :     0.019886  d :     0.105329
      dxz     :     0.017747
      dyz     :     0.017688
      dx2y2   :     0.038765
      dxy     :     0.011243
      f0      :     0.001079  f :     0.016488
      f+1     :     0.003242
      f-1     :     0.002177
      f+2     :     0.002073
      f-2     :     0.002890
      f+3     :     0.003787
      f-3     :     0.001239
 53 H s       :     0.615445  s :     0.615445
      pz      :     0.146188  p :     0.354365
      px      :     0.083558
      py      :     0.124620
      dz2     :     0.026734  d :     0.094624
      dxz     :     0.017156
      dyz     :     0.022334
      dx2y2   :     0.016222
      dxy     :     0.012178
 54 H s       :     0.622036  s :     0.622036
      pz      :     0.097175  p :     0.363284
      px      :     0.166816
      py      :     0.099293
      dz2     :     0.008338  d :     0.096841
      dxz     :     0.030675
      dyz     :     0.000953
      dx2y2   :     0.025441
      dxy     :     0.031435
 55 O s       :     3.198263  s :     3.198263
      pz      :     1.598878  p :     4.442997
      px      :     1.475813
      py      :     1.368306
      dz2     :     0.007554  d :     0.085445
      dxz     :     0.014365
      dyz     :     0.015563
      dx2y2   :     0.011592
      dxy     :     0.036371
      f0      :     0.002430  f :     0.019989
      f+1     :     0.000664
      f-1     :     0.001070
      f+2     :     0.001225
      f-2     :     0.004772
      f+3     :     0.004502
      f-3     :     0.005326
 56 H s       :     0.625487  s :     0.625487
      pz      :     0.120267  p :     0.396583
      px      :     0.169776
      py      :     0.106539
      dz2     :     0.013045  d :     0.105551
      dxz     :     0.025417
      dyz     :     0.011352
      dx2y2   :     0.031966
      dxy     :     0.023770
 57 H s       :     0.601057  s :     0.601057
      pz      :     0.117845  p :     0.409349
      px      :     0.122245
      py      :     0.169259
      dz2     :     0.014601  d :     0.093123
      dxz     :     0.010877
      dyz     :     0.020768
      dx2y2   :     0.021237
      dxy     :     0.025641
 58 O s       :     3.183785  s :     3.183785
      pz      :     1.372749  p :     4.504505
      px      :     1.546153
      py      :     1.585603
      dz2     :     0.018514  d :     0.067845
      dxz     :     0.023925
      dyz     :     0.012133
      dx2y2   :     0.002464
      dxy     :     0.010809
      f0      :     0.002897  f :     0.016225
      f+1     :     0.004284
      f-1     :     0.000875
      f+2     :     0.002710
      f-2     :     0.003332
      f+3     :     0.000287
      f-3     :     0.001840
 59 H s       :     0.628602  s :     0.628602
      pz      :     0.110507  p :     0.406781
      px      :     0.165159
      py      :     0.131116
      dz2     :     0.023476  d :     0.110455
      dxz     :     0.023325
      dyz     :     0.014196
      dx2y2   :     0.025267
      dxy     :     0.024191
 60 H s       :     0.619411  s :     0.619411
      pz      :     0.172964  p :     0.405266
      px      :     0.121761
      py      :     0.110541
      dz2     :     0.029145  d :     0.098205
      dxz     :     0.027253
      dyz     :     0.025417
      dx2y2   :     0.007276
      dxy     :     0.009114
 61 O s       :     3.186341  s :     3.186341
      pz      :     1.305456  p :     4.428166
      px      :     1.537651
      py      :     1.585059
      dz2     :     0.026463  d :     0.086026
      dxz     :     0.023039
      dyz     :     0.009636
      dx2y2   :     0.009044
      dxy     :     0.017843
      f0      :     0.004275  f :     0.017487
      f+1     :     0.004548
      f-1     :     0.001066
      f+2     :     0.000971
      f-2     :     0.003881
      f+3     :     0.001175
      f-3     :     0.001571
 62 H s       :     0.632126  s :     0.632126
      pz      :     0.156575  p :     0.379753
      px      :     0.114110
      py      :     0.109068
      dz2     :     0.030718  d :     0.102503
      dxz     :     0.033164
      dyz     :     0.032688
      dx2y2   :     0.002964
      dxy     :     0.002968
 63 H s       :     0.615324  s :     0.615324
      pz      :     0.091702  p :     0.349149
      px      :     0.136463
      py      :     0.120983
      dz2     :     0.019153  d :     0.093707
      dxz     :     0.019554
      dyz     :     0.015298
      dx2y2   :     0.020959
      dxy     :     0.018743
 64 O s       :     3.183491  s :     3.183491
      pz      :     1.646063  p :     4.467674
      px      :     1.511299
      py      :     1.310312
      dz2     :     0.010846  d :     0.066581
      dxz     :     0.004461
      dyz     :     0.005224
      dx2y2   :     0.014826
      dxy     :     0.031224
      f0      :     0.001552  f :     0.017760
      f+1     :     0.001357
      f-1     :     0.001107
      f+2     :     0.000900
      f-2     :     0.001757
      f+3     :     0.005452
      f-3     :     0.005635
 65 H s       :     0.623772  s :     0.623772
