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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final023.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  11.4  12.25  10.92  #1
| 28>   H  10.87  12.85  10.16  #2
| 29>   H  12.01  11.5  10.36  #3
| 30>   C  10.37  11.75  12.02  #4
| 31>   H  10.83  11.81  13.05  #5
| 32>   H  9.53  12.47  12.01  #6
| 33>   C  9.82  10.35  11.91  #7
| 34>   H  8.8  10.39  12.26  #8
| 35>   H  10.26  9.68  12.68  #9
| 36>   C  9.92  9.68  10.59  #10
| 37>   H  9.62  8.7  10.56  #11
| 38>   H  11  9.79  10.36  #12
| 39>   O  9.31  10.48  9.59  #13
| 40>   H  9.36  9.89  8.82  #14
| 41>   O  12.3  13.17  11.6  #15
| 42>   H  13.06  12.66  11.92  #16
| 43>   O  5.98  11.65  12.7  #17
| 44>   H  6.05  10.69  12.56  #18
| 45>   H  5.09  11.84  12.33  #19
| 46>   O  8.45  11.35  14.86  #20
| 47>   H  8.09  11.95  14.24  #21
| 48>   H  9.35  11.6  15.04  #22
| 49>   O  12.62  9  12.9  #23
| 50>   H  13.51  8.76  12.65  #24
| 51>   H  11.99  8.3  12.58  #25
| 52>   O  10.55  15.58  10.16  #26
| 53>   H  11.02  16.39  9.86  #27
| 54>   H  10.97  15.28  10.95  #28
| 55>   O  13.61  15.21  10.27  #29
| 56>   H  13.04  15.25  9.52  #30
| 57>   H  13.17  14.63  10.94  #31
| 58>   O  11.48  13.97  8.21  #32
| 59>   H  10.85  14.2  8.93  #33
| 60>   H  11.47  14.59  7.49  #34
| 61>   O  14.74  12.25  12.1  #35
| 62>   H  15.26  11.66  12.69  #36
| 63>   H  15.17  12.09  11.21  #37
| 64>   O  13.51  12.34  8.52  #38
| 65>   H  14.18  12.89  8.89  #39
| 66>   H  12.79  12.97  8.36  #40
| 67>   O  3.75  12.68  11.11  #41
| 68>   H  3  12.22  10.81  #42
| 69>   H  3.52  13.56  10.91  #43
| 70>   O  15.24  14.67  13.5  #44
| 71>   H  14.36  15.1  13.64  #45
| 72>   H  14.96  13.94  12.93  #46
| 73>   O  15.36  7.51  12.74  #47
| 74>   H  15.79  7.93  12  #48
| 75>   H  15.45  8.02  13.53  #49
| 76>   O  14.74  17.36  11.37  #50
| 77>   H  15.46  16.72  11.5  #51
| 78>   H  14.24  16.82  10.72  #52
| 79>   O  11.69  9.29  7.07  #53
| 80>   H  12.17  10.05  6.68  #54
| 81>   H  12.35  8.71  7.38  #55
| 82>   O  7.84  11.51  17.5  #56
| 83>   H  7.66  11.71  16.54  #57
| 84>   H  7.18  11.94  17.95  #58
| 85>   O  11.07  6.78  12.43  #59
| 86>   H  10.93  6.44  11.56  #60
| 87>   H  10.24  6.82  12.92  #61
| 88>   O  11.1  11.57  15.61  #62
| 89>   H  11.44  12.26  15.02  #63
| 90>   H  11.51  10.68  15.43  #64
| 91>   O  8.9  8.49  15.55  #65
| 92>   H  9.85  8.58  15.67  #66
| 93>   H  8.53  9.43  15.32  #67
| 94>   O  7.6  14.72  9.55  #68
| 95>   H  8.47  15.01  9.91  #69
| 96>   H  7.58  13.74  9.77  #70
| 97>   O  5.93  9.07  12.03  #71
| 98>   H  6.23  8.73  11.14  #72
| 99>   H  5.96  8.29  12.6  #73
|100>   O  14.5  9.87  9.36  #74
|101>   H  14.01  10.71  9.42  #75
|102>   H  13.95  9.23  8.98  #76
|103>   O  12.23  13.84  14.81  #77
|104>   H  12.18  14.46  14.02  #78
|105>   H  11.84  14.44  15.44  #79
|106>   O  11.7  8.71  15.45  #80
|107>   H  12.01  8.34  16.35  #81
|108>   H  12.4  8.6  14.77  #82
|109>   O  11.39  17.91  8.84  #83
|110>   H  11.98  18.56  9.16  #84
|111>   H  11.68  17.89  7.91  #85
|112>   O  9.74  15.4  13.26  #86
|113>   H  9.54  16  12.5  #87
|114>   H  9.05  14.7  13.18  #88
|115>   O  7.53  13.67  13.38  #89
|116>   H  6.92  13.05  12.91  #90
|117>   H  7.12  13.87  14.26  #91
|118>   O  8.92  8.63  6.8  #92
|119>   H  8.43  7.78  7.04  #93
|120>   H  9.87  8.51  6.94  #94
|121>   O  8.51  11.47  6.4  #95
|122>   H  9.45  11.72  6.32  #96
|123>   H  8.6  10.48  6.36  #97
|124>   O  6.94  11.81  9.76  #98
|125>   H  6.39  11.64  10.54  #99
|126>   H  7.75  11.22  9.88  #100
|127>   Q  0.6645  4.34$  2.76$  8.02$
|128>   Q  0.6645  3.3$  2.98$  9.2$
|129>   Q  -1.3290  3.96$  2.6$  8.77$
|130>   Q  0.6645  8.52$  10.23$  18.44$
|131>   Q  0.6645  8.43$  8.69$  18.32$
|132>   Q  -1.3290  8.69$  9.4$  18.68$
|133>   Q  0.6645  21.42$  13.12$  8.81$
|134>   Q  0.6645  22.3$  12.06$  7.88$
|135>   Q  -1.3290  21.73$  12.71$  8.07$
|136>   Q  0.6645  16$  13.88$  9.93$
|137>   Q  0.6645  16.13$  13.14$  8.62$
|138>   Q  -1.3290  15.91$  13.22$  9.43$
|139>   Q  0.6645  3.02$  4.75$  3.81$
|140>   Q  0.6645  3.87$  5.47$  4.9$
|141>   Q  -1.3290  3.67$  4.84$  4.35$
|142>   Q  0.6645  0.64$  9.95$  10.09$
|143>   Q  0.6645  1.98$  10.77$  9.56$
|144>   Q  -1.3290  1.33$  10.53$  10.13$
|145>   Q  0.6645  18.51$  18.89$  10.46$
|146>   Q  0.6645  18.3$  17.74$  9.55$
|147>   Q  -1.3290  18.48$  18.07$  10.26$
|148>   Q  0.6645  8.79$  18.46$  5.57$
|149>   Q  0.6645  9.83$  17.53$  5.86$
|150>   Q  -1.3290  9.13$  17.91$  6.04$
|151>   Q  0.6645  16.14$  10.29$  7.96$
|152>   Q  0.6645  16.67$  11$  6.64$
|153>   Q  -1.3290  16.69$  10.74$  7.47$
|154>   Q  0.6645  15.67$  12.02$  4.29$
|155>   Q  0.6645  15.84$  10.61$  4.55$
|156>   Q  -1.3290  15.7$  11.38$  4.79$
|157>   Q  0.6645  20.78$  14.85$  10.25$
|158>   Q  0.6645  19.68$  13.77$  10.19$
|159>   Q  -1.3290  20.46$  14.08$  10.11$
|160>   Q  0.6645  7.96$  6.21$  1.19$
|161>   Q  0.6645  6.66$  5.3$  0.89$
|162>   Q  -1.3290  7.48$  5.61$  0.78$
|163>   Q  0.6645  13.59$  2.29$  12.4$
|164>   Q  0.6645  12.06$  2.88$  12.31$
|165>   Q  -1.3290  12.71$  2.29$  12.43$
|166>   Q  0.6645  6.74$  21.6$  12.9$
|167>   Q  0.6645  6.79$  20.56$  11.73$
|168>   Q  -1.3290  7.09$  21.17$  12.23$
|169>   Q  0.6645  17.46$  12.28$  10.24$
|170>   Q  0.6645  18.33$  12.37$  11.7$
|171>   Q  -1.3290  18.13$  12.18$  10.83$
|172>   Q  0.6645  5.44$  12.38$  19.35$
|173>   Q  0.6645  6.28$  13.59$  19.18$
|174>   Q  -1.3290  5.76$  13.01$  18.91$
|175>   Q  0.6645  13.15$  4.56$  11.31$
|176>   Q  0.6645  11.7$  4.43$  10.74$
|177>   Q  -1.3290  12.56$  4.36$  10.72$
|178>   Q  0.6645  11.58$  12.98$  5.36$
|179>   Q  0.6645  11.61$  13.82$  4.18$
|180>   Q  -1.3290  11.21$  13.4$  4.77$
|181>   Q  0.6645  16.69$  16.6$  5.27$
|182>   Q  0.6645  17.14$  16.94$  6.71$
|183>   Q  -1.3290  16.69$  17.05$  5.98$
|184>   Q  0.6645  0.8$  8.49$  14.64$
|185>   Q  0.6645  1.99$  8.42$  13.6$
|186>   Q  -1.3290  1.46$  8.15$  14.22$
|187>   Q  0.6645  17.28$  11.22$  13.64$
|188>   Q  0.6645  16.21$  11.52$  14.76$
|189>   Q  -1.3290  16.54$  11.14$  14.05$
|190>   Q  0.6645  8.42$  5.23$  10.4$
|191>   Q  0.6645  8.8$  4.89$  8.98$
|192>   Q  -1.3290  8.55$  5.38$  9.59$
|193>   Q  0.6645  11.44$  12.21$  21.03$
|194>   Q  0.6645  11.24$  11.38$  19.85$
|195>   Q  -1.3290  10.97$  11.77$  20.52$
|196>   Q  0.6645  13.95$  17.03$  7.22$
|197>   Q  0.6645  12.71$  17.16$  6.24$
|198>   Q  -1.3290  13.26$  16.78$  6.76$
|199>   Q  0.6645  11.24$  11.02$  2.52$
|200>   Q  0.6645  12.05$  11.62$  3.72$
|201>   Q  -1.3290  11.92$  11.15$  3.04$
|202>   Q  0.6645  3.77$  9.51$  15.9$
|203>   Q  0.6645  2.83$  8.39$  15.35$
|204>   Q  -1.3290  3.56$  8.73$  15.64$
|205>   Q  0.6645  6.73$  4.44$  16.44$
|206>   Q  0.6645  6.51$  5.76$  15.58$
|207>   Q  -1.3290  6.35$  5.19$  16.23$
|208>   Q  0.6645  6.39$  16.68$  18.36$
|209>   Q  0.6645  6.86$  17.86$  17.3$
|210>   Q  -1.3290  6.73$  17.06$  17.64$
|211>   Q  0.6645  4.49$  4.55$  16.55$
|212>   Q  0.6645  3.96$  3.71$  15.51$
|213>   Q  -1.3290  3.93$  4.01$  16.25$
|214>   Q  0.6645  2.66$  12.26$  7.54$
|215>   Q  0.6645  3.05$  10.97$  7.01$
|216>   Q  -1.3290  2.72$  11.43$  7.57$
|217>   Q  0.6645  10.53$  15.95$  16.67$
|218>   Q  0.6645  10.56$  14.58$  17.55$
|219>   Q  -1.3290  10.89$  15.27$  17.09$
|220>   Q  0.6645  4.44$  14.88$  3.23$
|221>   Q  0.6645  4.31$  14.86$  1.76$
|222>   Q  -1.3290  4.66$  14.64$  2.49$
|223>   Q  0.6645  16.28$  6.35$  15.97$
|224>   Q  0.6645  14.94$  5.53$  15.88$
|225>   Q  -1.3290  15.54$  6.06$  16.23$
|226>   Q  0.6645  9.31$  18.19$  11.48$
|227>   Q  0.6645  8.67$  18.19$  12.95$
|228>   Q  -1.3290  9.29$  18.07$  12.37$
|229>   Q  0.6645  13.67$  11.39$  1.57$
|230>   Q  0.6645  14.5$  10.54$  0.54$
|231>   Q  -1.3290  14.19$  11.24$  0.9$
|232>   Q  0.6645  11.82$  1.98$  17.82$
|233>   Q  0.6645  13.35$  2.25$  18.05$
|234>   Q  -1.3290  12.6$  2.32$  17.66$
|235>   Q  0.6645  14.99$  10.71$  16.95$
|236>   Q  0.6645  13.83$  10.54$  17.75$
|237>   Q  -1.3290  14.56$  10.3$  17.49$
|238>   Q  0.6645  15.09$  17.87$  19.1$
|239>   Q  0.6645  13.81$  17.07$  19.42$
|240>   Q  -1.3290  14.57$  17.18$  19.07$
|241>   Q  0.6645  20.52$  17.2$  10.76$
|242>   Q  0.6645  21.28$  16.23$  11.72$
|243>   Q  -1.3290  21.05$  16.57$  10.97$
|244>   Q  0.6645  8.91$  8.46$  2.08$
|245>   Q  0.6645  7.44$  8.58$  1.82$
|246>   Q  -1.3290  8.15$  8.17$  1.89$
|247>   Q  0.6645  17.04$  11.51$  19.88$
|248>   Q  0.6645  16.51$  12.95$  19.7$
|249>   Q  -1.3290  16.98$  12.34$  20.07$
|250>   Q  0.6645  3.59$  11.8$  16.53$
|251>   Q  0.6645  5.01$  12.05$  15.89$
|252>   Q  -1.3290  4.36$  11.59$  16.2$
|253>   Q  0.6645  7.87$  15.2$  20.73$
|254>   Q  0.6645  8.19$  14.33$  19.57$
|255>   Q  -1.3290  7.7$  14.85$  20$
|256>   Q  0.6645  11.85$  11.36$  17.39$
|257>   Q  0.6645  12.9$  12.14$  18.12$
|258>   Q  -1.3290  12.42$  11.47$  18.01$
|259>   Q  0.6645  15.27$  14.93$  4.5$
|260>   Q  0.6645  14.4$  15.33$  5.72$
|261>   Q  -1.3290  14.93$  14.85$  5.29$
|262>   Q  0.6645  10.33$  4.03$  3.55$
|263>   Q  0.6645  11.87$  3.52$  3.66$
|264>   Q  -1.3290  11.12$  3.91$  3.91$
|265>   Q  0.6645  15.36$  6.65$  19.93$
|266>   Q  0.6645  14.31$  6.59$  18.79$
|267>   Q  -1.3290  14.69$  6.34$  19.54$
|268>   Q  0.6645  6.52$  19.11$  14.45$
|269>   Q  0.6645  7.55$  18.01$  14.63$
|270>   Q  -1.3290  7.07$  18.5$  14.18$
|271>   Q  0.6645  20.15$  9.23$  15.57$
|272>   Q  0.6645  21.1$  10.19$  14.75$
|273>   Q  -1.3290  20.82$  9.43$  15.09$
|274>   Q  0.6645  15.53$  15.35$  16.21$
|275>   Q  0.6645  14.75$  16.33$  17.16$
|276>   Q  -1.3290  15.05$  16.02$  16.41$
|277>   Q  0.6645  8.13$  14.64$  5.75$
|278>   Q  0.6645  9.16$  13.99$  4.89$
|279>   Q  -1.3290  8.41$  14.37$  5.01$
|280>   Q  0.6645  18.88$  8.34$  12.77$
|281>   Q  0.6645  19.83$  7.97$  13.83$
|282>   Q  -1.3290  19.22$  7.82$  13.28$
|283>   Q  0.6645  9.08$  5.49$  14.32$
|284>   Q  0.6645  8.52$  6.93$  14.02$
|285>   Q  -1.3290  8.83$  6.17$  13.86$
|286>   Q  0.6645  17.27$  6.49$  8.88$
|287>   Q  0.6645  16.28$  5.4$  8.6$
|288>   Q  -1.3290  17.01$  5.69$  8.86$
|289>   Q  0.6645  6.24$  11$  2.81$
|290>   Q  0.6645  4.89$  10.18$  2.8$
|291>   Q  -1.3290  5.56$  10.65$  2.46$
|292>   Q  0.6645  16.96$  8.39$  3.66$
|293>   Q  0.6645  15.72$  8.33$  4.49$
|294>   Q  -1.3290  16.3$  8.7$  4.02$
|295>   Q  0.6645  3.98$  9.05$  12.09$
|296>   Q  0.6645  2.64$  9.42$  11.27$
|297>   Q  -1.3290  3.14$  9.18$  11.98$
|298>   Q  0.6645  -0.37$  12.46$  15.36$
|299>   Q  0.6645  0.85$  12.04$  14.5$
|300>   Q  -1.3290  0.07$  11.98$  14.82$
|301>   Q  0.6645  3.98$  12.74$  3.56$
|302>   Q  0.6645  2.52$  12.62$  4.15$
|303>   Q  -1.3290  3.36$  12.51$  4.11$
|304>   Q  0.6645  16.35$  14.83$  18.41$
|305>   Q  0.6645  14.87$  14.25$  18.42$
|306>   Q  -1.3290  15.71$  14.25$  18.26$
|307>   Q  0.6645  18.79$  6.35$  11.67$
|308>   Q  0.6645  18.48$  5.57$  10.47$
|309>   Q  -1.3290  18.9$  5.72$  11.16$
|310>   Q  0.6645  11.7$  1.52$  14.27$
|311>   Q  0.6645  10.46$  0.66$  14.55$
|312>   Q  -1.3290  10.99$  1.32$  14.66$
|313>   Q  0.6645  5.37$  18.4$  10.76$
|314>   Q  0.6645  5.91$  18.55$  12.18$
|315>   Q  -1.3290  5.4$  18.74$  11.54$
|316>   Q  0.6645  12.6$  14.69$  18.14$
|317>   Q  0.6645  13.02$  13.92$  19.43$
|318>   Q  -1.3290  13.05$  14.17$  18.6$
|319>   Q  0.6645  11.08$  9.61$  21.11$
|320>   Q  0.6645  11.76$  8.61$  20.11$
|321>   Q  -1.3290  11.57$  8.94$  20.89$
|322>   Q  0.6645  16.04$  8.78$  9.86$
|323>   Q  0.6645  17.49$  8.87$  10.46$
|324>   Q  -1.3290  16.74$  8.49$  10.25$
|325>   Q  0.6645  5.19$  9.74$  20.31$
|326>   Q  0.6645  4.74$  11.17$  20.69$
|327>   Q  -1.3290  5.04$  10.54$  20.18$
|328>   Q  0.6645  2.3$  11.13$  12.92$
|329>   Q  0.6645  3.13$  11.55$  14.04$
|330>   Q  -1.3290  2.5$  11.65$  13.52$
|331>   Q  0.6645  2.83$  5.01$  12.91$
|332>   Q  0.6645  4.22$  4.54$  13.14$
|333>   Q  -1.3290  3.64$  5.06$  12.84$
|334>   Q  0.6645  5.38$  16.68$  16.41$
|335>   Q  0.6645  5.02$  17.39$  15.03$
|336>   Q  -1.3290  5.02$  16.77$  15.62$
|337>   Q  0.6645  14.09$  17.5$  13.06$
|338>   Q  0.6645  14.26$  17.06$  14.51$
|339>   Q  -1.3290  13.85$  17.34$  13.86$
|340>   Q  0.6645  6.02$  12.48$  8.21$
|341>   Q  0.6645  6.21$  12.92$  6.69$
|342>   Q  -1.3290  5.82$  12.86$  7.45$
|343>   Q  0.6645  13.85$  7.51$  7.16$
|344>   Q  0.6645  13.77$  6.9$  8.57$
|345>   Q  -1.3290  13.62$  7.45$  7.96$
|346>   Q  0.6645  6.4$  8.29$  17.45$
|347>   Q  0.6645  6.41$  6.79$  17.37$
|348>   Q  -1.3290  6.62$  7.51$  17.7$
|349>   Q  0.6645  18.11$  6.69$  14.66$
|350>   Q  0.6645  18.89$  5.63$  15.56$
|351>   Q  -1.3290  18.23$  6.13$  15.3$
|352>   Q  0.6645  2.31$  16.28$  10.33$
|353>   Q  0.6645  2.43$  15.21$  11.43$
|354>   Q  -1.3290  2.59$  15.57$  10.67$
|355>   Q  0.6645  0.96$  7.45$  7.44$
|356>   Q  0.6645  1.78$  6.77$  8.72$
|357>   Q  -1.3290  1.42$  6.85$  7.91$
|358>   Q  0.6645  3.59$  15.76$  7.49$
|359>   Q  0.6645  4.91$  16.41$  6.95$
|360>   Q  -1.3290  4.08$  16.36$  7.14$
|361>   Q  0.6645  15.81$  9.57$  14.7$
|362>   Q  0.6645  15.28$  8.81$  15.99$
|363>   Q  -1.3290  15.72$  8.93$  15.26$
|364>   Q  0.6645  17.68$  15.69$  10.3$
|365>   Q  0.6645  17.39$  15.26$  11.7$
|366>   Q  -1.3290  17.25$  15.27$  10.87$
|367>   Q  0.6645  3.72$  10.38$  4.74$
|368>   Q  0.6645  5.12$  10.3$  5.15$
|369>   Q  -1.3290  4.41$  9.96$  4.89$
|370>   Q  0.6645  12.15$  1.35$  6.85$
|371>   Q  0.6645  12.63$  2.86$  7.08$
|372>   Q  -1.3290  12.71$  2.02$  6.87$
|373>   Q  0.6645  8.86$  10.52$  1.34$
|374>   Q  0.6645  9.12$  10.77$  2.81$
|375>   Q  -1.3290  9.3$  10.44$  2.05$
|376>   Q  0.6645  10.07$  7.84$  4.81$
|377>   Q  0.6645  10.13$  6.42$  4.25$
|378>   Q  -1.3290  10.39$  7.21$  4.34$
|379>   Q  0.6645  18.69$  16.94$  12.29$
|380>   Q  0.6645  18.02$  16.68$  13.68$
|381>   Q  -1.3290  18.54$  16.5$  13.01$
|382>   Q  0.6645  12.22$  22.34$  12.12$
|383>   Q  0.6645  11.67$  21.13$  11.12$
|384>   Q  -1.3290  11.96$  21.51$  11.88$
|385>   Q  0.6645  12.76$  20.95$  15.6$
|386>   Q  0.6645  12.51$  22.24$  16.42$
|387>   Q  -1.3290  12.87$  21.49$  16.23$
|388>   Q  0.6645  5.71$  13.86$  16.64$
|389>   Q  0.6645  5.43$  14.68$  15.34$
|390>   Q  -1.3290  5.72$  14.03$  15.81$
|391>   Q  0.6645  9.98$  20.36$  9.54$
|392>   Q  0.6645  10.81$  21.2$  8.61$
|393>   Q  -1.3290  10.49$  21.02$  9.34$
|394>   Q  0.6645  4.93$  6.44$  13.72$
|395>   Q  0.6645  5.01$  7.54$  14.66$
|396>   Q  -1.3290  5.33$  7.02$  14.12$
|397>   Q  0.6645  7.89$  18.54$  9.51$
|398>   Q  0.6645  9.37$  18.34$  9.17$
|399>   Q  -1.3290  8.72$  18.72$  9.52$
|400>   Q  0.6645  5.77$  4.42$  3.68$
|401>   Q  0.6645  7.28$  4.93$  3.71$
|402>   Q  -1.3290  6.63$  4.36$  3.64$
|403>   Q  0.6645  6.82$  4.15$  11.47$
|404>   Q  0.6645  7.33$  5.27$  12.44$
|405>   Q  -1.3290  6.87$  4.95$  11.78$
|406>   Q  0.6645  13.65$  12.05$  5.37$
|407>   Q  0.6645  13.34$  11.67$  6.83$
|408>   Q  -1.3290  13.16$  11.85$  6.02$
|409>   Q  0.6645  11.24$  18.07$  3.87$
|410>   Q  0.6645  11.98$  16.8$  4.01$
|411>   Q  -1.3290  11.64$  17.5$  4.3$
|412>   Q  0.6645  15.53$  13.05$  16.65$
|413>   Q  0.6645  14.45$  13$  15.43$
|414>   Q  -1.3290  15.09$  12.76$  15.95$
|415>   Q  0.6645  3.26$  14.61$  8.97$
|416>   Q  0.6645  4.11$  13.63$  7.98$
|417>   Q  -1.3290  3.4$  14.09$  8.28$
|418>   Q  0.6645  2.49$  14.88$  14.91$
|419>   Q  0.6645  3.17$  15.86$  15.84$
|420>   Q  -1.3290  2.67$  15.22$  15.66$
|421>   Q  0.6645  10.46$  3.34$  14.83$
|422>   Q  0.6645  10.31$  4.46$  16.05$
|423>   Q  -1.3290  10.14$  4.03$  15.29$
|424>   Q  0.6645  13.33$  1.98$  10.17$
|425>   Q  0.6645  13.83$  1.83$  8.64$
|426>   Q  -1.3290  13.85$  1.71$  9.5$
|427>   Q  0.6645  16.35$  14.05$  6.47$
|428>   Q  0.6645  17.84$  13.68$  6.44$
|429>   Q  -1.3290  17.1$  13.87$  6.83$
|430>   Q  0.6645  8.8$  20.47$  13.85$
|431>   Q  0.6645  10.11$  19.7$  14.12$
|432>   Q  -1.3290  9.56$  20.33$  14.23$
|433>   Q  0.6645  7.58$  13.05$  1.04$
|434>   Q  0.6645  6.46$  14.02$  1.54$
|435>   Q  -1.3290  7.24$  13.7$  1.51$
|436>   Q  0.6645  18.09$  14.86$  17.53$
|437>   Q  0.6645  18.02$  16.38$  17.9$
|438>   Q  -1.3290  18.02$  15.54$  18.02$
|439>   Q  0.6645  6.02$  5.18$  7.3$
|440>   Q  0.6645  6.12$  4.24$  8.57$
|441>   Q  -1.3290  5.89$  4.47$  7.79$
|442>   Q  0.6645  6.1$  16.92$  9.03$
|443>   Q  0.6645  5.94$  18.31$  8.62$
|444>   Q  -1.3290  6.12$  17.71$  9.15$
|445>   Q  0.6645  20.03$  12.1$  13.54$
|446>   Q  0.6645  18.75$  12.66$  14.14$
|447>   Q  -1.3290  19.21$  12.27$  13.56$
|448>   Q  0.6645  2.75$  6.98$  6.5$
|449>   Q  0.6645  3.61$  7.76$  5.56$
|450>   Q  -1.3290  3.41$  7.11$  6.02$
|451>   Q  0.6645  6.99$  20.48$  17.62$
|452>   Q  0.6645  7.99$  19.79$  16.57$
|453>   Q  -1.3290  7.23$  19.93$  16.98$
|454>   Q  0.6645  19.36$  8.13$  17.57$
|455>   Q  0.6645  18.37$  9.28$  17.69$
|456>   Q  -1.3290  19.07$  8.89$  17.41$
|457>   Q  0.6645  7.57$  16.01$  3.85$
|458>   Q  0.6645  6.57$  15.5$  2.89$
|459>   Q  -1.3290  6.94$  16.09$  3.35$
|460>   Q  0.6645  17.64$  15.24$  8.02$
|461>   Q  0.6645  18.73$  16.35$  8.05$
|462>   Q  -1.3290  18.01$  15.96$  8.26$
|463>   Q  0.6645  7.02$  1.65$  10.74$
|464>   Q  0.6645  5.54$  2.05$  10.65$
|465>   Q  -1.3290  6.3$  2.01$  11.02$
|466>   Q  0.6645  12.13$  20.24$  13.32$
|467>   Q  0.6645  12.58$  18.9$  14.08$
|468>   Q  -1.3290  12.4$  19.75$  14$
|469>   Q  0.6645  12.89$  13.81$  22.19$
|470>   Q  0.6645  13.53$  12.62$  21.63$
|471>   Q  -1.3290  13.03$  13.26$  21.6$
|472>   Q  0.6645  13.84$  4.45$  13.87$
|473>   Q  0.6645  14.27$  5.59$  12.99$
|474>   Q  -1.3290  14.14$  4.79$  13.17$
|475>   Q  0.6645  3.78$  2.15$  13.79$
|476>   Q  0.6645  5.35$  2.25$  13.86$
|477>   Q  -1.3290  4.55$  2.53$  13.86$
|478>   Q  0.6645  16.18$  20.81$  10.21$
|479>   Q  0.6645  15.15$  21.96$  10.25$
|480>   Q  -1.3290  15.8$  21.49$  10.53$
|481>   Q  0.6645  7.51$  7.84$  21.62$
|482>   Q  0.6645  7.91$  8.64$  20.51$
|483>   Q  -1.3290  7.36$  8.34$  21.01$
|484>   Q  0.6645  11.57$  4.15$  17.86$
|485>   Q  0.6645  10.26$  4.67$  18.65$
|486>   Q  -1.3290  10.88$  4.67$  18$
|487>   Q  0.6645  14.2$  7.26$  4.57$
|488>   Q  0.6645  15.18$  6.48$  5.51$
|489>   Q  -1.3290  14.65$  7.13$  5.3$
|490>   Q  0.6645  12.15$  4.36$  5.91$
|491>   Q  0.6645  11.71$  4.94$  7.31$
|492>   Q  -1.3290  12.22$  4.52$  6.76$
|493>   Q  0.6645  7.92$  2.41$  17.34$
|494>   Q  0.6645  8.51$  3.04$  15.95$
|495>   Q  -1.3290  8$  2.59$  16.46$
|496>   Q  0.6645  9.17$  12.63$  17.96$
|497>   Q  0.6645  9.79$  12.86$  19.34$
|498>   Q  -1.3290  9.42$  13.09$  18.6$
|499>   Q  0.6645  15.56$  21.48$  12.77$
|500>   Q  0.6645  14.36$  20.73$  13.6$
|501>   Q  -1.3290  15.07$  21.22$  13.47$
|502>   Q  0.6645  2$  13.4$  16.67$
|503>   Q  0.6645  1.1$  12.27$  17.06$
|504>   Q  -1.3290  1.82$  12.58$  16.82$
|505>   Q  0.6645  9.68$  2.85$  11.74$
|506>   Q  0.6645  9.72$  4.17$  12.53$
|507>   Q  -1.3290  9.74$  3.69$  11.83$
|508>   Q  0.6645  16.91$  9.22$  19.74$
|509>   Q  0.6645  16.31$  9.78$  18.49$
|510>   Q  -1.3290  16.88$  9.73$  19.08$
|511>   Q  0.6645  17.25$  18.12$  14.98$
|512>   Q  0.6645  16.52$  16.91$  15.73$
|513>   Q  -1.3290  17.15$  17.33$  15.33$
|514>   Q  0.6645  13.26$  19.39$  5.84$
|515>   Q  0.6645  13.52$  19.3$  7.41$
|516>   Q  -1.3290  13.1$  19.49$  6.7$
|517>   Q  0.6645  13.77$  6.14$  2.54$
|518>   Q  0.6645  13.66$  5.4$  1.24$
|519>   Q  -1.3290  14.04$  5.79$  1.84$
|520>   Q  0.6645  13.34$  14.99$  3.3$
|521>   Q  0.6645  11.99$  15.23$  2.37$
|522>   Q  -1.3290  12.5$  15.22$  3.09$
|523>   Q  0.6645  15.51$  2.67$  10.83$
|524>   Q  0.6645  15.48$  3.51$  12.11$
|525>   Q  -1.3290  15.72$  2.86$  11.61$
|526>   Q  0.6645  10.27$  3.56$  7.27$
|527>   Q  0.6645  9.16$  2.9$  8$
|528>   Q  -1.3290  9.52$  3.53$  7.58$
|529>   Q  0.6645  9.21$  18.47$  18.81$
|530>   Q  0.6645  8.81$  17.17$  19.53$
|531>   Q  -1.3290  9.03$  17.96$  19.49$
|532>   Q  0.6645  10.21$  0.46$  11.99$
|533>   Q  0.6645  8.7$  0.37$  12.31$
|534>   Q  -1.3290  9.44$  0.77$  12.04$
|535>   Q  0.6645  8.56$  4.7$  5.89$
|536>   Q  0.6645  7.71$  5.88$  5.59$
|537>   Q  -1.3290  8.32$  5.34$  5.45$
|538>   Q  0.6645  12.85$  8.77$  2.92$
|539>   Q  0.6645  12.16$  7.82$  3.67$
|540>   Q  -1.3290  12.81$  8.06$  3.25$
|541>   Q  0.6645  7.54$  12.56$  3.54$
|542>   Q  0.6645  7.8$  11.65$  4.67$
|543>   Q  -1.3290  7.64$  11.81$  3.88$
|544>   Q  0.6645  10.17$  18.75$  16.5$
|545>   Q  0.6645  10.24$  20.22$  17.08$
|546>   Q  -1.3290  10.04$  19.37$  17.05$
|547>   Q  0.6645  20.25$  15.83$  13.28$
|548>   Q  0.6645  21.21$  16.91$  13.68$
|549>   Q  -1.3290  21$  16.12$  13.5$
|550>   Q  0.6645  6.45$  3.1$  6.59$
|551>   Q  0.6645  6.8$  2.74$  5.14$
|552>   Q  -1.3290  6.64$  2.58$  5.92$
|553>   Q  0.6645  14.14$  5.07$  7.11$
|554>   Q  0.6645  15.42$  4.22$  6.79$
|555>   Q  -1.3290  14.97$  4.84$  7.16$
|556>   Q  0.6645  8.17$  16.77$  16.31$
|557>   Q  0.6645  8.97$  16.33$  14.98$
|558>   Q  -1.3290  8.83$  16.77$  15.71$
|559>   Q  0.6645  6.36$  7.14$  7.78$
|560>   Q  0.6645  5.81$  7.26$  6.32$
|561>   Q  -1.3290  6.35$  7.01$  6.9$
|562>   Q  0.6645  11.32$  6.88$  18.24$
|563>   Q  0.6645  10.69$  8.34$  18.31$
|564>   Q  -1.3290  11.29$  7.73$  18.18$
|565>   Q  0.6645  14.53$  3.19$  15.79$
|566>   Q  0.6645  13.13$  3.27$  16.18$
|567>   Q  -1.3290  13.8$  3.56$  15.78$
|568>   Q  0.6645  1.82$  13.64$  13.1$
|569>   Q  0.6645  0.94$  14.94$  13.33$
|570>   Q  -1.3290  1.65$  14.49$  13.13$
|571>   Q  0.6645  2.53$  13.25$  18.64$
|572>   Q  0.6645  3.86$  13.66$  18.59$
|573>   Q  -1.3290  3.11$  13.75$  18.85$
|574>   Q  0.6645  3.17$  7.54$  17.39$
|575>   Q  0.6645  3.54$  7.33$  18.89$
|576>   Q  -1.3290  3.04$  7.48$  18.23$
|577>   Q  0.6645  8.27$  3.93$  2.62$
|578>   Q  0.6645  8.97$  4.59$  1.53$
|579>   Q  -1.3290  8.95$  4.09$  2.18$
|580>   Q  0.6645  11.15$  6.63$  1.63$
|581>   Q  0.6645  10.99$  7.2$  0.28$
|582>   Q  -1.3290  11.09$  6.57$  0.82$
|583>   Q  0.6645  7.45$  10.85$  21.43$
|584>   Q  0.6645  8.75$  11.56$  21.37$
|585>   Q  -1.3290  7.99$  11.46$  21.67$
|586>   Q  0.6645  8.23$  5.45$  20.62$
|587>   Q  0.6645  7.84$  6.02$  19.18$
|588>   Q  -1.3290  8.3$  5.55$  19.76$
|589>   Q  0.6645  7.91$  0.61$  8.28$
|590>   Q  0.6645  8.96$  0.55$  9.37$
|591>   Q  -1.3290  8.43$  0.92$  8.85$
|592>   Q  0.6645  20.17$  11.39$  7.48$
|593>   Q  0.6645  18.88$  10.6$  7.38$
|594>   Q  -1.3290  19.7$  10.71$  7.29$
|595>   Q  0.6645  11.83$  20.82$  6.7$
|596>   Q  0.6645  10.3$  21.19$  6.67$
|597>   Q  -1.3290  11.12$  21.36$  6.67$
|598>   Q  0.6645  16.84$  14.05$  14.76$
|599>   Q  0.6645  18.08$  14.76$  14.9$
|600>   Q  -1.3290  17.62$  14.09$  14.96$
|601>   Q  0.6645  5.12$  6.88$  9.93$
|602>   Q  0.6645  6.44$  6.56$  10.27$
|603>   Q  -1.3290  5.9$  7.09$  9.98$
|604>   Q  0.6645  18.45$  9.89$  4.43$
|605>   Q  0.6645  19.71$  10.2$  5.18$
|606>   Q  -1.3290  19.25$  10.15$  4.5$
|607>   Q  0.6645  15.12$  18.19$  9.46$
|608>   Q  0.6645  15.67$  18.2$  8.07$
|609>   Q  -1.3290  15.04$  18.24$  8.66$
|610>   Q  0.6645  3.49$  5.91$  11.14$
|611>   Q  0.6645  3.29$  5.33$  9.75$
|612>   Q  -1.3290  3.33$  5.96$  10.29$
|613>   Q  0.6645  15.69$  14.52$  2.34$
|614>   Q  0.6645  15.11$  16.05$  2.4$
|615>   Q  -1.3290  15.11$  15.16$  2.48$
|616>   Q  0.6645  19.86$  9.23$  10.34$
|617>   Q  0.6645  19.15$  10.51$  10.64$
|618>   Q  -1.3290  19.29$  9.69$  10.74$
|619>   Q  0.6645  19.76$  18.47$  16.89$
|620>   Q  0.6645  18.96$  17.44$  16.29$
|621>   Q  -1.3290  19.56$  17.68$  16.8$
|622>   Q  0.6645  7.13$  15.61$  7.91$
|623>   Q  0.6645  7.41$  16.67$  6.86$
|624>   Q  -1.3290  6.98$  16.1$  7.21$
|625> *
|626> 
|627>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.400000   12.250000   10.920000
  H     10.870000   12.850000   10.160000
  H     12.010000   11.500000   10.360000
  C     10.370000   11.750000   12.020000
  H     10.830000   11.810000   13.050000
  H      9.530000   12.470000   12.010000
  C      9.820000   10.350000   11.910000
  H      8.800000   10.390000   12.260000
  H     10.260000    9.680000   12.680000
  C      9.920000    9.680000   10.590000
  H      9.620000    8.700000   10.560000
  H     11.000000    9.790000   10.360000
  O      9.310000   10.480000    9.590000
  H      9.360000    9.890000    8.820000
  O     12.300000   13.170000   11.600000
  H     13.060000   12.660000   11.920000
  O      5.980000   11.650000   12.700000
  H      6.050000   10.690000   12.560000
  H      5.090000   11.840000   12.330000
  O      8.450000   11.350000   14.860000
  H      8.090000   11.950000   14.240000
  H      9.350000   11.600000   15.040000
  O     12.620000    9.000000   12.900000
  H     13.510000    8.760000   12.650000
  H     11.990000    8.300000   12.580000
  O     10.550000   15.580000   10.160000
  H     11.020000   16.390000    9.860000
  H     10.970000   15.280000   10.950000
  O     13.610000   15.210000   10.270000
  H     13.040000   15.250000    9.520000
  H     13.170000   14.630000   10.940000
  O     11.480000   13.970000    8.210000
  H     10.850000   14.200000    8.930000
  H     11.470000   14.590000    7.490000
  O     14.740000   12.250000   12.100000
  H     15.260000   11.660000   12.690000
  H     15.170000   12.090000   11.210000
  O     13.510000   12.340000    8.520000
  H     14.180000   12.890000    8.890000
  H     12.790000   12.970000    8.360000
  O      3.750000   12.680000   11.110000
  H      3.000000   12.220000   10.810000
  H      3.520000   13.560000   10.910000
  O     15.240000   14.670000   13.500000
  H     14.360000   15.100000   13.640000
  H     14.960000   13.940000   12.930000
  O     15.360000    7.510000   12.740000
  H     15.790000    7.930000   12.000000
  H     15.450000    8.020000   13.530000
  O     14.740000   17.360000   11.370000
  H     15.460000   16.720000   11.500000
  H     14.240000   16.820000   10.720000
  O     11.690000    9.290000    7.070000
  H     12.170000   10.050000    6.680000
  H     12.350000    8.710000    7.380000
  O      7.840000   11.510000   17.500000
  H      7.660000   11.710000   16.540000
  H      7.180000   11.940000   17.950000
  O     11.070000    6.780000   12.430000
  H     10.930000    6.440000   11.560000
  H     10.240000    6.820000   12.920000
  O     11.100000   11.570000   15.610000
  H     11.440000   12.260000   15.020000
  H     11.510000   10.680000   15.430000
  O      8.900000    8.490000   15.550000
  H      9.850000    8.580000   15.670000
  H      8.530000    9.430000   15.320000
  O      7.600000   14.720000    9.550000
  H      8.470000   15.010000    9.910000
  H      7.580000   13.740000    9.770000
  O      5.930000    9.070000   12.030000
  H      6.230000    8.730000   11.140000
  H      5.960000    8.290000   12.600000
  O     14.500000    9.870000    9.360000
  H     14.010000   10.710000    9.420000
  H     13.950000    9.230000    8.980000
  O     12.230000   13.840000   14.810000
  H     12.180000   14.460000   14.020000
  H     11.840000   14.440000   15.440000
  O     11.700000    8.710000   15.450000
  H     12.010000    8.340000   16.350000
  H     12.400000    8.600000   14.770000
  O     11.390000   17.910000    8.840000
  H     11.980000   18.560000    9.160000
  H     11.680000   17.890000    7.910000
  O      9.740000   15.400000   13.260000
  H      9.540000   16.000000   12.500000
  H      9.050000   14.700000   13.180000
  O      7.530000   13.670000   13.380000
  H      6.920000   13.050000   12.910000
  H      7.120000   13.870000   14.260000
  O      8.920000    8.630000    6.800000
  H      8.430000    7.780000    7.040000
  H      9.870000    8.510000    6.940000
  O      8.510000   11.470000    6.400000
  H      9.450000   11.720000    6.320000
  H      8.600000   10.480000    6.360000
  O      6.940000   11.810000    9.760000
  H      6.390000   11.640000   10.540000
  H      7.750000   11.220000    9.880000
  Q      4.340000    2.760000    8.020000
  Q      3.300000    2.980000    9.200000
  Q      3.960000    2.600000    8.770000
  Q      8.520000   10.230000   18.440000
  Q      8.430000    8.690000   18.320000
  Q      8.690000    9.400000   18.680000
  Q     21.420000   13.120000    8.810000
  Q     22.300000   12.060000    7.880000
  Q     21.730000   12.710000    8.070000
  Q     16.000000   13.880000    9.930000
  Q     16.130000   13.140000    8.620000
  Q     15.910000   13.220000    9.430000
  Q      3.020000    4.750000    3.810000
  Q      3.870000    5.470000    4.900000
  Q      3.670000    4.840000    4.350000
  Q      0.640000    9.950000   10.090000
  Q      1.980000   10.770000    9.560000
  Q      1.330000   10.530000   10.130000
  Q     18.510000   18.890000   10.460000
  Q     18.300000   17.740000    9.550000
  Q     18.480000   18.070000   10.260000
  Q      8.790000   18.460000    5.570000
  Q      9.830000   17.530000    5.860000
  Q      9.130000   17.910000    6.040000
  Q     16.140000   10.290000    7.960000
  Q     16.670000   11.000000    6.640000
  Q     16.690000   10.740000    7.470000
  Q     15.670000   12.020000    4.290000
  Q     15.840000   10.610000    4.550000
  Q     15.700000   11.380000    4.790000
  Q     20.780000   14.850000   10.250000
  Q     19.680000   13.770000   10.190000
  Q     20.460000   14.080000   10.110000
  Q      7.960000    6.210000    1.190000
  Q      6.660000    5.300000    0.890000
  Q      7.480000    5.610000    0.780000
  Q     13.590000    2.290000   12.400000
  Q     12.060000    2.880000   12.310000
  Q     12.710000    2.290000   12.430000
  Q      6.740000   21.600000   12.900000
  Q      6.790000   20.560000   11.730000
  Q      7.090000   21.170000   12.230000
  Q     17.460000   12.280000   10.240000
  Q     18.330000   12.370000   11.700000
  Q     18.130000   12.180000   10.830000
  Q      5.440000   12.380000   19.350000
  Q      6.280000   13.590000   19.180000
  Q      5.760000   13.010000   18.910000
  Q     13.150000    4.560000   11.310000
  Q     11.700000    4.430000   10.740000
  Q     12.560000    4.360000   10.720000
  Q     11.580000   12.980000    5.360000
  Q     11.610000   13.820000    4.180000
  Q     11.210000   13.400000    4.770000
  Q     16.690000   16.600000    5.270000
  Q     17.140000   16.940000    6.710000
  Q     16.690000   17.050000    5.980000
  Q      0.800000    8.490000   14.640000
  Q      1.990000    8.420000   13.600000
  Q      1.460000    8.150000   14.220000
  Q     17.280000   11.220000   13.640000
  Q     16.210000   11.520000   14.760000
  Q     16.540000   11.140000   14.050000
  Q      8.420000    5.230000   10.400000
  Q      8.800000    4.890000    8.980000
  Q      8.550000    5.380000    9.590000
  Q     11.440000   12.210000   21.030000
  Q     11.240000   11.380000   19.850000
  Q     10.970000   11.770000   20.520000
  Q     13.950000   17.030000    7.220000
  Q     12.710000   17.160000    6.240000
  Q     13.260000   16.780000    6.760000
  Q     11.240000   11.020000    2.520000
  Q     12.050000   11.620000    3.720000
  Q     11.920000   11.150000    3.040000
  Q      3.770000    9.510000   15.900000
  Q      2.830000    8.390000   15.350000
  Q      3.560000    8.730000   15.640000
  Q      6.730000    4.440000   16.440000
  Q      6.510000    5.760000   15.580000
  Q      6.350000    5.190000   16.230000
  Q      6.390000   16.680000   18.360000
  Q      6.860000   17.860000   17.300000
  Q      6.730000   17.060000   17.640000
  Q      4.490000    4.550000   16.550000
  Q      3.960000    3.710000   15.510000
  Q      3.930000    4.010000   16.250000
  Q      2.660000   12.260000    7.540000
  Q      3.050000   10.970000    7.010000
  Q      2.720000   11.430000    7.570000
  Q     10.530000   15.950000   16.670000
  Q     10.560000   14.580000   17.550000
  Q     10.890000   15.270000   17.090000
  Q      4.440000   14.880000    3.230000
  Q      4.310000   14.860000    1.760000
  Q      4.660000   14.640000    2.490000
  Q     16.280000    6.350000   15.970000
  Q     14.940000    5.530000   15.880000
  Q     15.540000    6.060000   16.230000
  Q      9.310000   18.190000   11.480000
  Q      8.670000   18.190000   12.950000
  Q      9.290000   18.070000   12.370000
  Q     13.670000   11.390000    1.570000
  Q     14.500000   10.540000    0.540000
  Q     14.190000   11.240000    0.900000
  Q     11.820000    1.980000   17.820000
  Q     13.350000    2.250000   18.050000
  Q     12.600000    2.320000   17.660000
  Q     14.990000   10.710000   16.950000
  Q     13.830000   10.540000   17.750000
  Q     14.560000   10.300000   17.490000
  Q     15.090000   17.870000   19.100000
  Q     13.810000   17.070000   19.420000
  Q     14.570000   17.180000   19.070000
  Q     20.520000   17.200000   10.760000
  Q     21.280000   16.230000   11.720000
  Q     21.050000   16.570000   10.970000
  Q      8.910000    8.460000    2.080000
  Q      7.440000    8.580000    1.820000
  Q      8.150000    8.170000    1.890000
  Q     17.040000   11.510000   19.880000
  Q     16.510000   12.950000   19.700000
  Q     16.980000   12.340000   20.070000
  Q      3.590000   11.800000   16.530000
  Q      5.010000   12.050000   15.890000
  Q      4.360000   11.590000   16.200000
  Q      7.870000   15.200000   20.730000
  Q      8.190000   14.330000   19.570000
  Q      7.700000   14.850000   20.000000
  Q     11.850000   11.360000   17.390000
  Q     12.900000   12.140000   18.120000
  Q     12.420000   11.470000   18.010000
  Q     15.270000   14.930000    4.500000
  Q     14.400000   15.330000    5.720000
  Q     14.930000   14.850000    5.290000
  Q     10.330000    4.030000    3.550000
  Q     11.870000    3.520000    3.660000
  Q     11.120000    3.910000    3.910000
  Q     15.360000    6.650000   19.930000
  Q     14.310000    6.590000   18.790000
  Q     14.690000    6.340000   19.540000
  Q      6.520000   19.110000   14.450000
  Q      7.550000   18.010000   14.630000
  Q      7.070000   18.500000   14.180000
  Q     20.150000    9.230000   15.570000
  Q     21.100000   10.190000   14.750000
  Q     20.820000    9.430000   15.090000
  Q     15.530000   15.350000   16.210000
  Q     14.750000   16.330000   17.160000
  Q     15.050000   16.020000   16.410000
  Q      8.130000   14.640000    5.750000
  Q      9.160000   13.990000    4.890000
  Q      8.410000   14.370000    5.010000
  Q     18.880000    8.340000   12.770000
  Q     19.830000    7.970000   13.830000
  Q     19.220000    7.820000   13.280000
  Q      9.080000    5.490000   14.320000
  Q      8.520000    6.930000   14.020000
  Q      8.830000    6.170000   13.860000
  Q     17.270000    6.490000    8.880000
  Q     16.280000    5.400000    8.600000
  Q     17.010000    5.690000    8.860000
  Q      6.240000   11.000000    2.810000
  Q      4.890000   10.180000    2.800000
  Q      5.560000   10.650000    2.460000
  Q     16.960000    8.390000    3.660000
  Q     15.720000    8.330000    4.490000
  Q     16.300000    8.700000    4.020000
  Q      3.980000    9.050000   12.090000
  Q      2.640000    9.420000   11.270000
  Q      3.140000    9.180000   11.980000
  Q     -0.370000   12.460000   15.360000
  Q      0.850000   12.040000   14.500000
  Q      0.070000   11.980000   14.820000
  Q      3.980000   12.740000    3.560000
  Q      2.520000   12.620000    4.150000
  Q      3.360000   12.510000    4.110000
  Q     16.350000   14.830000   18.410000
  Q     14.870000   14.250000   18.420000
  Q     15.710000   14.250000   18.260000
  Q     18.790000    6.350000   11.670000
  Q     18.480000    5.570000   10.470000
  Q     18.900000    5.720000   11.160000
  Q     11.700000    1.520000   14.270000
  Q     10.460000    0.660000   14.550000
  Q     10.990000    1.320000   14.660000
  Q      5.370000   18.400000   10.760000
  Q      5.910000   18.550000   12.180000
  Q      5.400000   18.740000   11.540000
  Q     12.600000   14.690000   18.140000
  Q     13.020000   13.920000   19.430000
  Q     13.050000   14.170000   18.600000
  Q     11.080000    9.610000   21.110000
  Q     11.760000    8.610000   20.110000
  Q     11.570000    8.940000   20.890000
  Q     16.040000    8.780000    9.860000
  Q     17.490000    8.870000   10.460000
  Q     16.740000    8.490000   10.250000
  Q      5.190000    9.740000   20.310000
  Q      4.740000   11.170000   20.690000
  Q      5.040000   10.540000   20.180000
  Q      2.300000   11.130000   12.920000
  Q      3.130000   11.550000   14.040000
  Q      2.500000   11.650000   13.520000
  Q      2.830000    5.010000   12.910000
  Q      4.220000    4.540000   13.140000
  Q      3.640000    5.060000   12.840000
  Q      5.380000   16.680000   16.410000
  Q      5.020000   17.390000   15.030000
  Q      5.020000   16.770000   15.620000
  Q     14.090000   17.500000   13.060000
  Q     14.260000   17.060000   14.510000
  Q     13.850000   17.340000   13.860000
  Q      6.020000   12.480000    8.210000
  Q      6.210000   12.920000    6.690000
  Q      5.820000   12.860000    7.450000
  Q     13.850000    7.510000    7.160000
  Q     13.770000    6.900000    8.570000
  Q     13.620000    7.450000    7.960000
  Q      6.400000    8.290000   17.450000
  Q      6.410000    6.790000   17.370000
  Q      6.620000    7.510000   17.700000
  Q     18.110000    6.690000   14.660000
  Q     18.890000    5.630000   15.560000
  Q     18.230000    6.130000   15.300000
  Q      2.310000   16.280000   10.330000
  Q      2.430000   15.210000   11.430000
  Q      2.590000   15.570000   10.670000
  Q      0.960000    7.450000    7.440000
  Q      1.780000    6.770000    8.720000
  Q      1.420000    6.850000    7.910000
  Q      3.590000   15.760000    7.490000
  Q      4.910000   16.410000    6.950000
  Q      4.080000   16.360000    7.140000
  Q     15.810000    9.570000   14.700000
  Q     15.280000    8.810000   15.990000
  Q     15.720000    8.930000   15.260000
  Q     17.680000   15.690000   10.300000
  Q     17.390000   15.260000   11.700000
  Q     17.250000   15.270000   10.870000
  Q      3.720000   10.380000    4.740000
  Q      5.120000   10.300000    5.150000
  Q      4.410000    9.960000    4.890000
  Q     12.150000    1.350000    6.850000
  Q     12.630000    2.860000    7.080000
  Q     12.710000    2.020000    6.870000
  Q      8.860000   10.520000    1.340000
  Q      9.120000   10.770000    2.810000
  Q      9.300000   10.440000    2.050000
  Q     10.070000    7.840000    4.810000
  Q     10.130000    6.420000    4.250000
  Q     10.390000    7.210000    4.340000
  Q     18.690000   16.940000   12.290000
  Q     18.020000   16.680000   13.680000
  Q     18.540000   16.500000   13.010000
  Q     12.220000   22.340000   12.120000
  Q     11.670000   21.130000   11.120000
  Q     11.960000   21.510000   11.880000
  Q     12.760000   20.950000   15.600000
  Q     12.510000   22.240000   16.420000
  Q     12.870000   21.490000   16.230000
  Q      5.710000   13.860000   16.640000
  Q      5.430000   14.680000   15.340000
  Q      5.720000   14.030000   15.810000
  Q      9.980000   20.360000    9.540000
  Q     10.810000   21.200000    8.610000
  Q     10.490000   21.020000    9.340000
  Q      4.930000    6.440000   13.720000
  Q      5.010000    7.540000   14.660000
  Q      5.330000    7.020000   14.120000
  Q      7.890000   18.540000    9.510000
  Q      9.370000   18.340000    9.170000
  Q      8.720000   18.720000    9.520000
  Q      5.770000    4.420000    3.680000
  Q      7.280000    4.930000    3.710000
  Q      6.630000    4.360000    3.640000
  Q      6.820000    4.150000   11.470000
  Q      7.330000    5.270000   12.440000
  Q      6.870000    4.950000   11.780000
  Q     13.650000   12.050000    5.370000
  Q     13.340000   11.670000    6.830000
  Q     13.160000   11.850000    6.020000
  Q     11.240000   18.070000    3.870000
  Q     11.980000   16.800000    4.010000
  Q     11.640000   17.500000    4.300000
  Q     15.530000   13.050000   16.650000
  Q     14.450000   13.000000   15.430000
  Q     15.090000   12.760000   15.950000
  Q      3.260000   14.610000    8.970000
  Q      4.110000   13.630000    7.980000
  Q      3.400000   14.090000    8.280000
  Q      2.490000   14.880000   14.910000
  Q      3.170000   15.860000   15.840000
  Q      2.670000   15.220000   15.660000
  Q     10.460000    3.340000   14.830000
  Q     10.310000    4.460000   16.050000
  Q     10.140000    4.030000   15.290000
  Q     13.330000    1.980000   10.170000
  Q     13.830000    1.830000    8.640000
  Q     13.850000    1.710000    9.500000
  Q     16.350000   14.050000    6.470000
  Q     17.840000   13.680000    6.440000
  Q     17.100000   13.870000    6.830000
  Q      8.800000   20.470000   13.850000
  Q     10.110000   19.700000   14.120000
  Q      9.560000   20.330000   14.230000
  Q      7.580000   13.050000    1.040000
  Q      6.460000   14.020000    1.540000
  Q      7.240000   13.700000    1.510000
  Q     18.090000   14.860000   17.530000
  Q     18.020000   16.380000   17.900000
  Q     18.020000   15.540000   18.020000
  Q      6.020000    5.180000    7.300000
  Q      6.120000    4.240000    8.570000
  Q      5.890000    4.470000    7.790000
  Q      6.100000   16.920000    9.030000
  Q      5.940000   18.310000    8.620000
  Q      6.120000   17.710000    9.150000
  Q     20.030000   12.100000   13.540000
  Q     18.750000   12.660000   14.140000
  Q     19.210000   12.270000   13.560000
  Q      2.750000    6.980000    6.500000
  Q      3.610000    7.760000    5.560000
  Q      3.410000    7.110000    6.020000
  Q      6.990000   20.480000   17.620000
  Q      7.990000   19.790000   16.570000
  Q      7.230000   19.930000   16.980000
  Q     19.360000    8.130000   17.570000
  Q     18.370000    9.280000   17.690000
  Q     19.070000    8.890000   17.410000
  Q      7.570000   16.010000    3.850000
  Q      6.570000   15.500000    2.890000
  Q      6.940000   16.090000    3.350000
  Q     17.640000   15.240000    8.020000
  Q     18.730000   16.350000    8.050000
  Q     18.010000   15.960000    8.260000
  Q      7.020000    1.650000   10.740000
  Q      5.540000    2.050000   10.650000
  Q      6.300000    2.010000   11.020000
  Q     12.130000   20.240000   13.320000
  Q     12.580000   18.900000   14.080000
  Q     12.400000   19.750000   14.000000
  Q     12.890000   13.810000   22.190000
  Q     13.530000   12.620000   21.630000
  Q     13.030000   13.260000   21.600000
  Q     13.840000    4.450000   13.870000
  Q     14.270000    5.590000   12.990000
  Q     14.140000    4.790000   13.170000
  Q      3.780000    2.150000   13.790000
  Q      5.350000    2.250000   13.860000
  Q      4.550000    2.530000   13.860000
  Q     16.180000   20.810000   10.210000
  Q     15.150000   21.960000   10.250000
  Q     15.800000   21.490000   10.530000
  Q      7.510000    7.840000   21.620000
  Q      7.910000    8.640000   20.510000
  Q      7.360000    8.340000   21.010000
  Q     11.570000    4.150000   17.860000
  Q     10.260000    4.670000   18.650000
  Q     10.880000    4.670000   18.000000
  Q     14.200000    7.260000    4.570000
  Q     15.180000    6.480000    5.510000
  Q     14.650000    7.130000    5.300000
  Q     12.150000    4.360000    5.910000
  Q     11.710000    4.940000    7.310000
  Q     12.220000    4.520000    6.760000
  Q      7.920000    2.410000   17.340000
  Q      8.510000    3.040000   15.950000
  Q      8.000000    2.590000   16.460000
  Q      9.170000   12.630000   17.960000
  Q      9.790000   12.860000   19.340000
  Q      9.420000   13.090000   18.600000
  Q     15.560000   21.480000   12.770000
  Q     14.360000   20.730000   13.600000
  Q     15.070000   21.220000   13.470000
  Q      2.000000   13.400000   16.670000
  Q      1.100000   12.270000   17.060000
  Q      1.820000   12.580000   16.820000
  Q      9.680000    2.850000   11.740000
  Q      9.720000    4.170000   12.530000
  Q      9.740000    3.690000   11.830000
  Q     16.910000    9.220000   19.740000
  Q     16.310000    9.780000   18.490000
  Q     16.880000    9.730000   19.080000
  Q     17.250000   18.120000   14.980000
  Q     16.520000   16.910000   15.730000
  Q     17.150000   17.330000   15.330000
  Q     13.260000   19.390000    5.840000
  Q     13.520000   19.300000    7.410000
  Q     13.100000   19.490000    6.700000
  Q     13.770000    6.140000    2.540000
  Q     13.660000    5.400000    1.240000
  Q     14.040000    5.790000    1.840000
  Q     13.340000   14.990000    3.300000
  Q     11.990000   15.230000    2.370000
  Q     12.500000   15.220000    3.090000
  Q     15.510000    2.670000   10.830000
  Q     15.480000    3.510000   12.110000
  Q     15.720000    2.860000   11.610000
  Q     10.270000    3.560000    7.270000
  Q      9.160000    2.900000    8.000000
  Q      9.520000    3.530000    7.580000
  Q      9.210000   18.470000   18.810000
  Q      8.810000   17.170000   19.530000
  Q      9.030000   17.960000   19.490000
  Q     10.210000    0.460000   11.990000
  Q      8.700000    0.370000   12.310000
  Q      9.440000    0.770000   12.040000
  Q      8.560000    4.700000    5.890000
  Q      7.710000    5.880000    5.590000
  Q      8.320000    5.340000    5.450000
  Q     12.850000    8.770000    2.920000
  Q     12.160000    7.820000    3.670000
  Q     12.810000    8.060000    3.250000
  Q      7.540000   12.560000    3.540000
  Q      7.800000   11.650000    4.670000
  Q      7.640000   11.810000    3.880000
  Q     10.170000   18.750000   16.500000
  Q     10.240000   20.220000   17.080000
  Q     10.040000   19.370000   17.050000
  Q     20.250000   15.830000   13.280000
  Q     21.210000   16.910000   13.680000
  Q     21.000000   16.120000   13.500000
  Q      6.450000    3.100000    6.590000
  Q      6.800000    2.740000    5.140000
  Q      6.640000    2.580000    5.920000
  Q     14.140000    5.070000    7.110000
  Q     15.420000    4.220000    6.790000
  Q     14.970000    4.840000    7.160000
  Q      8.170000   16.770000   16.310000
  Q      8.970000   16.330000   14.980000
  Q      8.830000   16.770000   15.710000
  Q      6.360000    7.140000    7.780000
  Q      5.810000    7.260000    6.320000
  Q      6.350000    7.010000    6.900000
  Q     11.320000    6.880000   18.240000
  Q     10.690000    8.340000   18.310000
  Q     11.290000    7.730000   18.180000
  Q     14.530000    3.190000   15.790000
  Q     13.130000    3.270000   16.180000
  Q     13.800000    3.560000   15.780000
  Q      1.820000   13.640000   13.100000
  Q      0.940000   14.940000   13.330000
  Q      1.650000   14.490000   13.130000
  Q      2.530000   13.250000   18.640000
  Q      3.860000   13.660000   18.590000
  Q      3.110000   13.750000   18.850000
  Q      3.170000    7.540000   17.390000
  Q      3.540000    7.330000   18.890000
  Q      3.040000    7.480000   18.230000
  Q      8.270000    3.930000    2.620000
  Q      8.970000    4.590000    1.530000
  Q      8.950000    4.090000    2.180000
  Q     11.150000    6.630000    1.630000
  Q     10.990000    7.200000    0.280000
  Q     11.090000    6.570000    0.820000
  Q      7.450000   10.850000   21.430000
  Q      8.750000   11.560000   21.370000
  Q      7.990000   11.460000   21.670000
  Q      8.230000    5.450000   20.620000
  Q      7.840000    6.020000   19.180000
  Q      8.300000    5.550000   19.760000
  Q      7.910000    0.610000    8.280000
  Q      8.960000    0.550000    9.370000
  Q      8.430000    0.920000    8.850000
  Q     20.170000   11.390000    7.480000
  Q     18.880000   10.600000    7.380000
  Q     19.700000   10.710000    7.290000
  Q     11.830000   20.820000    6.700000
  Q     10.300000   21.190000    6.670000
  Q     11.120000   21.360000    6.670000
  Q     16.840000   14.050000   14.760000
  Q     18.080000   14.760000   14.900000
  Q     17.620000   14.090000   14.960000
  Q      5.120000    6.880000    9.930000
  Q      6.440000    6.560000   10.270000
  Q      5.900000    7.090000    9.980000
  Q     18.450000    9.890000    4.430000
  Q     19.710000   10.200000    5.180000
  Q     19.250000   10.150000    4.500000
  Q     15.120000   18.190000    9.460000
  Q     15.670000   18.200000    8.070000
  Q     15.040000   18.240000    8.660000
  Q      3.490000    5.910000   11.140000
  Q      3.290000    5.330000    9.750000
  Q      3.330000    5.960000   10.290000
  Q     15.690000   14.520000    2.340000
  Q     15.110000   16.050000    2.400000
  Q     15.110000   15.160000    2.480000
  Q     19.860000    9.230000   10.340000
  Q     19.150000   10.510000   10.640000
  Q     19.290000    9.690000   10.740000
  Q     19.760000   18.470000   16.890000
  Q     18.960000   17.440000   16.290000
  Q     19.560000   17.680000   16.800000
  Q      7.130000   15.610000    7.910000
  Q      7.410000   16.670000    6.860000
  Q      6.980000   16.100000    7.210000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.542878   23.149145   20.635809
   1 H     1.0000    0     1.008   20.541323   24.282981   19.199618
   2 H     1.0000    0     1.008   22.695611   21.731851   19.577563
   3 C     6.0000    0    12.011   19.596460   22.204282   22.714508
   4 H     1.0000    0     1.008   20.465734   22.317666   24.660926
   5 H     1.0000    0     1.008   18.009090   23.564885   22.695611
   6 C     6.0000    0    12.011   18.557111   19.558665   22.506638
   7 H     1.0000    0     1.008   16.629590   19.634255   23.168042
   8 H     1.0000    0     1.008   19.388590   18.292549   23.961727
   9 C     6.0000    0    12.011   18.746083   18.292549   20.012200
  10 H     1.0000    0     1.008   18.179165   16.440617   19.955508
  11 H     1.0000    0     1.008   20.786987   18.500419   19.577563
  12 O     8.0000    0    15.999   17.593350   19.804330   18.122474
  13 H     1.0000    0     1.008   17.687837   18.689391   16.667385
  14 O     8.0000    0    15.999   23.243631   24.887693   21.920823
  15 H     1.0000    0     1.008   24.679823   23.923933   22.525536
  16 O     8.0000    0    15.999   11.300562   22.015309   23.999522
  17 H     1.0000    0     1.008   11.432843   20.201172   23.734960
  18 H     1.0000    0     1.008    9.618706   22.374357   23.300323
  19 O     8.0000    0    15.999   15.968186   21.448392   28.081330
  20 H     1.0000    0     1.008   15.287884   22.582227   26.909700
  21 H     1.0000    0     1.008   17.668939   21.920823   28.421481
  22 O     8.0000    0    15.999   23.848344   17.007535   24.377467
  23 H     1.0000    0     1.008   25.530200   16.554001   23.905036
  24 H     1.0000    0     1.008   22.657816   15.684727   23.772755
  25 O     8.0000    0    15.999   19.936611   29.441933   19.199618
  26 H     1.0000    0     1.008   20.824782   30.972611   18.632700
  27 H     1.0000    0     1.008   20.730296   28.875015   20.692501
  28 O     8.0000    0    15.999   25.719173   28.742734   19.407487
  29 H     1.0000    0     1.008   24.642029   28.818324   17.990193
  30 H     1.0000    0     1.008   24.887693   27.646693   20.673604
  31 O     8.0000    0    15.999   21.694056   26.399474   15.514652
  32 H     1.0000    0     1.008   20.503529   26.834111   16.875254
  33 H     1.0000    0     1.008   21.675159   27.571104   14.154049
  34 O     8.0000    0    15.999   27.854563   23.149145   22.865686
  35 H     1.0000    0     1.008   28.837221   22.034207   23.980625
  36 H     1.0000    0     1.008   28.667145   22.846789   21.183830
  37 O     8.0000    0    15.999   25.530200   23.319220   16.100467
  38 H     1.0000    0     1.008   26.796317   24.358570   16.799665
  39 H     1.0000    0     1.008   24.169597   24.509748   15.798110
  40 O     8.0000    0    15.999    7.086473   23.961727   20.994857
  41 H     1.0000    0     1.008    5.669178   23.092453   20.427940
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 293 Q     0.6645    0     0.000   22.223179   16.270542   38.002393
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 349 Q     0.6645    0     0.000   19.029542   14.815453    9.089583
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 368 Q     0.6645    0     0.000    9.467528   14.248535   27.703385
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 401 Q     0.6645    0     0.000   33.712714   25.851454   12.169836
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 485 Q     0.6645    0     0.000   31.218276   31.955269   29.725392
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 506 Q     0.6645    0     0.000   16.440617    0.699199   23.262529
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 517 Q     0.6645    0     0.000   19.218515   35.432365   31.180481
 518 Q     0.6645    0     0.000   19.350796   38.210262   32.276522
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 520 Q     0.6645    0     0.000   38.266954   29.914365   25.095563
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 524 Q     0.6645    0     0.000   12.850138    5.177850    9.713192
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 527 Q     0.6645    0     0.000   29.139577    7.974644   12.831240
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 529 Q     0.6645    0     0.000   15.439063   31.690707   30.821433
 530 Q     0.6645    0     0.000   16.950843   30.859228   28.308097
 531 Q    -1.3290    0     0.000   16.686282   31.690707   29.687598
 532 Q     0.6645    0     0.000   12.018658   13.492645   14.702069
 533 Q     0.6645    0     0.000   10.979309   13.719412   11.943069
 534 Q    -1.3290    0     0.000   11.999761   13.246980   13.039110
 535 Q     0.6645    0     0.000   21.391700   13.001316   34.468605
 536 Q     0.6645    0     0.000   20.201172   15.760316   34.600886
 537 Q    -1.3290    0     0.000   21.335008   14.607583   34.355221
 538 Q     0.6645    0     0.000   27.457721    6.028226   29.838776
 539 Q     0.6645    0     0.000   24.812104    6.179404   30.575769
 540 Q    -1.3290    0     0.000   26.078221    6.727425   29.819878
 541 Q     0.6645    0     0.000    3.439302   25.775864   24.755412
 542 Q     0.6645    0     0.000    1.776343   28.232508   25.190049
 543 Q    -1.3290    0     0.000    3.118048   27.382132   24.812104
 544 Q     0.6645    0     0.000    4.781007   25.038871   35.224495
 545 Q     0.6645    0     0.000    7.294343   25.813659   35.130009
 546 Q    -1.3290    0     0.000    5.877048   25.983734   35.621338
 547 Q     0.6645    0     0.000    5.990432   14.248535   32.862337
 548 Q     0.6645    0     0.000    6.689631   13.851693   35.696927
 549 Q    -1.3290    0     0.000    5.744767   14.135151   34.449707
 550 Q     0.6645    0     0.000   15.628035    7.426624    4.951082
 551 Q     0.6645    0     0.000   16.950843    8.673843    2.891281
 552 Q    -1.3290    0     0.000   16.913049    7.728980    4.119603
 553 Q     0.6645    0     0.000   21.070446   12.528884    3.080254
 554 Q     0.6645    0     0.000   20.768090   13.606028    0.529123
 555 Q    -1.3290    0     0.000   20.957063   12.415501    1.549575
 556 Q     0.6645    0     0.000   14.078460   20.503529   40.496831
 557 Q     0.6645    0     0.000   16.535104   21.845234   40.383447
 558 Q    -1.3290    0     0.000   15.098912   21.656261   40.950365
 559 Q     0.6645    0     0.000   15.552446   10.299007   38.966153
 560 Q     0.6645    0     0.000   14.815453   11.376151   36.244947
 561 Q    -1.3290    0     0.000   15.684727   10.487980   37.340988
 562 Q     0.6645    0     0.000   14.947734    1.152733   15.646932
 563 Q     0.6645    0     0.000   16.931946    1.039349   17.706734
 564 Q    -1.3290    0     0.000   15.930391    1.738548   16.724076
 565 Q     0.6645    0     0.000   38.115776   21.523981   14.135151
 566 Q     0.6645    0     0.000   35.678029   20.031097   13.946179
 567 Q    -1.3290    0     0.000   37.227605   20.238967   13.776104
 568 Q     0.6645    0     0.000   22.355460   39.344098   12.661165
 569 Q     0.6645    0     0.000   19.464179   40.043297   12.604473
 570 Q    -1.3290    0     0.000   21.013755   40.364550   12.604473
 571 Q     0.6645    0     0.000   31.822988   26.550652   27.892358
 572 Q     0.6645    0     0.000   34.166249   27.892358   28.156919
 573 Q    -1.3290    0     0.000   33.296974   26.626241   28.270303
 574 Q     0.6645    0     0.000    9.675398   13.001316   18.764981
 575 Q     0.6645    0     0.000   12.169836   12.396603   19.407487
 576 Q    -1.3290    0     0.000   11.149384   13.398158   18.859467
 577 Q     0.6645    0     0.000   34.865447   18.689391    8.371487
 578 Q     0.6645    0     0.000   37.246502   19.275207    9.788781
 579 Q    -1.3290    0     0.000   36.377228   19.180720    8.503768
 580 Q     0.6645    0     0.000   28.572659   34.374118   17.876809
 581 Q     0.6645    0     0.000   29.612009   34.393016   15.250090
 582 Q    -1.3290    0     0.000   28.421481   34.468605   16.365028
 583 Q     0.6645    0     0.000    6.595144   11.168281   21.051549
 584 Q     0.6645    0     0.000    6.217199   10.072240   18.424830
 585 Q    -1.3290    0     0.000    6.292788   11.262768   19.445282
 586 Q     0.6645    0     0.000   29.649803   27.438823    4.421959
 587 Q     0.6645    0     0.000   28.553762   30.330104    4.535343
 588 Q    -1.3290    0     0.000   28.553762   28.648248    4.686521
 589 Q     0.6645    0     0.000   37.529961   17.442172   19.539768
 590 Q     0.6645    0     0.000   36.188255   19.861022   20.106686
 591 Q    -1.3290    0     0.000   36.452817   18.311446   20.295659
 592 Q     0.6645    0     0.000   37.340988   34.903242   31.917474
 593 Q     0.6645    0     0.000   35.829207   32.956824   30.783639
 594 Q    -1.3290    0     0.000   36.963043   33.410358   31.747399
 595 Q     0.6645    0     0.000   13.473747   29.498625   14.947734
 596 Q     0.6645    0     0.000   14.002871   31.501735   12.963521
 597 Q    -1.3290    0     0.000   13.190288   30.424591   13.624925

