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

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



                  #######################################################
                  #                        -***-                        #
                  #          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 = final056.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  11.9  12.12  10.54  #1
| 28>   H  12  13.24  10.56  #2
| 29>   H  11.31  11.92  9.64  #3
| 30>   C  11.35  11.36  11.78  #4
| 31>   H  12.17  11.12  12.47  #5
| 32>   H  10.65  12.02  12.21  #6
| 33>   C  10.52  10.02  11.61  #7
| 34>   H  9.96  9.68  12.49  #8
| 35>   H  11.22  9.18  11.51  #9
| 36>   C  9.58  10.04  10.45  #10
| 37>   H  10.18  10.37  9.59  #11
| 38>   H  8.79  10.76  10.59  #12
| 39>   O  8.91  8.79  10.2  #13
| 40>   H  8.21  8.89  9.53  #14
| 41>   O  13.17  11.54  10.24  #15
| 42>   H  13.81  11.74  11.02  #16
| 43>   O  6.54  8.96  12.43  #17
| 44>   H  7.01  8.61  11.61  #18
| 45>   H  7.08  9.62  12.84  #19
| 46>   O  15.42  11.63  13.01  #20
| 47>   H  16.33  11.92  12.68  #21
| 48>   H  14.83  12.37  12.86  #22
| 49>   O  15.38  11.36  7.95  #23
| 50>   H  15.08  10.73  8.65  #24
| 51>   H  16.23  10.96  7.74  #25
| 52>   O  12.75  14.74  8.41  #26
| 53>   H  12.56  13.94  7.88  #27
| 54>   H  12.58  15.53  7.92  #28
| 55>   O  11.38  12.44  6.88  #29
| 56>   H  12.29  12.15  6.5  #30
| 57>   H  10.88  12.75  6.14  #31
| 58>   O  9.82  5.58  8.97  #32
| 59>   H  9.19  4.91  8.76  #33
| 60>   H  9.61  5.99  9.85  #34
| 61>   O  14.32  15.18  10.7  #35
| 62>   H  13.76  15.05  9.98  #36
| 63>   H  14.84  15.95  10.43  #37
| 64>   O  17.72  9.85  7.28  #38
| 65>   H  17.74  8.91  7.09  #39
| 66>   H  18.58  10.03  7.74  #40
| 67>   O  15.07  10.89  15.73  #41
| 68>   H  15.37  11.13  14.87  #42
| 69>   H  15.54  10.12  16.05  #43
| 70>   O  16.8  8.8  12.95  #44
| 71>   H  16.54  9.63  12.62  #45
| 72>   H  17.35  8.34  12.26  #46
| 73>   O  8.01  9.62  7.64  #47
| 74>   H  8.45  8.76  7.67  #48
| 75>   H  7.09  9.29  7.83  #49
| 76>   O  11.96  6.96  10.66  #50
| 77>   H  12.51  7.64  10.27  #51
| 78>   H  12.47  6.81  11.42  #52
| 79>   O  11.99  17.15  7.46  #53
| 80>   H  12.56  17.44  6.68  #54
| 81>   H  11.09  17.11  7.16  #55
| 82>   O  13.75  8.98  9.3  #56
| 83>   H  13.39  9.75  9.72  #57
| 84>   H  13.53  8.94  8.37  #58
| 85>   O  5.43  8.47  8.88  #59
| 86>   H  4.95  8.7  9.66  #60
| 87>   H  5.59  7.51  8.82  #61
| 88>   O  8.9  13.96  11.78  #62
| 89>   H  9.49  14.54  11.31  #63
| 90>   H  8.22  13.72  11.14  #64
| 91>   O  6.82  11.79  12.75  #65
| 92>   H  7.26  12.29  12.08  #66
| 93>   H  6.77  12.44  13.47  #67
| 94>   O  13.75  13.99  13.07  #68
| 95>   H  12.79  14.13  13.22  #69
| 96>   H  14.02  14.59  12.34  #70
| 97>   O  11.84  9.46  6.82  #71
| 98>   H  11.06  8.9  6.97  #72
| 99>   H  11.45  10.34  6.91  #73
|100>   O  16.25  13.53  9.82  #74
|101>   H  15.43  13.88  10.15  #75
|102>   H  16.04  12.67  9.34  #76
|103>   O  9.52  14.57  8.92  #77
|104>   H  9  14.09  8.26  #78
|105>   H  10.46  14.28  8.81  #79
|106>   O  8.69  6.28  11.54  #80
|107>   H  9.49  6.24  12.09  #81
|108>   H  8.84  7.14  11.11  #82
|109>   O  4.71  7.13  13.22  #83
|110>   H  5.5  7.63  13  #84
|111>   H  4.92  6.55  13.98  #85
|112>   O  18.38  11.45  12.57  #86
|113>   H  18.26  10.96  11.73  #87
|114>   H  18.65  12.32  12.25  #88
|115>   O  13.89  12.43  5.97  #89
|116>   H  13.91  13.35  5.68  #90
|117>   H  14.55  12.27  6.67  #91
|118>   O  4.81  10.75  10.58  #92
|119>   H  3.96  10.87  11.07  #93
|120>   H  5.33  10.46  11.31  #94
|121>   O  11.06  15.9  11.24  #95
|122>   H  11.68  15.55  10.58  #96
|123>   H  11.55  16.75  11.33  #97
|124>   Q  0.6645  18.88$  13.12$  15.7$
|125>   Q  0.6645  17.46$  13.61$  15.37$
|126>   Q  -1.3290  18.27$  13.73$  15.56$
|127>   Q  0.6645  7.13$  13.84$  15.11$
|128>   Q  0.6645  5.89$  12.93$  15.43$
|129>   Q  -1.3290  6.38$  13.45$  14.97$
|130>   Q  0.6645  15.99$  1.15$  11.34$
|131>   Q  0.6645  16.04$  1.94$  10.01$
|132>   Q  -1.3290  16.35$  1.65$  10.78$
|133>   Q  0.6645  18.71$  16.3$  18.18$
|134>   Q  0.6645  18.32$  15.54$  16.92$
|135>   Q  -1.3290  18.18$  15.96$  17.63$
|136>   Q  0.6645  6.13$  4.75$  2.1$
|137>   Q  0.6645  6.71$  6.05$  1.45$
|138>   Q  -1.3290  6.5$  5.23$  1.48$
|139>   Q  0.6645  4.75$  16.7$  15.37$
|140>   Q  0.6645  5.21$  15.3$  15.89$
|141>   Q  -1.3290  4.69$  15.86$  15.52$
|142>   Q  0.6645  9.71$  6.73$  7.73$
|143>   Q  0.6645  9.23$  7.14$  6.26$
|144>   Q  -1.3290  9.63$  7.27$  7.02$
|145>   Q  0.6645  3.68$  8.2$  18.62$
|146>   Q  0.6645  4.46$  8.65$  19.91$
|147>   Q  -1.3290  3.84$  8.68$  19.33$
|148>   Q  0.6645  18.02$  8.65$  15.97$
|149>   Q  0.6645  17.42$  9.55$  14.88$
|150>   Q  -1.3290  17.82$  9.37$  15.58$
|151>   Q  0.6645  11.45$  2.69$  8.47$
|152>   Q  0.6645  11.07$  2.82$  9.9$
|153>   Q  -1.3290  11.3$  2.39$  9.2$
|154>   Q  0.6645  10.91$  15.6$  4.53$
|155>   Q  0.6645  9.39$  15.68$  4.6$
|156>   Q  -1.3290  10.17$  15.51$  4.89$
|157>   Q  0.6645  9.2$  6.26$  20.59$
|158>   Q  0.6645  10.46$  5.79$  21.36$
|159>   Q  -1.3290  9.76$  6.26$  21.21$
|160>   Q  0.6645  9.6$  19.76$  4.87$
|161>   Q  0.6645  9.91$  20.26$  6.4$
|162>   Q  -1.3290  9.73$  20.34$  5.53$
|163>   Q  0.6645  18.36$  11.21$  5.46$
|164>   Q  0.6645  18.35$  12.61$  5.99$
|165>   Q  -1.3290  18.62$  12$  5.48$
|166>   Q  0.6645  15.45$  13.6$  16.95$
|167>   Q  0.6645  15.93$  14.23$  18.33$
|168>   Q  -1.3290  15.8$  13.63$  17.76$
|169>   Q  0.6645  18.67$  18.83$  12.05$
|170>   Q  0.6645  17.42$  19.65$  11.45$
|171>   Q  -1.3290  18.19$  19.23$  11.46$
|172>   Q  0.6645  18.35$  8.92$  3.77$
|173>   Q  0.6645  18.01$  10.28$  3.38$
|174>   Q  -1.3290  17.96$  9.64$  3.87$
|175>   Q  0.6645  17.66$  6.89$  5.76$
|176>   Q  0.6645  16.84$  6.89$  6.96$
|177>   Q  -1.3290  17.49$  7.11$  6.54$
|178>   Q  0.6645  5.42$  16.23$  9.18$
|179>   Q  0.6645  6.08$  15.11$  8.33$
|180>   Q  -1.3290  5.98$  15.63$  9$
|181>   Q  0.6645  1.53$  14.98$  11.42$
|182>   Q  0.6645  1.61$  14.99$  12.98$
|183>   Q  -1.3290  1.3$  15.17$  12.22$
|184>   Q  0.6645  9.67$  -0.73$  8.96$
|185>   Q  0.6645  9.72$  0.85$  9.07$
|186>   Q  -1.3290  9.36$  0.05$  9$
|187>   Q  0.6645  11.4$  3.35$  5.69$
|188>   Q  0.6645  11.61$  4.74$  6.21$
|189>   Q  -1.3290  11.36$  4.18$  5.65$
|190>   Q  0.6645  11.14$  0.11$  13.18$
|191>   Q  0.6645  11.23$  1.23$  14.12$
|192>   Q  -1.3290  11.54$  0.72$  13.57$
|193>   Q  0.6645  17.43$  12.51$  17.61$
|194>   Q  0.6645  17.81$  11.16$  16.93$
|195>   Q  -1.3290  17.84$  11.73$  17.52$
|196>   Q  0.6645  22.7$  5.51$  12.17$
|197>   Q  0.6645  21.34$  5.95$  12.6$
|198>   Q  -1.3290  21.94$  5.37$  12.47$
|199>   Q  0.6645  8$  3.23$  12.01$
|200>   Q  0.6645  7.6$  4.6$  11.5$
|201>   Q  -1.3290  7.54$  3.79$  11.58$
|202>   Q  0.6645  6.91$  16.43$  4.67$
|203>   Q  0.6645  7.8$  17.4$  3.98$
|204>   Q  -1.3290  7.4$  16.7$  4.05$
|205>   Q  0.6645  10.86$  6.55$  14.53$
|206>   Q  0.6645  9.52$  5.81$  14.27$
|207>   Q  -1.3290  10.34$  6.01$  14.15$
|208>   Q  0.6645  15.5$  6.3$  12.19$
|209>   Q  0.6645  16.53$  5.17$  12.07$