      pz      :     0.134112  p :     0.474175
      px      :     0.147471
      py      :     0.192592
      dz2     :     0.010626  d :     0.108871
      dxz     :     0.007459
      dyz     :     0.032072
      dx2y2   :     0.025747
      dxy     :     0.032967
 66 H s       :     0.623521  s :     0.623521
      pz      :     0.124883  p :     0.395543
      px      :     0.166562
      py      :     0.104097
      dz2     :     0.010458  d :     0.106162
      dxz     :     0.024516
      dyz     :     0.013660
      dx2y2   :     0.034616
      dxy     :     0.022912
 67 O s       :     3.229511  s :     3.229511
      pz      :     1.641710  p :     4.488682
      px      :     1.461161
      py      :     1.385811
      dz2     :     0.008973  d :     0.056631
      dxz     :     0.003051
      dyz     :     0.006357
      dx2y2   :     0.027377
      dxy     :     0.010873
      f0      :     0.001344  f :     0.017903
      f+1     :     0.001701
      f-1     :     0.001191
      f+2     :     0.001656
      f-2     :     0.000713
      f+3     :     0.006158
      f-3     :     0.005141
 68 H s       :     0.605212  s :     0.605212
      pz      :     0.110471  p :     0.362744
      px      :     0.100016
      py      :     0.152257
      dz2     :     0.012669  d :     0.095182
      dxz     :     0.004518
      dyz     :     0.028017
      dx2y2   :     0.021154
      dxy     :     0.028825
 69 H s       :     0.625211  s :     0.625211
      pz      :     0.119173  p :     0.396189
      px      :     0.180309
      py      :     0.096706
      dz2     :     0.009316  d :     0.103678
      dxz     :     0.033029
      dyz     :     0.003601
      dx2y2   :     0.031427
      dxy     :     0.026304
 70 O s       :     3.206840  s :     3.206840
      pz      :     1.325099  p :     4.449207
      px      :     1.601076
      py      :     1.523032
      dz2     :     0.023704  d :     0.078394
      dxz     :     0.015002
      dyz     :     0.018385
      dx2y2   :     0.008068
      dxy     :     0.013234
      f0      :     0.004848  f :     0.017978
      f+1     :     0.002582
      f-1     :     0.003549
      f+2     :     0.001245
      f-2     :     0.002973
      f+3     :     0.001846
      f-3     :     0.000934
 71 H s       :     0.603131  s :     0.603131
      pz      :     0.153836  p :     0.371100
      px      :     0.110695
      py      :     0.106569
      dz2     :     0.028502  d :     0.098526
      dxz     :     0.032405
      dyz     :     0.032245
      dx2y2   :     0.003024
      dxy     :     0.002350
 72 H s       :     0.625811  s :     0.625811
      pz      :     0.095628  p :     0.391976
      px      :     0.132425
      py      :     0.163923
      dz2     :     0.020023  d :     0.103995
      dxz     :     0.012032
      dyz     :     0.019740
      dx2y2   :     0.027794
      dxy     :     0.024406
 73 O s       :     3.162114  s :     3.162114
      pz      :     1.583257  p :     4.392115
      px      :     1.313028
      py      :     1.495830
      dz2     :     0.011442  d :     0.120533
      dxz     :     0.013821
      dyz     :     0.043481
      dx2y2   :     0.027688
      dxy     :     0.024100
      f0      :     0.001548  f :     0.022074
      f+1     :     0.002333
      f-1     :     0.003235
      f+2     :     0.002639
      f-2     :     0.004125
      f+3     :     0.006040
      f-3     :     0.002155
 74 H s       :     0.584543  s :     0.584543
      pz      :     0.164607  p :     0.484115
      px      :     0.109577
      py      :     0.209930
      dz2     :     0.019771  d :     0.103796
      dxz     :     0.012354
      dyz     :     0.024154
      dx2y2   :     0.027396
      dxy     :     0.020120
 75 H s       :     0.604242  s :     0.604242
      pz      :     0.098506  p :     0.348643
      px      :     0.159931
      py      :     0.090206
      dz2     :     0.008302  d :     0.094350
      dxz     :     0.031719
      dyz     :     0.000479
      dx2y2   :     0.023309
      dxy     :     0.030541
 76 O s       :     3.191406  s :     3.191406
      pz      :     1.525502  p :     4.491348
      px      :     1.621591
      py      :     1.344256
      dz2     :     0.010148  d :     0.076817
      dxz     :     0.009310
      dyz     :     0.036428
      dx2y2   :     0.014848
      dxy     :     0.006083
      f0      :     0.002786  f :     0.018856
      f+1     :     0.001589
      f-1     :     0.005319
      f+2     :     0.003668
      f-2     :     0.002248
      f+3     :     0.000987
      f-3     :     0.002260
 77 H s       :     0.603645  s :     0.603645
      pz      :     0.166017  p :     0.392737
      px      :     0.115391
      py      :     0.111329
      dz2     :     0.028632  d :     0.098538
      dxz     :     0.022256
      dyz     :     0.022185
      dx2y2   :     0.013042
      dxy     :     0.012424
 78 H s       :     0.625452  s :     0.625452
      pz      :     0.145108  p :     0.431528
      px      :     0.123796
      py      :     0.162624