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.103856874780     0.00000000     0.00000000
 H      1   2   0     1.117228714275   106.37575818     0.00000000
 C      1   2   3     1.587734234688   109.67556621   229.64457462
 H      4   1   2     1.129645962238   110.53669759   219.91746531
 H      4   1   2     1.106390527797   106.33961620   335.04104288
 C      4   1   2     1.508177708362   118.57905788    98.21738604
 H      7   4   1     1.079120011862   106.65661171   215.00760290
 H      7   4   1     1.111485492483   111.38717423   106.96065301
 C      7   4   1     1.483677862610   117.35484468   341.05428259
 H     10   7   4     1.025329215423   115.97168746   174.52740630
 H     10   7   4     1.109684639886   101.84318897    52.75301808
 O     10   7   4     1.418485107430   110.09253276   304.55746368
 H     13  10   7     0.971339281611   101.19482934   185.93299095
 O      1   2   3     1.455609837834   105.95957171   115.58643411
 H     15   1   2     0.969587541174   107.84092131   208.37773469
 O      8   7   4     3.119871792238   156.21647642    34.64706811
 H     17   8   7     0.972676719162    61.05646121   145.70538614
 H     17   8   7     0.982395032561   147.55049411    81.79791959
 O      8   7   4     2.793581930068   115.65965495   302.60372141
 H     20   8   7     0.934879671402    69.60825532   112.51665713
 H     20   8   7     0.951262319237    98.50451157     5.60838808
 O      9   7   4     2.465846710564   127.36666454   295.69506178
 H     23   9   7     0.955091618642   159.68379618   326.50979567
 H     23   9   7     0.994635611669    63.84283761   252.19282051
 O      2   1   3     2.748690597357   126.56608292   223.13418620
 H     26   2   1     0.983361581515   139.68166689    87.13772524
 H     26   2   1     0.943663075467    68.43457230   354.82471939
 O     28  26   2     2.727068022621   103.31332273    86.60744878
 H     29  28  26     0.942867965306    67.17111873   343.31271836
 H     29  28  26     0.989393753770    54.24449902   209.11851272
 O      2   1   3     2.330021459129   135.37975414   310.80842261
 H     32   2   1     0.983971544304    48.11419691   219.08657765
 H     32   2   1     0.950210502994   160.91367443   204.64845222
 O     16  15   1     1.738648900727   156.29165995   124.40074600
 H     35  16  15     0.983158176490   135.61936074   166.89459927
 H     35  16  15     1.001299156097   111.13806104   302.74828472
 O      3   1   2     2.518173941570   117.87551578    51.30559909
 H     38   3   1     0.942496684344   109.34520006    64.78940661
 H     38   3   1     0.970000000000    83.97462642   323.81476128
 O     19  17   8     1.997398307799   156.80305584   293.87803974
 H     41  19  17     0.929569792969   122.02502744   143.76595761
 H     41  19  17     0.931289428696   133.96691480   302.12076391
 O     35  16  15     2.840140841578    91.15805977    65.60868872
 H     44  35  16     0.989393753770   106.46835690     6.29568000
 H     44  35  16     0.967574286554    10.20188746   323.74977614
 O     24  23   9     2.234524557932   154.35846179   225.77168124
 H     47  24  23     0.953362470417    95.49239820   171.92342643
 H     47  24  23     0.944616324229    79.07889864   282.91902956
 O     29  28  26     2.666345814031   106.66062791   103.12061973
 H     50  29  28     0.972059668950    80.68773358   142.19844841
 H     50  29  28     0.981885940423    21.19200810   277.71077571
 O     14  13  10     2.975130249250   128.98346056   281.95756586
 H     53  14  13     0.979846926821   117.47392905   307.58178793
 H     53  14  13     0.931718841711   118.98617697    76.90694584
 O     20   8   7     2.714277067655   162.48714923   244.41899840
 H     56  20   8     0.996995486449    27.85370370   254.08625849
 H     56  20   8     0.907193474403   132.36897167   250.82373882
 O     25  23   9     1.783059168957   162.52027062   235.10468742
 H     59  25  23     0.944510455209   117.44098130   220.06317680
 H     59  25  23     0.964676111449   111.46028594    90.69860653
 O     22  20   8     1.840733549431   162.51329135   265.67023947
 H     62  22  20     0.969432823872    97.66455578   158.20132172
 H     62  22  20     0.996293129556   110.47835818    40.73672886
 O     20   8   7     2.976272836956    82.33423252   272.92441676
 H     65  20   8     0.961769203084    95.06867531    92.10805025
 H     65  20   8     1.036050191834    12.22884290   264.65676050
 O     26   2   1     3.132762359324    80.61752782   227.62364116
 H     68  26   2     0.985190336940    10.41672153    99.42541143
 H     68  26   2     1.004589468390   104.11707181    14.38929224
 O     18  17   8     1.708712965948   167.24318605   235.71844343
 H     71  18  17     0.998849337988   125.31000992    64.38001470
 H     71  18  17     0.966540221615   125.45083696   214.55208572
 O     38   3   1     2.790447992707    72.30847044   157.69033507
 H     74  38   3     0.974320275885    22.62821173   337.02565096
 H     74  38   3     0.925472852114   106.12169341    77.36010153
 O     63  62  22     1.778932264028   149.28940639   120.44916109
 H     77  63  62     1.005484957620   128.19426577   203.52836394
 H     77  63  62     0.953414914924   107.41446953   316.76334723
 O     66  65  20     1.867565259904   165.99829614   277.18685273
 H     80  66  65     1.021273714535    99.88415650   208.57614671
 H     80  66  65     0.982089608946   141.24506190   350.74914784
 O     27  26   2     1.867538486886   158.70696753   108.58722103
 H     83  27  26     0.934344690144   120.28240482   163.39756044
 H     83  27  26     0.974371592361   124.30247447   291.21700842
 O     28  26   2     2.619809153354   120.97334537   248.72599495
 H     86  28  26     0.988736567545    56.28974034   333.95685898
 H     86  28  26     0.986154146166   102.97111684    71.20591243
 O     88  86  28     1.846970492455   164.34138609   204.04726578
 H     89  88  86     0.988635423197   143.71010924   150.70287085
 H     89  88  86     0.991211380080   108.90635209   338.65421588
 O     14  13  10     2.421074141781   165.50216818   138.83187129
 H     92  14  13     1.010049503737   109.14016778   274.75641866
 H     92  14  13     0.967729300993    76.43333208   168.27150691
 O     92  14  13     2.897188292120    68.33092068    54.29779601
 H     95  92  14     0.975961064797    97.24524042    77.89083056
 H     95  92  14     0.994886928249    10.67409452   180.63716261
 O     70  68  26     2.033371584340   158.60990795   200.72988766
 H     98  70  68     0.969432823872   109.94136539   263.13190565
 H     98  70  68     1.009257152563   107.55835623   149.44599662
 Q     93  92  14     6.548961749774   169.60938326   112.45152907
 Q    101  93  92     1.588206535687   114.45359198   280.36049677
 Q    101  93  92     0.855862138431   123.48515071   255.26291466
 Q     56  20   8     1.727541605867   113.39684446    50.35569409
 Q    104  56  20     1.547287949930   132.24885983   304.83037622
 Q    105 104  56     0.837436564762    26.46193286   180.33228012
 Q     37  35  16     6.773728663004   133.38266932   147.43789834
 Q    107  37  35     1.662197340871   126.13954225   135.89826622
 Q    108 107  37     0.885155353596    21.67211744    87.98392796
 Q     39  38   3     2.318210516756   169.55492757    75.28008653
 Q    110  39  38     1.510165553838    57.93792715    73.64851790
 Q    110  39  38     0.832886546896    46.16687079    44.15486870
 Q    101  93  92     4.840103304683    74.03808762    30.18932263
 Q    113 101  93     1.558524943657    55.44967363   340.40901404
 Q    113 101  93     0.849823511089    44.13044061     9.02924257
 Q     42  41  19     3.352745143908   166.47652001   353.35728266
 Q    116  42  41     1.657980699526    33.37267602   261.82404555
 Q    117 116  42     0.897217922246    22.94230488   359.82485969
 Q     51  50  29     3.884971042363   100.25015085   136.25000190
 Q    119  51  50     1.481451990447    67.63888404   244.50984486
 Q    120 119  51     0.803367910736    26.68358551   294.34071720
 Q     85  83  27     3.761994152042   111.21904877    97.97749864
 Q    122  85  83     1.424991228043    38.17456004   236.15387479
 Q    122  85  83     0.799374755668    37.18295281   283.56213526
 Q     74  38   3     2.196815877583    84.47881696   184.85661170
 Q    125  74  38     1.589779858974   149.70101031   332.12664147
 Q    125  74  38     0.863191751582   159.57030144    24.51546748
 Q    126 125  74     2.750072726311   138.93216916   337.82360300
 Q    128 126 125     1.443814392503    56.01963687   283.26840064
 Q    128 126 125     0.812711510931    33.77526347   307.73560720
 Q    107  37  35     2.340106835168    69.02508494   322.26185155
 Q    131 107  37     1.542724862054    69.72853802     3.14222079
 Q    132 131 107     0.843148859929    24.03152174    21.25871616
 Q    115 113 101     5.501508883934   104.94088949   148.62559309
 Q    134 115 113     1.614961299846    48.59891126   329.25906852
 Q    134 115 113     0.870919054792    70.67486536   320.97614998
 Q     60  59  25     5.000369986311    93.73671739   116.04571015
 Q    137  60  59     1.642284993538    36.58669586   100.81247599
 Q    137  60  59     0.880511215147    58.26924557   100.25047126
 Q     87  86  28     6.273754856543   125.65725489   201.19693948
 Q    140  87  86     1.566205605915    49.11139109   207.18838510
 Q    141 140  87     0.843860177992    24.31726312   283.40381000
 Q    112 110  39     1.985497418785    92.63064249   209.76790444
 Q    143 112 110     1.701940069450   136.38476266    20.52223972
 Q    143 112 110     0.898331787259   154.53859590     4.55017642
 Q     58  56  20     2.276224944947   162.33439300   128.40802890
 Q    146  58  56     1.482767682410    69.76780572   150.28580647
 Q    147 146  58     0.824439203338    26.63770693    66.99764396
 Q    138 137  60     2.238414617536    80.81960301    15.49789531
 Q    149 138 137     1.563425725770    69.44202857   149.70803363
 Q    149 138 137     0.858020978765    78.31141316   125.56251134
 Q     96  95  92     2.654449095387   157.53248367   138.77478394
 Q    152  96  95     1.448758088847   125.90210507   352.15722502
 Q    152  96  95     0.813265024454    98.18918965   358.15366918
 Q    120 119  51     4.712759276687   142.56642748   104.62070812
 Q    155 120 119     1.546512204931     3.42785599   256.03143560
 Q    155 120 119     0.840595027347    26.28859651   325.72531749
 Q    116  42  41     4.781181862260    88.78680359    45.99172894
 Q    158 116  42     1.581960808617    54.05987887   297.26270156
 Q    158 116  42     0.852994724485    71.27868982   280.70125456
 Q     36  35  16     2.275192299565   146.74221389   204.48531827
 Q    161  36  35     1.577751564727    69.97189786   117.70972548
 Q    161  36  35     0.849764673307    56.39341998   139.68816406
 Q     60  59  25     3.018244522897   128.43218166   221.99062557
 Q    164  60  59     1.508774337003   104.04051257   179.40603700
 Q    165 164  60     0.821401241781    24.49144730   277.23953200
 Q    104  56  20     4.376631124507   104.44305400   113.42080455
 Q    167 104  56     1.456468331273    34.01667338   255.67036511
 Q    168 167 104     0.820914124620    27.52506036   352.93834355
 Q     85  83  27     2.523608527486   122.39001316   291.15196386
 Q    170  85  83     1.585843624069    55.78415891   160.11545956
 Q    171 170  85     0.846935652810    22.48545200   260.97608402
 Q    154 152  96     3.275332044236    96.83045382   276.19588765
 Q    173 154 152     1.567194946393    36.92134370   326.58038337
 Q    174 173 154     0.836779540859    23.42642794   194.32825858
 Q    159 158 116     3.105881517380    85.91396273   135.39002682
 Q    176 159 158     1.562209973083    31.00021191    60.81298738
 Q    176 159 158     0.848587060943    46.26683018    90.53144862
 Q     65  20   8     4.680117519892   143.66234337   265.58989451
 Q    179  65  20     1.590723106012    40.81948784    30.41401635
 Q    179  65  20     0.866602561732    53.72257606     1.66974946
 Q    147 146  58     3.198843541032   146.83991142   124.71475411
 Q    182 147 146     1.654357881475   149.65674664   250.11394082
 Q    183 182 147     0.878919791562    20.09862522     4.64606887
 Q    181 179  65     1.992887352562    95.30240497   187.48836693
 Q    185 181 179     1.438089009763   114.54636868   283.21505609
 Q    186 185 181     0.799061950039    28.93255733   165.87483075
 Q    117 116  42     2.600557632509   137.98811569   234.20756288
 Q    188 117 116     1.448136733876    81.04353476   269.15420065
 Q    189 188 117     0.796303962065    27.92340841     4.43469368
 Q     79  77  63     2.347147204587   168.36204759   279.40527470
 Q    191  79  77     1.628557644052    74.43635817   115.25531086
 Q    191  79  77     0.876584280032    61.49812890   136.12976401
 Q    188 117 116     5.348728820944   173.50494525   246.18006241
 Q    194 188 190     1.475872623230   140.05324297    51.26725106
 Q    194 188 190     0.808455317256   133.05613540    12.99836093
 Q     49  47  24     3.071058449460   113.36740284   134.79745188
 Q    197  49  47     1.573562836368    90.44580269   296.76632652
 Q    197  49  47     0.836241591886   101.32915796   275.70244301
 Q     87  86  28     2.426808603908   152.85585359   236.56731783
 Q    200  87  86     1.603277892319    69.66347659   317.37248648
 Q    201 200  87     0.857438044409    24.65373987    54.63678545
 Q    175 174 173     2.298042645383   110.05107806   133.77291402
 Q    203 175 174     1.572354921765   139.86751398   144.31970475
 Q    204 203 175     0.845990543682    23.14871399   160.03722651
 Q    198 197  49     5.108864844562   149.36629772   184.70217546
 Q    206 198 197     1.570573143792    48.79357222   340.20248059
 Q    207 206 198     0.848233458430    23.86608410   345.27732451
 Q    162 161  36     2.634501850445   147.74629812   124.64606752
 Q    209 162 161     1.419330828243   152.10973744   222.46823115
 Q    209 162 161     0.802869852467   164.60835937   300.45468977
 Q    193 191  79     5.332926026114    97.22838162    98.68509741
 Q    212 193 191     1.542984121759    34.11234301   118.45122387
 Q    213 212 193     0.843919427434    25.75486753    57.97791594
 Q    121 120 119     2.273433526629   103.78196410   235.40494516
 Q    215 121 120     1.562081944073   144.03422782   249.01607901
 Q    215 121 120     0.849646985518   153.87679025   292.01168062
 Q    134 115 113     2.599442247868   107.69019040   123.67561630
 Q    218 134 115     1.497631463345    69.58576107   307.19215350
 Q    219 218 134     0.822860863087    25.62864884     8.12184882
 Q    211 209 162     3.650561600631    84.67705576   145.26193931
 Q    221 211 209     1.544959546396    89.97765046    68.14571845
 Q    221 211 209     0.853580693315   114.85200223    72.59773042
 Q    176 159 158     2.381890005857   119.33831255   285.90986546
 Q    224 176 159     1.577498019016    88.68392362   251.09841302
 Q    225 224 176     0.854517407664    23.47830271   345.25368669
 Q    147 146  58     2.742754090326   137.95640837   244.07417589
 Q    227 147 146     1.484890568358    48.66407299   116.45591213
 Q    227 147 146     0.827224274305    29.97986472   147.66657703
 Q     62  22  20     1.942935922773   130.72573115   299.49780181
 Q    230  62  22     1.497931907665   131.35874009   228.39122205
 Q    231 230  62     0.831504660239    27.29056701   196.31756587
 Q    155 120 119     2.323402677110   133.12867141   226.50827217
 Q    233 155 120     1.550902962793    84.07441911    44.85776820
 Q    234 233 155     0.834386001800    24.48258553   255.65697333
 Q    134 115 113     3.992355194619    89.27765262   216.65199930
 Q    236 134 115     1.625976629598   140.66983522   175.01309279
 Q    236 134 115     0.876413144584   148.50477985   211.87424886
 Q    199 197  49     3.751066515006   107.13354091   227.97125833
 Q    239 199 197     1.551031914565    45.68619438   149.59913462
 Q    239 199 197     0.834925146345    61.27272920   175.34672307
 Q    201 200  87     2.778290841507   143.50696974   220.40593204
 Q    242 201 200     1.517662676618    45.47884414   161.24650330
 Q    243 242 201     0.820365772080    26.48222892   329.22981434
 Q    161  36  35     3.990225557534   159.55219865   193.30756422
 Q    245 161  36     1.580031645253    83.01691584   154.71218111
 Q    245 161  36     0.848115558164   100.18649149   137.55909598
 Q     44  35  16     2.809021181835   134.42689289   100.36020601
 Q    248  44  35     1.572036895241   133.05455491   239.63001523
 Q    248  44  35     0.848115558164   111.11940606   228.94745406
 Q     96  95  92     3.254796460610    81.57886263   176.48114939
 Q    251  96  95     1.490972836775    55.23114157   230.44667560
 Q    251  96  95     0.836002392341    74.30237501   253.35462023
 Q    245 161  36     3.200781154656    55.26150182    63.11102905
 Q    254 245 161     1.470714112260    35.23072513   183.39745449
 Q    254 245 161     0.803803458564    57.11269495   205.20838971
 Q     61  59  25     2.252665088290   137.24415398   224.82905280
 Q    257  61  59     1.573912322844    61.61330665   176.81816731
 Q    258 257  61     0.836241591886    22.03860122    49.61145003
 Q     48  47  24     3.741443571671   131.00572573   233.53854942
 Q    260  48  47     1.498866238195   100.04351700    37.72954365
 Q    261 260  48     0.827405583738    26.32041334   255.62687554
 Q    219 218 134     2.876890682664   114.65039649   170.04557403
 Q    263 219 218     1.579556899893    85.27527936   203.16419033
 Q    263 219 218     0.841070746133    81.02444251   178.81118646
 Q    129 128 126     2.641003597120   144.11063142   235.57861905
 Q    266 129 128     1.493351934408    59.62476932   206.85278755
 Q    266 129 128     0.813203541556    35.53004847   217.24660973
 Q     71  18  17     1.951025371439    94.03531747   307.75696069
 Q    269  71  18     1.613970259949   144.27608095    84.22746648
 Q    269  71  18     0.857088093489   166.91766691    62.65667228
 Q    224 176 159     4.181638434872    98.58660545    27.04859740
 Q    272 224 176     1.550612782096    50.75371854   299.07366041
 Q    273 272 224     0.845221864365    23.53393950   124.86219043
 Q    194 188 190     2.213616949700    48.48414059    15.69971684
 Q    275 194 188     1.579271984175   108.73924751    52.36620931
 Q    276 275 194     0.848115558164    22.57243528   234.86648706
 Q    222 221 211     2.285629016267   148.91715326   286.20685897
 Q    278 222 221     1.589622596719    76.20260848   111.38621768
 Q    279 278 222     0.855102333057    23.68436972   297.73726418
 Q    256 254 245     2.222138609538    83.47737918   183.38762373
 Q    281 256 254     1.464411144454   170.75996198    16.74477820
 Q    281 256 254     0.817985329942   159.26125232   139.06471648
 Q    139 137  60     2.235754906066   118.65450299   234.25879699
 Q    284 139 137     1.534796403436   135.08066370   220.07867497
 Q    284 139 137     0.834386001800   148.38934690   185.30994169
 Q    141 140  87     2.760959977979   139.95357821    91.16922651
 Q    287 141 140     1.526597523907    54.15512466   305.18595940
 Q    288 287 141     0.840119039184    25.69511510    69.20821822
 Q    193 191  79     2.088779547966   142.41664782    90.64478370
 Q    290 193 191     1.559935896119   140.64030186   135.73360056
 Q    290 193 191     0.827345151675   154.06486027   172.85566591
 Q    168 167 104     2.178554566679    90.25822046   277.24607237
 Q    293 168 167     1.569203619675    96.73965715   214.39782874
 Q    293 168 167     0.858719977641   116.34840057   230.34672588
 Q     74  38   3     1.951845280754   148.35886517   224.70171023
 Q    296  74  38     1.571814238388   142.52887695    27.07494421
 Q    296  74  38     0.852173691216   162.82037443    57.63503674
 Q    146  58  56     2.820230487035    95.51901130   358.90057928
 Q    299 146  58     1.546544535408    40.87671284   163.63390523
 Q    299 146  58     0.824257241400    18.89738791   185.81785882
 Q    271 269 270     2.322003445303   115.46534561   253.26649993
 Q    302 271 269     1.455918953788   110.33130851   334.33687788
 Q    302 271 269     0.818779579618   137.87073827   336.64036803
 Q    186 185 181     3.118797845324   119.53415604   279.77326001
 Q    305 186 185     1.485227255338    53.12351760    91.95521655
 Q    305 186 185     0.814555093287    74.74796833    75.47594310
 Q    184 183 182     1.865422204221    92.14268315   108.10097708
 Q    308 184 183     1.593141550522   130.08338792    16.94485171
 Q    309 308 184     0.855862138431    23.07700270   162.11211711
 Q     50  29  28     1.816094711187   107.12052379    43.42972936
 Q    311  50  29     1.524795068198   145.36334680    86.27076219
 Q    312 311  50     0.817924201867    24.44160510   203.71071012
 Q     98  70  68     1.922966458366    79.85389191    17.25100565
 Q    314  98  70     1.593769117532   143.89052161    74.75340176
 Q    315 314  98     0.856329375883    23.06406218   196.45413250
 Q     55  53  14     1.933494246177   153.90199188   161.29367050
 Q    317  55  53     1.538375766840    95.82350647   194.42868090
 Q    317  55  53     0.834565755348    73.84391784   188.06458429
 Q    105 104  56     2.244504399639   105.07258059   328.54190750
 Q    320 105 104     1.502165104108   101.10328726   179.85877420
 Q    321 320 105     0.819390017025    26.21039598    30.94252318
 Q    256 254 245     2.100809367839   122.76977194    96.38062173
 Q    323 256 254     1.594365077390   118.02955181   176.50140848
 Q    323 256 254     0.858836422143   140.03277001   183.84182044
 Q     43  41  19     3.032968842570   170.75730646   228.65287263
 Q    326  43  41     1.539253065613    37.70466135    60.29192161
 Q    326  43  41     0.835523787812    13.19638038    70.61789786
 Q    116  42  41     3.657171037838   123.83794580   281.84714647
 Q    329 116  42     1.665292767053    76.42397135    82.56427101
 Q    330 329 116     0.890000000000    20.70344246   176.61857469
 Q    326  43  41     3.158227350904    82.10334867   242.66930901
 Q    332 326  43     1.567322557740   125.65288885   256.93847054
 Q    332 326  43     0.850058821494   119.18663745   230.61033290
 Q    163 161  36     1.849405309823   126.38673099   115.51673585
 Q    335 163 161     1.588269498542   145.42601419   121.55317839
 Q    335 163 161     0.855160803592   155.09781278    79.80169888
 Q    120 119  51     2.269228943937   122.47840073   320.64975521
 Q    338 120 119     1.492983589997   128.54905369     1.47591367
 Q    338 120 119     0.828371897157   145.82074655    32.48950505
 Q    277 276 275     2.250199991112   105.54656314   221.70099430
 Q    341 277 276     1.460992813124   106.48168170   200.21714878
 Q    341 277 276     0.821583836258   132.01916797   187.20411096
 Q    237 236 134     3.868255420729   107.47567254   180.74488913
 Q    344 237 236     1.601062147451    67.11373882   262.50420720
 Q    345 344 237     0.869540108333    23.33636916   271.20457018
 Q    218 134 115     2.189451986229   133.65606434   253.05841047
 Q    347 218 134     1.513604968279    79.81849211   158.00782343
 Q    347 218 134     0.839106667832    67.19111397   182.20659583
 Q     94  92  14     2.241829609939    89.26578573   197.10177647
 Q    350  94  92     1.527612516314   129.02152761   261.94471039
 Q    351 350  94     0.836540495135    25.16705131   229.83050143
 Q    339 338 120     2.204654167891    85.23540169   335.51812997
 Q    353 339 338     1.564800306748    81.87294346   164.85028625
 Q    353 339 338     0.857029754443    74.35943514   189.21546459
 Q     84  83  27     4.807036509119   142.13500210   279.17367462
 Q    356  84  83     1.663309953075    16.51339440   339.94751901
 Q    357 356  84     0.897830719011    22.53953755    81.90499956
 Q    356  84  83     3.786040147700   106.52372365    82.67025813
 Q    359 356  84     1.548870556244    99.08067996   191.41164660
 Q    359 356  84     0.837018518314   118.27579746   176.36438291
 Q    225 224 176     2.080528778941   107.12650096   197.11543763
 Q    362 225 224     1.562305987955    95.52941140   255.94123135
 Q    362 225 224     0.847289796941    79.94418175   238.52797910
 Q    357 356  84     2.438319093146   148.04769717   209.00376305
 Q    365 357 356     1.503130067559    80.89314200    80.87721303
 Q    366 365 357     0.817129120764    26.86404777   328.17378776
 Q    307 305 186     2.083962571641   128.30961981   280.44234396
 Q    368 307 305     1.449137674619   144.16851529     5.99117461
 Q    368 307 305     0.810185164021   171.17333108     4.07316198
 Q    200  87  86     2.453528071981   121.40317956   203.48643303
 Q    371 200  87     1.531665759884    66.44500853   263.23860482
 Q    372 371 200     0.830301150186    24.52580514   298.86031618
 Q    115 113 101     2.243947414714   120.41443048   118.97582281
 Q    374 115 113     1.594082808389   145.18367111   136.09212055
 Q    374 115 113     0.863017960416   163.62351951   170.28872395
 Q    164  60  59     2.207102172533   127.78557078   331.45045984
 Q    377 164  60     1.566971601530    73.40594029    35.03808555
 Q    377 164  60     0.859418407995    71.16749425    61.02019144
 Q    130 128 126     2.233338308452    83.66424902   103.75689421
 Q    380 130 128     1.540162329107   110.91118083   209.32508672
 Q    380 130 128     0.838212383588   131.78946304   194.65391786
 Q    123 122  85     2.497959167000    96.24321132   252.94982357
 Q    383 123 122     1.476516169908    91.22732447   198.20469860
 Q    383 123 122     0.818413098624    72.94764340   178.54620025
 Q    280 279 278     2.016060514965    93.53849604   208.66346721
 Q    386 280 279     1.630122694769   132.46035201    41.38599437
 Q    387 386 280     0.858836422143    20.23534161   191.89159970
 Q    332 326  43     1.903102729755    47.92508665    13.95742925
 Q    389 332 326     1.631870092869    78.50866656   186.96417924
 Q    389 332 326     0.875271386485    73.63244734   163.45632005
 Q    363 362 225     2.978002686365   109.41048776    67.59550580
 Q    392 363 362     1.512514462741    60.71767335    83.74801572
 Q    393 392 363     0.831865373723    25.60982778   249.52113960
 Q    286 284 139     2.095280410828    91.26513266   288.90592020
 Q    395 286 284     1.662919120102   137.02550570   249.19377285
 Q    395 286 284     0.888875694347   151.81444443   223.47081800
 Q    137  60  59     2.266406847854    83.52349586   188.77190421
 Q    398 137  60     1.616601373252   155.29020843   116.45181198
 Q    399 398 137     0.868562030024    23.48577980    41.48395189
 Q    235 234 233     2.012163015265   112.00976343   142.29071581
 Q    401 235 234     1.535545505675   140.27486546   216.41933689
 Q    401 235 234     0.851175657547   162.54065120   247.62543459
 Q    201 200  87     2.454648651029   108.36269394   152.38871691
 Q    404 201 200     1.543340532741    69.24808437   274.31683476
 Q    405 404 201     0.843504593941    25.40772326   195.31482717
 Q    347 218 134     2.851192732875   151.72665947    83.29684587
 Q    407 347 218     1.563745503591   146.96353707    17.42013105
 Q    408 407 347     0.843623138611    24.64952037    93.53279599
 Q    278 222 221     1.950102561405   101.82256127   325.13941624
 Q    410 278 222     1.565950190779    82.43936472   224.24023693
 Q    410 278 222     0.841070746133    71.05129078   243.81159553
 Q    101  93  92     3.032688576165     6.70306581    19.82961090
 Q    413 101 103     1.583192976235    51.00576816    49.04101836
 Q    414 413 101     0.845103543952    23.19653776    16.94478381
 Q    287 141 140     2.390857586725   125.55379221   189.54477295
 Q    416 287 141     1.458012345627    65.15414584   297.97297504
 Q    416 287 141     0.799312204336    44.53640323   318.04789475
 Q    246 245 161     2.501419596949   117.24404498    10.81820040
 Q    419 246 245     1.520526224700   116.77129527    29.13112200
 Q    420 419 246     0.836719785830    24.77033649   245.81869440
 Q    331 330 329     1.942652825391   112.93309522   110.94730409
 Q    422 331 330     1.493854075872   152.34898686   264.41451847
 Q    423 422 331     0.821035931004    25.02139511   153.89174642
 Q    183 182 147     2.642669105280   130.05620025   195.30595704
 Q    425 183 182     1.605801980320    61.66997510   151.98375620
 Q    426 425 183     0.874814266002    23.61900741    41.99068645
 Q    245 161  36     2.415388167562   113.10243657   314.24990523
 Q    428 245 161     1.522169504359    86.21194191   328.25895239
 Q    428 245 161     0.829035584279    62.42659432   319.55722913
 Q    253 251  96     2.177337824041    95.68773499   173.77267424
 Q    431 253 251     1.477057886476   110.32728372   242.86098618
 Q    431 253 251     0.808269756950   134.81518646   254.83235795
 Q    403 401 235     1.893303990383   111.35374685    76.51296026
 Q    434 403 401     1.555988431834   136.72868445   250.84992476
 Q    434 403 401     0.844334057112   157.02738705   271.45517018
 Q    377 164  60     2.612068146125   106.10158200   250.17633487
 Q    437 377 164     1.535740863557    72.13975161   226.64331755
 Q    438 437 377     0.846226919922    25.38573312   314.35552735
 Q    358 357 356     1.927537288874   112.45797933   182.80804534
 Q    440 358 357     1.604898750700   158.22130899    50.80199436
 Q    441 440 358     0.872525071273    23.84368213   143.65989046
 Q    167 104  56     2.451142590712   165.94080144   359.54554466
 Q    443 167 169     1.462634609190    63.03610282   262.44725959
 Q    444 443 167     0.812711510931    26.39268766    46.33691944
 Q    198 197  49     2.533081127797   129.59537342    47.46450356
 Q    446 198 197     1.502963738751    90.97225098   323.11301213
 Q    447 446 198     0.830240928888    25.49635043   138.45207666
 Q    186 185 181     2.329034134572   162.51480413    33.62263136
 Q    449 186 185     1.574738073459    81.23309634   348.80869038
 Q    450 449 186     0.847584804017    23.06801765   318.17108538
 Q    119  51  50     3.029488405655    76.83734822     2.23140236
 Q    452 119  51     1.544344521148   169.34451463   127.33168639
 Q    452 119  51     0.842140130857   145.83627874   109.60468716
 Q    299 146  58     3.272384451742   128.09251305    53.37851226
 Q    455 299 146     1.425517449911    63.98403432   320.36250959
 Q    456 455 299     0.801560977094    27.34029810   352.35503815
 Q    208 207 206     2.109454905894   117.36970098   107.45519443
 Q    458 208 207     1.615735126808   136.17353031   252.30009954
 Q    458 208 207     0.875271386485   156.27457202   225.23030884
 Q    267 266 129     1.860564430489   136.49891068   145.47090768
 Q    461 267 266     1.566014048468    78.52192023    88.16053298
 Q    462 461 267     0.864580823290    25.32758270    73.10122435
 Q    345 344 237     1.961963302409   124.19712299    19.15760481
 Q    464 345 344     1.577973383806    79.63901981   127.17158926
 Q    465 464 345     0.859651092013    24.12745213    41.47421289
 Q    179  65  20     2.519325306506   123.10727780   190.17467815
 Q    467 179  65     1.636184586164    63.67791059   303.99174060
 Q    468 467 179     0.850117638918    21.59686937   279.56468379
 Q     56  20   8     1.798582775410    96.85046482   145.29894902
 Q    470  56  20     1.530261415576   128.59720444   201.79113707
 Q    470  56  20     0.826861536172   140.17141607   169.90390873
 Q    454 452 119     2.252842648744   114.98016647   313.80628421
 Q    473 454 452     1.640548688701   125.66166106   277.25799130
 Q    474 473 454     0.872410453858    21.95882460   183.18604660
 Q    394 393 392     2.186641260015   136.43370945   150.92492436
 Q    476 394 393     1.496328840864   158.94563779   147.97755768
 Q    477 476 394     0.819817052762    27.11416632   132.98134259
 Q    138 137  60     2.447488508655   156.10634512   141.10621585
 Q    479 138 137     1.538863216793    81.06294251   173.88614701
 Q    479 138 137     0.846935652810    83.92699431   198.82665769
 Q    221 211 209     2.297955613148    65.88139948   239.56722908
 Q    482 221 211     1.495359488551    72.56827991    20.02551202
 Q    483 482 221     0.821888070238    25.69354813    45.03894151
 Q    354 353 339     2.087223035519   126.62573512   225.26178423
 Q    485 354 353     1.599843742370    86.47516220   165.11327158
 Q    486 485 354     0.856329375883    22.23720531    41.96230180
 Q    171 170  85     2.331394432523    89.99845030    85.36215950
 Q    488 171 170     1.593925970677    79.36668289   318.92197048
 Q    489 488 171     0.846522297403    23.11184986   259.26974338
 Q    461 267 266     2.358007633575   112.65107499   337.59781171
 Q    491 461 267     1.499899996666   173.65338857    41.52284185
 Q    492 491 461     0.810246875958    23.97936012   345.84689269
 Q    153 152  96     2.266318600727   129.15336277   178.02513161
 Q    494 153 152     1.656804152578    70.77646650   180.44098818
 Q    495 494 153     0.882383136738    21.46907249    57.06469310
 Q    400 399 398     2.333688068273   121.59021929   248.77507290
 Q    497 400 399     1.531306631606   133.48014540   129.23616968
 Q    497 400 399     0.829819257429   144.08600195   164.14175575
 Q    465 464 345     1.994893480866    85.94134908   291.08845094
 Q    500 465 464     1.483441943589   146.93304821   173.75735298
 Q    500 465 464     0.812096053432   133.20013583   209.78751228
 Q    183 182 147     2.859143228312    92.71072380   263.38183016
 Q    503 183 182     1.538960688257    81.56026325    11.21940597
 Q    504 503 183     0.821035931004    25.14531049   230.57395218
 Q    479 138 137     2.460792555255    77.22081536    26.69544306
 Q    506 479 138     1.546156525065    82.36969327   154.55433057
 Q    506 479 138     0.831564790019    56.26239343   159.37475937
 Q    502 500 465     2.268611910398    95.01343319    82.38797253
 Q    509 502 500     1.484890568358   143.37708737   233.67190840
 Q    509 502 500     0.812896057316   159.09920371   277.22210655
 Q    175 174 173     2.558065675467   120.27953903   221.17154230
 Q    512 175 174     1.393233648747   115.41036523    75.60754001
 Q    512 175 174     0.783964284901   143.54419412    63.24411764
 Q    263 219 218     2.157892490371   118.24498844     9.57027097
 Q    515 263 219     1.473974219585    85.37084843   289.34749999
 Q    516 515 263     0.821766390162    26.93144050    34.12601491
 Q    426 425 183     2.416381592381   139.96948240   272.27432722
 Q    518 426 425     1.581834378182    68.24334144   303.26726357
 Q    518 426 425     0.838927887247    61.51871232   327.64867239
 Q    355 353 339     1.856313551101    98.41070974   111.33016041
 Q    521 355 353     1.499333185119   111.63152710    70.18855106
 Q    521 355 353     0.833666600027   137.86454758    70.38288729
 Q    415 414 413     1.905387099778   107.79455595   126.13588497
 Q    524 415 414     1.534470592745   146.18592784   201.70199720
 Q    525 524 415     0.812157620170    25.00758704   189.75785904
 Q    466 465 464     2.027658748409   108.59059132   136.22688171
 Q    527 466 465     1.569490363143   126.16792169   154.51919287
 Q    528 527 466     0.850764362206    23.83346845   197.14141465
 Q    183 182 147     1.970862755242    96.67334769   344.24506514
 Q    530 183 182     1.613226580490   153.45571223   146.61633724
 Q    531 530 183     0.863770802933    23.64238047    91.76568087
 Q    413 101 103     2.046362626711   143.19193514   335.73663396
 Q    533 413 101     1.564768353463    78.24045756   244.64552303
 Q    534 533 413     0.830963296422    25.47953345   298.42088445
 Q    460 458 208     2.266120032125   116.31229579   170.26471205
 Q    536 460 458     1.591665794066   145.32243924   168.34572790
 Q    536 460 458     0.852642949892   163.32103700   135.69965954
 Q    198 197  49     2.377351467495   131.44882955   127.22325528
 Q    539 198 197     1.455506784594    95.83361795   161.67395554
 Q    539 198 197     0.818474190186    73.10149460   178.93274195
 Q    304 302 271     2.144504604798   111.61469588   150.26527725
 Q    542 304 302     1.586600138661   155.20454413   113.69983982
 Q    543 542 304     0.864060183089    23.64778386   142.29205497
 Q    476 394 393     2.045556159092   115.24435984     8.37671917
 Q    545 476 394     1.392659326612   101.02726017   315.73942676
 Q    545 476 394     0.794040301244   113.43963145   343.43324986
 Q    178 176 159     2.151906131782   107.69708192   221.64204852
 Q    548 178 176     1.559166443969   144.47342554   329.52123455
 Q    549 548 178     0.841486779456    23.13584969   121.60958606
 Q    375 374 115     1.779943819338   109.60851320   187.68887257
 Q    551 375 374     1.453856939317   118.15581414   121.08824138
 Q    552 551 375     0.820304821393    28.05198905   128.84817585
 Q    513 512 175     2.568618305627    94.76695686   108.77290552
 Q    554 513 512     1.474109900923   126.21904535   339.28602230
 Q    554 513 512     0.814432317630   148.53702531     2.72899826
 Q    456 455 299     2.437642303538    99.32076236    60.39821162
 Q    557 456 455     1.482464164828   104.68181442   121.96158662
 Q    558 557 456     0.823164625090    28.04712762   200.75675510
 Q    455 299 146     2.688958906343   123.85003751   238.85564045
 Q    560 455 299     1.597059798505    87.28925139    30.47552236
 Q    560 455 299     0.868619594529   106.70556001    44.62093191
 Q    501 500 465     2.623928352680   142.86946197   212.64243317
 Q    563 501 500     1.514661678396    77.35687048    92.68055199
 Q    564 563 501     0.829578206078    24.26738564    28.83030720
 Q    109 108 107     2.126993182876    87.53725587   250.57021686
 Q    566 109 108     1.515981530231   164.97182225   138.03849313
 Q    567 566 109     0.832225930863    25.81850451   213.00363985
 Q    490 489 488     1.838967101391   120.32934986   203.39421825
 Q    569 490 489     1.574388770285   147.25667706   254.32195725
 Q    570 569 490     0.837436564762    25.32929977   184.00599165
 Q     44  35  16     2.128849454518   100.13168890   150.03248345
 Q    572  44  35     1.435722814474   124.25049404   129.94914496
 Q    572  44  35     0.806225774830   149.26124209   111.41114280
 Q     72  71  18     2.473600614489   123.75620399   212.66783477
 Q    575  72  71     1.400142849855    68.22838417   242.98744727
 Q    575  72  71     0.809320702812    48.94644402   215.40376875
 Q    266 129 128     2.250111108368    66.74250415    69.16882702
 Q    578 266 129     1.498732798066   149.97925370   140.74149146
 Q    579 578 266     0.822496200599    26.30006761   111.82940811
 Q     52  50  29     2.058858907259    79.71901838   212.84902887
 Q    581  52  50     1.494891300396   136.94983449   145.70895289
 Q    581  52  50     0.805543294926   127.34640733   180.80660545
 Q    307 305 186     1.906567596494    91.47590357   179.71832542
 Q    584 307 305     1.519374871452   130.98779307   277.04906530
 Q    585 584 307     0.830722577038    27.06090330   170.60322816
 Q    233 155 120     2.238325266801   109.68157810   204.28911522
 Q    587 233 155     1.637345412550    74.15747653   294.48057340
 Q    587 233 155     0.874985714169    65.62139647   272.31375975
 Q    297 296  74     2.400187492676   154.21093805   276.96761526
 Q    590 297 296     1.494155279748    69.46643233    90.44416923
 Q    590 297 296     0.834565755348    51.99783288   113.88847181
 Q    411 410 278     2.900999827646   126.17318489   192.57505152
 Q    593 411 410     1.435583505060    45.11926689    51.79245265
 Q    593 411 410     0.819878039711    36.65144703     8.33429034
 Q     68  26   2     1.924214125299   105.60417362   235.97878546
 Q    596  68  26     1.518057969908   150.16046058   345.52382889
 Q    597 596  68     0.795172937165    25.21488688   187.49553071