|210>   Q  -1.3290  16.16$  5.89$  11.86$
|211>   Q  0.6645  15.49$  11.99$  19.04$
|212>   Q  0.6645  16.16$  11.6$  20.46$
|213>   Q  -1.3290  15.52$  11.68$  19.87$
|214>   Q  0.6645  10.34$  12.48$  2.68$
|215>   Q  0.6645  9.08$  13.2$  3.06$
|216>   Q  -1.3290  9.68$  12.64$  3.16$
|217>   Q  0.6645  7.3$  5.42$  15.71$
|218>   Q  0.6645  7.74$  4.15$  14.98$
|219>   Q  -1.3290  7.83$  4.94$  15.25$
|220>   Q  0.6645  0.92$  10.61$  5.84$
|221>   Q  0.6645  1.13$  9.53$  4.71$
|222>   Q  -1.3290  1.32$  9.97$  5.42$
|223>   Q  0.6645  22.5$  13.39$  9.12$
|224>   Q  0.6645  21.29$  14.24$  8.93$
|225>   Q  -1.3290  21.73$  13.56$  8.84$
|226>   Q  0.6645  10.13$  3.41$  12.61$
|227>   Q  0.6645  9.86$  1.9$  12.44$
|228>   Q  -1.3290  9.7$  2.7$  12.7$
|229>   Q  0.6645  2.05$  8.03$  9.04$
|230>   Q  0.6645  2.46$  7.73$  10.48$
|231>   Q  -1.3290  2.34$  8.24$  9.81$
|232>   Q  0.6645  9.1$  1.82$  5.44$
|233>   Q  0.6645  9.02$  0.32$  5.7$
|234>   Q  -1.3290  8.94$  1.13$  5.91$
|235>   Q  0.6645  3.62$  10.74$  18.39$
|236>   Q  0.6645  4.55$  11.56$  17.65$
|237>   Q  -1.3290  3.8$  11.32$  17.85$
|238>   Q  0.6645  3.45$  5.24$  11.08$
|239>   Q  0.6645  4.59$  5.95$  11.77$
|240>   Q  -1.3290  4.22$  5.61$  11.11$
|241>   Q  0.6645  6.03$  7.9$  1.66$
|242>   Q  0.6645  7.51$  8.02$  1.57$
|243>   Q  -1.3290  6.72$  7.94$  1.25$
|244>   Q  0.6645  10.57$  19.94$  15.15$
|245>   Q  0.6645  11.47$  18.89$  15.49$
|246>   Q  -1.3290  11.12$  19.37$  14.95$
|247>   Q  0.6645  17.6$  16.73$  12.95$
|248>   Q  0.6645  17.73$  15.63$  11.9$
|249>   Q  -1.3290  17.42$  16.35$  12.24$
|250>   Q  0.6645  7.56$  16.51$  9.88$
|251>   Q  0.6645  9.08$  16.34$  10.1$
|252>   Q  -1.3290  8.34$  16.78$  10.04$
|253>   Q  0.6645  12.25$  8.92$  14.73$
|254>   Q  0.6645  13.68$  9.58$  14.6$
|255>   Q  -1.3290  13.07$  8.98$  14.51$
|256>   Q  0.6645  5.81$  16.22$  18.14$
|257>   Q  0.6645  6.03$  15.24$  19.04$
|258>   Q  -1.3290  5.6$  15.55$  18.52$
|259>   Q  0.6645  14.36$  12.82$  20.93$
|260>   Q  0.6645  12.96$  13.51$  20.53$
|261>   Q  -1.3290  13.79$  13.43$  20.88$
|262>   Q  0.6645  3.84$  6.24$  5.37$
|263>   Q  0.6645  4.79$  6.13$  6.59$
|264>   Q  -1.3290  4.58$  6.31$  5.79$
|265>   Q  0.6645  6.6$  11.32$  4.39$
|266>   Q  0.6645  5.06$  11.39$  4.05$
|267>   Q  -1.3290  5.89$  11.3$  3.9$
|268>   Q  0.6645  3.76$  8.74$  14.1$
|269>   Q  0.6645  3.43$  10.27$  14.36$
|270>   Q  -1.3290  3.37$  9.42$  14.46$
|271>   Q  0.6645  5.65$  4.98$  4.31$
|272>   Q  0.6645  5.26$  3.45$  4.28$
|273>   Q  -1.3290  5.76$  4.15$  4.14$
|274>   Q  0.6645  19.3$  10.47$  13.53$
|275>   Q  0.6645  19.48$  9.28$  14.4$
|276>   Q  -1.3290  19.76$  9.89$  13.92$
|277>   Q  0.6645  8.16$  1.9$  14.04$
|278>   Q  0.6645  6.7$  2.27$  13.94$
|279>   Q  -1.3290  7.36$  1.9$  14.3$
|280>   Q  0.6645  2.88$  7.03$  12.67$
|281>   Q  0.6645  1.57$  7.79$  12.77$
|282>   Q  -1.3290  2.1$  7.22$  12.43$
|283>   Q  0.6645  4.08$  12.17$  7.97$
|284>   Q  0.6645  4.01$  13.63$  7.24$
|285>   Q  -1.3290  4.23$  13.03$  7.88$
|286>   Q  0.6645  19.14$  6.87$  8.11$
|287>   Q  0.6645  20.07$  6.72$  9.38$
|288>   Q  -1.3290  19.76$  6.54$  8.61$
|289>   Q  0.6645  10.95$  13.59$  19.71$
|290>   Q  0.6645  11.83$  12.99$  18.61$
|291>   Q  -1.3290  11.65$  13.51$  19.24$
|292>   Q  0.6645  6.3$  4.97$  8.24$
|293>   Q  0.6645  5.24$  5.56$  9.33$
|294>   Q  -1.3290  5.62$  5.43$  8.53$
|295>   Q  0.6645  17.38$  17.84$  15.63$
|296>   Q  0.6645  16.32$  18.05$  14.63$
|297>   Q  -1.3290  16.97$  17.65$  14.95$
|298>   Q  0.6645  5.95$  13.42$  17.79$
|299>   Q  0.6645  7.05$  12.41$  17.6$
|300>   Q  -1.3290  6.26$  12.66$  17.59$
|301>   Q  0.6645  18.02$  6.51$  11.82$
|302>   Q  0.6645  19.17$  7.04$  12.72$
|303>   Q  -1.3290  18.76$  6.91$  11.99$
|304>   Q  0.6645  5.18$  8.14$  4.61$
|305>   Q  0.6645  5.74$  9.14$  3.51$
|306>   Q  -1.3290  5.55$  8.38$  3.87$
|307>   Q  0.6645  5.75$  3.95$  12.65$
|308>   Q  0.6645  4.85$  3.04$  13.55$
|309>   Q  -1.3290  5.47$  3.62$  13.39$
|310>   Q  0.6645  13.69$  4.54$  15.04$
|311>   Q  0.6645  12.5$  4.29$  14.23$
|312>   Q  -1.3290  13.33$  4.39$  14.32$
|313>   Q  0.6645  10.72$  15.19$  14.88$
|314>   Q  0.6645  11$  15.54$  13.33$
|315>   Q  -1.3290  11.16$  15.23$  14.14$
|316>   Q  0.6645  11.4$  2.75$  19.28$
|317>   Q  0.6645  12.29$  3.8$  18.78$
|318>   Q  -1.3290  11.55$  3.5$  18.99$
|319>   Q  0.6645  10.32$  8.19$  1.98$
|320>   Q  0.6645  9.56$  7.39$  0.93$
|321>   Q  -1.3290  9.71$  7.69$  1.73$
|322>   Q  0.6645  10.3$  19.2$  2.92$
|323>   Q  0.6645  10.5$  17.86$  3.43$
|324>   Q  -1.3290  10.04$  18.56$  3.37$
|325>   Q  0.6645  7.59$  18.29$  6.71$
|326>   Q  0.6645  6.4$  18.68$  7.66$
|327>   Q  -1.3290  6.79$  18.49$  6.92$
|328>   Q  0.6645  10.95$  19.1$  7.85$
|329>   Q  0.6645  11.63$  20.47$  7.88$
|330>   Q  -1.3290  10.98$  19.92$  7.92$
|331>   Q  0.6645  4.38$  19.92$  12.1$
|332>   Q  0.6645  4.42$  18.4$  11.9$
|333>   Q  -1.3290  4.8$  19.18$  12$
|334>   Q  0.6645  4.64$  15.36$  5.97$
|335>   Q  0.6645  3.28$  15.11$  5.05$
|336>   Q  -1.3290  3.88$  14.98$  5.69$
|337>   Q  0.6645  3.47$  8.28$  16.38$
|338>   Q  0.6645  2.36$  7.35$  17.16$
|339>   Q  -1.3290  3.19$  7.63$  16.89$
|340>   Q  0.6645  8.47$  13.33$  18.67$
|341>   Q  0.6645  8.75$  11.91$  18.89$
|342>   Q  -1.3290  8.73$  12.58$  18.42$
|343>   Q  0.6645  20.96$  11.21$  6.84$
|344>   Q  0.6645  21.83$  12.45$  6.96$
|345>   Q  -1.3290  21.53$  11.75$  6.55$
|346>   Q  0.6645  11.13$  7.34$  20.23$
|347>   Q  0.6645  11.47$  8.74$  20.55$
|348>   Q  -1.3290  11.57$  8.03$  20.15$
|349>   Q  0.6645  4.68$  3.8$  8.21$
|350>   Q  0.6645  3.64$  3.2$  7.28$
|351>   Q  -1.3290  4.07$  3.26$  7.97$
|352>   Q  0.6645  6.84$  13.24$  8.17$
|353>   Q  0.6645  7.35$  12.82$  6.74$
|354>   Q  -1.3290  7.23$  13.36$  7.42$
|355>   Q  0.6645  13.76$  22.24$  8.38$
|356>   Q  0.6645  13.56$  21.71$  7.07$
|357>   Q  -1.3290  13.32$  21.8$  7.84$
|358>   Q  0.6645  8.72$  20.96$  12.66$
|359>   Q  0.6645  9.33$  21.52$  11.32$
|360>   Q  -1.3290  9.22$  21.5$  12.16$
|361>   Q  0.6645  7.25$  17.34$  14.52$
|362>   Q  0.6645  7.19$  18.85$  14.46$
|363>   Q  -1.3290  6.99$  18.07$  14.78$
|364>   Q  0.6645  12.55$  8.56$  5.41$
|365>   Q  0.6645  13.69$  9.03$  4.55$
|366>   Q  -1.3290  13.11$  8.48$  4.82$
|367>   Q  0.6645  6.37$  16.66$  6.81$
|368>   Q  0.6645  6.92$  15.21$  6.34$
|369>   Q  -1.3290  6.39$  15.9$  6.35$
|370>   Q  0.6645  11.72$  8.04$  16.48$
|371>   Q  0.6645  10.49$  7.35$  16.69$
|372>   Q  -1.3290  10.95$  7.84$  16.25$
|373>   Q  0.6645  8.83$  8$  3.82$
|374>   Q  0.6645  7.37$  7.9$  4.2$
|375>   Q  -1.3290  8.17$  7.83$  4.33$
|376>   Q  0.6645  9.31$  16.47$  6.57$
|377>   Q  0.6645  8.83$  16.98$  8$
|378>   Q  -1.3290  9.05$  17.05$  7.17$
|379>   Q  0.6645  15.39$  14.89$  4.41$
|380>   Q  0.6645  15.98$  14.7$  5.91$
|381>   Q  -1.3290  15.43$  14.96$  5.28$
|382>   Q  0.6645  7.74$  9.88$  20.47$
|383>   Q  0.6645  7.27$  11.29$  20.89$
|384>   Q  -1.3290  7.78$  10.72$  20.55$
|385>   Q  0.6645  14.12$  3.55$  10.68$
|386>   Q  0.6645  14.72$  4.98$  10.27$
|387>   Q  -1.3290  14.27$  4.27$  10.18$
|388>   Q  0.6645  7.34$  18.57$  9.9$