      dz2     :     0.015263  d :     0.109425
      dxz     :     0.008681
      dyz     :     0.031568
      dx2y2   :     0.024218
      dxy     :     0.029694
 79 O s       :     3.163220  s :     3.163220
      pz      :     1.509645  p :     4.387669
      px      :     1.515606
      py      :     1.362418
      dz2     :     0.008855  d :     0.101881
      dxz     :     0.029637
      dyz     :     0.015452
      dx2y2   :     0.019487
      dxy     :     0.028450
      f0      :     0.001912  f :     0.021108
      f+1     :     0.002249
      f-1     :     0.002191
      f+2     :     0.001977
      f-2     :     0.005811
      f+3     :     0.003412
      f-3     :     0.003555
 80 H s       :     0.615060  s :     0.615060
      pz      :     0.101283  p :     0.375608
      px      :     0.109994
      py      :     0.164331
      dz2     :     0.012199  d :     0.102224
      dxz     :     0.004993
      dyz     :     0.028188
      dx2y2   :     0.025597
      dxy     :     0.031247
 81 H s       :     0.621472  s :     0.621472
      pz      :     0.137417  p :     0.370430
      px      :     0.144849
      py      :     0.088164
      dz2     :     0.027653  d :     0.100386
      dxz     :     0.024057
      dyz     :     0.014289
      dx2y2   :     0.018959
      dxy     :     0.015428
 82 O s       :     3.174574  s :     3.174574
      pz      :     1.599548  p :     4.465611
      px      :     1.517947
      py      :     1.348115
      dz2     :     0.007841  d :     0.070710
      dxz     :     0.017159
      dyz     :     0.007854
      dx2y2   :     0.027464
      dxy     :     0.010392
      f0      :     0.001687  f :     0.017634
      f+1     :     0.001017
      f-1     :     0.000848
      f+2     :     0.005071
      f-2     :     0.002354
      f+3     :     0.001259
      f-3     :     0.005398
 83 H s       :     0.638507  s :     0.638507
      pz      :     0.165707  p :     0.482286
      px      :     0.208632
      py      :     0.107947
      dz2     :     0.025341  d :     0.115569
      dxz     :     0.028167
      dyz     :     0.011602
      dx2y2   :     0.028966
      dxy     :     0.021494
 84 H s       :     0.614561  s :     0.614561
      pz      :     0.115082  p :     0.373724
      px      :     0.098340
      py      :     0.160302
      dz2     :     0.010654  d :     0.100203
      dxz     :     0.001525
      dyz     :     0.033603
      dx2y2   :     0.023132
      dxy     :     0.031289
 85 O s       :     3.209851  s :     3.209851
      pz      :     1.551585  p :     4.502647
      px      :     1.564582
      py      :     1.386480
      dz2     :     0.011626  d :     0.067866
      dxz     :     0.017740
      dyz     :     0.007785
      dx2y2   :     0.026297
      dxy     :     0.004417
      f0      :     0.000211  f :     0.015267
      f+1     :     0.002321
      f-1     :     0.002809
      f+2     :     0.003224
      f-2     :     0.001502
      f+3     :     0.001010
      f-3     :     0.004190
 86 H s       :     0.642597  s :     0.642597
      pz      :     0.108566  p :     0.404927
      px      :     0.110101
      py      :     0.186260
      dz2     :     0.009532  d :     0.106755
      dxz     :     0.000661
      dyz     :     0.034921
      dx2y2   :     0.026711
      dxy     :     0.034930
 87 H s       :     0.610213  s :     0.610213
      pz      :     0.145874  p :     0.362900
      px      :     0.144605
      py      :     0.072421
      dz2     :     0.023636  d :     0.087032
      dxz     :     0.022993
      dyz     :     0.012008
      dx2y2   :     0.016260
      dxy     :     0.012135
 88 O s       :     3.195479  s :     3.195479
      pz      :     1.318752  p :     4.430051
      px      :     1.527069
      py      :     1.584230
      dz2     :     0.024338  d :     0.102468
      dxz     :     0.031271
      dyz     :     0.017743
      dx2y2   :     0.004512
      dxy     :     0.024604
      f0      :     0.002135  f :     0.019612
      f+1     :     0.006466
      f-1     :     0.001717
      f+2     :     0.001511
      f-2     :     0.004827
      f+3     :     0.001521
      f-3     :     0.001435
 89 H s       :     0.616231  s :     0.616231
      pz      :     0.105477  p :     0.358478
      px      :     0.120607
      py      :     0.132394
      dz2     :     0.022564  d :     0.095301
      dxz     :     0.020346
      dyz     :     0.019282
      dx2y2   :     0.017702
      dxy     :     0.015407
 90 H s       :     0.582372  s :     0.582372
      pz      :     0.225954  p :     0.472908
      px      :     0.140331
      py      :     0.106623
      dz2     :     0.028396  d :     0.099662
      dxz     :     0.029115
      dyz     :     0.025860
      dx2y2   :     0.008491
      dxy     :     0.007800
 91 O s       :     3.200871  s :     3.200871
      pz      :     1.506966  p :     4.518162
      px      :     1.509475
      py      :     1.501720
      dz2     :     0.012437  d :     0.067544
      dxz     :     0.004035
      dyz     :     0.023090