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.085987184381     0.00000000     0.00000000
 H      1   2   0     2.111256298932   106.37575818     0.00000000
 C      1   2   3     3.000382877011   109.67556621   229.64457462
 H      4   1   2     2.134721496919   110.53669759   219.91746531
 H      4   1   2     2.090775094702   106.33961620   335.04104288
 C      4   1   2     2.850042830089   118.57905788    98.21738604
 H      7   4   1     2.039241288052   106.65661171   215.00760290
 H      7   4   1     2.100403182619   111.38717423   106.96065301
 C      7   4   1     2.803744831295   117.35484468   341.05428259
 H     10   7   4     1.937591414258   115.97168746   174.52740630
 H     10   7   4     2.097000064404   101.84318897    52.75301808
 O     10   7   4     2.680548378088   110.09253276   304.55746368
 H     13  10   7     1.835565225364   101.19482934   185.93299095
 O      1   2   3     2.750703951348   105.95957171   115.58643411
 H     15   1   2     1.832254915681   107.84092131   208.37773469
 O      8   7   4     5.895703260275   156.21647642    34.64706811
 H     17   8   7     1.838092616057    61.05646121   145.70538614
 H     17   8   7     1.856457566864   147.55049411    81.79791959
 O      8   7   4     5.279104780499   115.65965495   302.60372141
 H     20   8   7     1.766666547119    69.60825532   112.51665713
 H     20   8   7     1.797625264877    98.50451157     5.60838808
 O      9   7   4     4.659774971197   127.36666454   295.69506178
 H     23   9   7     1.804861592037   159.68379618   326.50979567
 H     23   9   7     1.879588909099    63.84283761   252.19282051
 O      2   1   3     5.194272455890   126.56608292   223.13418620
 H     26   2   1     1.858284079683   139.68166689    87.13772524
 H     26   2   1     1.783264775327    68.43457230   354.82471939
 O     28  26   2     5.153411711327   103.31332273    86.60744878
 H     29  28  26     1.781762234876    67.17111873   343.31271836
 H     29  28  26     1.869683233238    54.24449902   209.11851272
 O      2   1   3     4.403102443913   135.37975414   310.80842261
 H     32   2   1     1.859436742306    48.11419691   219.08657765
 H     32   2   1     1.795637620234   160.91367443   204.64845222
 O     16  15   1     3.285570265418   156.29165995   124.40074600
 H     35  16  15     1.857899699892   135.61936074   166.89459927
 H     35  16  15     1.892181183149   111.13806104   302.74828472
 O      3   1   2     4.758659107143   117.87551578    51.30559909
 H     38   3   1     1.781060615540   109.34520006    64.78940661
 H     38   3   1     1.833034349904    83.97462642   323.81476128
 O     19  17   8     3.774535782099   156.80305584   293.87803974
 H     41  19  17     1.756632331077   122.02502744   143.76595761
 H     41  19  17     1.759881971650   133.96691480   302.12076391
 O     35  16  15     5.367088372347    91.15805977    65.60868872
 H     44  35  16     1.869683233238   106.46835690     6.29568000
 H     44  35  16     1.828450415811    10.20188746   323.74977614
 O     24  23   9     4.222639454012   154.35846179   225.77168124
 H     47  24  23     1.801593975447    95.49239820   171.92342643
 H     47  24  23     1.785066154424    79.07889864   282.91902956
 O     29  28  26     5.038663366846   106.66062791   103.12061973
 H     50  29  28     1.836926560146    80.68773358   142.19844841
 H     50  29  28     1.855495522147    21.19200810   277.71077571
 O     14  13  10     5.622181383827   128.98346056   281.95756586
 H     53  14  13     1.851642344856   117.47392905   307.58178793
 H     53  14  13     1.760693444649   118.98617697    76.90694584
 O     20   8   7     5.129240309452   162.48714923   244.41899840
 H     56  20   8     1.884048426145    27.85370370   254.08625849
 H     56  20   8     1.714347217103   132.36897167   250.82373882
 O     25  23   9     3.369493509905   162.52027062   235.10468742
 H     59  25  23     1.784866090971   117.44098130   220.06317680
 H     59  25  23     1.822973658574   111.46028594    90.69860653
 O     22  20   8     3.478482293945   162.51329135   265.67023947
 H     62  22  20     1.831962542352    97.66455578   158.20132172
 H     62  22  20     1.882721163968   110.47835818    40.73672886
 O     20   8   7     5.624340561675    82.33423252   272.92441676
 H     65  20   8     1.817480397868    95.06867531    92.10805025
 H     65  20   8     1.957851123564    12.22884290   264.65676050
 O     26   2   1     5.920062901780    80.61752782   227.62364116
 H     68  26   2     1.861739926602    10.41672153    99.42541143
 H     68  26   2     1.898398972279   104.11707181    14.38929224
 O     18  17   8     3.228999547123   167.24318605   235.71844343
 H     71  18  17     1.887551697847   125.31000992    64.38001470
 H     71  18  17     1.826496316272   125.45083696   214.55208572
 O     38   3   1     5.273182497166    72.30847044   157.69033507
 H     74  38   3     1.841198488149    22.62821173   337.02565096
 H     74  38   3     1.748890234874   106.12169341    77.36010153
 O     63  62  22     3.361694789810   149.28940639   120.44916109
 H     77  63  62     1.900091201679   128.19426577   203.52836394
 H     77  63  62     1.801693081203   107.41446953   316.76334723
 O     66  65  20     3.529186878444   165.99829614   277.18685273
 H     80  66  65     1.929927628244    99.88415650   208.57614671
 H     80  66  65     1.855880399878   141.24506190   350.74914784
 O     27  26   2     3.529136284772   158.70696753   108.58722103
 H     83  27  26     1.765655579055   120.28240482   163.39756044
 H     83  27  26     1.841295462235   124.30247447   291.21700842
 O     28  26   2     4.950721822980   120.97334537   248.72599495
 H     86  28  26     1.868441331253    56.28974034   333.95685898
 H     86  28  26     1.863561262084   102.97111684    71.20591243
 O     88  86  28     3.490268408174   164.34138609   204.04726578
 H     89  88  86     1.868250196136   143.71010924   150.70287085
 H     89  88  86     1.873118049177   108.90635209   338.65421588
 O     14  13  10     4.575167077884   165.50216818   138.83187129
 H     92  14  13     1.908716943767   109.14016778   274.75641866
 H     92  14  13     1.828743350647    76.43333208   168.27150691
 O     92  14  13     5.474892430511    68.33092068    54.29779601
 H     95  92  14     1.844299129837    97.24524042    77.89083056
 H     95  92  14     1.880063828608    10.67409452   180.63716261
 O     70  68  26     3.842515422900   158.60990795   200.72988766
 H     98  70  68     1.831962542352   109.94136539   263.13190565
 H     98  70  68     1.907219617046   107.55835623   149.44599662
 Q     93  92  14    12.375744168598   169.60938326   112.45152907
 Q    101  93  92     3.001275396553   114.45359198   280.36049677
 Q    101  93  92     1.617345050027   123.48515071   255.26291466
 Q     56  20   8     3.264580520042   113.39684446    50.35569409
 Q    104  56  20     2.923950475685   132.24885983   304.83037622
 Q    105 104  56     1.582525761932    26.46193286   180.33228012
 Q     37  35  16    12.800492078570   133.38266932   147.43789834
 Q    107  37  35     3.141097754779   126.13954225   135.89826622
 Q    108 107  37     1.672701204271    21.67211744    87.98392796
 Q     39  38   3     4.380782997446   169.55492757    75.28008653
 Q    110  39  38     2.853799313636    57.93792715    73.64851790
 Q    110  39  38     1.573927474260    46.16687079    44.15486870
 Q    101  93  92     9.146469705737    74.03808762    30.18932263
 Q    113 101  93     2.945185316396    55.44967363   340.40901404
 Q    113 101  93     1.605933698126    44.13044061     9.02924257
 Q     42  41  19     6.335770118821   166.47652001   353.35728266
 Q    116  42  41     3.133129457431    33.37267602   261.82404555
 Q    117 116  42     1.695496155491    22.94230488   359.82485969
 Q     51  50  29     7.341531308281   100.25015085   136.25000190
 Q    119  51  50     2.799538542498    67.63888404   244.50984486
 Q    120 119  51     1.518145336071    26.68358551   294.34071720
 Q     85  83  27     7.109138664773   111.21904877    97.97749864
 Q    122  85  83     2.692843164242    38.17456004   236.15387479
 Q    122  85  83     1.510599366584    37.18295281   283.56213526
 Q     74  38   3     4.151380375281    84.47881696   184.85661170
 Q    125  74  38     3.004248546685   149.70101031   332.12664147
 Q    125  74  38     1.631196011551   159.57030144    24.51546748
 Q    126 125  74     5.196884301094   138.93216916   337.82360300
 Q    128 126 125     2.728413790045    56.01963687   283.26840064
 Q    128 126 125     1.535802181545    33.77526347   307.73560720
 Q    107  37  35     4.422161042585    69.02508494   322.26185155
 Q    131 107  37     2.915327489274    69.72853802     3.14222079
 Q    132 131 107     1.593320435394    24.03152174    21.25871616
 Q    115 113 101    10.396345113969   104.94088949   148.62559309
 Q    134 115 113     3.051834573590    48.59891126   329.25906852
 Q    134 115 113     1.645798498371    70.67486536   320.97614998
 Q     60  59  25     9.449329842407    93.73671739   116.04571015
 Q    137  60  59     3.103468871635    36.58669586   100.81247599
 Q    137  60  59     1.663925054474    58.26924557   100.25047126
 Q     87  86  28    11.855678510225   125.65725489   201.19693948
 Q    140  87  86     2.959699664592    49.11139109   207.18838510
 Q    141 140  87     1.594664631726    24.31726312   283.40381000
 Q    112 110  39     3.752046361110    92.63064249   209.76790444
 Q    143 112 110     3.216200627608   136.38476266    20.52223972
 Q    143 112 110     1.697601055316   154.53859590     4.55017642
 Q     58  56  20     4.301441765150   162.33439300   128.40802890
 Q    146  58  56     2.802024839984    69.76780572   150.28580647
 Q    147 146  58     1.557964308376    26.63770693    66.99764396
 Q    138 137  60     4.229990601310    80.81960301    15.49789531
 Q    149 138 137     2.954446452433    69.44202857   149.70803363
 Q    149 138 137     1.621424667024    78.31141316   125.56251134
 Q     96  95  92     5.016181826716   157.53248367   138.77478394
 Q    152  96  95     2.737756022224   125.90210507   352.15722502
 Q    152  96  95     1.536848170515    98.18918965   358.15366918
 Q    120 119  51     8.905824368035   142.56642748   104.62070812
 Q    155 120 119     2.922484530086     3.42785599   256.03143560
 Q    155 120 119     1.588494391221    26.28859651   325.72531749
 Q    116  42  41     9.035124316142    88.78680359    45.99172894
 Q    158 116  42     2.989472682883    54.05987887   297.26270156
 Q    158 116  42     1.611926422957    71.27868982   280.70125456
 Q     36  35  16     4.299490348184   146.74221389   204.48531827
 Q    161  36  35     2.981518364701    69.97189786   117.70972548
 Q    161  36  35     1.605822510831    56.39341998   139.68816406
 Q     60  59  25     5.703655553484   128.43218166   221.99062557
 Q    164  60  59     2.851170294825   104.04051257   179.40603700
 Q    165 164  60     1.552223393030    24.49144730   277.23953200
 Q    104  56  20     8.270634214513   104.44305400   113.42080455
 Q    167 104  56     2.752326268835    34.01667338   255.67036511
 Q    168 167 104     1.551302874999    27.52506036   352.93834355
 Q     85  83  27     4.768928986177   122.39001316   291.15196386
 Q    170  85  83     2.996810140715    55.78415891   160.11545956
 Q    171 170  85     1.600476436864    22.48545200   260.97608402
 Q    154 152  96     6.189480561263    96.83045382   276.19588765
 Q    173 154 152     2.961569247148    36.92134370   326.58038337
 Q    174 173 154     1.581284166692    23.42642794   194.32825858
 Q    159 158 116     5.869265472255    85.91396273   135.39002682
 Q    176 159 158     2.952149012807    31.00021191    60.81298738
 Q    176 159 158     1.603597145972    46.26683018    90.53144862
 Q     65  20   8     8.844140387163   143.66234337   265.58989451
 Q    179  65  20     3.006031025263    40.81948784    30.41401635
 Q    179  65  20     1.637641508628    53.72257606     1.66974946
 Q    147 146  58     6.044938237813   146.83991142   124.71475411
 Q    182 147 146     3.126283323483   149.65674664   250.11394082
 Q    183 182 147     1.660917699736    20.09862522     4.64606887
 Q    181 179  65     3.766011312097    95.30240497   187.48836693
 Q    185 181 179     2.717594384653   114.54636868   283.21505609
 Q    186 185 181     1.510008249611    28.93255733   165.87483075
 Q    117 116  42     4.914341720920   137.98811569   234.20756288
 Q    188 117 116     2.736581831496    81.04353476   269.15420065
 Q    189 188 117     1.504796407659    27.92340841     4.43469368
 Q     79  77  63     4.435465412668   168.36204759   279.40527470
 Q    191  79  77     3.077527940562    74.43635817   115.25531086
 Q    191  79  77     1.656504222562    61.49812890   136.12976401
 Q    188 117 116    10.107632636196   173.50494525   246.18006241
 Q    194 188 190     2.788995066457   140.05324297    51.26725106
 Q    194 188 190     1.527759141127   133.05613540    12.99836093
 Q     49  47  24     5.803459410744   113.36740284   134.79745188
 Q    197  49  47     2.973602815253    90.44580269   296.76632652
 Q    197  49  47     1.580267590459   101.32915796   275.70244301
 Q     87  86  28     4.586003640829   152.85585359   236.56731783
 Q    200  87  86     3.029756133054    69.66347659   317.37248648
 Q    201 200  87     1.620323080738    24.65373987    54.63678545
 Q    175 174 173     4.342671243846   110.05107806   133.77291402
 Q    203 175 174     2.971320187460   139.86751398   144.31970475
 Q    204 203 175     1.598690439447    23.14871399   160.03722651
 Q    198 197  49     9.654355411440   149.36629772   184.70217546
 Q    206 198 197     2.967953115058    48.79357222   340.20248059
 Q    207 206 198     1.602928934061    23.86608410   345.27732451
 Q    162 161  36     4.978486996650   147.74629812   124.64606752
 Q    209 162 161     2.682146558810   152.10973744   222.46823115
 Q    209 162 161     1.517204142344   164.60835937   300.45468977
 Q    193 191  79    10.077769681816    97.22838162    98.68509741
 Q    212 193 191     2.915817419113    34.11234301   118.45122387
 Q    213 212 193     1.594776596945    25.75486753    57.97791594
 Q    121 120 119     4.296166749003   103.78196410   235.40494516
 Q    215 121 120     2.951907073042   144.03422782   249.01607901
 Q    215 121 120     1.605600113141   153.87679025   292.01168062
 Q    134 115 113     4.912233949415   107.69019040   123.67561630
 Q    218 134 115     2.830113315265    69.58576107   307.19215350
 Q    219 218 134     1.554981677556    25.62864884     8.12184882
 Q    211 209 162     6.898561660201    84.67705576   145.26193931
 Q    221 211 209     2.919550430676    89.97765046    68.14571845
 Q    221 211 209     1.613033743568   114.85200223    72.59773042
 Q    176 159 158     4.501119792193   119.33831255   285.90986546
 Q    224 176 159     2.981039232744    88.68392362   251.09841302
 Q    225 224 176     1.614803877152    23.47830271   345.25368669
 Q    147 146  58     5.183054083408   137.95640837   244.07417589
 Q    227 147 146     2.806036513040    48.66407299   116.45591213
 Q    227 147 146     1.563227329769    29.97986472   147.66657703
 Q     62  22  20     3.671616789798   130.72573115   299.49780181
 Q    230  62  22     2.830681072748   131.35874009   228.39122205
 Q    231 230  62     1.571316086932    27.29056701   196.31756587
 Q    155 120 119     4.390594758557   133.12867141   226.50827217
 Q    233 155 120     2.930781859966    84.07441911    44.85776820
 Q    234 233 155     1.576761033380    24.48258553   255.65697333
 Q    134 115 113     7.544457947167    89.27765262   216.65199930
 Q    236 134 115     3.072650530097   140.66983522   175.01309279
 Q    236 134 115     1.656180823433   148.50477985   211.87424886
 Q    199 197  49     7.088488423484   107.13354091   227.97125833
 Q    239 199 197     2.931025543500    45.68619438   149.59913462
 Q    239 199 197     1.577779868917    61.27272920   175.34672307
 Q    201 200  87     5.250208810829   143.50696974   220.40593204
 Q    242 201 200     2.867966822482    45.47884414   161.24650330
 Q    243 242 201     1.550266638874    26.48222892   329.22981434
 Q    161  36  35     7.540433516313   159.55219865   193.30756422
 Q    245 161  36     2.985827092457    83.01691584   154.71218111
 Q    245 161  36     1.602706134848   100.18649149   137.55909598
 Q     44  35  16     5.308280738053   134.42689289   100.36020601
 Q    248  44  35     2.970719204426   133.05455491   239.63001523
 Q    248  44  35     1.602706134848   111.11940606   228.94745406
 Q     96  95  92     6.150673932209    81.57886263   176.48114939
 Q    251  96  95     2.817530334620    55.23114157   230.44667560
 Q    251  96  95     1.579815568828    74.30237501   253.35462023
 Q    245 161  36     6.048599796916    55.26150182    63.11102905
 Q    254 245 161     2.779246893464    35.23072513   183.39745449
 Q    254 245 161     1.518968402185    57.11269495   205.20838971
 Q     61  59  25     4.256920088313   137.24415398   224.82905280
 Q    257  61  59     2.974263248979    61.61330665   176.81816731
 Q    258 257  61     1.580267590459    22.03860122    49.61145003
 Q     48  47  24     7.070303695979   131.00572573   233.53854942
 Q    260  48  47     2.832446701569   100.04351700    37.72954365
 Q    261 260  48     1.563569954941    26.32041334   255.62687554
 Q    219 218 134     5.436535507465   114.65039649   170.04557403
 Q    263 219 218     2.984929953744    85.27527936   203.16419033
 Q    263 219 218     1.589393369443    81.02444251   178.81118646
 Q    129 128 126     4.990773517257   144.11063142   235.57861905
 Q    266 129 128     2.822026177593    59.62476932   206.85278755
 Q    266 129 128     1.536731984677    35.53004847   217.24660973
 Q     71  18  17     3.686903632352    94.03531747   307.75696069
 Q    269  71  18     3.049961779597   144.27608095    84.22746648
 Q    269  71  18     1.619661769338   166.91766691    62.65667228
 Q    224 176 159     7.902151432987    98.58660545    27.04859740
 Q    272 224 176     2.930233497919    50.75371854   299.07366041
 Q    273 272 224     1.597237846051    23.53393950   124.86219043
 Q    194 188 190     4.183129800340    48.48414059    15.69971684
 Q    275 194 188     2.984391541065   108.73924751    52.36620931
 Q    276 275 194     1.602706134848    22.57243528   234.86648706
 Q    222 221 211     4.319212884488   148.91715326   286.20685897
 Q    278 222 221     3.003951364092    76.20260848   111.38621768
 Q    279 278 222     1.615909225955    23.68436972   297.73726418
 Q    256 254 245     4.199233403640    83.47737918   183.38762373
 Q    281 256 254     2.767336010480   170.75996198    16.74477820
 Q    281 256 254     1.545768255155   159.26125232   139.06471648
 Q    139 137  60     4.224964475036   118.65450299   234.25879699
 Q    284 139 137     2.900344873821   135.08066370   220.07867497
 Q    284 139 137     1.576761033380   148.38934690   185.30994169
 Q    141 140  87     5.217458225097   139.95357821    91.16922651
 Q    287 141 140     2.884851236907    54.15512466   305.18595940
 Q    288 287 141     1.587594903951    25.69511510    69.20821822
 Q    193 191  79     3.947221299791   142.41664782    90.64478370
 Q    290 193 191     2.947851630138   140.64030186   135.73360056
 Q    290 193 191     1.563455754893   154.06486027   172.85566591
 Q    168 167 104     4.116871498828    90.25822046   277.24607237
 Q    293 168 167     2.965365089543    96.73965715   214.39782874
 Q    293 168 167     1.622745583469   116.34840057   230.34672588
 Q     74  38   3     3.688453036411   148.35886517   224.70171023
 Q    296  74  38     2.970298443952   142.52887695    27.07494421
 Q    296  74  38     1.610374894930   162.82037443    57.63503674
 Q    146  58  56     5.329463255031    95.51901130   358.90057928
 Q    299 146  58     2.922545625833    40.87671284   163.63390523
 Q    299 146  58     1.557620450147    18.89738791   185.81785882
 Q    271 269 270     4.387950593645   115.46534561   253.26649993
 Q    302 271 269     2.751288095845   110.33130851   334.33687788
 Q    302 271 269     1.547269169526   137.87073827   336.64036803
 Q    186 185 181     5.893673794727   119.53415604   279.77326001
 Q    305 186 185     2.806672759225    53.12351760    91.95521655
 Q    305 186 185     1.539286047303    74.74796833    75.47594310
 Q    184 183 182     3.525137090113    92.14268315   108.10097708
 Q    308 184 183     3.010601223057   130.08338792    16.94485171
 Q    309 308 184     1.617345050027    23.07700270   162.11211711
 Q     50  29  28     3.431921637406   107.12052379    43.42972936
 Q    311  50  29     2.881445089247   145.36334680    86.27076219
 Q    312 311  50     1.545652739835    24.44160510   203.71071012
 Q     98  70  68     3.633879971028    79.85389191    17.25100565
 Q    314  98  70     3.011787152838   143.89052161    74.75340176
 Q    315 314  98     1.618228000850    23.06406218   196.45413250
 Q     55  53  14     3.653774606787   153.90199188   161.29367050
 Q    317  55  53     2.907108890388    95.82350647   194.42868090
 Q    317  55  53     1.577100718357    73.84391784   188.06458429
 Q    105 104  56     4.241498621700   105.07258059   328.54190750
 Q    320 105 104     2.838680654698   101.10328726   179.85877420
 Q    321 320 105     1.548422729046    26.21039598    30.94252318
 Q    256 254 245     3.969954364792   122.76977194    96.38062173
 Q    323 256 254     3.012913353755   118.02955181   176.50140848
 Q    323 256 254     1.622965631688   140.03277001   183.84182044
 Q     43  41  19     5.731480485173   170.75730646   228.65287263
 Q    326  43  41     2.908766744808    37.70466135    60.29192161
 Q    326  43  41     1.578911137342    13.19638038    70.61789786
 Q    116  42  41     6.911051686422   123.83794580   281.84714647
 Q    329 116  42     3.146947262531    76.42397135    82.56427101
 Q    330 329 116     1.681856259190    20.70344246   176.61857469
 Q    326  43  41     5.968184761869    82.10334867   242.66930901
 Q    332 326  43     2.961810397645   125.65288885   256.93847054
 Q    332 326  43     1.606378370348   119.18663745   230.61033290
 Q    163 161  36     3.494869546184   126.38673099   115.51673585
 Q    335 163 161     3.001394379106   145.42601419   121.55317839
 Q    335 163 161     1.616019719253   155.09781278    79.80169888
 Q    120 119  51     4.288221239208   122.47840073   320.64975521
 Q    338 120 119     2.821330107533   128.54905369     1.47591367
 Q    338 120 119     1.565396022664   145.82074655    32.48950505
 Q    277 276 275     4.252261729754   105.54656314   221.70099430
 Q    341 277 276     2.760876300432   106.48168170   200.21714878
 Q    341 277 276     1.552568446584   132.01916797   187.20411096
 Q    237 236 134     7.309943361234   107.47567254   180.74488913
 Q    344 237 236     3.025568982070    67.11373882   262.50420720
 Q    345 344 237     1.643192667210    23.33636916   271.20457018
 Q    218 134 115     4.137464637342   133.65606434   253.05841047
 Q    347 218 134     2.860298864991    79.81849211   158.00782343
 Q    347 218 134     1.585681799350    67.19111397   182.20659583
 Q     94  92  14     4.236444001701    89.26578573   197.10177647
 Q    350  94  92     2.886769294584   129.02152761   261.94471039
 Q    351 350  94     1.580832435739    25.16705131   229.83050143
 Q    339 338 120     4.166192597322    85.23540169   335.51812997
 Q    353 339 338     2.957044034031    81.87294346   164.85028625
 Q    353 339 338     1.619551524518    74.35943514   189.21546459
 Q     84  83  27     9.083982517995   142.13500210   279.17367462
 Q    356  84  83     3.143200287138    16.51339440   339.94751901
 Q    357 356  84     1.696654173553    22.53953755    81.90499956
 Q    356  84  83     7.154579011185   106.52372365    82.67025813
 Q    359 356  84     2.926941168196    99.08067996   191.41164660
 Q    359 356  84     1.581735768633   118.27579746   176.36438291
 Q    225 224 176     3.931629605939   107.12650096   197.11543763
 Q    362 225 224     2.952330454620    95.52941140   255.94123135
 Q    362 225 224     1.601145672284    79.94418175   238.52797910
 Q    357 356  84     4.607755313157   148.04769717   209.00376305
 Q    365 357 356     2.840504171349    80.89314200    80.87721303
 Q    366 365 357     1.544150254295    26.86404777   328.17378776
 Q    307 305 186     3.938118533743   128.30961981   280.44234396
 Q    368 307 305     2.738473335377   144.16851529     5.99117461
 Q    368 307 305     1.531028077766   171.17333108     4.07316198
 Q    200  87  86     4.636496117932   121.40317956   203.48643303
 Q    371 200  87     2.894428814885    66.44500853   263.23860482
 Q    372 371 200     1.569041782531    24.52580514   298.86031618
 Q    115 113 101     4.240446072729   120.41443048   118.97582281
 Q    374 115 113     3.012379942646   145.18367111   136.09212055
 Q    374 115 113     1.630867593841   163.62351951   170.28872395
 Q    164  60  59     4.170818655670   127.78557078   331.45045984
 Q    377 164  60     2.961147186523    73.40594029    35.03808555
 Q    377 164  60     1.624065425560    71.16749425    61.02019144
 Q    130 128 126     4.220397767370    83.66424902   103.75689421
 Q    380 130 128     2.910485003794   110.91118083   209.32508672
 Q    380 130 128     1.583991847042   131.78946304   194.65391786
 Q    123 122  85     4.720458719348    96.24321132   252.94982357
 Q    383 123 122     2.790211193433    91.22732447   198.20469860
 Q    383 123 122     1.546576620814    72.94764340   178.54620025
 Q    280 279 278     3.809802242696    93.53849604   208.66346721
 Q    386 280 279     3.080485457803   132.46035201    41.38599437
 Q    387 386 280     1.622965631688    20.23534161   191.89159970
 Q    332 326  43     3.596342963954    47.92508665    13.95742925
 Q    389 332 326     3.083787561659    78.50866656   186.96417924
 Q    389 332 326     1.654023213315    73.63244734   163.45632005
 Q    363 362 225     5.627609503313   109.41048776    67.59550580
 Q    392 363 362     2.858238108175    60.71767335    83.74801572
 Q    393 392 363     1.571997736629    25.60982778   249.52113960
 Q    286 284 139     3.959506150235    91.26513266   288.90592020
 Q    395 286 284     3.142461719854   137.02550570   249.19377285
 Q    395 286 284     1.679731629414   151.81444443   223.47081800
 Q    137  60  59     4.282888250488    83.52349586   188.77190421
 Q    398 137  60     3.054933863167   155.29020843   116.45181198
 Q    399 398 137     1.641344367069    23.48577980    41.48395189
 Q    235 234 233     3.802437035656   112.00976343   142.29071581
 Q    401 235 234     2.901760471900   140.27486546   216.41933689
 Q    401 235 234     1.608488884624   162.54065120   247.62543459
 Q    201 200  87     4.638613705445   108.36269394   152.38871691
 Q    404 201 200     2.916490938260    69.24808437   274.31683476
 Q    405 404 201     1.593992675253    25.40772326   195.31482717
 Q    347 218 134     5.387973420161   151.72665947    83.29684587
 Q    407 347 218     2.955050744937   146.96353707    17.42013105
 Q    408 407 347     1.594216692214    24.64952037    93.53279599
 Q    278 222 221     3.685159774115   101.82256127   325.13941624
 Q    410 278 222     2.959216999934    82.43936472   224.24023693
 Q    410 278 222     1.589393369443    71.05129078   243.81159553
 Q    101  93  92     5.730950858423     6.70306581    19.82961090
 Q    413 101 103     2.991801142232    51.00576816    49.04101836
 Q    414 413 101     1.597014252875    23.19653776    16.94478381
 Q    287 141 140     4.518066064118   125.55379221   189.54477295
 Q    416 287 141     2.755244033111    65.15414584   297.97297504
 Q    416 287 141     1.510481161695    44.53640323   318.04789475
 Q    246 245 161     4.726997984257   117.24404498    10.81820040
 Q    419 246 245     2.873378144128   116.77129527    29.13112200
 Q    420 419 246     1.581171246053    24.77033649   245.81869440
 Q    331 330 329     3.671081813278   112.93309522   110.94730409
 Q    422 331 330     2.822975087440   152.34898686   264.41451847
 Q    423 422 331     1.551533055707    25.02139511   153.89174642
 Q    183 182 147     4.993920871553   130.05620025   195.30595704
 Q    425 183 182     3.034525968113    61.66997510   151.98375620
 Q    426 425 183     1.653159380790    23.61900741    41.99068645
 Q    245 161  36     4.564422143807   113.10243657   314.24990523
 Q    428 245 161     2.876483492645    86.21194191   328.25895239
 Q    428 245 161     1.566650209562    62.42659432   319.55722913
 Q    253 251  96     4.114572188466    95.68773499   173.77267424
 Q    431 253 251     2.791234889388   110.32728372   242.86098618
 Q    431 253 251     1.527408482967   134.81518646   254.83235795
 Q    403 401 235     3.577826030084   111.35374685    76.51296026
 Q    434 403 401     2.940392003715   136.72868445   250.84992476
 Q    434 403 401     1.595560133485   157.02738705   271.45517018
 Q    377 164  60     4.936093439315   106.10158200   250.17633487
 Q    437 377 164     2.902129644795    72.13975161   226.64331755
 Q    438 437 377     1.599137125804    25.38573312   314.35552735
 Q    358 357 356     3.642517588893   112.45797933   182.80804534
 Q    440 358 357     3.032819111496   158.22130899    50.80199436
 Q    441 440 358     1.648833429686    23.84368213   143.65989046
 Q    167 104  56     4.631988211635   165.94080144   359.54554466
 Q    443 167 169     2.763978845364    63.03610282   262.44725959
 Q    444 443 167     1.535802181545    26.39268766    46.33691944
 Q    198 197  49     4.786829606540   129.59537342    47.46450356
 Q    446 198 197     2.840189855454    90.97225098   323.11301213
 Q    447 446 198     1.568927980770    25.49635043   138.45207666
 Q    186 185 181     4.401236670895   162.51480413    33.62263136
 Q    449 186 185     2.975823691495    81.23309634   348.80869038
 Q    450 449 186     1.601703154865    23.06801765   318.17108538
 Q    119  51  50     5.724903412578    76.83734822     2.23140236
 Q    452 119  51     2.918388201392   169.34451463   127.33168639
 Q    452 119  51     1.591414213705   145.83627874   109.60468716
 Q    299 146  58     6.183910418694   128.09251305    53.37851226
 Q    455 299 146     2.693837579457    63.98403432   320.36250959
 Q    456 455 299     1.514730726346    27.34029810   352.35503815
 Q    208 207 206     3.986292063996   117.36970098   107.45519443
 Q    458 208 207     3.053296894623   136.17353031   252.30009954
 Q    458 208 207     1.654023213315   156.27457202   225.23030884
 Q    267 266 129     3.515957228139   136.49891068   145.47090768
 Q    461 267 266     2.959337673478    78.52192023    88.16053298
 Q    462 461 267     1.633820976657    25.32758270    73.10122435
 Q    345 344 237     3.707573326357   124.19712299    19.15760481
 Q    464 345 344     2.981937542010    79.63901981   127.17158926
 Q    465 464 345     1.624505134632    24.12745213    41.47421289
 Q    179  65  20     4.760834871553   123.10727780   190.17467815
 Q    467 179  65     3.091940772393    63.67791059   303.99174060
 Q    468 467 179     1.606489519171    21.59686937   279.56468379
 Q     56  20   8     3.398828874712    96.85046482   145.29894902
 Q    470  56  20     2.891774988745   128.59720444   201.79113707
 Q    470  56  20     1.562541854038   140.17141607   169.90390873
 Q    454 452 119     4.257255628944   114.98016647   313.80628421
 Q    473 454 452     3.100187731009   125.66166106   277.25799130
 Q    474 473 454     1.648616834161    21.95882460   183.18604660
 Q    394 393 392     4.132153134561   136.43370945   150.92492436
 Q    476 394 393     2.827651715520   158.94563779   147.97755768
 Q    477 476 394     1.549229709639    27.11416632   132.98134259
 Q    138 137  60     4.625082997278   156.10634512   141.10621585
 Q    479 138 137     2.908030037305    81.06294251   173.88614701
 Q    479 138 137     1.600476436864    83.92699431   198.82665769
 Q    221 211 209     4.342506776757    65.88139948   239.56722908
 Q    482 221 211     2.825819905122    72.56827991    20.02551202
 Q    483 482 221     1.553143365487    25.69354813    45.03894151
 Q    354 353 339     3.944279917542   126.62573512   225.26178423
 Q    485 354 353     3.023266530147    86.47516220   165.11327158
 Q    486 485 354     1.618228000850    22.23720531    41.96230180
 Q    171 170  85     4.405696987618    89.99845030    85.36215950
 Q    488 171 170     3.012083562325    79.36668289   318.92197048
 Q    489 488 171     1.599695308349    23.11184986   259.26974338
 Q    461 267 266     4.455988649153   112.65107499   337.59781171
 Q    491 461 267     2.834400221969   173.65338857    41.52284185
 Q    492 491 461     1.531144696426    23.97936012   345.84689269
 Q    153 152  96     4.282721487585   129.15336277   178.02513161
 Q    494 153 152     3.130906105916    70.77646650   180.44098818
 Q    495 494 153     1.667462473626    21.46907249    57.06469310
 Q    400 399 398     4.410031331036   121.59021929   248.77507290
 Q    497 400 399     2.893750160792   133.48014540   129.23616968
 Q    497 400 399     1.568131137195   144.08600195   164.14175575
 Q    465 464 345     3.769802345181    85.94134908   291.08845094
 Q    500 465 464     2.803299008956   146.93304821   173.75735298
 Q    500 465 464     1.534639135425   133.20013583   209.78751228
 Q    183 182 147     5.402997679164    92.71072380   263.38183016
 Q    503 183 182     2.908214231676    81.56026325    11.21940597
 Q    504 503 183     1.551533055707    25.14531049   230.57395218
 Q    479 138 137     4.650224001825    77.22081536    26.69544306
 Q    506 479 138     2.921812392548    82.36969327   154.55433057
 Q    506 479 138     1.571429715748    56.26239343   159.37475937
 Q    502 500 465     4.287055214804    95.01343319    82.38797253
 Q    509 502 500     2.806036513040   143.37708737   233.67190840
 Q    509 502 500     1.536150923672   159.09920371   277.22210655
 Q    175 174 173     4.834043559216   120.27953903   221.17154230
 Q    512 175 174     2.632830036695   115.41036523    75.60754001
 Q    512 175 174     1.481477797238   143.54419412    63.24411764
 Q    263 219 218     4.077825833247   118.24498844     9.57027097
 Q    515 263 219     2.785407603475    85.37084843   289.34749999
 Q    516 515 263     1.552913423467    26.93144050    34.12601491
 Q    426 425 183     4.566299444650   139.96948240   272.27432722
 Q    518 426 425     2.989233763987    68.24334144   303.26726357
 Q    518 426 425     1.585343953005    61.51871232   327.64867239
 Q    355 353 339     3.507924230267    98.41070974   111.33016041
 Q    521 355 353     2.833329103375   111.63152710    70.18855106
 Q    521 355 353     1.575401561048   137.86454758    70.38288729
 Q    415 414 413     3.600659797687   107.79455595   126.13588497
 Q    524 415 414     2.899729180844   146.18592784   201.70199720
 Q    525 524 415     1.534755479698    25.00758704   189.75785904
 Q    466 465 464     3.831719727543   108.59059132   136.22688171
 Q    527 466 465     2.965906956170   126.16792169   154.51919287
 Q    528 527 466     1.607711649070    23.83346845   197.14141465
 Q    183 182 147     3.724390854953    96.67334769   344.24506514
 Q    530 183 182     3.048556429089   153.45571223   146.61633724
 Q    531 530 183     1.632290260021    23.64238047    91.76568087
 Q    413 101 103     3.867064935176   143.19193514   335.73663396
 Q    533 413 101     2.956983651072    78.24045756   244.64552303
 Q    534 533 413     1.570293057577    25.47953345   298.42088445
 Q    460 458 208     4.282346247310   116.31229579   170.26471205
 Q    536 460 458     3.007812447515   145.32243924   168.34572790
 Q    536 460 458     1.611261665314   163.32103700   135.69965954
 Q    198 197  49     4.492543197641   131.44882955   127.22325528
 Q    539 198 197     2.750509208948    95.83361795   161.67395554
 Q    539 198 197     1.546692067134    73.10149460   178.93274195
 Q    304 302 271     4.052526396001   111.61469588   150.26527725
 Q    542 304 302     2.998239746111   155.20454413   113.69983982
 Q    543 542 304     1.632837109264    23.64778386   142.29205497
 Q    476 394 393     3.865540932240   115.24435984     8.37671917
 Q    545 476 394     2.631744725148   101.02726017   315.73942676
 Q    545 476 394     1.500518708648   113.43963145   343.43324986
 Q    178 176 159     4.066513254973   107.69708192   221.64204852
 Q    548 178 176     2.946397576302   144.47342554   329.52123455
 Q    549 548 178     1.590179558488    23.13584969   121.60958606
 Q    375 374 115     3.363606352315   109.60851320   187.68887257
 Q    551 375 374     2.747391453210   118.15581414   121.08824138
 Q    552 551 375     1.550151458767    28.05198905   128.84817585
 Q    513 512 175     4.853985140211    94.76695686   108.77290552
 Q    554 513 512     2.785664004047   126.21904535   339.28602230
 Q    554 513 512     1.539054034935   148.53702531     2.72899826
 Q    456 455 299     4.606476366149    99.32076236    60.39821162
 Q    557 456 455     2.801451274878   104.68181442   121.96158662
 Q    558 557 456     1.555555704553    28.04712762   200.75675510
 Q    455 299 146     5.081395918356   123.85003751   238.85564045
 Q    560 455 299     3.018005638669    87.28925139    30.47552236
 Q    560 455 299     1.641453148218   106.70556001    44.62093191
 Q    501 500 465     4.958505981597   142.86946197   212.64243317
 Q    563 501 500     2.862295757713    77.35687048    92.68055199
 Q    564 563 501     1.567675616158    24.26738564    28.83030720
 Q    109 108 107     4.019434604353    87.53725587   250.57021686
 Q    566 109 108     2.864789916219   164.97182225   138.03849313
 Q    567 566 109     1.572679090878    25.81850451   213.00363985
 Q    490 489 488     3.475144190921   120.32934986   203.39421825
 Q    569 490 489     2.975163604160   147.25667706   254.32195725
 Q    570 569 490     1.582525761932    25.32929977   184.00599165
 Q     44  35  16     4.022942449386   100.13168890   150.03248345
 Q    572  44  35     2.713122923578   124.25049404   129.94914496
 Q    572  44  35     1.523545916537   149.26124209   111.41114280
 Q     72  71  18     4.674427726083   123.75620399   212.66783477
 Q    575  72  71     2.645886534594    68.22838417   242.98744727
 Q    575  72  71     1.529394482827    48.94644402   215.40376875
 Q    266 129 128     4.252093765709    66.74250415    69.16882702
 Q    578 266 129     2.832194536271   149.97925370   140.74149146
 Q    579 578 266     1.554292565323    26.30006761   111.82940811
 Q     52  50  29     3.890679483104    79.71901838   212.84902887
 Q    581  52  50     2.824935157730   136.94983449   145.70895289
 Q    581  52  50     1.522256216426   127.34640733   180.80660545
 Q    307 305 186     3.602890613182    91.47590357   179.71832542
 Q    584 307 305     2.871202401806   130.98779307   277.04906530
 Q    585 584 307     1.569838163866    27.06090330   170.60322816
 Q    233 155 120     4.229821752890   109.68157810   204.28911522
 Q    587 233 155     3.094134416353    74.15747653   294.48057340
 Q    587 233 155     1.653483370873    65.62139647   272.31375975
 Q    297 296  74     4.535697031221   154.21093805   276.96761526
 Q    590 297 296     2.823544280277    69.46643233    90.44416923
 Q    590 297 296     1.577100718357    51.99783288   113.88847181
 Q    411 410 278     5.482095188803   126.17318489   192.57505152
 Q    593 411 410     2.712859666938    45.11926689    51.79245265
 Q    593 411 410     1.549344958270    36.65144703     8.33429034
 Q     68  26   2     3.636237719838   105.60417362   235.97878546
 Q    596  68  26     2.868713818542   150.16046058   345.52382889
 Q    597 596  68     1.502659080348    25.21488688   187.49553071