|389>   Q  0.6645  5.86$  18.74$  10.33$
|390>   Q  -1.3290  6.52$  18.81$  9.81$
|391>   Q  0.6645  11.49$  5.12$  3.76$
|392>   Q  0.6645  10.72$  6.14$  2.76$
|393>   Q  -1.3290  11.17$  5.44$  2.99$
|394>   Q  0.6645  5.68$  0.94$  6.33$
|395>   Q  0.6645  7.09$  1.49$  5.93$
|396>   Q  -1.3290  6.28$  1.22$  5.81$
|397>   Q  0.6645  20.57$  15.9$  6.72$
|398>   Q  0.6645  19.31$  16.32$  5.99$
|399>   Q  -1.3290  19.82$  15.78$  6.37$
|400>   Q  0.6645  2.92$  3.28$  9.47$
|401>   Q  0.6645  1.56$  3.16$  10.15$
|402>   Q  -1.3290  2.4$  3.27$  10.12$
|403>   Q  0.6645  14.85$  11.52$  2.97$
|404>   Q  0.6645  13.74$  12.16$  2.08$
|405>   Q  -1.3290  14.46$  12.13$  2.51$
|406>   Q  0.6645  8.01$  10.65$  5.96$
|407>   Q  0.6645  8.81$  11.47$  4.85$
|408>   Q  -1.3290  8.2$  11.32$  5.41$
|409>   Q  0.6645  8.12$  15.57$  2.39$
|410>   Q  0.6645  9.09$  15.72$  1.26$
|411>   Q  -1.3290  8.7$  15.26$  1.84$
|412>   Q  0.6645  8.51$  15.69$  16.11$
|413>   Q  0.6645  8.69$  15.43$  14.58$
|414>   Q  -1.3290  8.72$  15.23$  15.4$
|415>   Q  0.6645  5.64$  11.32$  2.03$
|416>   Q  0.6645  4.76$  12.31$  1.34$
|417>   Q  -1.3290  5.35$  11.71$  1.38$
|418>   Q  0.6645  11.89$  10.73$  1.96$
|419>   Q  0.6645  12.25$  11.23$  0.65$
|420>   Q  -1.3290  11.92$  11.32$  1.43$
|421>   Q  0.6645  13.38$  7.44$  20.34$
|422>   Q  0.6645  14.56$  7.24$  21.36$
|423>   Q  -1.3290  14.15$  7.18$  20.59$
|424>   Q  0.6645  15.52$  8.13$  19.8$
|425>   Q  0.6645  15.97$  9.61$  19.76$
|426>   Q  -1.3290  16.06$  8.81$  19.66$
|427>   Q  0.6645  3.62$  18.05$  8.66$
|428>   Q  0.6645  3.37$  17.19$  10$
|429>   Q  -1.3290  3.69$  17.36$  9.23$
|430>   Q  0.6645  18.16$  18.33$  9.59$
|431>   Q  0.6645  17.89$  18.09$  8.05$
|432>   Q  -1.3290  18.23$  17.92$  8.84$
|433>   Q  0.6645  12.34$  8.49$  2.91$
|434>   Q  0.6645  12.87$  8.92$  1.5$
|435>   Q  -1.3290  12.27$  8.84$  2.13$
|436>   Q  0.6645  8.03$  16.83$  12.38$
|437>   Q  0.6645  7.44$  15.53$  12.85$
|438>   Q  -1.3290  7.88$  16.23$  12.94$
|439>   Q  0.6645  17.24$  9.56$  9.87$
|440>   Q  0.6645  18.37$  10.7$  9.71$
|441>   Q  -1.3290  17.67$  10.31$  10.04$
|442>   Q  0.6645  5.08$  14.5$  13.48$
|443>   Q  0.6645  5.27$  14.12$  11.98$
|444>   Q  -1.3290  5.07$  14.62$  12.64$
|445>   Q  0.6645  11.77$  18.66$  12.88$
|446>   Q  0.6645  12.53$  18.77$  11.56$
|447>   Q  -1.3290  12.21$  18.4$  12.24$
|448>   Q  0.6645  14.97$  14.65$  14.59$
|449>   Q  0.6645  16$  15.48$  15.5$
|450>   Q  -1.3290  15.54$  14.78$  15.24$
|451>   Q  0.6645  3.85$  16.24$  12.12$
|452>   Q  0.6645  2.73$  17.19$  12.6$
|453>   Q  -1.3290  3.36$  16.92$  12.09$
|454>   Q  0.6645  5.02$  4.82$  15.02$
|455>   Q  0.6645  4.49$  5.85$  16.09$
|456>   Q  -1.3290  5.08$  5.42$  15.63$
|457>   Q  0.6645  14.32$  3.14$  12.79$
|458>   Q  0.6645  13.53$  1.88$  12.4$
|459>   Q  -1.3290  14.11$  2.49$  12.29$
|460>   Q  0.6645  5.24$  1.03$  10.86$
|461>   Q  0.6645  4.13$  2.04$  10.76$
|462>   Q  -1.3290  4.49$  1.32$  11$
|463>   Q  0.6645  19.38$  14.06$  10.57$
|464>   Q  0.6645  17.96$  13.75$  10.75$
|465>   Q  -1.3290  18.74$  13.88$  11.01$
|466>   Q  0.6645  3.87$  13.24$  4.88$
|467>   Q  0.6645  3.82$  11.89$  5.64$
|468>   Q  -1.3290  3.72$  12.41$  4.98$
|469>   Q  0.6645  14.73$  8.21$  16.96$
|470>   Q  0.6645  16.08$  8.2$  17.79$
|471>   Q  -1.3290  15.51$  7.98$  17.18$
|472>   Q  0.6645  13.5$  17.7$  15.43$
|473>   Q  0.6645  12.48$  16.51$  15.26$
|474>   Q  -1.3290  13.01$  17.03$  15.69$
|475>   Q  0.6645  6.4$  20.83$  9.56$
|476>   Q  0.6645  7.21$  22.12$  9.37$
|477>   Q  -1.3290  6.53$  21.66$  9.62$
|478>   Q  0.6645  20.95$  16.28$  10.05$
|479>   Q  0.6645  19.58$  16.37$  9.24$
|480>   Q  -1.3290  20.3$  15.98$  9.56$
|481>   Q  0.6645  21.35$  15.14$  13.21$
|482>   Q  0.6645  20.03$  14.65$  13.64$
|483>   Q  -1.3290  20.64$  15.23$  13.65$
|484>   Q  0.6645  6.47$  3.16$  18.31$
|485>   Q  0.6645  5.71$  4.13$  17.43$
|486>   Q  -1.3290  6.16$  3.91$  18.09$
|487>   Q  0.6645  20.01$  11.5$  16.8$
|488>   Q  0.6645  20.45$  10.9$  15.49$
|489>   Q  -1.3290  20.3$  11.54$  16.03$
|490>   Q  0.6645  0.2$  7.09$  7.62$
|491>   Q  0.6645  1.07$  8.11$  6.74$
|492>   Q  -1.3290  0.86$  7.62$  7.44$
|493>   Q  0.6645  12.2$  3.75$  11.45$
|494>   Q  0.6645  11.57$  5.07$  10.96$
|495>   Q  -1.3290  11.57$  4.3$  11.33$
|496>   Q  0.6645  14.27$  19.62$  14.71$
|497>   Q  0.6645  13.83$  18.63$  13.65$
|498>   Q  -1.3290  14.33$  18.91$  14.23$
|499>   Q  0.6645  6.72$  8.15$  21.27$
|500>   Q  0.6645  7.19$  7.37$  20.01$
|501>   Q  -1.3290  6.81$  8$  20.44$
|502>   Q  0.6645  1.89$  11.7$  4.21$
|503>   Q  0.6645  0.73$  12.61$  4.3$
|504>   Q  -1.3290  1.22$  12.07$  3.9$
|505>   Q  0.6645  12.14$  16.35$  2.38$
|506>   Q  0.6645  12.53$  17.7$  3.06$
|507>   Q  -1.3290  12.07$  16.99$  2.95$
|508>   Q  0.6645  12.12$  1.24$  7.17$
|509>   Q  0.6645  10.78$  1.42$  6.37$
|510>   Q  -1.3290  11.61$  1.55$  6.52$
|511>   Q  0.6645  1.61$  14.01$  15.23$
|512>   Q  0.6645  2.78$  15.04$  15.28$
|513>   Q  -1.3290  2.05$  14.72$  14.97$
|514>   Q  0.6645  1.88$  10.39$  10.52$
|515>   Q  0.6645  1.78$  10.94$  11.88$
|516>   Q  -1.3290  1.92$  10.98$  11.07$
|517>   Q  0.6645  14.53$  10.9$  5.19$
|518>   Q  0.6645  15.91$  10.28$  4.68$
|519>   Q  -1.3290  15.1$  10.4$  4.66$
|520>   Q  0.6645  9.68$  16.76$  17.94$
|521>   Q  0.6645  8.67$  17.64$  17.86$
|522>   Q  -1.3290  8.9$  16.9$  17.84$
|523>   Q  0.6645  15.69$  18.39$  6.74$
|524>   Q  0.6645  16.96$  18.8$  6$
|525>   Q  -1.3290  16.42$  18.79$  6.66$
|526>   Q  0.6645  13.8$  7.49$  13.19$
|527>   Q  0.6645  13.79$  6.09$  13.42$
|528>   Q  -1.3290  13.93$  6.74$  12.96$
|529>   Q  0.6645  2.26$  12.87$  10.29$
|530>   Q  0.6645  3.07$  13.83$  9.41$
|531>   Q  -1.3290  2.47$  13.61$  9.98$
|532>   Q  0.6645  16.27$  17.28$  10.99$
|533>   Q  0.6645  16.26$  17.73$  9.54$
|534>   Q  -1.3290  15.9$  17.52$  10.25$
|535>   Q  0.6645  11.59$  11.81$  16.61$
|536>   Q  0.6645  13.06$  11.47$  16.54$
|537>   Q  -1.3290  12.37$  11.74$  16.91$
|538>   Q  0.6645  10.35$  4.57$  17.52$
|539>   Q  0.6645  9.72$  5.21$  16.23$
|540>   Q  -1.3290  10.21$  5.15$  16.94$
|541>   Q  0.6645  12.58$  8.53$  18.5$
|542>   Q  0.6645  12.46$  9.81$  17.65$
|543>   Q  -1.3290  12.75$  9.06$  17.84$
|544>   Q  0.6645  6.49$  19.94$  12.82$
|545>   Q  0.6645  6.82$  21.04$  13.97$
|546>   Q  -1.3290  6.92$  20.3$  13.47$
|547>   Q  0.6645  13.92$  5.37$  6.65$
|548>   Q  0.6645  14.69$  5.31$  5.17$
|549>   Q  -1.3290  14.39$  5.03$  5.97$
|550>   Q  0.6645  11.53$  1.96$  16.25$
|551>   Q  0.6645  10.31$  2.95$  16.06$
|552>   Q  -1.3290  10.8$  2.27$  15.91$
|553>   Q  0.6645  7.87$  14.28$  20.64$
|554>   Q  0.6645  8.08$  15.64$  19.9$
|555>   Q  -1.3290  7.94$  14.8$  19.97$
|556>   Q  0.6645  3.88$  10.01$  8.04$
|557>   Q  0.6645  3.22$  10.28$  6.68$
|558>   Q  -1.3290  3.79$  10.39$  7.28$
|559>   Q  0.6645  7.79$  2.96$  8.26$
|560>   Q  0.6645  7.33$  3.75$  9.45$
|561>   Q  -1.3290  7.54$  3.66$  8.65$
|562>   Q  0.6645  8.55$  6.07$  18.3$
|563>   Q  0.6645  7.44$  5.25$  19.02$
|564>   Q  -1.3290  8.04$  5.85$  18.94$
|565>   Q  0.6645  14.13$  18.21$  4.87$