      dx2y2   :     0.011373
      dxy     :     0.016610
      f0      :     0.000572  f :     0.016454
      f+1     :     0.002725
      f-1     :     0.004500
      f+2     :     0.002613
      f-2     :     0.001083
      f+3     :     0.000882
      f-3     :     0.004078
 92 H s       :     0.611747  s :     0.611747
      pz      :     0.162501  p :     0.383656
      px      :     0.088907
      py      :     0.132248
      dz2     :     0.029405  d :     0.090919
      dxz     :     0.017200
      dyz     :     0.023004
      dx2y2   :     0.009662
      dxy     :     0.011648
 93 H s       :     0.639437  s :     0.639437
      pz      :     0.106312  p :     0.408050
      px      :     0.179348
      py      :     0.122391
      dz2     :     0.010483  d :     0.109739
      dxz     :     0.026721
      dyz     :     0.008498
      dx2y2   :     0.035345
      dxy     :     0.028692
 94 O s       :     3.217005  s :     3.217005
      pz      :     1.312196  p :     4.517024
      px      :     1.636496
      py      :     1.568332
      dz2     :     0.013644  d :     0.082188
      dxz     :     0.013630
      dyz     :     0.040985
      dx2y2   :     0.009158
      dxy     :     0.004770
      f0      :     0.000940  f :     0.017569
      f+1     :     0.002918
      f-1     :     0.005635
      f+2     :     0.002582
      f-2     :     0.004099
      f+3     :     0.000423
      f-3     :     0.000973
 95 H s       :     0.612894  s :     0.612894
      pz      :     0.176562  p :     0.475385
      px      :     0.143163
      py      :     0.155660
      dz2     :     0.026493  d :     0.104809
      dxz     :     0.025094
      dyz     :     0.027112
      dx2y2   :     0.014655
      dxy     :     0.011455
 96 H s       :     0.623178  s :     0.623178
      pz      :     0.108934  p :     0.350208
      px      :     0.104238
      py      :     0.137036
      dz2     :     0.022549  d :     0.090714
      dxz     :     0.018498
      dyz     :     0.024165
      dx2y2   :     0.013021
      dxy     :     0.012480
 97 O s       :     3.165758  s :     3.165758
      pz      :     1.560464  p :     4.430364
      px      :     1.341988
      py      :     1.527913
      dz2     :     0.010249  d :     0.086474
      dxz     :     0.017147
      dyz     :     0.015225
      dx2y2   :     0.021643
      dxy     :     0.022210
      f0      :     0.001377  f :     0.019032
      f+1     :     0.001305
      f-1     :     0.001984
      f+2     :     0.004323
      f-2     :     0.003330
      f+3     :     0.004611
      f-3     :     0.002101
 98 H s       :     0.620239  s :     0.620239
      pz      :     0.127766  p :     0.473176
      px      :     0.119116
      py      :     0.226294
      dz2     :     0.010295  d :     0.112054
      dxz     :     0.015815
      dyz     :     0.023464
      dx2y2   :     0.038491
      dxy     :     0.023989
 99 H s       :     0.618029  s :     0.618029
      pz      :     0.135656  p :     0.372979
      px      :     0.132323
      py      :     0.105000
      dz2     :     0.022302  d :     0.100030
      dxz     :     0.025899
      dyz     :     0.010246
      dx2y2   :     0.017234
      dxy     :     0.024349
100 O s       :     3.186094  s :     3.186094
      pz      :     1.505442  p :     4.410168
      px      :     1.348160
      py      :     1.556566
      dz2     :     0.024292  d :     0.105020
      dxz     :     0.021358
      dyz     :     0.013986
      dx2y2   :     0.025687
      dxy     :     0.019697
      f0      :     0.001374  f :     0.019816
      f+1     :     0.005122
      f-1     :     0.002490
      f+2     :     0.002361
      f-2     :     0.002567
      f+3     :     0.000559
      f-3     :     0.005343
101 H s       :     0.601151  s :     0.601151
      pz      :     0.090130  p :     0.395471
      px      :     0.182338
      py      :     0.123003
      dz2     :     0.007761  d :     0.090300
      dxz     :     0.023654
      dyz     :     0.005806
      dx2y2   :     0.026055
      dxy     :     0.027024
102 H s       :     0.625188  s :     0.625188
      pz      :     0.160346  p :     0.379784
      px      :     0.107042
      py      :     0.112396
      dz2     :     0.032271  d :     0.102406
      dxz     :     0.023090
      dyz     :     0.021201
      dx2y2   :     0.010970
      dxy     :     0.014873
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434 Q 
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531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
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538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
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584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
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602 Q 
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608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
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624 Q 