---------------------
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 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
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

-------------------------
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 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
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

-------------------------------------
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 final023.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    598
Number of basis functions                   ...   2692
Number of shells                            ...   1076
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            ...   2392
   # of shells in Aux-J                     ...    840
   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 = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.8 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    249099
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    296392
          la=0 lb=0:  65758 shell pairs
          la=1 lb=0:  71123 shell pairs
          la=1 lb=1:  19297 shell pairs
          la=2 lb=0:  37343 shell pairs
          la=2 lb=1:  21090 shell pairs
          la=2 lb=2:   5689 shell pairs
          la=3 lb=0:  14808 shell pairs
          la=3 lb=1:   8545 shell pairs
          la=3 lb=2:   4503 shell pairs
          la=3 lb=3:    943 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5140.874540294612 Eh

SHARK setup successfully completed in   8.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 343.3 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       .... 2392
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final023.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   5140.8745402946 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                        ... 1.039e-06
Time for diagonalization                   ...    0.991 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.174 sec
Total time needed                          ...    2.205 sec

Time for model grid setup =    1.941 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  =    329.977484034
     EX              =   -285.945962056
     EC              =    -11.276097591
     EX+EC           =   -297.222059647
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                  ...   424639
Total number of batches                      ...     6803
Average number of points per batch           ...       62
Average number of grid points per atom       ...      710
Time for grid setup =    6.689 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                  ...    53944
Total number of batches                      ...     1063
Average number of points per batch           ...       50
Average number of grid points per atom       ...       90
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                  ...   117451
Total number of batches                      ...     2006
Average number of points per batch           ...       58
Average number of grid points per atom       ...      196
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                  ...   250797
Total number of batches                      ...     4084
Average number of points per batch           ...       61
Average number of grid points per atom       ...      419
UseSFitting                                  ... on

Time for X-Grid setup             =   12.374 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.201 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2606.9298224061   0.000000000000 2.80960425  0.00257498  0.4030320 0.7000
  1  -2608.3999872113  -1.470164805211 1.93215457  0.00186886  0.1545327 0.7000
                               ***Turning on DIIS***
  2  -2608.8661278913  -0.466140679981 0.91474797  0.00106861  0.0359195 0.0000
  3  -2609.7086571635  -0.842529272250 1.83911086  0.00171881  0.0920357 0.0000
  4  -2609.8677605679  -0.159103404433 0.37477487  0.00037206  0.0169024 0.0000
  5  -2609.8730665927  -0.005306024761 0.12032267  0.00010873  0.0052295 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  -2609.87342860  -0.0003620063  0.000167  0.000167  0.027552  0.000030
               *** Restarting incremental Fock matrix formation ***
  7  -2609.87351044  -0.0000818395  0.000079  0.000244  0.109027  0.000088
  8  -2609.87351369  -0.0000032508  0.000085  0.000084  0.014797  0.000020
  9  -2609.87351842  -0.0000047306  0.000017  0.000056  0.067506  0.000048
 10  -2609.87351862  -0.0000002043  0.000014  0.000015  0.025568  0.000017
 11  -2609.87351874  -0.0000001180  0.000005  0.000013  0.017315  0.000014
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.111535665 Eh
New exchange energy                            =    -58.111658961 Eh
Exchange energy change after final integration =     -0.000123296 Eh
Total energy after final integration           =  -2609.873642039 Eh
Final COS-X integration done in                =    92.313 sec

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

Total Energy       :        -2609.87364204 Eh          -71018.27230 eV

Components:
Nuclear Repulsion  :         5140.87454029 Eh          139890.30813 eV
Electronic Energy  :        -7750.74818233 Eh         -210908.58043 eV
One Electron Energy:       -13947.11149225 Eh         -379520.19814 eV
Two Electron Energy:         6196.36330991 Eh          168611.61771 eV
Max COSX asymmetry :            0.00004730 Eh               0.00129 eV

Virial components:
Potential Energy   :        -5045.30397286 Eh         -137289.70078 eV
Kinetic Energy     :         2435.43033082 Eh           66271.42848 eV
Virial Ratio       :            2.07162731