|566>   Q  0.6645  14.59$  16.79$  5.48$
|567>   Q  -1.3290  14.29$  17.61$  5.47$
|568>   Q  0.6645  10.23$  12.84$  15.41$
|569>   Q  0.6645  9.63$  12.18$  16.54$
|570>   Q  -1.3290  10.07$  12.19$  15.86$
|571>   Q  0.6645  5.96$  12.4$  10.16$
|572>   Q  0.6645  6.01$  13.98$  9.9$
|573>   Q  -1.3290  6.3$  13.2$  10.21$
|574>   Q  0.6645  1.02$  9.89$  13.95$
|575>   Q  0.6645  -0.12$  9.8$  13.17$
|576>   Q  -1.3290  0.55$  9.49$  13.44$
|577>   Q  0.6645  20.42$  17.02$  13.23$
|578>   Q  0.6645  21.06$  17.98$  12.14$
|579>   Q  -1.3290  20.5$  17.76$  12.78$
|580>   Q  0.6645  20.85$  6.47$  14.47$
|581>   Q  0.6645  20.98$  7.91$  14.02$
|582>   Q  -1.3290  20.58$  7.17$  14.08$
|583>   Q  0.6645  15.86$  4.56$  16.54$
|584>   Q  0.6645  14.73$  4.58$  17.43$
|585>   Q  -1.3290  15.1$  4.34$  16.75$
|586>   Q  0.6645  11.7$  5.77$  8.6$
|587>   Q  0.6645  13.01$  5.11$  9.01$
|588>   Q  -1.3290  12.43$  5.37$  8.44$
|589>   Q  0.6645  14.46$  18.97$  10.26$
|590>   Q  0.6645  13.53$  20.12$  9.78$
|591>   Q  -1.3290  13.9$  19.58$  10.32$
|592>   Q  0.6645  16.79$  2.87$  12.32$
|593>   Q  0.6645  18.14$  3.47$  12.78$
|594>   Q  -1.3290  17.31$  3.45$  12.74$
|595>   Q  0.6645  16.66$  6.92$  10.07$
|596>   Q  0.6645  15.61$  7.95$  9.54$
|597>   Q  -1.3290  16.39$  7.58$  9.6$
|598>   Q  0.6645  20.41$  9.76$  9.17$
|599>   Q  0.6645  20.77$  11.21$  8.78$
|600>   Q  -1.3290  20.26$  10.54$  8.87$
|601>   Q  0.6645  17.58$  5.29$  15.17$
|602>   Q  0.6645  18.63$  4.18$  15.62$
|603>   Q  -1.3290  18.04$  4.78$  15.74$
|604>   Q  0.6645  21.96$  7.86$  10.59$
|605>   Q  0.6645  20.41$  8.08$  10.94$
|606>   Q  -1.3290  21.1$  8.08$  10.45$
|607>   Q  0.6645  15.18$  14.1$  2.43$
|608>   Q  0.6645  14.57$  15.36$  1.96$
|609>   Q  -1.3290  15.17$  14.92$  2.35$
|610>   Q  0.6645  11.92$  10.93$  20.76$
|611>   Q  0.6645  13.35$  10.61$  20.72$
|612>   Q  -1.3290  12.58$  10.56$  21.03$
|613>   Q  0.6645  14.94$  2.24$  7.34$
|614>   Q  0.6645  14.47$  2.9$  8.62$
|615>   Q  -1.3290  14.77$  2.26$  8.15$
|616>   Q  0.6645  12.09$  16.88$  17.43$
|617>   Q  0.6645  12.1$  15.72$  18.38$
|618>   Q  -1.3290  11.82$  16.43$  18.11$
|619>   Q  0.6645  1.98$  6.4$  4.04$
|620>   Q  0.6645  1.69$  5.15$  4.8$
|621>   Q  -1.3290  2.21$  5.73$  4.5$
|622>   Q  0.6645  16.06$  6.9$  15.49$
|623>   Q  0.6645  16.27$  7.05$  13.94$
|624>   Q  -1.3290  16.31$  6.69$  14.7$
|625>   Q  0.6645  3.6$  12.95$  13.37$
|626>   Q  0.6645  4.8$  12.02$  13.4$
|627>   Q  -1.3290  3.98$  12.22$  13.48$
|628>   Q  0.6645  16.69$  21.03$  12.94$
|629>   Q  0.6645  15.34$  20.43$  12.48$
|630>   Q  -1.3290  16.06$  20.89$  12.42$
|631>   Q  0.6645  7.87$  3.42$  4.19$
|632>   Q  0.6645  9.2$  3.84$  3.78$
|633>   Q  -1.3290  8.66$  3.27$  3.94$
|634>   Q  0.6645  17.86$  14.8$  6.92$
|635>   Q  0.6645  16.81$  14.02$  7.88$
|636>   Q  -1.3290  17.27$  14.22$  7.14$
|637>   Q  0.6645  14.59$  16.9$  17.49$
|638>   Q  0.6645  16.18$  16.45$  17.68$
|639>   Q  -1.3290  15.37$  16.69$  17.9$
|640> *
|641> 
|642>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.900000   12.120000   10.540000
  H     12.000000   13.240000   10.560000
  H     11.310000   11.920000    9.640000
  C     11.350000   11.360000   11.780000
  H     12.170000   11.120000   12.470000
  H     10.650000   12.020000   12.210000
  C     10.520000   10.020000   11.610000
  H      9.960000    9.680000   12.490000
  H     11.220000    9.180000   11.510000
  C      9.580000   10.040000   10.450000
  H     10.180000   10.370000    9.590000
  H      8.790000   10.760000   10.590000
  O      8.910000    8.790000   10.200000
  H      8.210000    8.890000    9.530000
  O     13.170000   11.540000   10.240000
  H     13.810000   11.740000   11.020000
  O      6.540000    8.960000   12.430000
  H      7.010000    8.610000   11.610000
  H      7.080000    9.620000   12.840000
  O     15.420000   11.630000   13.010000
  H     16.330000   11.920000   12.680000
  H     14.830000   12.370000   12.860000
  O     15.380000   11.360000    7.950000
  H     15.080000   10.730000    8.650000
  H     16.230000   10.960000    7.740000
  O     12.750000   14.740000    8.410000
  H     12.560000   13.940000    7.880000
  H     12.580000   15.530000    7.920000
  O     11.380000   12.440000    6.880000
  H     12.290000   12.150000    6.500000
  H     10.880000   12.750000    6.140000
  O      9.820000    5.580000    8.970000
  H      9.190000    4.910000    8.760000
  H      9.610000    5.990000    9.850000
  O     14.320000   15.180000   10.700000
  H     13.760000   15.050000    9.980000
  H     14.840000   15.950000   10.430000
  O     17.720000    9.850000    7.280000
  H     17.740000    8.910000    7.090000
  H     18.580000   10.030000    7.740000
  O     15.070000   10.890000   15.730000
  H     15.370000   11.130000   14.870000
  H     15.540000   10.120000   16.050000
  O     16.800000    8.800000   12.950000
  H     16.540000    9.630000   12.620000
  H     17.350000    8.340000   12.260000
  O      8.010000    9.620000    7.640000
  H      8.450000    8.760000    7.670000
  H      7.090000    9.290000    7.830000
  O     11.960000    6.960000   10.660000
  H     12.510000    7.640000   10.270000
  H     12.470000    6.810000   11.420000
  O     11.990000   17.150000    7.460000
  H     12.560000   17.440000    6.680000
  H     11.090000   17.110000    7.160000
  O     13.750000    8.980000    9.300000
  H     13.390000    9.750000    9.720000
  H     13.530000    8.940000    8.370000
  O      5.430000    8.470000    8.880000
  H      4.950000    8.700000    9.660000
  H      5.590000    7.510000    8.820000
  O      8.900000   13.960000   11.780000
  H      9.490000   14.540000   11.310000
  H      8.220000   13.720000   11.140000
  O      6.820000   11.790000   12.750000
  H      7.260000   12.290000   12.080000
  H      6.770000   12.440000   13.470000
  O     13.750000   13.990000   13.070000
  H     12.790000   14.130000   13.220000
  H     14.020000   14.590000   12.340000
  O     11.840000    9.460000    6.820000
  H     11.060000    8.900000    6.970000
  H     11.450000   10.340000    6.910000
  O     16.250000   13.530000    9.820000
  H     15.430000   13.880000   10.150000
  H     16.040000   12.670000    9.340000
  O      9.520000   14.570000    8.920000
  H      9.000000   14.090000    8.260000
  H     10.460000   14.280000    8.810000
  O      8.690000    6.280000   11.540000
  H      9.490000    6.240000   12.090000
  H      8.840000    7.140000   11.110000
  O      4.710000    7.130000   13.220000
  H      5.500000    7.630000   13.000000
  H      4.920000    6.550000   13.980000
  O     18.380000   11.450000   12.570000
  H     18.260000   10.960000   11.730000
  H     18.650000   12.320000   12.250000
  O     13.890000   12.430000    5.970000
  H     13.910000   13.350000    5.680000
  H     14.550000   12.270000    6.670000
  O      4.810000   10.750000   10.580000
  H      3.960000   10.870000   11.070000
  H      5.330000   10.460000   11.310000
  O     11.060000   15.900000   11.240000
  H     11.680000   15.550000   10.580000
  H     11.550000   16.750000   11.330000
  Q     18.880000   13.120000   15.700000
  Q     17.460000   13.610000   15.370000