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626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 Q 
634 Q 
635 Q 
636 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      5.8595     6.0000     0.1405     3.2463     3.2463     0.0000
  1 H      0.8131     1.0000     0.1869     1.0156     1.0156    -0.0000
  2 H      0.8266     1.0000     0.1734     0.9807     0.9807     0.0000
  3 C      6.4686     6.0000    -0.4686     3.9387     3.9387    -0.0000
  4 H      0.9176     1.0000     0.0824     1.0259     1.0259    -0.0000
  5 H      0.8127     1.0000     0.1873     0.9446     0.9446    -0.0000
  6 C      5.7937     6.0000     0.2063     3.0943     3.0943    -0.0000
  7 H      0.9264     1.0000     0.0736     1.0301     1.0301    -0.0000
  8 H      0.8400     1.0000     0.1600     0.9940     0.9940    -0.0000
  9 C      6.4379     6.0000    -0.4379     3.6434     3.6434    -0.0000
 10 H      0.7875     1.0000     0.2125     0.9650     0.9650    -0.0000
 11 H      0.8033     1.0000     0.1967     0.9487     0.9487    -0.0000
 12 O      8.5749     8.0000    -0.5749     1.7633     1.7633     0.0000
 13 H      0.7623     1.0000     0.2377     0.9722     0.9722    -0.0000
 14 O      8.5533     8.0000    -0.5533     1.8789     1.8789    -0.0000
 15 H      0.8261     1.0000     0.1739     1.0602     1.0602    -0.0000
 16 O      8.6362     8.0000    -0.6362     1.9255     1.9255     0.0000
 17 H      0.7079     1.0000     0.2921     0.9600     0.9600     0.0000
 18 H      0.6915     1.0000     0.3085     0.9453     0.9453     0.0000
 19 O      8.4573     8.0000    -0.4573     1.9223     1.9223     0.0000
 20 H      0.7523     1.0000     0.2477     0.9773     0.9773     0.0000
 21 H      0.7439     1.0000     0.2561     0.9582     0.9582    -0.0000
 22 O      8.5016     8.0000    -0.5016     1.8816     1.8816    -0.0000
 23 H      0.8149     1.0000     0.1851     1.0325     1.0325    -0.0000
 24 H      0.7215     1.0000     0.2785     0.9690     0.9690    -0.0000
 25 O      8.5070     8.0000    -0.5070     1.9855     1.9855     0.0000
 26 H      0.7395     1.0000     0.2605     0.9317     0.9317    -0.0000
 27 H      0.8026     1.0000     0.1974     1.0583     1.0583     0.0000
 28 O      8.4558     8.0000    -0.4558     2.0210     2.0210    -0.0000
 29 H      0.7992     1.0000     0.2008     1.0066     1.0066    -0.0000
 30 H      0.7421     1.0000     0.2579     0.9787     0.9787    -0.0000
 31 O      8.4302     8.0000    -0.4302     1.9472     1.9472    -0.0000
 32 H      0.7548     1.0000     0.2452     0.9821     0.9821    -0.0000
 33 H      0.8188     1.0000     0.1812     1.0174     1.0174     0.0000
 34 O      8.5632     8.0000    -0.5632     2.1317     2.1317    -0.0000
 35 H      0.7177     1.0000     0.2823     0.9500     0.9500    -0.0000
 36 H      0.7083     1.0000     0.2917     0.9519     0.9519    -0.0000
 37 O      8.6413     8.0000    -0.6413     1.8178     1.8178     0.0000
 38 H      0.7064     1.0000     0.2936     0.9802     0.9802     0.0000
 39 H      0.6837     1.0000     0.3163     0.9472     0.9472    -0.0000
 40 O      8.5601     8.0000    -0.5601     1.8442     1.8442    -0.0000
 41 H      0.7305     1.0000     0.2695     0.9501     0.9501     0.0000
 42 H      0.7089     1.0000     0.2911     0.9522     0.9522    -0.0000
 43 O      8.5241     8.0000    -0.5241     1.8879     1.8879     0.0000
 44 H      0.7012     1.0000     0.2988     0.9400     0.9400    -0.0000
 45 H      0.7712     1.0000     0.2288     0.9681     0.9681    -0.0000
 46 O      8.5973     8.0000    -0.5973     1.9574     1.9574     0.0000
 47 H      0.7205     1.0000     0.2795     0.9949     0.9949     0.0000
 48 H      0.6547     1.0000     0.3453     0.9317     0.9317     0.0000
 49 O      8.7666     8.0000    -0.7666     1.7677     1.7677    -0.0000
 50 H      0.6600     1.0000     0.3400     0.8891     0.8891     0.0000
 51 H      0.6305     1.0000     0.3695     0.8727     0.8727     0.0000
 52 O      8.4963     8.0000    -0.4963     1.9514     1.9514     0.0000
 53 H      0.7365     1.0000     0.2635     0.9625     0.9625     0.0000
 54 H      0.7330     1.0000     0.2670     0.9535     0.9535     0.0000
 55 O      8.5767     8.0000    -0.5767     1.9127     1.9127     0.0000
 56 H      0.7150     1.0000     0.2850     0.9258     0.9258     0.0000
 57 H      0.7260     1.0000     0.2740     0.9812     0.9812     0.0000
 58 O      8.5788     8.0000    -0.5788     1.9099     1.9099     0.0000
 59 H      0.7032     1.0000     0.2968     0.9688     0.9688     0.0000
 60 H      0.7183     1.0000     0.2817     1.0133     1.0133     0.0000
 61 O      8.4377     8.0000    -0.4377     1.9700     1.9700    -0.0000
 62 H      0.7856     1.0000     0.2144     0.9946     0.9946    -0.0000
 63 H      0.7323     1.0000     0.2677     0.9590     0.9590    -0.0000
 64 O      8.5334     8.0000    -0.5334     1.9045     1.9045    -0.0000
 65 H      0.7543     1.0000     0.2457     1.0153     1.0153    -0.0000
 66 H      0.7251     1.0000     0.2749     0.9635     0.9635    -0.0000
 67 O      8.5827     8.0000    -0.5827     1.8964     1.8964     0.0000