DFT components:
N(Alpha)           :      164.999743501096 electrons
N(Beta)            :      164.999743501096 electrons
N(Total)           :      329.999487002192 electrons
E(X)               :     -231.471229887023 Eh       
E(C)               :      -13.374917385969 Eh       
E(XC)              :     -244.846147272992 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -9.3814e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0459e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4198e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.0324e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final023.orca.gbw) ****
             **** DENSITY final023.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final023.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final023.orca.gbw) ****
             **** DENSITY final023.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.204475      -522.5803 
   1   2.0000     -19.169122      -521.6183 
   2   2.0000     -19.165673      -521.5245 
   3   2.0000     -19.165564      -521.5215 
   4   2.0000     -19.163889      -521.4759 
   5   2.0000     -19.162022      -521.4251 
   6   2.0000     -19.159444      -521.3550 
   7   2.0000     -19.157988      -521.3154 
   8   2.0000     -19.152759      -521.1731 
   9   2.0000     -19.151876      -521.1490 
  10   2.0000     -19.149915      -521.0957 
  11   2.0000     -19.147835      -521.0391 
  12   2.0000     -19.146645      -521.0067 
  13   2.0000     -19.142928      -520.9056 
  14   2.0000     -19.137912      -520.7691 
  15   2.0000     -19.137641      -520.7617 
  16   2.0000     -19.134955      -520.6886 
  17   2.0000     -19.134555      -520.6777 
  18   2.0000     -19.133753      -520.6559 
  19   2.0000     -19.128503      -520.5130 
  20   2.0000     -19.128447      -520.5115 
  21   2.0000     -19.128188      -520.5044 
  22   2.0000     -19.127400      -520.4830 
  23   2.0000     -19.123492      -520.3767 
  24   2.0000     -19.123392      -520.3740 
  25   2.0000     -19.118221      -520.2332 
  26   2.0000     -19.114553      -520.1334 
  27   2.0000     -19.103648      -519.8367 
  28   2.0000     -19.098700      -519.7021 
  29   2.0000     -19.092036      -519.5207 
  30   2.0000     -10.230814      -278.3946 
  31   2.0000     -10.210739      -277.8483 
  32   2.0000     -10.170937      -276.7653 
  33   2.0000     -10.156945      -276.3845 
  34   2.0000      -1.093578       -29.7578 
  35   2.0000      -1.059450       -28.8291 
  36   2.0000      -1.047658       -28.5082 
  37   2.0000      -1.046830       -28.4857 
  38   2.0000      -1.045676       -28.4543 
  39   2.0000      -1.042933       -28.3797 
  40   2.0000      -1.040814       -28.3220 
  41   2.0000      -1.040010       -28.3001 
  42   2.0000      -1.034449       -28.1488 
  43   2.0000      -1.033952       -28.1353 
  44   2.0000      -1.032728       -28.1020 
  45   2.0000      -1.030151       -28.0318 
  46   2.0000      -1.029578       -28.0162 
  47   2.0000      -1.027741       -27.9663 
  48   2.0000      -1.026552       -27.9339 
  49   2.0000      -1.025962       -27.9178 
  50   2.0000      -1.023912       -27.8621 
  51   2.0000      -1.020596       -27.7718 
  52   2.0000      -1.019036       -27.7294 
  53   2.0000      -1.016130       -27.6503 
  54   2.0000      -1.011015       -27.5111 
  55   2.0000      -1.002863       -27.2893 
  56   2.0000      -0.999946       -27.2099 
  57   2.0000      -0.996335       -27.1117 
  58   2.0000      -0.995730       -27.0952 
  59   2.0000      -0.989521       -26.9262 
  60   2.0000      -0.989157       -26.9163 
  61   2.0000      -0.984177       -26.7808 
  62   2.0000      -0.976626       -26.5753 
  63   2.0000      -0.956001       -26.0141 
  64   2.0000      -0.792598       -21.5677 
  65   2.0000      -0.712285       -19.3823 
  66   2.0000      -0.652538       -17.7565 
  67   2.0000      -0.592549       -16.1241 
  68   2.0000      -0.589637       -16.0448 
  69   2.0000      -0.582034       -15.8379 
  70   2.0000      -0.568877       -15.4799 
  71   2.0000      -0.563169       -15.3246 
  72   2.0000      -0.562254       -15.2997 
  73   2.0000      -0.560443       -15.2504 
  74   2.0000      -0.556784       -15.1509 
  75   2.0000      -0.554491       -15.0885 
  76   2.0000      -0.546730       -14.8773 
  77   2.0000      -0.546401       -14.8683 
  78   2.0000      -0.545913       -14.8550 
  79   2.0000      -0.542693       -14.7674 
  80   2.0000      -0.541886       -14.7455 
  81   2.0000      -0.541740       -14.7415 
  82   2.0000      -0.541171       -14.7260 
  83   2.0000      -0.540745       -14.7144 
  84   2.0000      -0.539918       -14.6919 
  85   2.0000      -0.537312       -14.6210 
  86   2.0000      -0.535079       -14.5602 
  87   2.0000      -0.531632       -14.4665 
  88   2.0000      -0.525989       -14.3129 
  89   2.0000      -0.523834       -14.2543 
  90   2.0000      -0.522497       -14.2179 
  91   2.0000      -0.518804       -14.1174 
  92   2.0000      -0.517913       -14.0931 
  93   2.0000      -0.516342       -14.0504 
  94   2.0000      -0.513913       -13.9843 
  95   2.0000      -0.510024       -13.8785 
  96   2.0000      -0.507595       -13.8124 
  97   2.0000      -0.485089       -13.1999 
  98   2.0000      -0.483926       -13.1683 
  99   2.0000      -0.479383       -13.0447 
 100   2.0000      -0.466298       -12.6886 
 101   2.0000      -0.454816       -12.3762 
 102   2.0000      -0.451788       -12.2938 
 103   2.0000      -0.450584       -12.2610 
 104   2.0000      -0.442977       -12.0540 
 105   2.0000      -0.442583       -12.0433 
 106   2.0000      -0.438773       -11.9396 
 107   2.0000      -0.436633       -11.8814 
 108   2.0000      -0.431390       -11.7387 
 109   2.0000      -0.424818       -11.5599 
 110   2.0000      -0.421836       -11.4787 
 111   2.0000      -0.418756       -11.3949 
 112   2.0000      -0.415396       -11.3035 
 113   2.0000      -0.414264       -11.2727 
 114   2.0000      -0.413854       -11.2615 
 115   2.0000      -0.412593       -11.2272 
 116   2.0000      -0.409763       -11.1502 
 117   2.0000      -0.407726       -11.0948 
 118   2.0000      -0.403825       -10.9886 
 119   2.0000      -0.402378       -10.9493 
 120   2.0000      -0.401417       -10.9231 
 121   2.0000      -0.399292       -10.8653 
 122   2.0000      -0.395393       -10.7592 
 123   2.0000      -0.390051       -10.6138 
 124   2.0000      -0.388486       -10.5712 
 125   2.0000      -0.387858       -10.5541 
 126   2.0000      -0.381854       -10.3908 
 127   2.0000      -0.378941       -10.3115 
 128   2.0000      -0.376597       -10.2477 
 129   2.0000      -0.366982        -9.9861 
 130   2.0000      -0.363620        -9.8946 
 131   2.0000      -0.362601        -9.8669 
 132   2.0000      -0.360192        -9.8013 
 133   2.0000      -0.359463        -9.7815 
 134   2.0000      -0.357993        -9.7415 
 135   2.0000      -0.357229        -9.7207 
 136   2.0000      -0.350871        -9.5477 
 137   2.0000      -0.349876        -9.5206 
 138   2.0000      -0.345544        -9.4027 
 139   2.0000      -0.344721        -9.3803 
 140   2.0000      -0.343532        -9.3480 
 141   2.0000      -0.342740        -9.3264 
 142   2.0000      -0.341815        -9.3012 
 143   2.0000      -0.340739        -9.2720 
 144   2.0000      -0.338214        -9.2033 
 145   2.0000      -0.333626        -9.0784 
 146   2.0000      -0.331993        -9.0340 
 147   2.0000      -0.331943        -9.0326 
 148   2.0000      -0.331434        -9.0188 
 149   2.0000      -0.330279        -8.9873 
 150   2.0000      -0.329158        -8.9569 
 151   2.0000      -0.325734        -8.8637 
 152   2.0000      -0.324161        -8.8209 
 153   2.0000      -0.320010        -8.7079 
 154   2.0000      -0.318227        -8.6594 
 155   2.0000      -0.316142        -8.6027 
 156   2.0000      -0.315044        -8.5728 
 157   2.0000      -0.312616        -8.5067 
 158   2.0000      -0.309471        -8.4211 
 159   2.0000      -0.306252        -8.3335 
 160   2.0000      -0.299888        -8.1604 
 161   2.0000      -0.293127        -7.9764 
 162   2.0000      -0.288705        -7.8561 
 163   2.0000      -0.279760        -7.6127 
 164   2.0000      -0.275861        -7.5065 
 165   0.0000      -0.050114        -1.3637 
 166   0.0000      -0.033109        -0.9009 
 167   0.0000      -0.023421        -0.6373 
 168   0.0000      -0.013375        -0.3639 
 169   0.0000      -0.010673        -0.2904 
 170   0.0000      -0.005893        -0.1604 
 171   0.0000       0.004350         0.1184 
 172   0.0000       0.008015         0.2181 
 173   0.0000       0.011730         0.3192 
 174   0.0000       0.015847         0.4312 
 175   0.0000       0.019962         0.5432 
 176   0.0000       0.024652         0.6708 
 177   0.0000       0.027944         0.7604 
 178   0.0000       0.030633         0.8336 
 179   0.0000       0.035540         0.9671 
 180   0.0000       0.043210         1.1758 
 181   0.0000       0.047671         1.2972 
 182   0.0000       0.048960         1.3323 
 183   0.0000       0.050231         1.3669 
 184   0.0000       0.053611         1.4588 
 185   0.0000       0.056787         1.5453 
 186   0.0000       0.061949         1.6857 
 187   0.0000       0.062339         1.6963 
 188   0.0000       0.064420         1.7529 
 189   0.0000       0.068537         1.8650 
 190   0.0000       0.071308         1.9404 
 191   0.0000       0.073378         1.9967 
 192   0.0000       0.074471         2.0265 
 193   0.0000       0.076490         2.0814 
 194   0.0000       0.079987         2.1765 
 195   0.0000       0.080785         2.1983 
 196   0.0000       0.082965         2.2576 
 197   0.0000       0.086374         2.3504 
 198   0.0000       0.089040         2.4229 
 199   0.0000       0.091798         2.4980 
 200   0.0000       0.093604         2.5471 
 201   0.0000       0.096245         2.6190 
 202   0.0000       0.096906         2.6370 
 203   0.0000       0.098416         2.6780 
 204   0.0000       0.100171         2.7258 
 205   0.0000       0.103279         2.8104 
 206   0.0000       0.104695         2.8489 
 207   0.0000       0.105638         2.8746 
 208   0.0000       0.106276         2.8919 
 209   0.0000       0.106921         2.9095 
 210   0.0000       0.109197         2.9714 
 211   0.0000       0.110749         3.0136 
 212   0.0000       0.114107         3.1050 
 213   0.0000       0.114441         3.1141 
 214   0.0000       0.116937         3.1820 
 215   0.0000       0.121418         3.3040 
 216   0.0000       0.123399         3.3578 
 217   0.0000       0.123839         3.3698 
 218   0.0000       0.125082         3.4036 
 219   0.0000       0.126429         3.4403 
 220   0.0000       0.129752         3.5307 
 221   0.0000       0.131885         3.5888 
 222   0.0000       0.132491         3.6053 
 223   0.0000       0.133545         3.6340 
 224   0.0000       0.134330         3.6553 
 225   0.0000       0.135718         3.6931 
 226   0.0000       0.138712         3.7746 
 227   0.0000       0.139119         3.7856 
 228   0.0000       0.140505         3.8233 
 229   0.0000       0.143838         3.9140 
 230   0.0000       0.144979         3.9451 
 231   0.0000       0.145526         3.9600 
 232   0.0000       0.146980         3.9995 
 233   0.0000       0.147580         4.0159 
 234   0.0000       0.149401         4.0654 
 235   0.0000       0.152233         4.1425 
 236   0.0000       0.152696         4.1551 
 237   0.0000       0.152962         4.1623 
 238   0.0000       0.155934         4.2432 
 239   0.0000       0.157390         4.2828 
 240   0.0000       0.158422         4.3109 
 241   0.0000       0.159284         4.3343 
 242   0.0000       0.160964         4.3801 
 243   0.0000       0.161756         4.4016 
 244   0.0000       0.164384         4.4731 
 245   0.0000       0.165157         4.4941 
 246   0.0000       0.166559         4.5323 
 247   0.0000       0.169822         4.6211 
 248   0.0000       0.170835         4.6487 
 249   0.0000       0.172806         4.7023 
 250   0.0000       0.175454         4.7743 
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 1583   0.0000       3.937396       107.1420 
 1584   0.0000       3.939421       107.1971 
 1585   0.0000       3.943276       107.3020 
 1586   0.0000       3.944331       107.3307 
 1587   0.0000       3.947477       107.4163 
 1588   0.0000       3.949445       107.4698 
 1589   0.0000       3.951452       107.5245 
 1590   0.0000       3.954397       107.6046 
 1591   0.0000       3.956510       107.6621 
 1592   0.0000       3.961264       107.7915 
 1593   0.0000       3.962699       107.8305 
 1594   0.0000       3.964560       107.8812 
 1595   0.0000       3.967190       107.9527 
 1596   0.0000       3.969004       108.0021 
 1597   0.0000       3.972617       108.1004 
 1598   0.0000       3.974223       108.1441 
 1599   0.0000       3.975465       108.1779 
 1600   0.0000       3.979567       108.2895 
 1601   0.0000       3.980205       108.3069 
 1602   0.0000       3.980867       108.3249 
 1603   0.0000       3.982219       108.3617 
 1604   0.0000       3.984665       108.4282 
 1605   0.0000       3.985844       108.4603 
 1606   0.0000       3.992441       108.6398 
 1607   0.0000       3.996290       108.7446 
 1608   0.0000       3.998673       108.8094 
 1609   0.0000       4.000768       108.8664 
 1610   0.0000       4.001046       108.8740 
 1611   0.0000       4.002656       108.9178 
 1612   0.0000       4.007208       109.0417 
 1613   0.0000       4.009186       109.0955 
 1614   0.0000       4.009986       109.1173 
 1615   0.0000       4.011642       109.1623 
 1616   0.0000       4.016063       109.2826 
 1617   0.0000       4.018487       109.3486 
 1618   0.0000       4.018827       109.3578 
 1619   0.0000       4.023665       109.4895 
 1620   0.0000       4.026348       109.5625 
 1621   0.0000       4.028849       109.6305 
 1622   0.0000       4.030992       109.6889 
 1623   0.0000       4.032038       109.7173 
 1624   0.0000       4.034763       109.7915 
 1625   0.0000       4.036060       109.8268 
 1626   0.0000       4.037972       109.8788 
 1627   0.0000       4.039388       109.9173 
 1628   0.0000       4.042244       109.9951 
 1629   0.0000       4.046478       110.1103 
 1630   0.0000       4.048991       110.1786 
 1631   0.0000       4.050092       110.2086 
 1632   0.0000       4.052854       110.2838 
 1633   0.0000       4.054755       110.3355 
 1634   0.0000       4.058718       110.4433 
 1635   0.0000       4.060340       110.4875 
 1636   0.0000       4.062251       110.5395 
 1637   0.0000       4.062784       110.5540 
 1638   0.0000       4.068378       110.7062 
 1639   0.0000       4.070213       110.7561 
 1640   0.0000       4.070846       110.7734 
 1641   0.0000       4.073886       110.8561 
 1642   0.0000       4.075285       110.8942 
 1643   0.0000       4.077833       110.9635 
 1644   0.0000       4.078436       110.9799 
 1645   0.0000       4.080333       111.0315 
 1646   0.0000       4.083680       111.1226 
 1647   0.0000       4.084949       111.1571 
 1648   0.0000       4.086276       111.1932 
 1649   0.0000       4.087560       111.2282 
 1650   0.0000       4.091442       111.3338 
 1651   0.0000       4.095626       111.4477 
 1652   0.0000       4.097631       111.5022 
 1653   0.0000       4.099183       111.5444 
 1654   0.0000       4.100892       111.5910 
 1655   0.0000       4.102502       111.6347 
 1656   0.0000       4.105509       111.7166 
 1657   0.0000       4.108383       111.7948 
 1658   0.0000       4.109832       111.8342 
 1659   0.0000       4.113980       111.9471 
 1660   0.0000       4.115910       111.9996 
 1661   0.0000       4.116914       112.0269 
 1662   0.0000       4.119701       112.1028 
 1663   0.0000       4.123579       112.2083 
 1664   0.0000       4.124686       112.2384 
 1665   0.0000       4.126790       112.2957 
 1666   0.0000       4.129056       112.3573 
 1667   0.0000       4.131700       112.4293 
 1668   0.0000       4.135126       112.5225 
 1669   0.0000       4.138768       112.6216 
 1670   0.0000       4.139956       112.6539 
 1671   0.0000       4.142097       112.7122 
 1672   0.0000       4.144076       112.7661 
 1673   0.0000       4.145473       112.8040 
 1674   0.0000       4.148857       112.8961 
 1675   0.0000       4.151431       112.9662 
 1676   0.0000       4.151876       112.9783 
 1677   0.0000       4.158199       113.1504 
 1678   0.0000       4.160518       113.2134 
 1679   0.0000       4.161047       113.2278 
 1680   0.0000       4.164150       113.3123 
 1681   0.0000       4.166289       113.3705 
 1682   0.0000       4.168353       113.4267 
 1683   0.0000       4.170902       113.4960 
 1684   0.0000       4.174062       113.5820 
 1685   0.0000       4.176841       113.6576 
 1686   0.0000       4.180583       113.7595 
 1687   0.0000       4.183793       113.8468 
 1688   0.0000       4.185746       113.8999 
 1689   0.0000       4.186816       113.9291 
 1690   0.0000       4.188462       113.9739 
 1691   0.0000       4.190270       114.0231 
 1692   0.0000       4.195303       114.1600 
 1693   0.0000       4.197394       114.2169 
 1694   0.0000       4.198238       114.2399 
 1695   0.0000       4.202318       114.3509 
 1696   0.0000       4.205438       114.4358 
 1697   0.0000       4.208927       114.5307 
 1698   0.0000       4.209621       114.5496 
 1699   0.0000       4.215066       114.6978 
 1700   0.0000       4.216865       114.7467 
 1701   0.0000       4.219964       114.8310 
 1702   0.0000       4.225369       114.9781 
 1703   0.0000       4.227566       115.0379 
 1704   0.0000       4.229986       115.1038 
 1705   0.0000       4.231122       115.1347 
 1706   0.0000       4.232317       115.1672 
 1707   0.0000       4.235564       115.2556 
 1708   0.0000       4.240288       115.3841 
 1709   0.0000       4.241879       115.4274 
 1710   0.0000       4.243274       115.4654 
 1711   0.0000       4.244857       115.5084 
 1712   0.0000       4.248303       115.6022 
 1713   0.0000       4.249275       115.6287 
 1714   0.0000       4.252846       115.7258 
 1715   0.0000       4.258370       115.8761 
 1716   0.0000       4.262075       115.9770 
 1717   0.0000       4.264646       116.0469 
 1718   0.0000       4.268313       116.1467 
 1719   0.0000       4.269988       116.1923 
 1720   0.0000       4.272290       116.2549 
 1721   0.0000       4.275795       116.3503 
 1722   0.0000       4.277661       116.4011 
 1723   0.0000       4.282587       116.5351 
 1724   0.0000       4.283268       116.5537 
 1725   0.0000       4.284632       116.5908 
 1726   0.0000       4.288396       116.6932 
 1727   0.0000       4.291576       116.7797 
 1728   0.0000       4.293271       116.8259 
 1729   0.0000       4.296608       116.9167 
 1730   0.0000       4.300711       117.0283 
 1731   0.0000       4.303934       117.1160 
 1732   0.0000       4.305912       117.1698 
 1733   0.0000       4.308648       117.2443 
 1734   0.0000       4.310386       117.2916 
 1735   0.0000       4.314176       117.3947 
 1736   0.0000       4.317460       117.4840 
 1737   0.0000       4.319598       117.5422 
 1738   0.0000       4.324400       117.6729 
 1739   0.0000       4.328882       117.7949 
 1740   0.0000       4.331777       117.8736 
 1741   0.0000       4.341943       118.1503 
 1742   0.0000       4.344556       118.2214 
 1743   0.0000       4.345071       118.2354 
 1744   0.0000       4.347188       118.2930 
 1745   0.0000       4.352256       118.4309 
 1746   0.0000       4.360197       118.6470 
 1747   0.0000       4.365714       118.7971 
 1748   0.0000       4.373315       119.0039 
 1749   0.0000       4.376293       119.0850 
 1750   0.0000       4.378700       119.1505 
 1751   0.0000       4.378890       119.1557 
 1752   0.0000       4.385112       119.3250 
 1753   0.0000       4.388444       119.4156 
 1754   0.0000       4.395105       119.5969 
 1755   0.0000       4.400440       119.7421 
 1756   0.0000       4.402946       119.8102 
 1757   0.0000       4.407069       119.9224 
 1758   0.0000       4.408859       119.9712 
 1759   0.0000       4.416211       120.1712 
 1760   0.0000       4.422807       120.3507 
 1761   0.0000       4.428517       120.5061 
 1762   0.0000       4.430331       120.5554 
 1763   0.0000       4.436969       120.7361 
 1764   0.0000       4.445368       120.9646 
 1765   0.0000       4.448502       121.0499 
 1766   0.0000       4.452266       121.1523 
 1767   0.0000       4.458619       121.3252 
 1768   0.0000       4.461425       121.4016 
 1769   0.0000       4.466406       121.5371 
 1770   0.0000       4.474047       121.7450 
 1771   0.0000       4.474666       121.7619 
 1772   0.0000       4.476891       121.8224 
 1773   0.0000       4.484911       122.0406 
 1774   0.0000       4.486004       122.0704 
 1775   0.0000       4.491344       122.2157 
 1776   0.0000       4.493165       122.2652 
 1777   0.0000       4.499552       122.4390 
 1778   0.0000       4.505026       122.5880 
 1779   0.0000       4.510520       122.7375 
 1780   0.0000       4.515211       122.8651 
 1781   0.0000       4.522936       123.0753 
 1782   0.0000       4.524889       123.1285 
 1783   0.0000       4.527456       123.1983 
 1784   0.0000       4.530273       123.2750 
 1785   0.0000       4.533504       123.3629 
 1786   0.0000       4.535475       123.4165 
 1787   0.0000       4.548736       123.7774 
 1788   0.0000       4.550391       123.8224 
 1789   0.0000       4.555688       123.9666 
 1790   0.0000       4.561233       124.1175 
 1791   0.0000       4.573488       124.4509 
 1792   0.0000       4.578931       124.5991 
 1793   0.0000       4.582056       124.6841 
 1794   0.0000       4.591005       124.9276 
 1795   0.0000       4.594292       125.0170 
 1796   0.0000       4.600770       125.1933 
 1797   0.0000       4.605178       125.3133 
 1798   0.0000       4.609426       125.4288 
 1799   0.0000       4.610797       125.4662 
 1800   0.0000       4.615425       125.5921 
 1801   0.0000       4.621671       125.7621 
 1802   0.0000       4.628031       125.9351 
 1803   0.0000       4.639500       126.2472 
 1804   0.0000       4.649220       126.5117 
 1805   0.0000       4.653554       126.6296 
 1806   0.0000       4.655811       126.6911 
 1807   0.0000       4.658856       126.7739 
 1808   0.0000       4.659861       126.8013 
 1809   0.0000       4.664859       126.9373 
 1810   0.0000       4.670274       127.0846 
 1811   0.0000       4.673715       127.1783 
 1812   0.0000       4.674808       127.2080 
 1813   0.0000       4.678004       127.2950 
 1814   0.0000       4.683118       127.4341 
 1815   0.0000       4.686168       127.5171 
 1816   0.0000       4.690867       127.6450 
 1817   0.0000       4.692086       127.6781 
 1818   0.0000       4.694857       127.7536 
 1819   0.0000       4.699229       127.8725 
 1820   0.0000       4.704423       128.0139 
 1821   0.0000       4.706691       128.0756 
 1822   0.0000       4.707241       128.0905 
 1823   0.0000       4.714640       128.2919 
 1824   0.0000       4.717225       128.3622 
 1825   0.0000       4.717372       128.3662 
 1826   0.0000       4.720422       128.4492 
 1827   0.0000       4.723098       128.5220 
 1828   0.0000       4.724481       128.5597 
 1829   0.0000       4.727376       128.6384 
 1830   0.0000       4.727969       128.6546 
 1831   0.0000       4.731076       128.7391 
 1832   0.0000       4.734354       128.8283 
 1833   0.0000       4.738089       128.9299 
 1834   0.0000       4.738807       128.9495 
 1835   0.0000       4.743334       129.0727 
 1836   0.0000       4.744117       129.0940 
 1837   0.0000       4.746866       129.1688 
 1838   0.0000       4.748983       129.2264 
 1839   0.0000       4.751709       129.3006 
 1840   0.0000       4.756901       129.4419 
 1841   0.0000       4.761870       129.5771 
 1842   0.0000       4.766677       129.7079 
 1843   0.0000       4.771773       129.8465 
 1844   0.0000       4.772887       129.8769 
 1845   0.0000       4.773952       129.9058 
 1846   0.0000       4.775755       129.9549 
 1847   0.0000       4.777363       129.9987 
 1848   0.0000       4.780688       130.0891 
 1849   0.0000       4.785503       130.2202 
 1850   0.0000       4.791561       130.3850 
 1851   0.0000       4.794847       130.4744 
 1852   0.0000       4.795047       130.4799 
 1853   0.0000       4.796398       130.5166 
 1854   0.0000       4.798669       130.5784 
 1855   0.0000       4.800310       130.6231 
 1856   0.0000       4.803703       130.7154 
 1857   0.0000       4.806839       130.8007 
 1858   0.0000       4.810697       130.9057 
 1859   0.0000       4.813365       130.9783 
 1860   0.0000       4.813714       130.9878 
 1861   0.0000       4.816889       131.0742 
 1862   0.0000       4.822517       131.2274 
 1863   0.0000       4.823683       131.2591 
 1864   0.0000       4.828129       131.3801 
 1865   0.0000       4.833132       131.5162 
 1866   0.0000       4.835903       131.5916 
 1867   0.0000       4.836586       131.6102 
 1868   0.0000       4.838943       131.6743 
 1869   0.0000       4.840433       131.7149 
 1870   0.0000       4.842996       131.7846 
 1871   0.0000       4.846787       131.8878 
 1872   0.0000       4.851360       132.0122 
 1873   0.0000       4.851821       132.0248 
 1874   0.0000       4.853756       132.0774 
 1875   0.0000       4.856759       132.1591 
 1876   0.0000       4.863035       132.3299 
 1877   0.0000       4.864878       132.3801 
 1878   0.0000       4.866657       132.4285 
 1879   0.0000       4.870133       132.5231 
 1880   0.0000       4.872256       132.5808 
 1881   0.0000       4.877007       132.7101 
 1882   0.0000       4.884027       132.9011 
 1883   0.0000       4.886838       132.9776 
 1884   0.0000       4.891458       133.1033 
 1885   0.0000       4.892902       133.1426 
 1886   0.0000       4.895615       133.2165 
 1887   0.0000       4.899287       133.3164 
 1888   0.0000       4.903646       133.4350 
 1889   0.0000       4.908710       133.5728 
 1890   0.0000       4.912501       133.6759 
 1891   0.0000       4.915014       133.7443 
 1892   0.0000       4.916777       133.7923 
 1893   0.0000       4.920475       133.8929 
 1894   0.0000       4.921341       133.9165 
 1895   0.0000       4.926250       134.0501 
 1896   0.0000       4.929942       134.1505 
 1897   0.0000       4.933576       134.2494 
 1898   0.0000       4.940336       134.4334 
 1899   0.0000       4.943396       134.5166 
 1900   0.0000       4.948421       134.6534 
 1901   0.0000       4.950790       134.7179 
 1902   0.0000       4.954090       134.8077 
 1903   0.0000       4.959079       134.9434 
 1904   0.0000       4.965154       135.1087 
 1905   0.0000       4.967276       135.1664 
 1906   0.0000       4.970245       135.2472 
 1907   0.0000       4.974196       135.3547 
 1908   0.0000       4.977996       135.4582 
 1909   0.0000       4.985145       135.6527 
 1910   0.0000       4.988369       135.7404 
 1911   0.0000       4.991420       135.8235 
 1912   0.0000       4.992787       135.8606 
 1913   0.0000       4.992944       135.8649 
 1914   0.0000       4.999687       136.0484 
 1915   0.0000       5.001855       136.1074 
 1916   0.0000       5.010336       136.3382 
 1917   0.0000       5.013105       136.4135 
 1918   0.0000       5.014730       136.4577 
 1919   0.0000       5.018433       136.5585 
 1920   0.0000       5.021961       136.6545 
 1921   0.0000       5.027284       136.7993 
 1922   0.0000       5.035821       137.0316 
 1923   0.0000       5.037610       137.0803 
 1924   0.0000       5.041167       137.1771 
 1925   0.0000       5.045468       137.2942 
 1926   0.0000       5.050303       137.4257 
 1927   0.0000       5.054208       137.5320 
 1928   0.0000       5.060199       137.6950 
 1929   0.0000       5.061043       137.7180 
 1930   0.0000       5.062214       137.7498 
 1931   0.0000       5.065837       137.8484 
 1932   0.0000       5.067001       137.8801 
 1933   0.0000       5.069761       137.9552 
 1934   0.0000       5.070377       137.9720 
 1935   0.0000       5.080134       138.2375 
 1936   0.0000       5.086938       138.4226 
 1937   0.0000       5.088598       138.4678 
 1938   0.0000       5.100431       138.7898 
 1939   0.0000       5.103845       138.8827 
 1940   0.0000       5.107098       138.9712 
 1941   0.0000       5.107372       138.9787 
 1942   0.0000       5.110081       139.0524 
 1943   0.0000       5.119980       139.3217 
 1944   0.0000       5.121023       139.3501 
 1945   0.0000       5.124280       139.4388 
 1946   0.0000       5.133267       139.6833 
 1947   0.0000       5.142613       139.9376 
 1948   0.0000       5.148173       140.0889 
 1949   0.0000       5.151083       140.1681 
 1950   0.0000       5.158087       140.3587 
 1951   0.0000       5.159972       140.4100 
 1952   0.0000       5.165811       140.5689 
 1953   0.0000       5.168148       140.6325 
 1954   0.0000       5.169824       140.6781 
 1955   0.0000       5.180371       140.9651 
 1956   0.0000       5.183437       141.0485 
 1957   0.0000       5.189159       141.2042 
 1958   0.0000       5.192057       141.2831 
 1959   0.0000       5.195813       141.3852 
 1960   0.0000       5.202229       141.5599 
 1961   0.0000       5.212296       141.8338 
 1962   0.0000       5.216313       141.9431 
 1963   0.0000       5.220703       142.0625 
 1964   0.0000       5.221588       142.0866 
 1965   0.0000       5.223426       142.1367 
 1966   0.0000       5.233224       142.4033 
 1967   0.0000       5.238824       142.5556 
 1968   0.0000       5.249485       142.8458 
 1969   0.0000       5.252817       142.9364 
 1970   0.0000       5.256678       143.0415 
 1971   0.0000       5.262324       143.1951 
 1972   0.0000       5.267259       143.3294 
 1973   0.0000       5.270904       143.4286 
 1974   0.0000       5.276204       143.5728 
 1975   0.0000       5.279746       143.6692 
 1976   0.0000       5.284511       143.7988 
 1977   0.0000       5.285326       143.8210 
 1978   0.0000       5.297299       144.1468 
 1979   0.0000       5.299314       144.2017 
 1980   0.0000       5.313113       144.5771 
 1981   0.0000       5.317363       144.6928 
 1982   0.0000       5.328628       144.9993 
 1983   0.0000       5.337897       145.2516 
 1984   0.0000       5.343257       145.3974 
 1985   0.0000       5.351377       145.6184 
 1986   0.0000       5.355439       145.7289 
 1987   0.0000       5.362387       145.9180 
 1988   0.0000       5.381325       146.4333 
 1989   0.0000       5.391939       146.7221 
 1990   0.0000       5.397490       146.8732 
 1991   0.0000       5.401647       146.9863 
 1992   0.0000       5.413545       147.3100 
 1993   0.0000       5.415668       147.3678 
 1994   0.0000       5.423043       147.5685 
 1995   0.0000       5.435169       147.8985 
 1996   0.0000       5.438787       147.9969 
 1997   0.0000       5.449222       148.2809 
 1998   0.0000       5.464259       148.6900 
 1999   0.0000       5.467541       148.7793 
 2000   0.0000       5.472370       148.9108 
 2001   0.0000       5.486114       149.2848 
 2002   0.0000       5.493371       149.4822 
 2003   0.0000       5.504293       149.7794 
 2004   0.0000       5.505761       149.8194 
 2005   0.0000       5.518192       150.1576 
 2006   0.0000       5.531019       150.5067 
 2007   0.0000       5.541758       150.7989 
 2008   0.0000       5.549852       151.0192 
 2009   0.0000       5.565262       151.4385 
 2010   0.0000       5.585916       152.0005 
 2011   0.0000       5.598457       152.3418 
 2012   0.0000       5.608134       152.6051 
 2013   0.0000       5.618795       152.8952 
 2014   0.0000       5.637700       153.4096 
 2015   0.0000       5.645337       153.6174 
 2016   0.0000       5.662522       154.0851 
 2017   0.0000       5.666968       154.2060 
 2018   0.0000       5.677229       154.4852 
 2019   0.0000       5.681220       154.5939 
 2020   0.0000       5.684782       154.6908 
 2021   0.0000       5.701314       155.1406 
 2022   0.0000       5.708584       155.3385 
 2023   0.0000       5.715622       155.5300 
 2024   0.0000       5.718699       155.6137 
 2025   0.0000       5.722160       155.7079 
 2026   0.0000       5.731397       155.9592 
 2027   0.0000       5.744003       156.3023 
 2028   0.0000       5.746585       156.3725 
 2029   0.0000       5.755045       156.6027 
 2030   0.0000       5.758959       156.7092 
 2031   0.0000       5.768217       156.9612 
 2032   0.0000       5.771540       157.0516 
 2033   0.0000       5.777681       157.2187 
 2034   0.0000       5.789563       157.5420 
 2035   0.0000       5.795230       157.6962 
 2036   0.0000       5.798353       157.7812 
 2037   0.0000       5.805641       157.9795 
 2038   0.0000       5.828131       158.5915 
 2039   0.0000       5.832175       158.7016 
 2040   0.0000       5.847464       159.1176 
 2041   0.0000       5.865838       159.6176 
 2042   0.0000       5.869410       159.7148 
 2043   0.0000       5.878669       159.9667 
 2044   0.0000       5.889798       160.2695 
 2045   0.0000       5.905692       160.7020 
 2046   0.0000       5.911165       160.8510 
 2047   0.0000       5.924834       161.2229 
 2048   0.0000       5.935386       161.5101 
 2049   0.0000       5.943687       161.7359 
 2050   0.0000       5.953865       162.0129 
 2051   0.0000       5.960226       162.1860 
 2052   0.0000       5.967647       162.3879 
 2053   0.0000       5.973206       162.5392 
 2054   0.0000       5.976922       162.6403 
 2055   0.0000       5.982154       162.7827 
 2056   0.0000       5.985357       162.8698 
 2057   0.0000       5.991208       163.0291 
 2058   0.0000       6.005794       163.4260 
 2059   0.0000       6.009484       163.5264 
 2060   0.0000       6.011157       163.5719 
 2061   0.0000       6.019362       163.7952 
 2062   0.0000       6.027091       164.0055 
 2063   0.0000       6.031072       164.1138 
 2064   0.0000       6.038543       164.3171 
 2065   0.0000       6.042956       164.4372 
 2066   0.0000       6.046222       164.5261 
 2067   0.0000       6.047420       164.5587 
 2068   0.0000       6.051060       164.6577 
 2069   0.0000       6.057901       164.8439 
 2070   0.0000       6.061681       164.9467 
 2071   0.0000       6.066410       165.0754 
 2072   0.0000       6.067434       165.1033 
 2073   0.0000       6.073829       165.2773 
 2074   0.0000       6.076250       165.3432 
 2075   0.0000       6.079655       165.4358 
 2076   0.0000       6.090805       165.7392 
 2077   0.0000       6.093656       165.8168 
 2078   0.0000       6.096091       165.8831 
 2079   0.0000       6.098062       165.9367 
 2080   0.0000       6.104887       166.1224 
 2081   0.0000       6.111641       166.3062 
 2082   0.0000       6.116910       166.4496 
 2083   0.0000       6.119824       166.5289 
 2084   0.0000       6.122735       166.6081 
 2085   0.0000       6.126695       166.7159 
 2086   0.0000       6.140381       167.0883 
 2087   0.0000       6.146253       167.2480 
 2088   0.0000       6.149077       167.3249 
 2089   0.0000       6.151005       167.3773 
 2090   0.0000       6.153815       167.4538 
 2091   0.0000       6.160787       167.6435 
 2092   0.0000       6.165830       167.7808 
 2093   0.0000       6.170786       167.9156 
 2094   0.0000       6.175803       168.0521 
 2095   0.0000       6.183052       168.2494 
 2096   0.0000       6.189395       168.4220 
 2097   0.0000       6.190599       168.4548 
 2098   0.0000       6.196639       168.6191 
 2099   0.0000       6.202814       168.7872 
 2100   0.0000       6.211334       169.0190 
 2101   0.0000       6.216458       169.1584 
 2102   0.0000       6.220183       169.2598 
 2103   0.0000       6.231110       169.5571 