  Q     18.270000   13.730000   15.560000
  Q      7.130000   13.840000   15.110000
  Q      5.890000   12.930000   15.430000
  Q      6.380000   13.450000   14.970000
  Q     15.990000    1.150000   11.340000
  Q     16.040000    1.940000   10.010000
  Q     16.350000    1.650000   10.780000
  Q     18.710000   16.300000   18.180000
  Q     18.320000   15.540000   16.920000
  Q     18.180000   15.960000   17.630000
  Q      6.130000    4.750000    2.100000
  Q      6.710000    6.050000    1.450000
  Q      6.500000    5.230000    1.480000
  Q      4.750000   16.700000   15.370000
  Q      5.210000   15.300000   15.890000
  Q      4.690000   15.860000   15.520000
  Q      9.710000    6.730000    7.730000
  Q      9.230000    7.140000    6.260000
  Q      9.630000    7.270000    7.020000
  Q      3.680000    8.200000   18.620000
  Q      4.460000    8.650000   19.910000
  Q      3.840000    8.680000   19.330000
  Q     18.020000    8.650000   15.970000
  Q     17.420000    9.550000   14.880000
  Q     17.820000    9.370000   15.580000
  Q     11.450000    2.690000    8.470000
  Q     11.070000    2.820000    9.900000
  Q     11.300000    2.390000    9.200000
  Q     10.910000   15.600000    4.530000
  Q      9.390000   15.680000    4.600000
  Q     10.170000   15.510000    4.890000
  Q      9.200000    6.260000   20.590000
  Q     10.460000    5.790000   21.360000
  Q      9.760000    6.260000   21.210000
  Q      9.600000   19.760000    4.870000
  Q      9.910000   20.260000    6.400000
  Q      9.730000   20.340000    5.530000
  Q     18.360000   11.210000    5.460000
  Q     18.350000   12.610000    5.990000
  Q     18.620000   12.000000    5.480000
  Q     15.450000   13.600000   16.950000
  Q     15.930000   14.230000   18.330000
  Q     15.800000   13.630000   17.760000
  Q     18.670000   18.830000   12.050000
  Q     17.420000   19.650000   11.450000
  Q     18.190000   19.230000   11.460000
  Q     18.350000    8.920000    3.770000
  Q     18.010000   10.280000    3.380000
  Q     17.960000    9.640000    3.870000
  Q     17.660000    6.890000    5.760000
  Q     16.840000    6.890000    6.960000
  Q     17.490000    7.110000    6.540000
  Q      5.420000   16.230000    9.180000
  Q      6.080000   15.110000    8.330000
  Q      5.980000   15.630000    9.000000
  Q      1.530000   14.980000   11.420000
  Q      1.610000   14.990000   12.980000
  Q      1.300000   15.170000   12.220000
  Q      9.670000   -0.730000    8.960000
  Q      9.720000    0.850000    9.070000
  Q      9.360000    0.050000    9.000000
  Q     11.400000    3.350000    5.690000
  Q     11.610000    4.740000    6.210000
  Q     11.360000    4.180000    5.650000
  Q     11.140000    0.110000   13.180000
  Q     11.230000    1.230000   14.120000
  Q     11.540000    0.720000   13.570000
  Q     17.430000   12.510000   17.610000
  Q     17.810000   11.160000   16.930000
  Q     17.840000   11.730000   17.520000
  Q     22.700000    5.510000   12.170000
  Q     21.340000    5.950000   12.600000
  Q     21.940000    5.370000   12.470000
  Q      8.000000    3.230000   12.010000
  Q      7.600000    4.600000   11.500000
  Q      7.540000    3.790000   11.580000
  Q      6.910000   16.430000    4.670000
  Q      7.800000   17.400000    3.980000
  Q      7.400000   16.700000    4.050000
  Q     10.860000    6.550000   14.530000
  Q      9.520000    5.810000   14.270000
  Q     10.340000    6.010000   14.150000
  Q     15.500000    6.300000   12.190000
  Q     16.530000    5.170000   12.070000
  Q     16.160000    5.890000   11.860000
  Q     15.490000   11.990000   19.040000
  Q     16.160000   11.600000   20.460000
  Q     15.520000   11.680000   19.870000
  Q     10.340000   12.480000    2.680000
  Q      9.080000   13.200000    3.060000
  Q      9.680000   12.640000    3.160000
  Q      7.300000    5.420000   15.710000
  Q      7.740000    4.150000   14.980000
  Q      7.830000    4.940000   15.250000
  Q      0.920000   10.610000    5.840000
  Q      1.130000    9.530000    4.710000
  Q      1.320000    9.970000    5.420000
  Q     22.500000   13.390000    9.120000
  Q     21.290000   14.240000    8.930000
  Q     21.730000   13.560000    8.840000
  Q     10.130000    3.410000   12.610000
  Q      9.860000    1.900000   12.440000
  Q      9.700000    2.700000   12.700000
  Q      2.050000    8.030000    9.040000
  Q      2.460000    7.730000   10.480000
  Q      2.340000    8.240000    9.810000
  Q      9.100000    1.820000    5.440000
  Q      9.020000    0.320000    5.700000
  Q      8.940000    1.130000    5.910000
  Q      3.620000   10.740000   18.390000
  Q      4.550000   11.560000   17.650000
  Q      3.800000   11.320000   17.850000
  Q      3.450000    5.240000   11.080000
  Q      4.590000    5.950000   11.770000
  Q      4.220000    5.610000   11.110000
  Q      6.030000    7.900000    1.660000
  Q      7.510000    8.020000    1.570000
  Q      6.720000    7.940000    1.250000
  Q     10.570000   19.940000   15.150000
  Q     11.470000   18.890000   15.490000
  Q     11.120000   19.370000   14.950000
  Q     17.600000   16.730000   12.950000
  Q     17.730000   15.630000   11.900000
  Q     17.420000   16.350000   12.240000
  Q      7.560000   16.510000    9.880000
  Q      9.080000   16.340000   10.100000
  Q      8.340000   16.780000   10.040000
  Q     12.250000    8.920000   14.730000
  Q     13.680000    9.580000   14.600000
  Q     13.070000    8.980000   14.510000
  Q      5.810000   16.220000   18.140000
  Q      6.030000   15.240000   19.040000
  Q      5.600000   15.550000   18.520000
  Q     14.360000   12.820000   20.930000
  Q     12.960000   13.510000   20.530000
  Q     13.790000   13.430000   20.880000
  Q      3.840000    6.240000    5.370000
  Q      4.790000    6.130000    6.590000
  Q      4.580000    6.310000    5.790000
  Q      6.600000   11.320000    4.390000
  Q      5.060000   11.390000    4.050000
  Q      5.890000   11.300000    3.900000
  Q      3.760000    8.740000   14.100000
  Q      3.430000   10.270000   14.360000
  Q      3.370000    9.420000   14.460000
  Q      5.650000    4.980000    4.310000
  Q      5.260000    3.450000    4.280000
  Q      5.760000    4.150000    4.140000
  Q     19.300000   10.470000   13.530000
  Q     19.480000    9.280000   14.400000
  Q     19.760000    9.890000   13.920000
  Q      8.160000    1.900000   14.040000
  Q      6.700000    2.270000   13.940000
  Q      7.360000    1.900000   14.300000
  Q      2.880000    7.030000   12.670000
  Q      1.570000    7.790000   12.770000
  Q      2.100000    7.220000   12.430000
  Q      4.080000   12.170000    7.970000
  Q      4.010000   13.630000    7.240000
  Q      4.230000   13.030000    7.880000
  Q     19.140000    6.870000    8.110000
  Q     20.070000    6.720000    9.380000
  Q     19.760000    6.540000    8.610000
  Q     10.950000   13.590000   19.710000
  Q     11.830000   12.990000   18.610000
  Q     11.650000   13.510000   19.240000
  Q      6.300000    4.970000    8.240000
  Q      5.240000    5.560000    9.330000
  Q      5.620000    5.430000    8.530000
  Q     17.380000   17.840000   15.630000
  Q     16.320000   18.050000   14.630000
  Q     16.970000   17.650000   14.950000