 68 H      0.6687     1.0000     0.3313     0.9242     0.9242     0.0000
 69 H      0.7369     1.0000     0.2631     0.9676     0.9676     0.0000
 70 O      8.6210     8.0000    -0.6210     1.9167     1.9167    -0.0000
 71 H      0.6480     1.0000     0.3520     0.9017     0.9017    -0.0000
 72 H      0.6814     1.0000     0.3186     0.9056     0.9056     0.0000
 73 O      8.6884     8.0000    -0.6884     1.9499     1.9499     0.0000
 74 H      0.6620     1.0000     0.3380     0.9131     0.9131    -0.0000
 75 H      0.6724     1.0000     0.3276     0.9082     0.9082    -0.0000
 76 O      8.6266     8.0000    -0.6266     1.7007     1.7007     0.0000
 77 H      0.6851     1.0000     0.3149     0.9075     0.9075     0.0000
 78 H      0.7145     1.0000     0.2855     0.8896     0.8896     0.0000
 79 O      8.5401     8.0000    -0.5401     2.0312     2.0312    -0.0000
 80 H      0.6937     1.0000     0.3063     0.9217     0.9217     0.0000
 81 H      0.7102     1.0000     0.2898     0.9432     0.9432    -0.0000
 82 O      8.5246     8.0000    -0.5246     1.9727     1.9727    -0.0000
 83 H      0.7746     1.0000     0.2254     1.0499     1.0499     0.0000
 84 H      0.7153     1.0000     0.2847     0.9816     0.9816    -0.0000
 85 O      8.6107     8.0000    -0.6107     1.8338     1.8338     0.0000
 86 H      0.6800     1.0000     0.3200     0.8974     0.8974     0.0000
 87 H      0.7052     1.0000     0.2948     0.9707     0.9707     0.0000
 88 O      8.6171     8.0000    -0.6171     1.8920     1.8920    -0.0000
 89 H      0.6757     1.0000     0.3243     0.9001     0.9001    -0.0000
 90 H      0.6928     1.0000     0.3072     0.9859     0.9859    -0.0000
 91 O      8.5808     8.0000    -0.5808     1.8231     1.8231     0.0000
 92 H      0.6944     1.0000     0.3056     0.9417     0.9417     0.0000
 93 H      0.7300     1.0000     0.2700     0.9491     0.9491     0.0000
 94 O      8.5533     8.0000    -0.5533     1.8276     1.8276    -0.0000
 95 H      0.7383     1.0000     0.2617     0.9639     0.9639     0.0000
 96 H      0.7316     1.0000     0.2684     0.9668     0.9668     0.0000
 97 O      8.5346     8.0000    -0.5346     2.0310     2.0310    -0.0000
 98 H      0.7480     1.0000     0.2520     0.9688     0.9688    -0.0000
 99 H      0.7142     1.0000     0.2858     0.9460     0.9460    -0.0000
100 O      8.5354     8.0000    -0.5354     1.8998     1.8998    -0.0000
101 H      0.6997     1.0000     0.3003     0.9494     0.9494    -0.0000
102 H      0.7329     1.0000     0.2671     0.9661     0.9661    -0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     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
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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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
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 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 ) :   0.9552 B(  0-C ,  2-H ) :   0.9754 B(  0-C ,  3-C ) :   0.7791 
B(  0-C , 14-O ) :   0.6635 B(  3-C ,  4-H ) :   1.0554 B(  3-C ,  5-H ) :   1.0151 
B(  3-C ,  6-C ) :   0.7202 B(  3-C , 14-O ) :   0.1094 B(  6-C ,  7-H ) :   0.9939 
B(  6-C ,  8-H ) :   1.0304 B(  6-C ,  9-C ) :   0.6041 B(  6-C , 12-O ) :  -0.1621 
B(  6-C , 49-O ) :   0.1004 B(  9-C , 10-H ) :   1.0217 B(  9-C , 11-H ) :   1.0271 
B(  9-C , 12-O ) :   0.8430 B( 12-O , 13-H ) :   0.9564 B( 14-O , 15-H ) :   0.9898 
B( 16-O , 17-H ) :   0.8971 B( 16-O , 18-H ) :   0.8899 B( 19-O , 20-H ) :   0.9332 
B( 19-O , 21-H ) :   0.9373 B( 22-O , 23-H ) :   0.9662 B( 22-O , 24-H ) :   0.9066 
B( 25-O , 26-H ) :   0.9419 B( 25-O , 27-H ) :   0.9332 B( 28-O , 29-H ) :   0.9901 
B( 28-O , 30-H ) :   0.9083 B( 31-O , 32-H ) :   0.9361 B( 31-O , 33-H ) :   0.9774 
B( 34-O , 35-H ) :   0.9487 B( 34-O , 36-H ) :   0.9268 B( 37-O , 38-H ) :   0.9723 
B( 37-O , 39-H ) :   0.8372 B( 40-O , 41-H ) :   0.8845 B( 40-O , 42-H ) :   0.9377 
B( 43-O , 44-H ) :   0.9336 B( 43-O , 45-H ) :   0.9332 B( 46-O , 47-H ) :   0.9782 
B( 46-O , 48-H ) :   0.9129 B( 49-O , 50-H ) :   0.8398 B( 49-O , 51-H ) :   0.7967 
B( 52-O , 53-H ) :   0.9542 B( 52-O , 54-H ) :   0.9343 B( 55-O , 56-H ) :   0.9152 
B( 55-O , 57-H ) :   0.9386 B( 58-O , 59-H ) :   0.9619 B( 58-O , 60-H ) :   0.9401 
B( 61-O , 62-H ) :   0.9770 B( 61-O , 63-H ) :   0.9387 B( 64-O , 65-H ) :   0.9343 
B( 64-O , 66-H ) :   0.9514 B( 67-O , 68-H ) :   0.9113 B( 67-O , 69-H ) :   0.9554 
B( 70-O , 71-H ) :   0.8918 B( 70-O , 72-H ) :   0.9112 B( 73-O , 74-H ) :   0.8224 
B( 73-O , 75-H ) :   0.9046 B( 76-O , 77-H ) :   0.8342 B( 76-O , 78-H ) :   0.8462 
B( 79-O , 80-H ) :   0.9246 B( 79-O , 81-H ) :   0.9385 B( 82-O , 83-H ) :   0.9945 
B( 82-O , 84-H ) :   0.9761 B( 85-O , 86-H ) :   0.8873 B( 85-O , 87-H ) :   0.9172 
B( 88-O , 89-H ) :   0.8998 B( 88-O , 90-H ) :   0.9025 B( 91-O , 92-H ) :   0.8811 
B( 91-O , 93-H ) :   0.9404 B( 94-O , 95-H ) :   0.9004 B( 94-O , 96-H ) :   0.9448 
B( 97-O , 98-H ) :   0.9336 B( 97-O , 99-H ) :   0.9587 B(100-O ,101-H ) :   0.8841 
B(100-O ,102-H ) :   0.9455 