 2104   0.0000       6.238438       169.7565 
 2105   0.0000       6.246371       169.9724 
 2106   0.0000       6.252950       170.1514 
 2107   0.0000       6.264040       170.4532 
 2108   0.0000       6.265460       170.4918 
 2109   0.0000       6.269063       170.5899 
 2110   0.0000       6.273857       170.7203 
 2111   0.0000       6.278487       170.8463 
 2112   0.0000       6.279259       170.8673 
 2113   0.0000       6.284891       171.0206 
 2114   0.0000       6.297917       171.3750 
 2115   0.0000       6.311045       171.7323 
 2116   0.0000       6.312813       171.7804 
 2117   0.0000       6.325612       172.1287 
 2118   0.0000       6.329301       172.2290 
 2119   0.0000       6.332372       172.3126 
 2120   0.0000       6.338393       172.4764 
 2121   0.0000       6.343946       172.6275 
 2122   0.0000       6.356527       172.9699 
 2123   0.0000       6.358581       173.0258 
 2124   0.0000       6.366169       173.2323 
 2125   0.0000       6.373625       173.4352 
 2126   0.0000       6.378410       173.5653 
 2127   0.0000       6.391250       173.9147 
 2128   0.0000       6.397979       174.0979 
 2129   0.0000       6.403172       174.2392 
 2130   0.0000       6.406175       174.3209 
 2131   0.0000       6.410889       174.4492 
 2132   0.0000       6.418198       174.6481 
 2133   0.0000       6.421690       174.7431 
 2134   0.0000       6.431670       175.0146 
 2135   0.0000       6.436975       175.1590 
 2136   0.0000       6.447049       175.4331 
 2137   0.0000       6.452450       175.5801 
 2138   0.0000       6.462936       175.8654 
 2139   0.0000       6.467046       175.9773 
 2140   0.0000       6.473373       176.1494 
 2141   0.0000       6.486729       176.5129 
 2142   0.0000       6.491622       176.6460 
 2143   0.0000       6.496102       176.7679 
 2144   0.0000       6.498401       176.8305 
 2145   0.0000       6.500938       176.8995 
 2146   0.0000       6.504768       177.0037 
 2147   0.0000       6.509267       177.1262 
 2148   0.0000       6.509728       177.1387 
 2149   0.0000       6.513777       177.2489 
 2150   0.0000       6.515478       177.2952 
 2151   0.0000       6.519169       177.3956 
 2152   0.0000       6.527340       177.6180 
 2153   0.0000       6.529678       177.6816 
 2154   0.0000       6.534115       177.8023 
 2155   0.0000       6.541969       178.0160 
 2156   0.0000       6.545931       178.1238 
 2157   0.0000       6.546274       178.1332 
 2158   0.0000       6.548716       178.1996 
 2159   0.0000       6.551449       178.2740 
 2160   0.0000       6.557422       178.4365 
 2161   0.0000       6.558980       178.4789 
 2162   0.0000       6.560284       178.5144 
 2163   0.0000       6.566079       178.6721 
 2164   0.0000       6.567482       178.7103 
 2165   0.0000       6.574206       178.8932 
 2166   0.0000       6.576957       178.9681 
 2167   0.0000       6.577387       178.9798 
 2168   0.0000       6.580275       179.0584 
 2169   0.0000       6.583982       179.1593 
 2170   0.0000       6.594513       179.4458 
 2171   0.0000       6.597826       179.5360 
 2172   0.0000       6.600953       179.6211 
 2173   0.0000       6.603194       179.6820 
 2174   0.0000       6.608497       179.8263 
 2175   0.0000       6.608790       179.8343 
 2176   0.0000       6.609831       179.8627 
 2177   0.0000       6.611386       179.9050 
 2178   0.0000       6.616828       180.0530 
 2179   0.0000       6.617740       180.0779 
 2180   0.0000       6.619634       180.1294 
 2181   0.0000       6.622004       180.1939 
 2182   0.0000       6.624754       180.2687 
 2183   0.0000       6.628103       180.3599 
 2184   0.0000       6.632943       180.4916 
 2185   0.0000       6.633519       180.5072 
 2186   0.0000       6.634400       180.5312 
 2187   0.0000       6.636824       180.5972 
 2188   0.0000       6.642881       180.7620 
 2189   0.0000       6.643448       180.7774 
 2190   0.0000       6.644913       180.8173 
 2191   0.0000       6.648558       180.9165 
 2192   0.0000       6.650282       180.9634 
 2193   0.0000       6.652670       181.0283 
 2194   0.0000       6.656975       181.1455 
 2195   0.0000       6.659143       181.2045 
 2196   0.0000       6.661213       181.2608 
 2197   0.0000       6.664095       181.3392 
 2198   0.0000       6.666462       181.4037 
 2199   0.0000       6.668694       181.4644 
 2200   0.0000       6.670528       181.5143 
 2201   0.0000       6.673565       181.5969 
 2202   0.0000       6.677951       181.7163 
 2203   0.0000       6.679725       181.7646 
 2204   0.0000       6.680599       181.7883 
 2205   0.0000       6.683287       181.8615 
 2206   0.0000       6.687226       181.9687 
 2207   0.0000       6.688451       182.0020 
 2208   0.0000       6.690537       182.0588 
 2209   0.0000       6.694941       182.1786 
 2210   0.0000       6.696912       182.2322 
 2211   0.0000       6.698489       182.2751 
 2212   0.0000       6.704067       182.4269 
 2213   0.0000       6.705688       182.4711 
 2214   0.0000       6.707003       182.5068 
 2215   0.0000       6.707776       182.5279 
 2216   0.0000       6.710856       182.6117 
 2217   0.0000       6.712139       182.6466 
 2218   0.0000       6.714534       182.7118 
 2219   0.0000       6.715680       182.7429 
 2220   0.0000       6.718027       182.8068 
 2221   0.0000       6.719370       182.8434 
 2222   0.0000       6.721587       182.9037 
 2223   0.0000       6.722711       182.9343 
 2224   0.0000       6.725902       183.0211 
 2225   0.0000       6.727680       183.0695 
 2226   0.0000       6.728565       183.0936 
 2227   0.0000       6.732877       183.2109 
 2228   0.0000       6.735498       183.2822 
 2229   0.0000       6.736603       183.3123 
 2230   0.0000       6.739336       183.3867 
 2231   0.0000       6.741762       183.4527 
 2232   0.0000       6.745222       183.5468 
 2233   0.0000       6.749361       183.6595 
 2234   0.0000       6.753332       183.7675 
 2235   0.0000       6.754537       183.8003 
 2236   0.0000       6.757282       183.8750 
 2237   0.0000       6.761162       183.9806 
 2238   0.0000       6.764120       184.0611 
 2239   0.0000       6.765355       184.0947 
 2240   0.0000       6.768692       184.1855 
 2241   0.0000       6.769993       184.2209 
 2242   0.0000       6.771216       184.2541 
 2243   0.0000       6.775187       184.3622 
 2244   0.0000       6.776388       184.3949 
 2245   0.0000       6.780229       184.4994 
 2246   0.0000       6.782369       184.5576 
 2247   0.0000       6.783650       184.5925 
 2248   0.0000       6.786777       184.6776 
 2249   0.0000       6.789272       184.7455 
 2250   0.0000       6.792678       184.8382 
 2251   0.0000       6.796162       184.9330 
 2252   0.0000       6.798037       184.9840 
 2253   0.0000       6.804586       185.1622 
 2254   0.0000       6.807260       185.2350 
 2255   0.0000       6.809562       185.2976 
 2256   0.0000       6.812499       185.3775 
 2257   0.0000       6.816490       185.4861 
 2258   0.0000       6.817892       185.5243 
 2259   0.0000       6.819308       185.5628 
 2260   0.0000       6.822953       185.6620 
 2261   0.0000       6.824713       185.7099 
 2262   0.0000       6.827357       185.7818 
 2263   0.0000       6.827844       185.7951 
 2264   0.0000       6.833069       185.9373 
 2265   0.0000       6.833922       185.9605 
 2266   0.0000       6.841018       186.1536 
 2267   0.0000       6.842277       186.1878 
 2268   0.0000       6.845523       186.2761 
 2269   0.0000       6.847496       186.3298 
 2270   0.0000       6.848728       186.3634 
 2271   0.0000       6.849723       186.3904 
 2272   0.0000       6.852754       186.4729 
 2273   0.0000       6.854896       186.5312 
 2274   0.0000       6.856950       186.5871 
 2275   0.0000       6.857740       186.6086 
 2276   0.0000       6.862179       186.7294 
 2277   0.0000       6.865916       186.8311 
 2278   0.0000       6.867158       186.8649 
 2279   0.0000       6.868521       186.9019 
 2280   0.0000       6.871170       186.9741 
 2281   0.0000       6.872255       187.0036 
 2282   0.0000       6.872974       187.0231 
 2283   0.0000       6.876658       187.1234 
 2284   0.0000       6.878836       187.1826 
 2285   0.0000       6.885589       187.3664 
 2286   0.0000       6.888769       187.4529 
 2287   0.0000       6.890735       187.5064 
 2288   0.0000       6.893564       187.5834 
 2289   0.0000       6.894822       187.6176 
 2290   0.0000       6.895661       187.6405 
 2291   0.0000       6.900780       187.7798 
 2292   0.0000       6.904232       187.8737 
 2293   0.0000       6.906318       187.9305 
 2294   0.0000       6.906961       187.9480 
 2295   0.0000       6.911135       188.0616 
 2296   0.0000       6.911606       188.0744 
 2297   0.0000       6.918933       188.2737 
 2298   0.0000       6.922014       188.3576 
 2299   0.0000       6.923996       188.4115 
 2300   0.0000       6.925672       188.4571 
 2301   0.0000       6.927049       188.4946 
 2302   0.0000       6.928523       188.5347 
 2303   0.0000       6.928874       188.5442 
 2304   0.0000       6.934476       188.6967 
 2305   0.0000       6.938602       188.8090 
 2306   0.0000       6.942179       188.9063 
 2307   0.0000       6.942835       188.9241 
 2308   0.0000       6.947113       189.0406 
 2309   0.0000       6.951906       189.1710 
 2310   0.0000       6.954408       189.2391 
 2311   0.0000       6.959002       189.3641 
 2312   0.0000       6.960365       189.4012 
 2313   0.0000       6.966604       189.5709 
 2314   0.0000       6.969247       189.6428 
 2315   0.0000       6.981628       189.9798 
 2316   0.0000       6.985697       190.0905 
 2317   0.0000       6.987442       190.1380 
 2318   0.0000       6.993417       190.3006 
 2319   0.0000       6.996003       190.3709 
 2320   0.0000       7.001627       190.5240 
 2321   0.0000       7.002234       190.5405 
 2322   0.0000       7.008283       190.7051 
 2323   0.0000       7.017711       190.9616 
 2324   0.0000       7.020555       191.0390 
 2325   0.0000       7.027732       191.2343 
 2326   0.0000       7.033073       191.3796 
 2327   0.0000       7.035804       191.4540 
 2328   0.0000       7.047542       191.7734 
 2329   0.0000       7.054744       191.9694 
 2330   0.0000       7.055978       192.0029 
 2331   0.0000       7.066303       192.2839 
 2332   0.0000       7.071913       192.4365 
 2333   0.0000       7.078407       192.6133 
 2334   0.0000       7.083754       192.7587 
 2335   0.0000       7.088691       192.8931 
 2336   0.0000       7.092613       192.9998 
 2337   0.0000       7.097546       193.1341 
 2338   0.0000       7.101533       193.2425 
 2339   0.0000       7.105299       193.3450 
 2340   0.0000       7.119308       193.7262 
 2341   0.0000       7.128159       193.9671 
 2342   0.0000       7.130259       194.0242 
 2343   0.0000       7.138497       194.2484 
 2344   0.0000       7.143629       194.3880 
 2345   0.0000       7.148506       194.5207 
 2346   0.0000       7.160974       194.8600 
 2347   0.0000       7.174517       195.2285 
 2348   0.0000       7.178501       195.3370 
 2349   0.0000       7.191627       195.6941 
 2350   0.0000       7.193121       195.7348 
 2351   0.0000       7.195175       195.7907 
 2352   0.0000       7.205617       196.0748 
 2353   0.0000       7.209350       196.1764 
 2354   0.0000       7.212170       196.2531 
 2355   0.0000       7.220215       196.4720 
 2356   0.0000       7.241634       197.0549 
 2357   0.0000       7.242020       197.0654 
 2358   0.0000       7.248251       197.2349 
 2359   0.0000       7.264392       197.6741 
 2360   0.0000       7.277120       198.0205 
 2361   0.0000       7.288780       198.3378 
 2362   0.0000       7.298417       198.6000 
 2363   0.0000       7.306160       198.8107 
 2364   0.0000       7.312257       198.9766 
 2365   0.0000       7.317672       199.1240 
 2366   0.0000       7.318693       199.1518 
 2367   0.0000       7.325785       199.3447 
 2368   0.0000       7.327436       199.3897 
 2369   0.0000       7.332787       199.5353 
 2370   0.0000       7.346280       199.9025 
 2371   0.0000       7.354005       200.1126 
 2372   0.0000       7.357777       200.2153 
 2373   0.0000       7.359589       200.2646 
 2374   0.0000       7.368302       200.5017 
 2375   0.0000       7.369549       200.5356 
 2376   0.0000       7.373477       200.6425 
 2377   0.0000       7.375678       200.7024 
 2378   0.0000       7.376540       200.7259 
 2379   0.0000       7.380698       200.8390 
 2380   0.0000       7.382518       200.8885 
 2381   0.0000       7.388913       201.0626 
 2382   0.0000       7.392249       201.1533 
 2383   0.0000       7.394999       201.2282 
 2384   0.0000       7.395533       201.2427 
 2385   0.0000       7.398459       201.3223 
 2386   0.0000       7.400495       201.3777 
 2387   0.0000       7.404261       201.4802 
 2388   0.0000       7.411088       201.6659 
 2389   0.0000       7.415326       201.7813 
 2390   0.0000       7.420429       201.9201 
 2391   0.0000       7.424275       202.0248 
 2392   0.0000       7.435329       202.3256 
 2393   0.0000       7.436736       202.3639 
 2394   0.0000       7.447946       202.6689 
 2395   0.0000       7.448188       202.6755 
 2396   0.0000       7.461301       203.0323 
 2397   0.0000       7.462532       203.0658 
 2398   0.0000       7.472402       203.3344 
 2399   0.0000       7.483118       203.6260 
 2400   0.0000       7.488584       203.7747 
 2401   0.0000       7.492070       203.8696 
 2402   0.0000       7.501058       204.1142 
 2403   0.0000       7.503970       204.1934 
 2404   0.0000       7.512748       204.4323 
 2405   0.0000       7.518413       204.5864 
 2406   0.0000       7.520961       204.6558 
 2407   0.0000       7.531207       204.9346 
 2408   0.0000       7.532708       204.9754 
 2409   0.0000       7.540092       205.1763 
 2410   0.0000       7.543286       205.2633 
 2411   0.0000       7.546001       205.3371 
 2412   0.0000       7.572494       206.0581 
 2413   0.0000       7.586466       206.4382 
 2414   0.0000       7.587239       206.4593 
 2415   0.0000       7.595648       206.6881 
 2416   0.0000       7.600414       206.8178 
 2417   0.0000       7.613552       207.1753 
 2418   0.0000       7.635913       207.7838 
 2419   0.0000       7.663162       208.5252 
 2420   0.0000       7.669212       208.6899 
 2421   0.0000       7.700610       209.5442 
 2422   0.0000       7.752253       210.9495 
 2423   0.0000       7.780538       211.7192 
 2424   0.0000       8.050611       219.0683 
 2425   0.0000       8.089062       220.1146 
 2426   0.0000       8.090614       220.1568 
 2427   0.0000       8.098993       220.3848 
 2428   0.0000       8.107746       220.6230 
 2429   0.0000       8.112087       220.7411 
 2430   0.0000       8.126389       221.1303 
 2431   0.0000       8.144055       221.6110 
 2432   0.0000       8.171652       222.3620 
 2433   0.0000       8.174133       222.4295 
 2434   0.0000       8.185243       222.7318 
 2435   0.0000       8.187806       222.8015 
 2436   0.0000       8.193231       222.9492 
 2437   0.0000       8.199089       223.1086 
 2438   0.0000       8.207929       223.3491 
 2439   0.0000       8.209372       223.3884 
 2440   0.0000       8.212539       223.4746 
 2441   0.0000       8.217113       223.5990 
 2442   0.0000       8.224815       223.8086 
 2443   0.0000       8.243788       224.3249 
 2444   0.0000       8.270149       225.0422 
 2445   0.0000       8.274992       225.1740 
 2446   0.0000       8.280650       225.3279 
 2447   0.0000       8.285805       225.4682 
 2448   0.0000       8.324444       226.5196 
 2449   0.0000       8.325680       226.5533 
 2450   0.0000       8.347811       227.1555 
 2451   0.0000       8.384206       228.1458 
 2452   0.0000       8.460390       230.2189 
 2453   0.0000       8.505813       231.4549 
 2454   0.0000      13.119921       357.0112 
 2455   0.0000      13.143611       357.6558 
 2456   0.0000      13.214283       359.5789 
 2457   0.0000      13.444642       365.8473 
 2458   0.0000      13.536986       368.3601 
 2459   0.0000      13.541225       368.4755 
 2460   0.0000      13.561753       369.0341 
 2461   0.0000      13.593989       369.9112 
 2462   0.0000      13.617379       370.5477 
 2463   0.0000      13.652937       371.5153 
 2464   0.0000      13.674278       372.0960 
 2465   0.0000      13.708733       373.0336 
 2466   0.0000      13.855029       377.0145 
 2467   0.0000      13.877563       377.6277 
 2468   0.0000      13.885492       377.8434 
 2469   0.0000      13.961758       379.9187 
 2470   0.0000      14.001723       381.0062 
 2471   0.0000      14.030547       381.7906 
 2472   0.0000      14.087590       383.3428 
 2473   0.0000      14.111823       384.0022 
 2474   0.0000      14.203502       386.4969 
 2475   0.0000      14.350205       390.4889 
 2476   0.0000      14.493852       394.3978 
 2477   0.0000      14.609529       397.5455 
 2478   0.0000      14.683483       399.5579 
 2479   0.0000      14.739145       401.0725 
 2480   0.0000      15.044399       409.3789 
 2481   0.0000      15.504003       421.8854 
 2482   0.0000      15.592133       424.2835 
 2483   0.0000      15.762971       428.9322 
 2484   0.0000      16.446672       447.5367 
 2485   0.0000      16.604684       451.8364 
 2486   0.0000      16.792402       456.9445 
 2487   0.0000      17.832983       485.2601 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.317791
   1 H :    0.155161
   2 H :    0.208984
   3 C :    0.039170
   4 H :    0.101885
   5 H :    0.179868
   6 C :   -0.381567
   7 H :    0.132996
   8 H :    0.227520
   9 C :   -0.285575
  10 H :    0.238230
  11 H :    0.163992
  12 O :   -0.433878
  13 H :    0.208760
  14 O :   -0.524563
  15 H :    0.264850
  16 O :   -0.569609
  17 H :    0.291632
  18 H :    0.255620
  19 O :   -0.574220
  20 H :    0.266155
  21 H :    0.281772
  22 O :   -0.581503
  23 H :    0.197708
  24 H :    0.328117
  25 O :   -0.473729
  26 H :    0.262437
  27 H :    0.198626
  28 O :   -0.538618
  29 H :    0.203153
  30 H :    0.325259
  31 O :   -0.444888
  32 H :    0.286112
  33 H :    0.171631
  34 O :   -0.515344
  35 H :    0.311176
  36 H :    0.270948
  37 O :   -0.584084
  38 H :    0.275096
  39 H :    0.267123
  40 O :   -0.376131
  41 H :    0.187644
  42 H :    0.214720
  43 O :   -0.578036
  44 H :    0.261242
  45 H :    0.295369
  46 O :   -0.577416
  47 H :    0.298091
  48 H :    0.309576
  49 O :   -0.634077
  50 H :    0.271728
  51 H :    0.317914
  52 O :   -0.521982
  53 H :    0.267257
  54 H :    0.279592
  55 O :   -0.543574
  56 H :    0.303193
  57 H :    0.226669
  58 O :   -0.491989
  59 H :    0.176256
  60 H :    0.357167
  61 O :   -0.654071
  62 H :    0.317415
  63 H :    0.329744
  64 O :   -0.619049
  65 H :    0.274156
  66 H :    0.318534
  67 O :   -0.586539
  68 H :    0.262521
  69 H :    0.327143
  70 O :   -0.581741
  71 H :    0.336763
  72 H :    0.312888
  73 O :   -0.545700
  74 H :    0.264480
  75 H :    0.258632
  76 O :   -0.474152
  77 H :    0.245945
  78 H :    0.260171
  79 O :   -0.546965
  80 H :    0.318562
  81 H :    0.257643
  82 O :   -0.392186
  83 H :    0.181890
  84 H :    0.228832
  85 O :   -0.645817
  86 H :    0.320634
  87 H :    0.332373
  88 O :   -0.619041
  89 H :    0.310035
  90 H :    0.311554
  91 O :   -0.568147
  92 H :    0.291342
  93 H :    0.280388
  94 O :   -0.531290
  95 H :    0.222359
  96 H :    0.299546
  97 O :   -0.628953
  98 H :    0.248504
  99 H :    0.349775
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.630565
   1 H :    0.153973
   2 H :    0.165233
   3 C :   -0.405299
   4 H :    0.198064
   5 H :    0.179285
   6 C :   -0.482232
   7 H :    0.165419
   8 H :    0.194454
   9 C :   -0.630110
  10 H :    0.101439
  11 H :    0.191000
  12 O :    0.355028
  13 H :   -0.011811
  14 O :    0.264195
  15 H :   -0.095706
  16 O :    0.262156
  17 H :   -0.178426
  18 H :   -0.102606
  19 O :    0.332957
  20 H :   -0.174298
  21 H :   -0.166323
  22 O :    0.250433
  23 H :   -0.148957
  24 H :   -0.116315
  25 O :    0.271236
  26 H :   -0.118489
  27 H :   -0.134102
  28 O :    0.283582
  29 H :   -0.152912
  30 H :   -0.101149
  31 O :    0.319991
  32 H :   -0.106794
  33 H :   -0.129702
  34 O :    0.275482
  35 H :   -0.052145
  36 H :   -0.028052
  37 O :    0.258035
  38 H :   -0.123049
  39 H :   -0.190027
  40 O :    0.365162
  41 H :   -0.159652
  42 H :   -0.148581
  43 O :    0.168952
  44 H :   -0.073202
  45 H :   -0.158392
  46 O :    0.286750
  47 H :   -0.115725
  48 H :   -0.131933
  49 O :    0.134976
  50 H :   -0.096982
  51 H :   -0.151404
  52 O :    0.295712
  53 H :   -0.070621
  54 H :   -0.151283
  55 O :    0.221873
  56 H :   -0.085829
  57 H :   -0.206101
  58 O :    0.335940
  59 H :   -0.147203
  60 H :   -0.073545
  61 O :    0.209673
  62 H :   -0.169233
  63 H :   -0.096576
  64 O :    0.128222
  65 H :   -0.179881
  66 H :   -0.038566
  67 O :    0.122389
  68 H :   -0.111379
  69 H :   -0.080996
  70 O :    0.252684
  71 H :   -0.028880
  72 H :   -0.088439
  73 O :    0.241557
  74 H :   -0.118980
  75 H :   -0.173872
  76 O :    0.239587
  77 H :   -0.037389
  78 H :   -0.106199
  79 O :    0.201621
  80 H :   -0.008834
  81 H :   -0.124951
  82 O :    0.307593
  83 H :   -0.154606
  84 H :   -0.074523
  85 O :    0.159433
  86 H :   -0.069351
  87 H :   -0.136207
  88 O :    0.217119
  89 H :   -0.154353
  90 H :   -0.054606
  91 O :    0.203994
  92 H :   -0.029814
  93 H :   -0.147612
  94 O :    0.162537
  95 H :   -0.104096
  96 H :   -0.107329
  97 O :    0.181854
  98 H :   -0.126819
  99 H :   -0.086575
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.590921  s :     2.590921
      pz      :     0.864630  p :     2.535527
      px      :     0.831504
      py      :     0.839394
      dz2     :     0.161904  d :     1.033716
      dxz     :     0.248147
      dyz     :     0.232122
      dx2y2   :     0.161367
      dxy     :     0.230175
      f0      :     0.057775  f :     0.470400
      f+1     :     0.071393
      f-1     :     0.059322
      f+2     :     0.069576
      f-2     :     0.078595
      f+3     :     0.081309
      f-3     :     0.052431
  1 H s       :     0.671547  s :     0.671547
      pz      :     0.056433  p :     0.147746
      px      :     0.044616
      py      :     0.046697
      dz2     :     0.006108  d :     0.026734
      dxz     :     0.005753
      dyz     :     0.006343
      dx2y2   :     0.003210
      dxy     :     0.005320
  2 H s       :     0.667063  s :     0.667063
      pz      :     0.044804  p :     0.142100
      px      :     0.043625
      py      :     0.053671
      dz2     :     0.003763  d :     0.025604
      dxz     :     0.004832
      dyz     :     0.005803
      dx2y2   :     0.004369
      dxy     :     0.006837
  3 C s       :     2.575506  s :     2.575506
      pz      :     0.848463  p :     2.610018
      px      :     0.864414
      py      :     0.897141
      dz2     :     0.174322  d :     0.860624
      dxz     :     0.146447
      dyz     :     0.154446
      dx2y2   :     0.153857
      dxy     :     0.231552
      f0      :     0.041693  f :     0.359151
      f+1     :     0.048664
      f-1     :     0.044704
      f+2     :     0.061849
      f-2     :     0.038695
      f+3     :     0.038974
      f-3     :     0.084573
  4 H s       :     0.639335  s :     0.639335
      pz      :     0.064107  p :     0.137284
      px      :     0.037990
      py      :     0.035187
      dz2     :     0.009050  d :     0.025317
      dxz     :     0.007205
      dyz     :     0.005954
      dx2y2   :     0.001081
      dxy     :     0.002028
  5 H s       :     0.648482  s :     0.648482
      pz      :     0.037254  p :     0.145214
      px      :     0.057478
      py      :     0.050483
      dz2     :     0.002577  d :     0.027019
      dxz     :     0.005504
      dyz     :     0.002682
      dx2y2   :     0.008462
      dxy     :     0.007795
  6 C s       :     2.558883  s :     2.558883
      pz      :     0.872757  p :     2.615061
      px      :     0.855883
      py      :     0.886421
      dz2     :     0.157779  d :     0.923144
      dxz     :     0.160649
      dyz     :     0.245955
      dx2y2   :     0.202388
      dxy     :     0.156373
      f0      :     0.071235  f :     0.385143
      f+1     :     0.049556
      f-1     :     0.053136
      f+2     :     0.050524
      f-2     :     0.063303
      f+3     :     0.045994
      f-3     :     0.051397
  7 H s       :     0.646260  s :     0.646260
      pz      :     0.044315  p :     0.158413
      px      :     0.070751
      py      :     0.043347
      dz2     :     0.003973  d :     0.029908
      dxz     :     0.008889
      dyz     :     0.001055
      dx2y2   :     0.007128
      dxy     :     0.008862
  8 H s       :     0.634016  s :     0.634016
      pz      :     0.052804  p :     0.144757
      px      :     0.045643
      py      :     0.046310
      dz2     :     0.007344  d :     0.026773
      dxz     :     0.004156
      dyz     :     0.006355
      dx2y2   :     0.004879
      dxy     :     0.004039
  9 C s       :     2.555779  s :     2.555779
      pz      :     0.834154  p :     2.510786
      px      :     0.815312
      py      :     0.861320
      dz2     :     0.280418  d :     1.064844
      dxz     :     0.203592
      dyz     :     0.230485
      dx2y2   :     0.234050
      dxy     :     0.116298
      f0      :     0.108728  f :     0.498701
      f+1     :     0.076324
      f-1     :     0.077437
      f+2     :     0.097137
      f-2     :     0.077234
      f+3     :     0.033975
      f-3     :     0.027866
 10 H s       :     0.697982  s :     0.697982
      pz      :     0.043501  p :     0.166828
      px      :     0.046554
      py      :     0.076773
      dz2     :     0.003665  d :     0.033751
      dxz     :     0.000863
      dyz     :     0.009755
      dx2y2   :     0.010374
      dxy     :     0.009095
 11 H s       :     0.637945  s :     0.637945
      pz      :     0.037321  p :     0.143996
      px      :     0.070766
      py      :     0.035909
      dz2     :     0.003401  d :     0.027059
      dxz     :     0.008338
      dyz     :     0.000316
      dx2y2   :     0.007687
      dxy     :     0.007317
 12 O s       :     3.098301  s :     3.098301
      pz      :     1.241191  p :     4.137764
      px      :     1.480457
      py      :     1.416116
      dz2     :     0.098177  d :     0.327756
      dxz     :     0.044343
      dyz     :     0.077319
      dx2y2   :     0.059387
      dxy     :     0.048531
      f0      :     0.014429  f :     0.081151
      f+1     :     0.008727
      f-1     :     0.015709
      f+2     :     0.017412
      f-2     :     0.010580
      f+3     :     0.003650
      f-3     :     0.010643
 13 H s       :     0.568949  s :     0.568949
      pz      :     0.127800  p :     0.345996
      px      :     0.091493
      py      :     0.126703
      dz2     :     0.025566  d :     0.096867
      dxz     :     0.020813
      dyz     :     0.027356
      dx2y2   :     0.011401
      dxy     :     0.011730
 14 O s       :     3.114328  s :     3.114328
      pz      :     1.476878  p :     4.217983
      px      :     1.322789
      py      :     1.418316
      dz2     :     0.047759  d :     0.331134
      dxz     :     0.062125
      dyz     :     0.060829
      dx2y2   :     0.072166
      dxy     :     0.088256
      f0      :     0.005188  f :     0.072360
      f+1     :     0.010591
      f-1     :     0.008182
      f+2     :     0.012361
      f-2     :     0.011807
      f+3     :     0.010513
      f-3     :     0.013719
 15 H s       :     0.557538  s :     0.557538
      pz      :     0.106056  p :     0.437990
      px      :     0.203686
      py      :     0.128248
      dz2     :     0.014144  d :     0.100178
      dxz     :     0.021004
      dyz     :     0.013053
      dx2y2   :     0.026370
      dxy     :     0.025607
 16 O s       :     3.179786  s :     3.179786
      pz      :     1.624950  p :     4.410901
      px      :     1.419545
      py      :     1.366407
      dz2     :     0.025319  d :     0.124026
      dxz     :     0.016815
      dyz     :     0.009439
      dx2y2   :     0.045354
      dxy     :     0.027099
      f0      :     0.001944  f :     0.023131
      f+1     :     0.001076
      f-1     :     0.002249
      f+2     :     0.003650
      f-2     :     0.001550
      f+3     :     0.006571
      f-3     :     0.006091
 17 H s       :     0.597148  s :     0.597148
      pz      :     0.120566  p :     0.481127
      px      :     0.090661
      py      :     0.269899
      dz2     :     0.008968  d :     0.100152
      dxz     :     0.000767
      dyz     :     0.035072
      dx2y2   :     0.026383
      dxy     :     0.028961
 18 H s       :     0.608792  s :     0.608792
      pz      :     0.132321  p :     0.399145
      px      :     0.183553
      py      :     0.083271
      dz2     :     0.014530  d :     0.094668
      dxz     :     0.028765
      dyz     :     0.004951
      dx2y2   :     0.024983
      dxy     :     0.021439
 19 O s       :     3.138002  s :     3.138002
      pz      :     1.487160  p :     4.383307
      px      :     1.365977
      py      :     1.530170
      dz2     :     0.026647  d :     0.125521
      dxz     :     0.022693
      dyz     :     0.023942
      dx2y2   :     0.037474
      dxy     :     0.014765
      f0      :     0.001702  f :     0.020213
      f+1     :     0.003595
      f-1     :     0.002957
      f+2     :     0.002255
      f-2     :     0.003179
      f+3     :     0.002795
      f-3     :     0.003730
 20 H s       :     0.624057  s :     0.624057
      pz      :     0.160194  p :     0.441004
      px      :     0.101039
      py      :     0.179770
      dz2     :     0.031166  d :     0.109237
      dxz     :     0.016279
      dyz     :     0.024424
      dx2y2   :     0.020994
      dxy     :     0.016374
 21 H s       :     0.606685  s :     0.606685
      pz      :     0.107008  p :     0.455644
      px      :     0.233461
      py      :     0.115176
      dz2     :     0.011124  d :     0.103993
      dxz     :     0.030440
      dyz     :     0.003690
      dx2y2   :     0.025646
      dxy     :     0.033093
 22 O s       :     3.183428  s :     3.183428
      pz      :     1.583229  p :     4.443325
      px      :     1.307100
      py      :     1.552996
      dz2     :     0.027654  d :     0.104603
      dxz     :     0.013736
      dyz     :     0.007255
      dx2y2   :     0.023041
      dxy     :     0.032918
      f0      :     0.002887  f :     0.018211
      f+1     :     0.001179
      f-1     :     0.001078
      f+2     :     0.002160
      f-2     :     0.003504
      f+3     :     0.004085
      f-3     :     0.003318
 23 H s       :     0.637348  s :     0.637348
      pz      :     0.122302  p :     0.409090
      px      :     0.168273
      py      :     0.118516
      dz2     :     0.011712  d :     0.102518
      dxz     :     0.032627
      dyz     :     0.003619
      dx2y2   :     0.022296
      dxy     :     0.032265
 24 H s       :     0.589830  s :     0.589830
      pz      :     0.111989  p :     0.434609
      px      :     0.125529
      py      :     0.197090
      dz2     :     0.012175  d :     0.091877
      dxz     :     0.015090
      dyz     :     0.016939
      dx2y2   :     0.026450
      dxy     :     0.021223
 25 O s       :     3.171667  s :     3.171667
      pz      :     1.428162  p :     4.420242
      px      :     1.572784
      py      :     1.419297
      dz2     :     0.021805  d :     0.116437
      dxz     :     0.020156
      dyz     :     0.032479
      dx2y2   :     0.020551
      dxy     :     0.021446
      f0      :     0.002138  f :     0.020417
      f+1     :     0.004772
      f-1     :     0.002773
      f+2     :     0.001630
      f-2     :     0.003958
      f+3     :     0.004060
      f-3     :     0.001085
 26 H s       :     0.603852  s :     0.603852
      pz      :     0.101520  p :     0.420292
      px      :     0.130618
      py      :     0.188154
      dz2     :     0.013257  d :     0.094346
      dxz     :     0.008998
      dyz     :     0.019615
      dx2y2   :     0.026849
      dxy     :     0.025625
 27 H s       :     0.628722  s :     0.628722
      pz      :     0.162380  p :     0.397718
      px      :     0.135638
      py      :     0.099699
      dz2     :     0.035714  d :     0.107662
      dxz     :     0.028913
      dyz     :     0.022757
      dx2y2   :     0.010202
      dxy     :     0.010076
 28 O s       :     3.170151  s :     3.170151
      pz      :     1.334828  p :     4.416358
      px      :     1.552332
      py      :     1.529198
      dz2     :     0.014300  d :     0.108880
      dxz     :     0.034548
      dyz     :     0.023184
      dx2y2   :     0.017995
      dxy     :     0.018853
      f0      :     0.001919  f :     0.021029
      f+1     :     0.005631
      f-1     :     0.001492
      f+2     :     0.003450
      f-2     :     0.004994
      f+3     :     0.002958
      f-3     :     0.000584
 29 H s       :     0.637713  s :     0.637713
      pz      :     0.140789  p :     0.407935
      px      :     0.155761
      py      :     0.111385
      dz2     :     0.029788  d :     0.107264
      dxz     :     0.028300
      dyz     :     0.023990
      dx2y2   :     0.012218
      dxy     :     0.012968
 30 H s       :     0.584575  s :     0.584575
      pz      :     0.123436  p :     0.423514
      px      :     0.133741
      py      :     0.166336
      dz2     :     0.022274  d :     0.093061
      dxz     :     0.019581
      dyz     :     0.019221
      dx2y2   :     0.016773
      dxy     :     0.015212
 31 O s       :     3.152147  s :     3.152147
      pz      :     1.348954  p :     4.377398
      px      :     1.503442
      py      :     1.525002
      dz2     :     0.018353  d :     0.128129
      dxz     :     0.024179
      dyz     :     0.043478
      dx2y2   :     0.012984
      dxy     :     0.029137
      f0      :     0.001386  f :     0.022334
      f+1     :     0.003857
      f-1     :     0.005005
      f+2     :     0.004045
      f-2     :     0.003061
      f+3     :     0.001074
      f-3     :     0.003906
 32 H s       :     0.593903  s :     0.593903
      pz      :     0.153864  p :     0.415362
      px      :     0.143070
      py      :     0.118429
      dz2     :     0.023495  d :     0.097529
      dxz     :     0.024089
      dyz     :     0.020973
      dx2y2   :     0.016203
      dxy     :     0.012769
 33 H s       :     0.641016  s :     0.641016
      pz      :     0.130439  p :     0.384916
      px      :     0.103991
      py      :     0.150486
      dz2     :     0.028715  d :     0.103770
      dxz     :     0.020723
      dyz     :     0.026725
      dx2y2   :     0.014140
      dxy     :     0.013468
 34 O s       :     3.202340  s :     3.202340
      pz      :     1.311173  p :     4.392168
      px      :     1.520341
      py      :     1.560653
      dz2     :     0.020751  d :     0.106989
      dxz     :     0.023495
      dyz     :     0.024020
      dx2y2   :     0.024059
      dxy     :     0.014662
      f0      :     0.002798  f :     0.023022
      f+1     :     0.006936
      f-1     :     0.001950
      f+2     :     0.001843
      f-2     :     0.004873
      f+3     :     0.002369
      f-3     :     0.002253
 35 H s       :     0.603865  s :     0.603865
      pz      :     0.097027  p :     0.353790
      px      :     0.125215
      py      :     0.131549
      dz2     :     0.019649  d :     0.094491
      dxz     :     0.017766
      dyz     :     0.018138
      dx2y2   :     0.020977