  Q      5.950000   13.420000   17.790000
  Q      7.050000   12.410000   17.600000
  Q      6.260000   12.660000   17.590000
  Q     18.020000    6.510000   11.820000
  Q     19.170000    7.040000   12.720000
  Q     18.760000    6.910000   11.990000
  Q      5.180000    8.140000    4.610000
  Q      5.740000    9.140000    3.510000
  Q      5.550000    8.380000    3.870000
  Q      5.750000    3.950000   12.650000
  Q      4.850000    3.040000   13.550000
  Q      5.470000    3.620000   13.390000
  Q     13.690000    4.540000   15.040000
  Q     12.500000    4.290000   14.230000
  Q     13.330000    4.390000   14.320000
  Q     10.720000   15.190000   14.880000
  Q     11.000000   15.540000   13.330000
  Q     11.160000   15.230000   14.140000
  Q     11.400000    2.750000   19.280000
  Q     12.290000    3.800000   18.780000
  Q     11.550000    3.500000   18.990000
  Q     10.320000    8.190000    1.980000
  Q      9.560000    7.390000    0.930000
  Q      9.710000    7.690000    1.730000
  Q     10.300000   19.200000    2.920000
  Q     10.500000   17.860000    3.430000
  Q     10.040000   18.560000    3.370000
  Q      7.590000   18.290000    6.710000
  Q      6.400000   18.680000    7.660000
  Q      6.790000   18.490000    6.920000
  Q     10.950000   19.100000    7.850000
  Q     11.630000   20.470000    7.880000
  Q     10.980000   19.920000    7.920000
  Q      4.380000   19.920000   12.100000
  Q      4.420000   18.400000   11.900000
  Q      4.800000   19.180000   12.000000
  Q      4.640000   15.360000    5.970000
  Q      3.280000   15.110000    5.050000
  Q      3.880000   14.980000    5.690000
  Q      3.470000    8.280000   16.380000
  Q      2.360000    7.350000   17.160000
  Q      3.190000    7.630000   16.890000
  Q      8.470000   13.330000   18.670000
  Q      8.750000   11.910000   18.890000
  Q      8.730000   12.580000   18.420000
  Q     20.960000   11.210000    6.840000
  Q     21.830000   12.450000    6.960000
  Q     21.530000   11.750000    6.550000
  Q     11.130000    7.340000   20.230000
  Q     11.470000    8.740000   20.550000
  Q     11.570000    8.030000   20.150000
  Q      4.680000    3.800000    8.210000
  Q      3.640000    3.200000    7.280000
  Q      4.070000    3.260000    7.970000
  Q      6.840000   13.240000    8.170000
  Q      7.350000   12.820000    6.740000
  Q      7.230000   13.360000    7.420000
  Q     13.760000   22.240000    8.380000
  Q     13.560000   21.710000    7.070000
  Q     13.320000   21.800000    7.840000
  Q      8.720000   20.960000   12.660000
  Q      9.330000   21.520000   11.320000
  Q      9.220000   21.500000   12.160000
  Q      7.250000   17.340000   14.520000
  Q      7.190000   18.850000   14.460000
  Q      6.990000   18.070000   14.780000
  Q     12.550000    8.560000    5.410000
  Q     13.690000    9.030000    4.550000
  Q     13.110000    8.480000    4.820000
  Q      6.370000   16.660000    6.810000
  Q      6.920000   15.210000    6.340000
  Q      6.390000   15.900000    6.350000
  Q     11.720000    8.040000   16.480000
  Q     10.490000    7.350000   16.690000
  Q     10.950000    7.840000   16.250000
  Q      8.830000    8.000000    3.820000
  Q      7.370000    7.900000    4.200000
  Q      8.170000    7.830000    4.330000
  Q      9.310000   16.470000    6.570000
  Q      8.830000   16.980000    8.000000
  Q      9.050000   17.050000    7.170000
  Q     15.390000   14.890000    4.410000
  Q     15.980000   14.700000    5.910000
  Q     15.430000   14.960000    5.280000
  Q      7.740000    9.880000   20.470000
  Q      7.270000   11.290000   20.890000
  Q      7.780000   10.720000   20.550000
  Q     14.120000    3.550000   10.680000
  Q     14.720000    4.980000   10.270000
  Q     14.270000    4.270000   10.180000
  Q      7.340000   18.570000    9.900000
  Q      5.860000   18.740000   10.330000
  Q      6.520000   18.810000    9.810000
  Q     11.490000    5.120000    3.760000
  Q     10.720000    6.140000    2.760000
  Q     11.170000    5.440000    2.990000
  Q      5.680000    0.940000    6.330000
  Q      7.090000    1.490000    5.930000
  Q      6.280000    1.220000    5.810000
  Q     20.570000   15.900000    6.720000
  Q     19.310000   16.320000    5.990000
  Q     19.820000   15.780000    6.370000
  Q      2.920000    3.280000    9.470000
  Q      1.560000    3.160000   10.150000
  Q      2.400000    3.270000   10.120000
  Q     14.850000   11.520000    2.970000
  Q     13.740000   12.160000    2.080000
  Q     14.460000   12.130000    2.510000
  Q      8.010000   10.650000    5.960000
  Q      8.810000   11.470000    4.850000
  Q      8.200000   11.320000    5.410000
  Q      8.120000   15.570000    2.390000
  Q      9.090000   15.720000    1.260000
  Q      8.700000   15.260000    1.840000
  Q      8.510000   15.690000   16.110000
  Q      8.690000   15.430000   14.580000
  Q      8.720000   15.230000   15.400000
  Q      5.640000   11.320000    2.030000
  Q      4.760000   12.310000    1.340000
  Q      5.350000   11.710000    1.380000
  Q     11.890000   10.730000    1.960000
  Q     12.250000   11.230000    0.650000
  Q     11.920000   11.320000    1.430000
  Q     13.380000    7.440000   20.340000
  Q     14.560000    7.240000   21.360000
  Q     14.150000    7.180000   20.590000
  Q     15.520000    8.130000   19.800000
  Q     15.970000    9.610000   19.760000
  Q     16.060000    8.810000   19.660000
  Q      3.620000   18.050000    8.660000
  Q      3.370000   17.190000   10.000000
  Q      3.690000   17.360000    9.230000
  Q     18.160000   18.330000    9.590000
  Q     17.890000   18.090000    8.050000
  Q     18.230000   17.920000    8.840000
  Q     12.340000    8.490000    2.910000
  Q     12.870000    8.920000    1.500000
  Q     12.270000    8.840000    2.130000
  Q      8.030000   16.830000   12.380000
  Q      7.440000   15.530000   12.850000
  Q      7.880000   16.230000   12.940000
  Q     17.240000    9.560000    9.870000
  Q     18.370000   10.700000    9.710000
  Q     17.670000   10.310000   10.040000
  Q      5.080000   14.500000   13.480000
  Q      5.270000   14.120000   11.980000
  Q      5.070000   14.620000   12.640000
  Q     11.770000   18.660000   12.880000
  Q     12.530000   18.770000   11.560000
  Q     12.210000   18.400000   12.240000
  Q     14.970000   14.650000   14.590000
  Q     16.000000   15.480000   15.500000
  Q     15.540000   14.780000   15.240000
  Q      3.850000   16.240000   12.120000
  Q      2.730000   17.190000   12.600000
  Q      3.360000   16.920000   12.090000
  Q      5.020000    4.820000   15.020000
  Q      4.490000    5.850000   16.090000
  Q      5.080000    5.420000   15.630000
  Q     14.320000    3.140000   12.790000
  Q     13.530000    1.880000   12.400000
  Q     14.110000    2.490000   12.290000
  Q      5.240000    1.030000   10.860000
  Q      4.130000    2.040000   10.760000
  Q      4.490000    1.320000   11.000000
  Q     19.380000   14.060000   10.570000
  Q     17.960000   13.750000   10.750000
  Q     18.740000   13.880000   11.010000
  Q      3.870000   13.240000    4.880000
  Q      3.820000   11.890000    5.640000
  Q      3.720000   12.410000    4.980000
  Q     14.730000    8.210000   16.960000