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

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

Total SCF time: 0 days 0 hours 9 min 15 sec 

Total time                  ....     555.787 sec
Sum of individual times     ....     538.893 sec  ( 97.0%)

Fock matrix formation       ....     476.025 sec  ( 85.6%)
  Split-RI-J                ....      40.501 sec  (  8.5% of F)
  Chain of spheres X        ....     399.946 sec  ( 84.0% of F)
  XC integration            ....      28.672 sec  (  6.0% of F)
    Basis function eval.    ....       5.221 sec  ( 18.2% of XC)
    Density eval.           ....      11.343 sec  ( 39.6% of XC)
    XC-Functional eval.     ....       0.259 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.524 sec  ( 26.2% of XC)
Diagonalization             ....      10.498 sec  (  1.9%)
Density matrix formation    ....       1.791 sec  (  0.3%)
Population analysis         ....       3.303 sec  (  0.6%)
Initial guess               ....       5.341 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.326 sec  (  2.0%)
SOSCF solution              ....       8.996 sec  (  1.6%)
Grid generation             ....      21.613 sec  (  3.9%)

Maximum memory used throughout the entire SCF-calculation: 1032.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2698.493956670690
-------------------------   --------------------



           ************************************************************
           *        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                  ...  637
Basis set dimensions             ... 2562
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 ( 25.5 sec)
RI-J gradient            (SHARK) ... done ( 10.0 sec)
COSX-gradient                    ... done (114.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1602 FIXED CARTESIAN COORDINATES
   1   C   :    0.019315569   -0.025611008   -0.009531078
   2   H   :    0.007009534   -0.002147839    0.002694502
   3   H   :   -0.011973183   -0.019937817   -0.016115195
   4   C   :   -0.019665538    0.055219908    0.013614664
   5   H   :    0.007263334    0.014155009   -0.023486182
   6   H   :   -0.014785948   -0.024328247    0.009283451
   7   C   :    0.023538094    0.025874450   -0.019642081
   8   H   :    0.003193708   -0.010372815   -0.000801309
   9   H   :   -0.004514518   -0.019144049    0.035999084
  10   C   :   -0.009960041   -0.045972192    0.029279310
  11   H   :   -0.010385537    0.004173095   -0.012246703
  12   H   :    0.008268562    0.019514341   -0.019990511
  13   O   :    0.006880587    0.013712113   -0.007546164
  14   H   :    0.004072363    0.001020695    0.012768439
  15   O   :    0.025310986   -0.006692015   -0.001823317
  16   H   :   -0.026508126    0.016144747   -0.000994456
  17   O   :    0.013014940   -0.005184196    0.030158453
  18   H   :   -0.010109037   -0.006941297   -0.041953525
  19   H   :   -0.005269063    0.015370764    0.003656247
  20   O   :    0.001248207    0.005555139    0.013625113
  21   H   :    0.015092789   -0.003146333   -0.002584687
  22   H   :   -0.017484200   -0.002355027   -0.014949860
  23   O   :    0.013676517    0.002620114   -0.005521177
  24   H   :   -0.005882845   -0.006221803   -0.004025954
  25   H   :   -0.000598183    0.000768906    0.009983848
  26   O   :   -0.019767408   -0.038908910    0.017528445
  27   H   :    0.024420175    0.038110004   -0.022392938
  28   H   :   -0.005716149    0.004057807    0.010497212
  29   O   :    0.002917010    0.001373635   -0.013292810
  30   H   :   -0.010702669    0.025166430    0.022705504
  31   H   :    0.005125302   -0.027577389    0.004207543
  32   O   :   -0.017406755   -0.023162647   -0.030696502
  33   H   :   -0.009748174   -0.002983561    0.009348023
  34   H   :    0.016341896    0.024295910    0.028553697
  35   O   :    0.003617936   -0.011324164   -0.005796789
  36   H   :   -0.010697651    0.008600209    0.003899610
  37   H   :   -0.002502363    0.008068394    0.005706944
  38   O   :   -0.021426947   -0.008019120   -0.002095310
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 597   Q   :   -0.297254661    0.122135573   -0.046720016
 598   Q   :    0.255496731    0.157172038   -0.005732161
 599   Q   :    0.054743615    0.098964414    0.238567416
 600   Q   :   -0.072346437   -0.286852513   -0.045531729