      dxy     :     0.017961
 36 H s       :     0.604183  s :     0.604183
      pz      :     0.132788  p :     0.334804
      px      :     0.108344
      py      :     0.093672
      dz2     :     0.024946  d :     0.089066
      dxz     :     0.027921
      dyz     :     0.024957
      dx2y2   :     0.006107
      dxy     :     0.005135
 37 O s       :     3.170379  s :     3.170379
      pz      :     1.600530  p :     4.446189
      px      :     1.344171
      py      :     1.501488
      dz2     :     0.013878  d :     0.105865
      dxz     :     0.012842
      dyz     :     0.017552
      dx2y2   :     0.013631
      dxy     :     0.047962
      f0      :     0.001984  f :     0.019533
      f+1     :     0.001682
      f-1     :     0.001038
      f+2     :     0.000751
      f-2     :     0.003694
      f+3     :     0.004459
      f-3     :     0.005925
 38 H s       :     0.619525  s :     0.619525
      pz      :     0.129912  p :     0.396610
      px      :     0.123830
      py      :     0.142868
      dz2     :     0.017867  d :     0.106914
      dxz     :     0.019918
      dyz     :     0.016605
      dx2y2   :     0.026705
      dxy     :     0.025820
 39 H s       :     0.589518  s :     0.589518
      pz      :     0.110834  p :     0.499072
      px      :     0.195102
      py      :     0.193136
      dz2     :     0.010295  d :     0.101437
      dxz     :     0.019389
      dyz     :     0.015066
      dx2y2   :     0.029388
      dxy     :     0.027299
 40 O s       :     3.156616  s :     3.156616
      pz      :     1.607578  p :     4.384175
      px      :     1.479724
      py      :     1.296874
      dz2     :     0.008153  d :     0.074755
      dxz     :     0.012479
      dyz     :     0.008860
      dx2y2   :     0.020650
      dxy     :     0.024613
      f0      :     0.001728  f :     0.019292
      f+1     :     0.001008
      f-1     :     0.001084
      f+2     :     0.002321
      f-2     :     0.003327
      f+3     :     0.003543
      f-3     :     0.006281
 41 H s       :     0.641351  s :     0.641351
      pz      :     0.136726  p :     0.408363
      px      :     0.171266
      py      :     0.100372
      dz2     :     0.015067  d :     0.109938
      dxz     :     0.026666
      dyz     :     0.012444
      dx2y2   :     0.033893
      dxy     :     0.021868
 42 H s       :     0.634543  s :     0.634543
      pz      :     0.129682  p :     0.404730
      px      :     0.118601
      py      :     0.156447
      dz2     :     0.011169  d :     0.109308
      dxz     :     0.003114
      dyz     :     0.036381
      dx2y2   :     0.022915
      dxy     :     0.035728
 43 O s       :     3.232293  s :     3.232293
      pz      :     1.585170  p :     4.511264
      px      :     1.480594
      py      :     1.445500
      dz2     :     0.006595  d :     0.069420
      dxz     :     0.006631
      dyz     :     0.020985
      dx2y2   :     0.016016
      dxy     :     0.019193
      f0      :     0.000864  f :     0.018071
      f+1     :     0.002207
      f-1     :     0.001998
      f+2     :     0.002559
      f-2     :     0.002529
      f+3     :     0.002489
      f-3     :     0.005425
 44 H s       :     0.622172  s :     0.622172
      pz      :     0.098239  p :     0.358473
      px      :     0.164845
      py      :     0.095389
      dz2     :     0.009459  d :     0.092556
      dxz     :     0.023271
      dyz     :     0.006595
      dx2y2   :     0.029690
      dxy     :     0.023541
 45 H s       :     0.613210  s :     0.613210
      pz      :     0.151832  p :     0.445874
      px      :     0.112340
      py      :     0.181703
      dz2     :     0.024515  d :     0.099308
      dxz     :     0.013489
      dyz     :     0.022635
      dx2y2   :     0.017002
      dxy     :     0.021666
 46 O s       :     3.179469  s :     3.179469
      pz      :     1.286779  p :     4.454114
      px      :     1.598285
      py      :     1.569050
      dz2     :     0.015718  d :     0.064931
      dxz     :     0.010057
      dyz     :     0.029545
      dx2y2   :     0.003177
      dxy     :     0.006434
      f0      :     0.000554  f :     0.014735
      f+1     :     0.002172
      f-1     :     0.005860
      f+2     :     0.001775
      f-2     :     0.003594
      f+3     :     0.000112
      f-3     :     0.000667
 47 H s       :     0.628260  s :     0.628260
      pz      :     0.122916  p :     0.385529
      px      :     0.133417
      py      :     0.129196
      dz2     :     0.026110  d :     0.101937
      dxz     :     0.023916
      dyz     :     0.025705
      dx2y2   :     0.014270
      dxy     :     0.011936
 48 H s       :     0.630970  s :     0.630970
      pz      :     0.135574  p :     0.396023
      px      :     0.116553
      py      :     0.143897
      dz2     :     0.027731  d :     0.104940
      dxz     :     0.027566
      dyz     :     0.029592
      dx2y2   :     0.010167
      dxy     :     0.009884
 49 O s       :     3.235813  s :     3.235813
      pz      :     1.562876  p :     4.534623
      px      :     1.411105
      py      :     1.560643
      dz2     :     0.008734  d :     0.075588
      dxz     :     0.013223
      dyz     :     0.016210
      dx2y2   :     0.006226
      dxy     :     0.031195
      f0      :     0.000667  f :     0.018999
      f+1     :     0.002929
      f-1     :     0.002790
      f+2     :     0.000630
      f-2     :     0.004907
      f+3     :     0.003074
      f-3     :     0.004004
 50 H s       :     0.623929  s :     0.623929
      pz      :     0.100649  p :     0.374419
      px      :     0.128012
      py      :     0.145758
      dz2     :     0.009719  d :     0.098635
      dxz     :     0.017955
      dyz     :     0.013748
      dx2y2   :     0.031081
      dxy     :     0.026132
 51 H s       :     0.600336  s :     0.600336
      pz      :     0.149241  p :     0.452915
      px      :     0.117631
      py      :     0.186043
      dz2     :     0.026612  d :     0.098153
      dxz     :     0.016547
      dyz     :     0.020753
      dx2y2   :     0.017766
      dxy     :     0.016475
 52 O s       :     3.178665  s :     3.178665
      pz      :     1.584603  p :     4.432636
      px      :     1.491488
      py      :     1.356546
      dz2     :     0.007908  d :     0.074812
      dxz     :     0.010030
      dyz     :     0.010481
      dx2y2   :     0.011135
      dxy     :     0.035259
      f0      :     0.002207  f :     0.018175
      f+1     :     0.000696
      f-1     :     0.001431
      f+2     :     0.000467
      f-2     :     0.004103
      f+3     :     0.004728
      f-3     :     0.004544
 53 H s       :     0.619047  s :     0.619047
      pz      :     0.113290  p :     0.357483
      px      :     0.119594
      py      :     0.124599
      dz2     :     0.015702  d :     0.094091
      dxz     :     0.012258
      dyz     :     0.020310
      dx2y2   :     0.021112
      dxy     :     0.024709
 54 H s       :     0.632371  s :     0.632371
      pz      :     0.127431  p :     0.409134
      px      :     0.161694
      py      :     0.120009
      dz2     :     0.016320  d :     0.109778
      dxz     :     0.021744
      dyz     :     0.016221
      dx2y2   :     0.030543
      dxy     :     0.024950
 55 O s       :     3.185241  s :     3.185241
      pz      :     1.317542  p :     4.499916
      px      :     1.558130
      py      :     1.624244
      dz2     :     0.035008  d :     0.075270
      dxz     :     0.017825
      dyz     :     0.010670
      dx2y2   :     0.002909
      dxy     :     0.008858
      f0      :     0.005206  f :     0.017699
      f+1     :     0.003194
      f-1     :     0.003055
      f+2     :     0.000720
      f-2     :     0.003232
      f+3     :     0.000592
      f-3     :     0.001700
 56 H s       :     0.592426  s :     0.592426
      pz      :     0.204540  p :     0.401760
      px      :     0.095924
      py      :     0.101297
      dz2     :     0.027172  d :     0.091642
      dxz     :     0.030652
      dyz     :     0.030265
      dx2y2   :     0.002095
      dxy     :     0.001458
 57 H s       :     0.649663  s :     0.649663
      pz      :     0.110083  p :     0.437891
      px      :     0.172879
      py      :     0.154929
      dz2     :     0.023683  d :     0.118547
      dxz     :     0.021260
      dyz     :     0.015801
      dx2y2   :     0.032202
      dxy     :     0.025601
 58 O s       :     3.167032  s :     3.167032
      pz      :     1.341492  p :     4.390504
      px      :     1.468808
      py      :     1.580204
      dz2     :     0.025987  d :     0.087795
      dxz     :     0.018956
      dyz     :     0.011619
      dx2y2   :     0.013576
      dxy     :     0.017656
      f0      :     0.003836  f :     0.018729
      f+1     :     0.001964
      f-1     :     0.004186
      f+2     :     0.003818
      f-2     :     0.000734
      f+3     :     0.003727
      f-3     :     0.000465
 59 H s       :     0.648038  s :     0.648038
      pz      :     0.158788  p :     0.394044
      px      :     0.104858
      py      :     0.130399
      dz2     :     0.032633  d :     0.105121
      dxz     :     0.029957
      dyz     :     0.032379
      dx2y2   :     0.005353
      dxy     :     0.004798
 60 H s       :     0.608492  s :     0.608492
      pz      :     0.094462  p :     0.366411
      px      :     0.168352
      py      :     0.103598
      dz2     :     0.019402  d :     0.098643
      dxz     :     0.023346
      dyz     :     0.009499
      dx2y2   :     0.021296
      dxy     :     0.025100
 61 O s       :     3.193688  s :     3.193688
      pz      :     1.593752  p :     4.470179
      px      :     1.565223
      py      :     1.311204
      dz2     :     0.018315  d :     0.108043
      dxz     :     0.011128
      dyz     :     0.021375
      dx2y2   :     0.033315
      dxy     :     0.023911
      f0      :     0.001613  f :     0.018417
      f+1     :     0.001489
      f-1     :     0.002448
      f+2     :     0.002729
      f-2     :     0.003769
      f+3     :     0.006013
      f-3     :     0.000356
 62 H s       :     0.608211  s :     0.608211
      pz      :     0.151559  p :     0.459774
      px      :     0.131401
      py      :     0.176813
      dz2     :     0.025128  d :     0.101249
      dxz     :     0.014263
      dyz     :     0.023165
      dx2y2   :     0.017238
      dxy     :     0.021454
 63 H s       :     0.606290  s :     0.606290
      pz      :     0.099068  p :     0.400146
      px      :     0.115562
      py      :     0.185516
      dz2     :     0.008526  d :     0.090140
      dxz     :     0.004867
      dyz     :     0.025145
      dx2y2   :     0.023581
      dxy     :     0.028021
 64 O s       :     3.240396  s :     3.240396
      pz      :     1.683703  p :     4.543811
      px      :     1.387946
      py      :     1.472161
      dz2     :     0.011156  d :     0.071438
      dxz     :     0.002487
      dyz     :     0.006011
      dx2y2   :     0.037403
      dxy     :     0.014380
      f0      :     0.001456  f :     0.016134
      f+1     :     0.002063
      f-1     :     0.001136
      f+2     :     0.001006
      f-2     :     0.000506
      f+3     :     0.006970
      f-3     :     0.002997
 65 H s       :     0.622802  s :     0.622802
      pz      :     0.119610  p :     0.455775
      px      :     0.237232
      py      :     0.098934
      dz2     :     0.009529  d :     0.101304
      dxz     :     0.035868
      dyz     :     0.000882
      dx2y2   :     0.024625
      dxy     :     0.030401
 66 H s       :     0.595963  s :     0.595963
      pz      :     0.098980  p :     0.364054
      px      :     0.070770
      py      :     0.194304
      dz2     :     0.009047  d :     0.078549
      dxz     :     0.004262
      dyz     :     0.022462
      dx2y2   :     0.024302
      dxy     :     0.018475
 67 O s       :     3.246110  s :     3.246110
      pz      :     1.669455  p :     4.546637
      px      :     1.487215
      py      :     1.389967
      dz2     :     0.011051  d :     0.067851
      dxz     :     0.007330
      dyz     :     0.005663
      dx2y2   :     0.033029
      dxy     :     0.010778
      f0      :     0.001781  f :     0.017012
      f+1     :     0.000487
      f-1     :     0.000982
      f+2     :     0.004142
      f-2     :     0.001294
      f+3     :     0.002246
      f-3     :     0.006081
 68 H s       :     0.627535  s :     0.627535
      pz      :     0.123068  p :     0.390814
      px      :     0.182095
      py      :     0.085652
      dz2     :     0.014029  d :     0.093030
      dxz     :     0.026772
      dyz     :     0.006158
      dx2y2   :     0.026270
      dxy     :     0.019801
 69 H s       :     0.604671  s :     0.604671
      pz      :     0.104493  p :     0.388897
      px      :     0.084447
      py      :     0.199957
      dz2     :     0.009403  d :     0.087428
      dxz     :     0.001033
      dyz     :     0.029173
      dx2y2   :     0.023043
      dxy     :     0.024776
 70 O s       :     3.198497  s :     3.198497
      pz      :     1.318217  p :     4.437524
      px      :     1.670902
      py      :     1.448405
      dz2     :     0.018799  d :     0.089347
      dxz     :     0.005370
      dyz     :     0.033656
      dx2y2   :     0.028909
      dxy     :     0.002615
      f0      :     0.003481  f :     0.021948
      f+1     :     0.002280
      f-1     :     0.005168
      f+2     :     0.005711
      f-2     :     0.001347
      f+3     :     0.000664
      f-3     :     0.003299
 71 H s       :     0.601340  s :     0.601340
      pz      :     0.134989  p :     0.338047
      px      :     0.107325
      py      :     0.095733
      dz2     :     0.026046  d :     0.089493
      dxz     :     0.025724
      dyz     :     0.026553
      dx2y2   :     0.005466
      dxy     :     0.005704
 72 H s       :     0.617029  s :     0.617029
      pz      :     0.100745  p :     0.372004
      px      :     0.111584
      py      :     0.159675
      dz2     :     0.021133  d :     0.099405
      dxz     :     0.012964
      dyz     :     0.023768
      dx2y2   :     0.018994
      dxy     :     0.022547
 73 O s       :     3.178574  s :     3.178574
      pz      :     1.626782  p :     4.492435
      px      :     1.557565
      py      :     1.308087
      dz2     :     0.007188  d :     0.071085
      dxz     :     0.007055
      dyz     :     0.010853
      dx2y2   :     0.012753
      dxy     :     0.033235
      f0      :     0.001302  f :     0.016349
      f+1     :     0.000948
      f-1     :     0.002186
      f+2     :     0.000406
      f-2     :     0.003013
      f+3     :     0.006305
      f-3     :     0.002189
 74 H s       :     0.608528  s :     0.608528
      pz      :     0.108901  p :     0.413303
      px      :     0.133056
      py      :     0.171346
      dz2     :     0.008554  d :     0.097149
      dxz     :     0.008531
      dyz     :     0.026586
      dx2y2   :     0.025082
      dxy     :     0.028395
 75 H s       :     0.644006  s :     0.644006
      pz      :     0.142666  p :     0.418116
      px      :     0.153867
      py      :     0.121582
      dz2     :     0.019684  d :     0.111750
      dxz     :     0.018249
      dyz     :     0.021061
      dx2y2   :     0.027724
      dxy     :     0.025031
 76 O s       :     3.212809  s :     3.212809
      pz      :     1.320047  p :     4.427409
      px      :     1.640464
      py      :     1.466898
      dz2     :     0.015629  d :     0.097906
      dxz     :     0.008706
      dyz     :     0.041364
      dx2y2   :     0.013953
      dxy     :     0.018253
      f0      :     0.001992  f :     0.022289
      f+1     :     0.000917
      f-1     :     0.008226
      f+2     :     0.003843
      f-2     :     0.003733
      f+3     :     0.002806
      f-3     :     0.000773
 77 H s       :     0.608996  s :     0.608996
      pz      :     0.115676  p :     0.339868
      px      :     0.097813
      py      :     0.126380
      dz2     :     0.022292  d :     0.088525
      dxz     :     0.019111
      dyz     :     0.026239
      dx2y2   :     0.010308
      dxy     :     0.010576
 78 H s       :     0.615938  s :     0.615938
      pz      :     0.113987  p :     0.386275
      px      :     0.129469
      py      :     0.142819
      dz2     :     0.024315  d :     0.103986
      dxz     :     0.018232
      dyz     :     0.024097
      dx2y2   :     0.019173
      dxy     :     0.018169
 79 O s       :     3.218432  s :     3.218432
      pz      :     1.315279  p :     4.449156
      px      :     1.511378
      py      :     1.622499
      dz2     :     0.032121  d :     0.111520
      dxz     :     0.032967
      dyz     :     0.010902
      dx2y2   :     0.032807
      dxy     :     0.002723
      f0      :     0.001666  f :     0.019271
      f+1     :     0.005827
      f-1     :     0.003286
      f+2     :     0.003115
      f-2     :     0.002335
      f+3     :     0.002148
      f-3     :     0.000895
 80 H s       :     0.603944  s :     0.603944
      pz      :     0.129325  p :     0.322006
      px      :     0.089461
      py      :     0.103219
      dz2     :     0.023844  d :     0.082884
      dxz     :     0.023748
      dyz     :     0.024023
      dx2y2   :     0.005903
      dxy     :     0.005367
 81 H s       :     0.609461  s :     0.609461
      pz      :     0.157339  p :     0.418541
      px      :     0.155151
      py      :     0.106052
      dz2     :     0.022905  d :     0.096949
      dxz     :     0.024924
      dyz     :     0.017431
      dx2y2   :     0.015664
      dxy     :     0.016025
 82 O s       :     3.186517  s :     3.186517
      pz      :     1.324468  p :     4.403944
      px      :     1.571691
      py      :     1.507785
      dz2     :     0.026260  d :     0.081012
      dxz     :     0.011728
      dyz     :     0.017527
      dx2y2   :     0.008330
      dxy     :     0.017168
      f0      :     0.006203  f :     0.020934
      f+1     :     0.004795
      f-1     :     0.001151
      f+2     :     0.001415
      f-2     :     0.003359
      f+3     :     0.002272
      f-3     :     0.001739
 83 H s       :     0.638935  s :     0.638935
      pz      :     0.096721  p :     0.406203
      px      :     0.155437
      py      :     0.154046
      dz2     :     0.017497  d :     0.109468
      dxz     :     0.014831
      dyz     :     0.016316
      dx2y2   :     0.035240
      dxy     :     0.025583
 84 H s       :     0.618267  s :     0.618267
      pz      :     0.152476  p :     0.359799
      px      :     0.112417
      py      :     0.094906
      dz2     :     0.030444  d :     0.096457
      dxz     :     0.031685
      dyz     :     0.029187
      dx2y2   :     0.002775
      dxy     :     0.002366
 85 O s       :     3.233387  s :     3.233387
      pz      :     1.534392  p :     4.516340
      px      :     1.573487
      py      :     1.408460
      dz2     :     0.016130  d :     0.073436
      dxz     :     0.003686
      dyz     :     0.020548
      dx2y2   :     0.005284
      dxy     :     0.027789
      f0      :     0.000547  f :     0.017405
      f+1     :     0.002161
      f-1     :     0.004962
      f+2     :     0.001606
      f-2     :     0.003057
      f+3     :     0.002159
      f-3     :     0.002913
 86 H s       :     0.617303  s :     0.617303
      pz      :     0.149579  p :     0.359201
      px      :     0.102680
      py      :     0.106942
      dz2     :     0.029075  d :     0.092847
      dxz     :     0.018010
      dyz     :     0.022231
      dx2y2   :     0.009895
      dxy     :     0.013636
 87 H s       :     0.605906  s :     0.605906
      pz      :     0.097052  p :     0.436141
      px      :     0.189487
      py      :     0.149603
      dz2     :     0.007967  d :     0.094159
      dxz     :     0.013615
      dyz     :     0.016484
      dx2y2   :     0.031781
      dxy     :     0.024313
 88 O s       :     3.203020  s :     3.203020
      pz      :     1.369676  p :     4.443068
      px      :     1.531105
      py      :     1.542287
      dz2     :     0.024132  d :     0.117061
      dxz     :     0.021993
      dyz     :     0.020426
      dx2y2   :     0.009764
      dxy     :     0.040746
      f0      :     0.003332  f :     0.019732
      f+1     :     0.005623
      f-1     :     0.000676
      f+2     :     0.001226
      f-2     :     0.004463
      f+3     :     0.001783
      f-3     :     0.002630
 89 H s       :     0.589817  s :     0.589817
      pz      :     0.100807  p :     0.467581
      px      :     0.170585
      py      :     0.196189
      dz2     :     0.018101  d :     0.096954
      dxz     :     0.016848
      dyz     :     0.014929
      dx2y2   :     0.024796
      dxy     :     0.022280
 90 H s       :     0.614227  s :     0.614227
      pz      :     0.143899  p :     0.348613
      px      :     0.111287
      py      :     0.093427
      dz2     :     0.028867  d :     0.091767
      dxz     :     0.027433
      dyz     :     0.023213
      dx2y2   :     0.005690
      dxy     :     0.006563
 91 O s       :     3.215642  s :     3.215642
      pz      :     1.670248  p :     4.473130
      px      :     1.341193
      py      :     1.461689
      dz2     :     0.016121  d :     0.089588
      dxz     :     0.004149
      dyz     :     0.007758
      dx2y2   :     0.041444
      dxy     :     0.020115
      f0      :     0.001400  f :     0.017646
      f+1     :     0.001646
      f-1     :     0.001215
      f+2     :     0.001662
      f-2     :     0.001563
      f+3     :     0.007349
      f-3     :     0.002812
 92 H s       :     0.612550  s :     0.612550
      pz      :     0.102590  p :     0.331399
      px      :     0.078297
      py      :     0.150513
      dz2     :     0.009984  d :     0.085866
      dxz     :     0.008384
      dyz     :     0.021538
      dx2y2   :     0.026250
      dxy     :     0.019709
 93 H s       :     0.623219  s :     0.623219
      pz      :     0.118824  p :     0.424706
      px      :     0.208187
      py      :     0.097695
      dz2     :     0.009416  d :     0.099687
      dxz     :     0.034779
      dyz     :     0.000882
      dx2y2   :     0.022965
      dxy     :     0.031645
 94 O s       :     3.243158  s :     3.243158
      pz      :     1.694914  p :     4.508029
      px      :     1.441073
      py      :     1.372042
      dz2     :     0.014070  d :     0.068199
      dxz     :     0.002961
      dyz     :     0.002050
      dx2y2   :     0.040342
      dxy     :     0.008775
      f0      :     0.001315  f :     0.018077
      f+1     :     0.001944
      f-1     :     0.001963
      f+2     :     0.000290
      f-2     :     0.000126
      f+3     :     0.005279
      f-3     :     0.007161
 95 H s       :     0.633751  s :     0.633751
      pz      :     0.115464  p :     0.373837
      px      :     0.173893
      py      :     0.084480
      dz2     :     0.008357  d :     0.096508
      dxz     :     0.031741
      dyz     :     0.002627
      dx2y2   :     0.029854
      dxy     :     0.023929
 96 H s       :     0.605714  s :     0.605714
      pz      :     0.108709  p :     0.410561
      px      :     0.087933
      py      :     0.213919
      dz2     :     0.007882  d :     0.091054
      dxz     :     0.000245
      dyz     :     0.032515
      dx2y2   :     0.022951
      dxy     :     0.027461
 97 O s       :     3.216943  s :     3.216943
      pz      :     1.540575  p :     4.497167
      px      :     1.387122
      py      :     1.569470
      dz2     :     0.022376  d :     0.085994
      dxz     :     0.023289
      dyz     :     0.001911
      dx2y2   :     0.012882
      dxy     :     0.025535
      f0      :     0.001128  f :     0.018043
      f+1     :     0.005630
      f-1     :     0.001921
      f+2     :     0.001356
      f-2     :     0.002755
      f+3     :     0.001552
      f-3     :     0.003701
 98 H s       :     0.628624  s :     0.628624
      pz      :     0.180685  p :     0.399568
      px      :     0.109127
      py      :     0.109756
      dz2     :     0.032099  d :     0.098627
      dxz     :     0.023155
      dyz     :     0.021331
      dx2y2   :     0.009322
      dxy     :     0.012720
 99 H s       :     0.568640  s :     0.568640
      pz      :     0.087958  p :     0.430158
      px      :     0.194053
      py      :     0.148148
      dz2     :     0.007762  d :     0.087777
      dxz     :     0.019307
      dyz     :     0.008775
      dx2y2   :     0.027315
      dxy     :     0.024618
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485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
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 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.3178     6.0000    -0.3178     3.8037     3.8037    -0.0000
  1 H      0.8448     1.0000     0.1552     0.9900     0.9900    -0.0000
  2 H      0.7910     1.0000     0.2090     0.9288     0.9288     0.0000
  3 C      5.9608     6.0000     0.0392     3.2567     3.2567     0.0000
  4 H      0.8981     1.0000     0.1019     1.0227     1.0227    -0.0000
  5 H      0.8201     1.0000     0.1799     0.9368     0.9368     0.0000
  6 C      6.3816     6.0000    -0.3816     3.2948     3.2948    -0.0000
  7 H      0.8670     1.0000     0.1330     1.0057     1.0057    -0.0000
  8 H      0.7725     1.0000     0.2275     0.8902     0.8902    -0.0000
  9 C      6.2856     6.0000    -0.2856     3.3614     3.3614     0.0000
 10 H      0.7618     1.0000     0.2382     0.9107     0.9107     0.0000
 11 H      0.8360     1.0000     0.1640     0.9877     0.9877     0.0000
 12 O      8.4339     8.0000    -0.4339     1.8070     1.8070     0.0000
 13 H      0.7912     1.0000     0.2088     0.9977     0.9977     0.0000
 14 O      8.5246     8.0000    -0.5246     1.8302     1.8302    -0.0000
 15 H      0.7351     1.0000     0.2649     0.9306     0.9306    -0.0000
 16 O      8.5696     8.0000    -0.5696     1.9266     1.9266    -0.0000
 17 H      0.7084     1.0000     0.2916     0.9380     0.9380    -0.0000
 18 H      0.7444     1.0000     0.2556     0.9711     0.9711    -0.0000
 19 O      8.5742     8.0000    -0.5742     2.1668     2.1668    -0.0000
 20 H      0.7338     1.0000     0.2662     0.9145     0.9145    -0.0000
 21 H      0.7182     1.0000     0.2818     0.9651     0.9651    -0.0000
 22 O      8.5815     8.0000    -0.5815     1.9288     1.9288    -0.0000
 23 H      0.8023     1.0000     0.1977     1.0081     1.0081     0.0000
 24 H      0.6719     1.0000     0.3281     0.9295     0.9295    -0.0000
 25 O      8.4737     8.0000    -0.4737     1.8956     1.8956     0.0000
 26 H      0.7376     1.0000     0.2624     0.9743     0.9743     0.0000
 27 H      0.8014     1.0000     0.1986     1.0379     1.0379    -0.0000
 28 O      8.5386     8.0000    -0.5386     1.8381     1.8381    -0.0000
 29 H      0.7968     1.0000     0.2032     1.0046     1.0046    -0.0000
 30 H      0.6747     1.0000     0.3253     0.9270     0.9270    -0.0000
 31 O      8.4449     8.0000    -0.4449     1.8605     1.8605    -0.0000
 32 H      0.7139     1.0000     0.2861     0.9755     0.9755    -0.0000
 33 H      0.8284     1.0000     0.1716     1.0119     1.0119    -0.0000
 34 O      8.5153     8.0000    -0.5153     1.9632     1.9632     0.0000
 35 H      0.6888     1.0000     0.3112     0.9357     0.9357     0.0000
 36 H      0.7291     1.0000     0.2709     0.9578     0.9578    -0.0000
 37 O      8.5841     8.0000    -0.5841     1.9440     1.9440     0.0000
 38 H      0.7249     1.0000     0.2751     0.9696     0.9696    -0.0000
 39 H      0.7329     1.0000     0.2671     0.9938     0.9938     0.0000
 40 O      8.3761     8.0000    -0.3761     1.9859     1.9859     0.0000
 41 H      0.8124     1.0000     0.1876     1.0135     1.0135     0.0000
 42 H      0.7853     1.0000     0.2147     0.9986     0.9986    -0.0000
 43 O      8.5780     8.0000    -0.5780     1.8897     1.8897    -0.0000
 44 H      0.7388     1.0000     0.2612     0.9687     0.9687    -0.0000
 45 H      0.7046     1.0000     0.2954     0.9371     0.9371    -0.0000
 46 O      8.5774     8.0000    -0.5774     1.9187     1.9187    -0.0000
 47 H      0.7019     1.0000     0.2981     0.9441     0.9441    -0.0000
 48 H      0.6904     1.0000     0.3096     0.9419     0.9419     0.0000
 49 O      8.6341     8.0000    -0.6341     1.7605     1.7605    -0.0000
 50 H      0.7283     1.0000     0.2717     0.9637     0.9637    -0.0000
 51 H      0.6821     1.0000     0.3179     0.9418     0.9418     0.0000
 52 O      8.5220     8.0000    -0.5220     2.0001     2.0001     0.0000
 53 H      0.7327     1.0000     0.2673     0.9602     0.9602     0.0000
 54 H      0.7204     1.0000     0.2796     0.9553     0.9553     0.0000
 55 O      8.5436     8.0000    -0.5436     1.8738     1.8738    -0.0000
 56 H      0.6968     1.0000     0.3032     0.9600     0.9600     0.0000
 57 H      0.7733     1.0000     0.2267     1.0288     1.0288    -0.0000
 58 O      8.4920     8.0000    -0.4920     1.9751     1.9751    -0.0000
 59 H      0.8237     1.0000     0.1763     1.0001     1.0001    -0.0000
 60 H      0.6428     1.0000     0.3572     0.8903     0.8903    -0.0000
 61 O      8.6541     8.0000    -0.6541     1.8968     1.8968    -0.0000
 62 H      0.6826     1.0000     0.3174     0.9628     0.9628    -0.0000
 63 H      0.6703     1.0000     0.3297     0.9074     0.9074     0.0000
 64 O      8.6190     8.0000    -0.6190     1.8123     1.8123    -0.0000
 65 H      0.7258     1.0000     0.2742     0.9538     0.9538    -0.0000
 66 H      0.6815     1.0000     0.3185     0.9325     0.9325    -0.0000
 67 O      8.5865     8.0000    -0.5865     1.8661     1.8661     0.0000
 68 H      0.7375     1.0000     0.2625     1.0008     1.0008     0.0000
 69 H      0.6729     1.0000     0.3271     0.9308     0.9308     0.0000
 70 O      8.5817     8.0000    -0.5817     1.9292     1.9292    -0.0000
 71 H      0.6632     1.0000     0.3368     0.9217     0.9217    -0.0000
 72 H      0.6871     1.0000     0.3129     0.9257     0.9257    -0.0000
 73 O      8.5457     8.0000    -0.5457     1.8926     1.8926    -0.0000
 74 H      0.7355     1.0000     0.2645     0.9776     0.9776    -0.0000
 75 H      0.7414     1.0000     0.2586     0.9759     0.9759     0.0000
 76 O      8.4742     8.0000    -0.4742     1.9436     1.9436    -0.0000
 77 H      0.7541     1.0000     0.2459     0.9697     0.9697     0.0000
 78 H      0.7398     1.0000     0.2602     0.9825     0.9825    -0.0000
 79 O      8.5470     8.0000    -0.5470     1.8239     1.8239    -0.0000
 80 H      0.6814     1.0000     0.3186     0.9234     0.9234     0.0000
 81 H      0.7424     1.0000     0.2576     0.9808     0.9808    -0.0000
 82 O      8.3922     8.0000    -0.3922     2.0000     2.0000     0.0000
 83 H      0.8181     1.0000     0.1819     1.0313     1.0313    -0.0000
 84 H      0.7712     1.0000     0.2288     0.9950     0.9950    -0.0000
 85 O      8.6458     8.0000    -0.6458     1.8300     1.8300     0.0000
 86 H      0.6794     1.0000     0.3206     0.9312     0.9312     0.0000
 87 H      0.6676     1.0000     0.3324     0.9102     0.9102     0.0000
 88 O      8.6190     8.0000    -0.6190     1.8250     1.8250    -0.0000
 89 H      0.6900     1.0000     0.3100     0.9499     0.9499    -0.0000
 90 H      0.6884     1.0000     0.3116     0.9320     0.9320    -0.0000
 91 O      8.5681     8.0000    -0.5681     1.8481     1.8481    -0.0000
 92 H      0.7087     1.0000     0.2913     0.9488     0.9488     0.0000
 93 H      0.7196     1.0000     0.2804     0.9557     0.9557    -0.0000
 94 O      8.5313     8.0000    -0.5313     1.8639     1.8639     0.0000
 95 H      0.7776     1.0000     0.2224     1.0023     1.0023    -0.0000
 96 H      0.7005     1.0000     0.2995     0.9376     0.9376     0.0000
 97 O      8.6290     8.0000    -0.6290     1.8506     1.8506     0.0000
 98 H      0.7515     1.0000     0.2485     1.0174     1.0174     0.0000
 99 H      0.6502     1.0000     0.3498     0.9185     0.9185    -0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     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
213 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
214 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
215 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
216 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
217 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
218 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
219 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
220 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
221 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
222 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
223 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
224 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
225 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
226 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
227 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
228 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
229 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
230 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
231 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
232 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
233 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
234 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
235 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
236 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
237 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
238 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
239 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
240 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0312 B(  0-C ,  2-H ) :   0.9545 B(  0-C ,  3-C ) :   0.7456 
B(  0-C , 14-O ) :   0.9119 B(  0-C , 22-O ) :   0.1152 B(  3-C ,  4-H ) :   1.0233 
B(  3-C ,  5-H ) :   1.0120 B(  3-C ,  6-C ) :   0.6530 B(  3-C , 14-O ) :  -0.1102 
B(  6-C ,  7-H ) :   1.0430 B(  6-C ,  8-H ) :   1.0055 B(  6-C ,  9-C ) :   0.4962 
B(  6-C , 11-H ) :  -0.1132 B(  6-C , 64-O ) :   0.1724 B(  6-C , 70-O ) :   0.1034 
B(  9-C , 10-H ) :   1.0100 B(  9-C , 11-H ) :   1.0885 B(  9-C , 12-O ) :   0.7821 
B( 12-O , 13-H ) :   0.9781 B( 14-O , 15-H ) :   0.9531 B( 16-O , 17-H ) :   0.8860 
B( 16-O , 18-H ) :   0.9415 B( 19-O , 20-H ) :   0.9642 B( 19-O , 21-H ) :   0.9287 
B( 22-O , 23-H ) :   0.9763 B( 22-O , 24-H ) :   0.8844 B( 25-O , 26-H ) :   0.9362 
B( 25-O , 27-H ) :   0.9495 B( 28-O , 29-H ) :   0.9523 B( 28-O , 30-H ) :   0.8267 
B( 31-O , 32-H ) :   0.8749 B( 31-O , 33-H ) :   0.9886 B( 34-O , 35-H ) :   0.9260 
B( 34-O , 36-H ) :   0.9501 B( 37-O , 38-H ) :   0.9773 B( 37-O , 39-H ) :   0.9026 
B( 40-O , 41-H ) :   0.9983 B( 40-O , 42-H ) :   0.9841 B( 43-O , 44-H ) :   0.9468 
B( 43-O , 45-H ) :   0.9030 B( 46-O , 47-H ) :   0.9392 B( 46-O , 48-H ) :   0.9313 
B( 49-O , 50-H ) :   0.9492 B( 49-O , 51-H ) :   0.8421 B( 52-O , 53-H ) :   0.9524 
B( 52-O , 54-H ) :   0.9642 B( 55-O , 56-H ) :   0.8670 B( 55-O , 57-H ) :   1.0119 
B( 58-O , 59-H ) :   0.9894 B( 58-O , 60-H ) :   0.8975 B( 61-O , 62-H ) :   0.9188 
B( 61-O , 63-H ) :   0.8573 B( 64-O , 65-H ) :   0.9120 B( 64-O , 66-H ) :   0.8649 
B( 67-O , 68-H ) :   0.9496 B( 67-O , 69-H ) :   0.8854 B( 70-O , 71-H ) :   0.9056 
B( 70-O , 72-H ) :   0.9139 B( 73-O , 74-H ) :   0.8976 B( 73-O , 75-H ) :   0.9664 
B( 76-O , 77-H ) :   0.9315 B( 76-O , 78-H ) :   0.9635 B( 79-O , 80-H ) :   0.9063 
B( 79-O , 81-H ) :   0.8939 B( 82-O , 83-H ) :   1.0134 B( 82-O , 84-H ) :   0.9776 
B( 85-O , 86-H ) :   0.9151 B( 85-O , 87-H ) :   0.8455 B( 88-O , 89-H ) :   0.8526 
B( 88-O , 90-H ) :   0.9253 B( 91-O , 92-H ) :   0.9274 B( 91-O , 93-H ) :   0.8915 
B( 94-O , 95-H ) :   0.9836 B( 94-O , 96-H ) :   0.8731 B( 97-O , 98-H ) :   0.9550 
B( 97-O , 99-H ) :   0.8286 