  Q     16.080000    8.200000   17.790000
  Q     15.510000    7.980000   17.180000
  Q     13.500000   17.700000   15.430000
  Q     12.480000   16.510000   15.260000
  Q     13.010000   17.030000   15.690000
  Q      6.400000   20.830000    9.560000
  Q      7.210000   22.120000    9.370000
  Q      6.530000   21.660000    9.620000
  Q     20.950000   16.280000   10.050000
  Q     19.580000   16.370000    9.240000
  Q     20.300000   15.980000    9.560000
  Q     21.350000   15.140000   13.210000
  Q     20.030000   14.650000   13.640000
  Q     20.640000   15.230000   13.650000
  Q      6.470000    3.160000   18.310000
  Q      5.710000    4.130000   17.430000
  Q      6.160000    3.910000   18.090000
  Q     20.010000   11.500000   16.800000
  Q     20.450000   10.900000   15.490000
  Q     20.300000   11.540000   16.030000
  Q      0.200000    7.090000    7.620000
  Q      1.070000    8.110000    6.740000
  Q      0.860000    7.620000    7.440000
  Q     12.200000    3.750000   11.450000
  Q     11.570000    5.070000   10.960000
  Q     11.570000    4.300000   11.330000
  Q     14.270000   19.620000   14.710000
  Q     13.830000   18.630000   13.650000
  Q     14.330000   18.910000   14.230000
  Q      6.720000    8.150000   21.270000
  Q      7.190000    7.370000   20.010000
  Q      6.810000    8.000000   20.440000
  Q      1.890000   11.700000    4.210000
  Q      0.730000   12.610000    4.300000
  Q      1.220000   12.070000    3.900000
  Q     12.140000   16.350000    2.380000
  Q     12.530000   17.700000    3.060000
  Q     12.070000   16.990000    2.950000
  Q     12.120000    1.240000    7.170000
  Q     10.780000    1.420000    6.370000
  Q     11.610000    1.550000    6.520000
  Q      1.610000   14.010000   15.230000
  Q      2.780000   15.040000   15.280000
  Q      2.050000   14.720000   14.970000
  Q      1.880000   10.390000   10.520000
  Q      1.780000   10.940000   11.880000
  Q      1.920000   10.980000   11.070000
  Q     14.530000   10.900000    5.190000
  Q     15.910000   10.280000    4.680000
  Q     15.100000   10.400000    4.660000
  Q      9.680000   16.760000   17.940000
  Q      8.670000   17.640000   17.860000
  Q      8.900000   16.900000   17.840000
  Q     15.690000   18.390000    6.740000
  Q     16.960000   18.800000    6.000000
  Q     16.420000   18.790000    6.660000
  Q     13.800000    7.490000   13.190000
  Q     13.790000    6.090000   13.420000
  Q     13.930000    6.740000   12.960000
  Q      2.260000   12.870000   10.290000
  Q      3.070000   13.830000    9.410000
  Q      2.470000   13.610000    9.980000
  Q     16.270000   17.280000   10.990000
  Q     16.260000   17.730000    9.540000
  Q     15.900000   17.520000   10.250000
  Q     11.590000   11.810000   16.610000
  Q     13.060000   11.470000   16.540000
  Q     12.370000   11.740000   16.910000
  Q     10.350000    4.570000   17.520000
  Q      9.720000    5.210000   16.230000
  Q     10.210000    5.150000   16.940000
  Q     12.580000    8.530000   18.500000
  Q     12.460000    9.810000   17.650000
  Q     12.750000    9.060000   17.840000
  Q      6.490000   19.940000   12.820000
  Q      6.820000   21.040000   13.970000
  Q      6.920000   20.300000   13.470000
  Q     13.920000    5.370000    6.650000
  Q     14.690000    5.310000    5.170000
  Q     14.390000    5.030000    5.970000
  Q     11.530000    1.960000   16.250000
  Q     10.310000    2.950000   16.060000
  Q     10.800000    2.270000   15.910000
  Q      7.870000   14.280000   20.640000
  Q      8.080000   15.640000   19.900000
  Q      7.940000   14.800000   19.970000
  Q      3.880000   10.010000    8.040000
  Q      3.220000   10.280000    6.680000
  Q      3.790000   10.390000    7.280000
  Q      7.790000    2.960000    8.260000
  Q      7.330000    3.750000    9.450000
  Q      7.540000    3.660000    8.650000
  Q      8.550000    6.070000   18.300000
  Q      7.440000    5.250000   19.020000
  Q      8.040000    5.850000   18.940000
  Q     14.130000   18.210000    4.870000
  Q     14.590000   16.790000    5.480000
  Q     14.290000   17.610000    5.470000
  Q     10.230000   12.840000   15.410000
  Q      9.630000   12.180000   16.540000
  Q     10.070000   12.190000   15.860000
  Q      5.960000   12.400000   10.160000
  Q      6.010000   13.980000    9.900000
  Q      6.300000   13.200000   10.210000
  Q      1.020000    9.890000   13.950000
  Q     -0.120000    9.800000   13.170000
  Q      0.550000    9.490000   13.440000
  Q     20.420000   17.020000   13.230000
  Q     21.060000   17.980000   12.140000
  Q     20.500000   17.760000   12.780000
  Q     20.850000    6.470000   14.470000
  Q     20.980000    7.910000   14.020000
  Q     20.580000    7.170000   14.080000
  Q     15.860000    4.560000   16.540000
  Q     14.730000    4.580000   17.430000
  Q     15.100000    4.340000   16.750000
  Q     11.700000    5.770000    8.600000
  Q     13.010000    5.110000    9.010000
  Q     12.430000    5.370000    8.440000
  Q     14.460000   18.970000   10.260000
  Q     13.530000   20.120000    9.780000
  Q     13.900000   19.580000   10.320000
  Q     16.790000    2.870000   12.320000
  Q     18.140000    3.470000   12.780000
  Q     17.310000    3.450000   12.740000
  Q     16.660000    6.920000   10.070000
  Q     15.610000    7.950000    9.540000
  Q     16.390000    7.580000    9.600000
  Q     20.410000    9.760000    9.170000
  Q     20.770000   11.210000    8.780000
  Q     20.260000   10.540000    8.870000
  Q     17.580000    5.290000   15.170000
  Q     18.630000    4.180000   15.620000
  Q     18.040000    4.780000   15.740000
  Q     21.960000    7.860000   10.590000
  Q     20.410000    8.080000   10.940000
  Q     21.100000    8.080000   10.450000
  Q     15.180000   14.100000    2.430000
  Q     14.570000   15.360000    1.960000
  Q     15.170000   14.920000    2.350000
  Q     11.920000   10.930000   20.760000
  Q     13.350000   10.610000   20.720000
  Q     12.580000   10.560000   21.030000
  Q     14.940000    2.240000    7.340000
  Q     14.470000    2.900000    8.620000
  Q     14.770000    2.260000    8.150000
  Q     12.090000   16.880000   17.430000
  Q     12.100000   15.720000   18.380000
  Q     11.820000   16.430000   18.110000
  Q      1.980000    6.400000    4.040000
  Q      1.690000    5.150000    4.800000
  Q      2.210000    5.730000    4.500000
  Q     16.060000    6.900000   15.490000
  Q     16.270000    7.050000   13.940000
  Q     16.310000    6.690000   14.700000
  Q      3.600000   12.950000   13.370000
  Q      4.800000   12.020000   13.400000
  Q      3.980000   12.220000   13.480000
  Q     16.690000   21.030000   12.940000
  Q     15.340000   20.430000   12.480000
  Q     16.060000   20.890000   12.420000
  Q      7.870000    3.420000    4.190000
  Q      9.200000    3.840000    3.780000
  Q      8.660000    3.270000    3.940000
  Q     17.860000   14.800000    6.920000
  Q     16.810000   14.020000    7.880000
  Q     17.270000   14.220000    7.140000
  Q     14.590000   16.900000   17.490000
  Q     16.180000   16.450000   17.680000
  Q     15.370000   16.690000   17.900000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.487741   22.903481   19.917713