 601   Q   :    0.004625910    0.176210827   -0.187276803
 602   Q   :   -0.096463238    0.012904148   -0.252849941
 603   Q   :    0.048196185   -0.245225635    0.129609545
 604   Q   :    0.050121678    0.221555657    0.134862801
 605   Q   :   -0.124941203   -0.060014924    0.251786587
 606   Q   :    0.285305030    0.034699994   -0.058655298
 607   Q   :   -0.156726590    0.021215597   -0.182698899
 608   Q   :    0.025447961   -0.230570694   -0.170554407
 609   Q   :    0.101161230   -0.000362563    0.290575142
 610   Q   :   -0.135973117    0.231402682   -0.125685074
 611   Q   :   -0.043881493    0.011741625    0.288975697
 612   Q   :    0.149876993   -0.200022171   -0.121325145
 613   Q   :   -0.106678884    0.190601571   -0.163910931
 614   Q   :   -0.168694708   -0.011876053    0.244142192
 615   Q   :   -0.101409511    0.173287499   -0.244670317
 616   Q   :    0.259797274   -0.160088770   -0.000653498
 617   Q   :    0.154513904   -0.226483931   -0.069045480
 618   Q   :    0.031896165    0.145506026    0.231010661
 619   Q   :   -0.186755848    0.080266853   -0.159231863
 620   Q   :   -0.277390522    0.026640619    0.115589569
 621   Q   :    0.178929253   -0.252923295    0.031505707
 622   Q   :    0.098983882    0.222998029   -0.152339244
 623   Q   :    0.082421130    0.274535041    0.102922812
 624   Q   :    0.222276478   -0.236023637   -0.032183777
 625   Q   :   -0.298851153   -0.045810098   -0.064132097
 626   Q   :   -0.159739064   -0.228835678    0.090446910
 627   Q   :   -0.062148818    0.293547208    0.095935386
 628   Q   :    0.212605563   -0.065309023   -0.187156185
 629   Q   :    0.172563561    0.159049244    0.125926414
 630   Q   :    0.059621933   -0.208764560   -0.196681418
 631   Q   :   -0.222568410    0.042363974    0.066146025
 632   Q   :   -0.240231336   -0.143693982    0.113421783
 633   Q   :    0.144921772    0.203784373    0.150843342
 634   Q   :    0.096687638   -0.054200242   -0.261987004
 635   Q   :    0.256264680   -0.109269740    0.150695088
 636   Q   :    0.031089188    0.181794328   -0.241740146
 637   Q   :   -0.287719235   -0.069763615    0.087679813

Difference to translation invariance:
           :   -0.0000684238   -0.0000126680    0.0001825540

Difference to rotation invariance:
           :    0.0008322584   -0.0031374100    0.0010812621

Norm of the cartesian gradient     ...    6.3959784713
RMS gradient                       ...    0.1463108892
MAX gradient                       ...    0.3291270555

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

Total SCF gradient time            ...      187.689 sec

One electron gradient       ....      25.535 sec  ( 13.6%)
RI-J Coulomb gradient       ....      10.046 sec  (  5.4%)
COSX gradient               ....     114.703 sec  ( 61.1%)
XC gradient                 ....      15.484 sec  (  8.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 753.8 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                                         ... final024.orca.gbw
Electron density                                ... final024.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.060607, 21.505764 20.476714)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.05731       0.34538      -1.14214
Nuclear contribution   :      1.14200     -20.09282       8.16296
                        -----------------------------------------
Total Dipole Moment    :      1.19930     -19.74743       7.02083
                        -----------------------------------------
Magnitude (a.u.)       :     20.99265
Magnitude (Debye)      :     53.35908



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002065     0.001363     0.001192 
Rotational constants in MHz :    61.903784    40.856486    35.741500 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    16.591491    -9.934497    -8.168211 
x,y,z [Debye]:    42.172220   -25.251485   -20.761942 

 

Timings for individual modules:

Sum of individual times         ...      765.263 sec (=  12.754 min)
GTO integral calculation        ...       12.717 sec (=   0.212 min)   1.7 %
SCF iterations                  ...      560.435 sec (=   9.341 min)  73.2 %
SCF Gradient evaluation         ...      192.112 sec (=   3.202 min)  25.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 52 seconds 872 msec