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

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

Total SCF time: 0 days 0 hours 10 min 42 sec 

Total time                  ....     642.619 sec
Sum of individual times     ....     626.040 sec  ( 97.4%)

Fock matrix formation       ....     564.140 sec  ( 87.8%)
  Split-RI-J                ....      43.817 sec  (  7.8% of F)
  Chain of spheres X        ....     480.742 sec  ( 85.2% of F)
  XC integration            ....      32.295 sec  (  5.7% of F)
    Basis function eval.    ....       5.998 sec  ( 18.6% of XC)
    Density eval.           ....      13.550 sec  ( 42.0% of XC)
    XC-Functional eval.     ....       0.273 sec  (  0.8% of XC)
    XC-Potential eval.      ....       8.661 sec  ( 26.8% of XC)
Diagonalization             ....       9.867 sec  (  1.5%)
Density matrix formation    ....       1.717 sec  (  0.3%)
Population analysis         ....       3.058 sec  (  0.5%)
Initial guess               ....       5.328 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.644 sec  (  1.7%)
SOSCF solution              ....      10.283 sec  (  1.6%)
Grid generation             ....      21.004 sec  (  3.3%)

Maximum memory used throughout the entire SCF-calculation: 1023.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2609.873642038955
-------------------------   --------------------



           ************************************************************
           *        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                  ...  598
Basis set dimensions             ... 2488
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 ( 25.0 sec)
RI-J gradient            (SHARK) ... done ( 10.2 sec)
COSX-gradient                    ... done (114.0 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1494 FIXED CARTESIAN COORDINATES
   1   C   :    0.003820185   -0.005008837   -0.018376465
   2   H   :   -0.004032718    0.011441961   -0.010176651
   3   H   :    0.013677274   -0.007878334   -0.014992027
   4   C   :   -0.016033268   -0.015113194   -0.001646056
   5   H   :    0.004593064   -0.005211656    0.027286663
   6   H   :   -0.010166212    0.005199347   -0.001024443
   7   C   :    0.015515440    0.023941172   -0.029378365
   8   H   :    0.012583231    0.001010225    0.002408606
   9   H   :   -0.002510994   -0.008938858    0.012755611
  10   C   :   -0.057058094   -0.060802236   -0.003288273
  11   H   :    0.017484547    0.045681122   -0.000529885
  12   H   :    0.005368301    0.020938654    0.000100904
  13   O   :    0.016051970    0.013960235    0.016687857
  14   H   :    0.007992252   -0.014725881    0.006252994
  15   O   :    0.003884611   -0.004209079    0.009321763
  16   H   :   -0.002080633    0.002192307   -0.001111217
  17   O   :    0.021432506   -0.002099089    0.011211533
  18   H   :   -0.006313752    0.005555002   -0.003225160
  19   H   :   -0.007446640   -0.007183614   -0.004653458
  20   O   :    0.015684464    0.028474535   -0.021390734
  21   H   :    0.010457883   -0.023477502    0.024055440
  22   H   :   -0.023592831   -0.003093412   -0.005763736
  23   O   :    0.017955524   -0.001707103   -0.001286098
  24   H   :   -0.007842084    0.011383675    0.005772620
  25   H   :   -0.019000794   -0.005980461   -0.005774871
  26   O   :    0.011560024   -0.013913209    0.017481209
  27   H   :    0.006548548    0.008477481   -0.003086575
  28   H   :   -0.009053054    0.005300385   -0.021579164
  29   O   :   -0.013930524   -0.002489558   -0.019955107
  30   H   :    0.014626491    0.005352715    0.016223182
  31   H   :   -0.000577270    0.001019857    0.014357433
  32   O   :    0.001672580    0.014471786   -0.006282985
  33   H   :   -0.008938324   -0.012134749    0.016520449
  34   H   :    0.006791208   -0.011597615    0.003857169
  35   O   :   -0.030311897    0.017677086    0.018915502
  36   H   :    0.002444712   -0.003851566   -0.004234464
  37   H   :    0.013053872   -0.010827277   -0.020223039
  38   O   :    0.008140114    0.018404882    0.017082997
  39   H   :   -0.036032086   -0.010706872   -0.013937268
  40   H   :    0.012173139    0.000625829   -0.000156631
  41   O   :   -0.030020906    0.014296572   -0.016312055
  42   H   :    0.030256992    0.025277008    0.009990933
  43   H   :    0.001046162   -0.040892536    0.007074207
  44   O   :    0.024056751   -0.012793121   -0.005723507
  45   H   :   -0.022593720   -0.000747679   -0.005114134
  46   H   :   -0.010658002    0.011488724    0.005337869
  47   O   :    0.023019152    0.019206938    0.010232724
  48   H   :   -0.014150018   -0.005750421    0.011956678
  49   H   :   -0.012094400   -0.011961061   -0.025760377
  50   O   :   -0.011062901    0.001410236    0.008061392
  51   H   :   -0.003136549   -0.004080694   -0.004967121
  52   H   :    0.010285057    0.002422527   -0.009017853
  53   O   :    0.018175858   -0.033542823    0.017303683
  54   H   :    0.008006443    0.008344211   -0.001114836
  55   H   :   -0.031745595    0.032780675   -0.018281576
  56   O   :   -0.051602730    0.017677469    0.041939915
  57   H   :   -0.013836306    0.015160083   -0.014684921
  58   H   :    0.058079731   -0.033530074   -0.042920864
  59   O   :   -0.010294996   -0.007359431   -0.014860074
  60   H   :    0.010189410    0.005011364    0.013767652
  61   H   :    0.014387105    0.011439980   -0.004417710
  62   O   :   -0.001265145    0.023837455   -0.012685488
  63   H   :   -0.011019768   -0.000987974   -0.002567004
  64   H   :    0.008255955   -0.014675079    0.002548288
  65   O   :    0.036652842   -0.035180008    0.015314476
  66   H   :   -0.007870413   -0.003300853    0.005365879
  67   H   :   -0.024012592    0.044068710   -0.010752891
  68   O   :   -0.019353892    0.014458167   -0.006455506
  69   H   :    0.014858051    0.000637518    0.006741163
  70   H   :    0.008296509   -0.022160425    0.011262476
  71   O   :    0.000038359    0.017310852    0.026735278
  72   H   :    0.012942368   -0.001780067   -0.017514242
  73   H   :    0.000971149    0.005287721   -0.010240177
  74   O   :   -0.037284775   -0.024506451   -0.017739982
  75   H   :   -0.002070451    0.005426063    0.007572775
  76   H   :    0.029018918    0.033575388    0.020178465
  77   O   :   -0.007101616   -0.029645612    0.040401229
  78   H   :    0.000993589    0.029398713   -0.016271312
  79   H   :    0.008448386   -0.005538323   -0.029564675
  80   O   :   -0.017858254    0.009572419   -0.041564352
  81   H   :    0.012029456   -0.011993175    0.032796561
  82   H   :    0.008369658   -0.000474651   -0.003883221
  83   O   :    0.013576026    0.013435221    0.025577552
  84   H   :   -0.016825144   -0.024169388   -0.023913464
  85   H   :    0.006645227    0.008567676   -0.004589653
  86   O   :    0.015519403   -0.006566308    0.013952796
  87   H   :   -0.005151238   -0.001248950   -0.021226889
  88   H   :   -0.005488004   -0.004968325   -0.002189179
  89   O   :    0.007439751   -0.005118541   -0.017473975
  90   H   :   -0.003611100   -0.004244984   -0.009368969
  91   H   :   -0.000752482    0.006914335    0.017372585
  92   O   :    0.019167567    0.028105211   -0.004867575
  93   H   :   -0.017124350   -0.030615405    0.010301975
  94   H   :   -0.003661921    0.001310517   -0.002288766
  95   O   :   -0.013908543    0.021059337    0.019220105
  96   H   :    0.011621235   -0.005780927   -0.001896238
  97   H   :    0.008728222   -0.013744326   -0.007311849
  98   O   :   -0.010998588    0.008778321   -0.003491386
  99   H   :   -0.001641348   -0.005122378    0.001596554
 100   H   :    0.015736784   -0.014280564    0.011590688
 101   Q   :    0.112993059    0.061446906   -0.244719429
 102   Q   :   -0.209594365    0.136210798    0.131132762
 103   Q   :    0.091150251   -0.198930571    0.109975006
 104   Q   :   -0.048659986    0.230038378   -0.066511679
 105   Q   :   -0.088630390   -0.242491621   -0.129424216
 106   Q   :    0.143549526    0.016688858    0.200929608
 107   Q   :   -0.071695915    0.094140900    0.196358721
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 387   Q   :   -0.202971337    0.081128232   -0.167628633
 388   Q   :    0.068533899   -0.164758284   -0.034755207
 389   Q   :   -0.028157223    0.158427754    0.202054886
 390   Q   :    0.181959952   -0.119851996   -0.070932045
 391   Q   :   -0.163221281   -0.043218172   -0.129948768
 392   Q   :   -0.053833864   -0.108539286   -0.253857462
 393   Q   :    0.173102138    0.228898336    0.050243075
 394   Q   :   -0.120874045   -0.113363394    0.212838677
 395   Q   :    0.092121690   -0.188874831   -0.134565646
 396   Q   :    0.046872142    0.113571768    0.206957889
 397   Q   :   -0.127496868    0.080120079   -0.081469145
 398   Q   :   -0.160521653    0.081706817    0.186580941
 399   Q   :   -0.016117947    0.047442741   -0.265604524
 400   Q   :    0.179012442   -0.133920526    0.080413314
 401   Q   :   -0.226339740    0.059214701   -0.124652054
 402   Q   :    0.236137416   -0.050088157   -0.143701674
 403   Q   :   -0.001349830   -0.022514531    0.260722976
 404   Q   :   -0.250092867    0.028990352   -0.121196866
 405   Q   :    0.173824152   -0.230260718   -0.042596646
 406   Q   :    0.076348188    0.200520981    0.166471582
 407   Q   :    0.095701385   -0.212611631   -0.156686926
 408   Q   :   -0.269897533    0.102417227   -0.005581768
 409   Q   :    0.182463986    0.112925438    0.154443555
 410   Q   :    0.014293302   -0.227366293   -0.186598885
 411   Q   :   -0.015159155    0.283847181   -0.058645633
 412   Q   :    0.010336570   -0.049628027    0.245606595
 413   Q   :    0.045960520    0.208410546   -0.138206389
 414   Q   :    0.085575457   -0.072074204    0.271938302
 415   Q   :   -0.135865299   -0.134494662   -0.125008951
 416   Q   :   -0.011633198   -0.311677644   -0.060266066
 417   Q   :   -0.064652664    0.218549540   -0.204935341
 418   Q   :    0.074113619    0.082689128    0.257542744
 419   Q   :    0.294814911   -0.056117768    0.008552702
 420   Q   :   -0.143267876    0.124709028    0.200092411
 421   Q   :   -0.131872283   -0.078685426   -0.204750843
 422   Q   :   -0.240223172   -0.023684595    0.154777211
 423   Q   :    0.061225641    0.245172783   -0.169101108
 424   Q   :    0.174897841   -0.216626251    0.014883142
 425   Q   :   -0.064403715    0.175118752    0.198636296
 426   Q   :    0.223644282   -0.037076915   -0.121174828
 427   Q   :   -0.165707412   -0.125123024   -0.075727935
 428   Q   :    0.096781286   -0.286956212    0.070016471
 429   Q   :   -0.235505047    0.114033746    0.094898872
 430   Q   :    0.138339761    0.169276099   -0.162062103
 431   Q   :    0.251899471   -0.035628128    0.191761481
 432   Q   :   -0.122077961   -0.218798697   -0.160657625
 433   Q   :   -0.128787156    0.262132503   -0.034053342
 434   Q   :   -0.108815377   -0.222200273   -0.084030689
 435   Q   :    0.243362461    0.140469720   -0.081923368
 436   Q   :   -0.134364594    0.083421165    0.172628768
 437   Q   :    0.232745984   -0.125646697   -0.101109941
 438   Q   :   -0.249968253    0.007005233   -0.133959303
 439   Q   :    0.014526445    0.111380355    0.241899365
 440   Q   :   -0.073305444    0.119961656   -0.195276925
 441   Q   :    0.043335377   -0.253050722    0.013703175
 442   Q   :    0.021267765    0.122758970    0.186598216
 443   Q   :   -0.043778874    0.197753440    0.233666794
 444   Q   :    0.191058162   -0.242098434    0.028092419
 445   Q   :   -0.141016411    0.049530617   -0.253054344
 446   Q   :   -0.109435223   -0.102514922    0.241610677
 447   Q   :    0.030039257    0.282103037   -0.054313762
 448   Q   :    0.075868498   -0.174572941   -0.182573656
 449   Q   :   -0.247693668   -0.132728717   -0.024584500
 450   Q   :    0.267142912   -0.108768633   -0.000207929
 451   Q   :   -0.013867111    0.229045475    0.022869400
 452   Q   :    0.128532693   -0.244508241   -0.129171103
 453   Q   :   -0.222288795    0.148858011   -0.111750554
 454   Q   :    0.095410500    0.095324112    0.234387526
 455   Q   :    0.082710349   -0.207007598    0.246406793
 456   Q   :    0.232790243    0.106246017   -0.175438526
 457   Q   :   -0.316007023    0.092423422   -0.064766610
 458   Q   :    0.200144775   -0.165351387   -0.034521848
 459   Q   :   -0.161679142   -0.018009526    0.183555574
 460   Q   :   -0.036918428    0.180962581   -0.141935602
 461   Q   :   -0.119400475    0.024797550   -0.225630659
 462   Q   :    0.166305732   -0.206084226    0.046117815
 463   Q   :   -0.042899741    0.168944727    0.180998194
 464   Q   :   -0.026169501   -0.046061473   -0.249510838
 465   Q   :   -0.177615850    0.130588416    0.169893586
 466   Q   :    0.201457689   -0.071717087    0.080299834
 467   Q   :   -0.013832447   -0.042067006    0.255043099
 468   Q   :    0.166476836    0.156224639   -0.159875497
 469   Q   :   -0.158286930   -0.123822726   -0.092095866
 470   Q   :   -0.073310139   -0.162986037   -0.220998517
 471   Q   :    0.110270443   -0.073186233    0.229663730
 472   Q   :   -0.033351929    0.236208927   -0.017625081
 473   Q   :    0.139075494    0.068839712   -0.207121181
 474   Q   :   -0.217408369   -0.156642689    0.022707316
 475   Q   :    0.081088082    0.090204181    0.190217567
 476   Q   :    0.036138381    0.256612458   -0.037652605
 477   Q   :   -0.283778825   -0.095534319    0.096989972
 478   Q   :    0.228720281   -0.168862215   -0.060126233
 479   Q   :   -0.015286450   -0.272629149   -0.016472855
 480   Q   :   -0.006276197    0.147967855    0.244829668
 481   Q   :    0.018795766    0.128162197   -0.229472520
 482   Q   :   -0.003714056   -0.191302912    0.233292877
 483   Q   :   -0.204079244    0.003836766   -0.207724983
 484   Q   :    0.213908591    0.178750409   -0.022099620
 485   Q   :    0.032423455    0.245799626   -0.112287669
 486   Q   :   -0.190516102   -0.125556727    0.120884678
 487   Q   :    0.159423773   -0.118790987   -0.007047952
 488   Q   :    0.057063092   -0.036202390   -0.255730411
 489   Q   :    0.143037104   -0.068866950    0.231322281
 490   Q   :   -0.192887404    0.100115819    0.020001089
 491   Q   :   -0.111819095    0.115112100    0.261223040
 492   Q   :   -0.164703364   -0.157201793   -0.228871743
 493   Q   :    0.280509382    0.035974351   -0.030532073
 494   Q   :    0.223915079   -0.066696948    0.063370622
 495   Q   :   -0.148612477    0.002081529   -0.219164510
 496   Q   :   -0.077685113    0.060404043    0.152922275
 497   Q   :   -0.090744831   -0.052144732   -0.281194349
 498   Q   :   -0.093691449    0.211615195    0.149993614
 499   Q   :    0.196434780   -0.161188344    0.127309143
 500   Q   :    0.298185678    0.001466456   -0.110401313
 501   Q   :   -0.104439538   -0.215069709    0.145433501
 502   Q   :   -0.188766036    0.213144416   -0.037237640
 503   Q   :    0.046248983    0.142002133   -0.214972273
 504   Q   :   -0.083686315   -0.308337606    0.002186261
 505   Q   :    0.034230564    0.163838186    0.220544587
 506   Q   :    0.270714885   -0.130946662   -0.012822890
 507   Q   :   -0.211346953   -0.135605147    0.081359459
 508   Q   :   -0.061785829    0.258105148   -0.065106356
 509   Q   :    0.078391330   -0.236214151    0.174953512
 510   Q   :   -0.225322703    0.188559044    0.055297735
 511   Q   :    0.149372155    0.044868514   -0.230687317
 512   Q   :   -0.001115230    0.307831146   -0.135607428
 513   Q   :   -0.238242602   -0.069637519    0.150601801
 514   Q   :    0.245276508   -0.225463874   -0.028590156
 515   Q   :   -0.036652477    0.259859539   -0.109786710
 516   Q   :    0.050695732   -0.048768526    0.276395200
 517   Q   :   -0.017904102   -0.209653668   -0.163052180
 518   Q   :    0.049202616   -0.210481737   -0.199651377
 519   Q   :    0.058676651    0.263547098    0.003236971
 520   Q   :   -0.096334084   -0.048191903    0.194500106
 521   Q   :   -0.252530586   -0.087476069   -0.085883328
 522   Q   :    0.057636010    0.292924016    0.050595573
 523   Q   :    0.208912948   -0.211708198    0.049471255
 524   Q   :   -0.051791243    0.163628579    0.195395130
 525   Q   :    0.064184705    0.072599269   -0.299482164
 526   Q   :   -0.007427030   -0.248706474    0.098807131
 527   Q   :   -0.254048574    0.073332269   -0.025303684
 528   Q   :    0.142316361   -0.210159855   -0.138169441
 529   Q   :    0.115827173    0.135493582    0.161153872
 530   Q   :   -0.189753974    0.000905773    0.150838769
 531   Q   :    0.023917005   -0.137700375   -0.219679729
 532   Q   :    0.164845869    0.140685199    0.066003747
 533   Q   :   -0.003957022    0.038594611    0.236997484
 534   Q   :   -0.196009400    0.094376333   -0.205305685
 535   Q   :    0.198351958   -0.119935056   -0.040761835
 536   Q   :    0.001324987   -0.274572366    0.025035151
 537   Q   :   -0.189371184    0.184020910    0.044228204
 538   Q   :    0.191999698    0.086797708   -0.064608413
 539   Q   :    0.270591301   -0.155141671    0.013975407
 540   Q   :   -0.220599180   -0.106371815    0.131666715
 541   Q   :   -0.050034977    0.262118668   -0.146437821
 542   Q   :    0.034734226   -0.252957946   -0.005715582
 543   Q   :   -0.234559045    0.135768749    0.068122557
 544   Q   :    0.188842420    0.121318808   -0.061867893
 545   Q   :   -0.228825150   -0.219846608   -0.097214206
 546   Q   :    0.289105065   -0.054154650   -0.121238839
 547   Q   :   -0.068026608    0.280843347    0.220852117
 548   Q   :    0.057437376    0.011734048   -0.276644365
 549   Q   :    0.192994253   -0.055574704    0.229282517
 550   Q   :   -0.252367882    0.039208552    0.051505767
 551   Q   :   -0.246932598   -0.038911663    0.155888303
 552   Q   :   -0.001457122    0.191367319   -0.225524080
 553   Q   :    0.255448071   -0.150931860    0.061347022
 554   Q   :    0.019894585    0.046378709    0.313651455
 555   Q   :   -0.035655262    0.244691009   -0.177951417
 556   Q   :    0.014558086   -0.289968194   -0.137726695
 557   Q   :   -0.168040075   -0.210010992   -0.093705386
 558   Q   :    0.279222389    0.022438781   -0.125568381
 559   Q   :   -0.114333692    0.190222062    0.222458943
 560   Q   :   -0.033303406   -0.025194067    0.281079080
 561   Q   :   -0.144987144    0.140083330   -0.163915398
 562   Q   :    0.175239965   -0.114533787   -0.111470078
 563   Q   :   -0.181159946   -0.130417411   -0.196753104
 564   Q   :    0.188354255   -0.152144663    0.184866518
 565   Q   :   -0.007992818    0.274110866    0.010963495
 566   Q   :    0.138128269    0.232040465    0.064513407
 567   Q   :   -0.287480781   -0.022942868    0.030937014
 568   Q   :    0.151743171   -0.214092242   -0.093070078
 569   Q   :    0.177177539   -0.154932567    0.012446437
 570   Q   :   -0.294095964   -0.082460747    0.005911769
 571   Q   :    0.108376593    0.253246784   -0.026859164
 572   Q   :   -0.296789188    0.005864621   -0.077274526
 573   Q   :    0.159480546    0.267139828   -0.028036375
 574   Q   :    0.136268936   -0.267062647    0.114249398
 575   Q   :   -0.283649113   -0.096626756   -0.016011838
 576   Q   :    0.186722909   -0.207936811    0.107672981
 577   Q   :    0.099621099    0.304445961   -0.096150275
 578   Q   :   -0.283401563   -0.094763804   -0.008232182
 579   Q   :    0.154303940    0.010989332    0.254695917
 580   Q   :    0.131663742    0.081607345   -0.254867410
 581   Q   :    0.053068209   -0.016583279    0.302218088
 582   Q   :    0.209748306   -0.012335146   -0.174904368
 583   Q   :   -0.253761470    0.031270158   -0.120866138
 584   Q   :    0.047524537   -0.026832276    0.242548383
 585   Q   :   -0.014019793   -0.244975032   -0.188129974
 586   Q   :   -0.043263175    0.271805412   -0.059183016
 587   Q   :    0.190312683   -0.187698844   -0.032102539
 588   Q   :    0.013183273    0.256434217   -0.015612055
 589   Q   :   -0.197408886   -0.067499637    0.034084904
 590   Q   :    0.207993790   -0.151132422   -0.152544783
 591   Q   :   -0.027873019    0.268669140   -0.048564152
 592   Q   :   -0.160214220   -0.120557053    0.198755505
 593   Q   :    0.055231766    0.311896621    0.014378231
 594   Q   :   -0.222955240   -0.061257136   -0.191755840
 595   Q   :    0.179915719   -0.249886009    0.181477167
 596   Q   :    0.054165681   -0.129217886    0.206043126
 597   Q   :    0.185326579    0.233863275   -0.134151611
 598   Q   :   -0.241892665   -0.100496814   -0.079834983

Difference to translation invariance:
           :   -0.0001568466    0.0000314790    0.0002516609

Difference to rotation invariance:
           :    0.0087110580   -0.0070166664    0.0042639724

Norm of the cartesian gradient     ...    6.1676783298
RMS gradient                       ...    0.1456164691
MAX gradient                       ...    0.3160070228

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

Total SCF gradient time            ...      185.978 sec

One electron gradient       ....      24.950 sec  ( 13.4%)
RI-J Coulomb gradient       ....      10.194 sec  (  5.5%)
COSX gradient               ....     113.987 sec  ( 61.3%)
XC gradient                 ....      16.071 sec  (  8.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 736.1 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                                         ... final023.orca.gbw
Electron density                                ... final023.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.950883, 22.487011 21.838304)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.48117      -0.12736      -0.98259
Nuclear contribution   :     -8.89320       7.54060      -7.08902
                        -----------------------------------------
Total Dipole Moment    :     -8.41202       7.41324      -8.07161
                        -----------------------------------------
Magnitude (a.u.)       :     13.81554
Magnitude (Debye)      :     35.11631



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002035     0.001826     0.001706 
Rotational constants in MHz :    61.017233    54.727766    51.158987 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -1.099421   -13.709877    -1.303723 
x,y,z [Debye]:    -2.794506   -34.847737    -3.313800 

 

Timings for individual modules:

Sum of individual times         ...      850.758 sec (=  14.179 min)
GTO integral calculation        ...       12.814 sec (=   0.214 min)   1.5 %
SCF iterations                  ...      647.336 sec (=  10.789 min)  76.1 %
SCF Gradient evaluation         ...      190.608 sec (=   3.177 min)  22.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 18 seconds 679 msec