   1 H     1.0000    0     1.008   22.676714   25.019974   19.955508
   2 H     1.0000    0     1.008   21.372803   22.525536   18.216960
   3 C     6.0000    0    12.011   21.448392   21.467289   22.260974
   4 H     1.0000    0     1.008   22.997967   21.013755   23.564885
   5 H     1.0000    0     1.008   20.125583   22.714508   23.073556
   6 C     6.0000    0    12.011   19.879919   18.935056   21.939720
   7 H     1.0000    0     1.008   18.821672   18.292549   23.602679
   8 H     1.0000    0     1.008   21.202727   17.347686   21.750748
   9 C     6.0000    0    12.011   18.103576   18.972850   19.747638
  10 H     1.0000    0     1.008   19.237412   19.596460   18.122474
  11 H     1.0000    0     1.008   16.610693   20.333453   20.012200
  12 O     8.0000    0    15.999   16.837460   16.610693   19.275207
  13 H     1.0000    0     1.008   15.514652   16.799665   18.009090
  14 O     8.0000    0    15.999   24.887693   21.807440   19.350796
  15 H     1.0000    0     1.008   26.097118   22.185385   20.824782
  16 O     8.0000    0    15.999   12.358809   16.931946   23.489296
  17 H     1.0000    0     1.008   13.246980   16.270542   21.939720
  18 H     1.0000    0     1.008   13.379261   18.179165   24.264084
  19 O     8.0000    0    15.999   29.139577   21.977515   24.585337
  20 H     1.0000    0     1.008   30.859228   22.525536   23.961727
  21 H     1.0000    0     1.008   28.024639   23.375912   24.301878
  22 O     8.0000    0    15.999   29.063988   21.467289   15.023323
  23 H     1.0000    0     1.008   28.497070   20.276761   16.346131
  24 H     1.0000    0     1.008   30.670255   20.711398   14.626480
  25 O     8.0000    0    15.999   24.094008   27.854563   15.892597
  26 H     1.0000    0     1.008   23.734960   26.342782   14.891042
  27 H     1.0000    0     1.008   23.772755   29.347447   14.966631
  28 O     8.0000    0    15.999   21.505083   23.508193   13.001316
  29 H     1.0000    0     1.008   23.224734   22.960173   12.283220
  30 H     1.0000    0     1.008   20.560220   24.094008   11.602918
  31 O     8.0000    0    15.999   18.557111   10.544672   16.950843
  32 H     1.0000    0     1.008   17.366583    9.278555   16.554001
  33 H     1.0000    0     1.008   18.160268   11.319460   18.613802
  34 O     8.0000    0    15.999   27.060878   28.686043   20.220070
  35 H     1.0000    0     1.008   26.002632   28.440378   18.859467
  36 H     1.0000    0     1.008   28.043536   30.141132   19.709844
  37 O     8.0000    0    15.999   33.485947   18.613802   13.757206
  38 H     1.0000    0     1.008   33.523742   16.837460   13.398158
  39 H     1.0000    0     1.008   35.111112   18.953953   14.626480
  40 O     8.0000    0    15.999   28.478173   20.579118   29.725392
  41 H     1.0000    0     1.008   29.045091   21.032652   28.100228
  42 H     1.0000    0     1.008   29.366344   19.124028   30.330104
  43 O     8.0000    0    15.999   31.747399   16.629590   24.471953
  44 H     1.0000    0     1.008   31.256070   18.198063   23.848344
  45 H     1.0000    0     1.008   32.786748   15.760316   23.168042
  46 O     8.0000    0    15.999   15.136706   18.179165   14.437508
  47 H     1.0000    0     1.008   15.968186   16.554001   14.494199
  48 H     1.0000    0     1.008   13.398158   17.555556   14.796556
  49 O     8.0000    0    15.999   22.601125   13.152494   20.144481
  50 H     1.0000    0     1.008   23.640474   14.437508   19.407487
  51 H     1.0000    0     1.008   23.564885   12.869035   21.580672
  52 O     8.0000    0    15.999   22.657816   32.408803   14.097357
  53 H     1.0000    0     1.008   23.734960   32.956824   12.623371
  54 H     1.0000    0     1.008   20.957063   32.333214   13.530439
  55 O     8.0000    0    15.999   25.983734   16.969741   17.574453
  56 H     1.0000    0     1.008   25.303433   18.424830   18.368138
  57 H     1.0000    0     1.008   25.567995   16.894152   15.817008
  58 O     8.0000    0    15.999   10.261213   16.005980   16.780768
  59 H     1.0000    0     1.008    9.354144   16.440617   18.254754
  60 H     1.0000    0     1.008   10.563569   14.191843   16.667385
  61 O     8.0000    0    15.999   16.818563   26.380577   22.260974
  62 H     1.0000    0     1.008   17.933501   27.476618   21.372803
  63 H     1.0000    0     1.008   15.533549   25.927043   21.051549
  64 O     8.0000    0    15.999   12.887932   22.279871   24.094008
  65 H     1.0000    0     1.008   13.719412   23.224734   22.827892
  66 H     1.0000    0     1.008   12.793446   23.508193   25.454611
  67 O     8.0000    0    15.999   25.983734   26.437269   24.698721
  68 H     1.0000    0     1.008   24.169597   26.701830   24.982179
  69 H     1.0000    0     1.008   26.493960   27.571104   23.319220
  70 O     8.0000    0    15.999   22.374357   17.876809   12.887932
  71 H     1.0000    0     1.008   20.900371   16.818563   13.171391
  72 H     1.0000    0     1.008   21.637364   19.539768   13.058008
  73 O     8.0000    0    15.999   30.708050   25.567995   18.557111
  74 H     1.0000    0     1.008   29.158474   26.229399   19.180720
  75 H     1.0000    0     1.008   30.311207   23.942830   17.650042
  76 O     8.0000    0    15.999   17.990193   27.533310   16.856357
  77 H     1.0000    0     1.008   17.007535   26.626241   15.609138
  78 H     1.0000    0     1.008   19.766535   26.985289   16.648487
  79 O     8.0000    0    15.999   16.421720   11.867480   21.807440
  80 H     1.0000    0     1.008   17.933501   11.791891   22.846789
  81 H     1.0000    0     1.008   16.705179   13.492645   20.994857
  82 O     8.0000    0    15.999    8.900610   13.473747   24.982179
  83 H     1.0000    0     1.008   10.393494   14.418610   24.566440
  84 H     1.0000    0     1.008    9.297453   12.377706   26.418371
  85 O     8.0000    0    15.999   34.733166   21.637364   23.753858
  86 H     1.0000    0     1.008   34.506399   20.711398   22.166488
  87 H     1.0000    0     1.008   35.243392   23.281426   23.149145
  88 O     8.0000    0    15.999   26.248296   23.489296   11.281665
  89 H     1.0000    0     1.008   26.286091   25.227844   10.733644
  90 H     1.0000    0     1.008   27.495515   23.186940   12.604473
  91 O     8.0000    0    15.999    9.089583   20.314556   19.993302
  92 H     1.0000    0     1.008    7.483315   20.541323   20.919268
  93 H     1.0000    0     1.008   10.072240   19.766535   21.372803
  94 O     8.0000    0    15.999   20.900371   30.046646   21.240522
  95 H     1.0000    0     1.008   22.072001   29.385241   19.993302
  96 H     1.0000    0     1.008   21.826337   31.652913   21.410597
  97 Q     0.6645    0     0.000   35.678029   24.793207   29.668700
  98 Q     0.6645    0     0.000   32.994618   25.719173   29.045091
  99 Q    -1.3290    0     0.000   34.525296   25.945940   29.404139
 100 Q     0.6645    0     0.000   13.473747   26.153810   28.553762
 101 Q     0.6645    0     0.000   11.130487   24.434159   29.158474
 102 Q    -1.3290    0     0.000   12.056453   25.416817   28.289200
 103 Q     0.6645    0     0.000   30.216721    2.173185   21.429494
 104 Q     0.6645    0     0.000   30.311207    3.666069   18.916159
 105 Q    -1.3290    0     0.000   30.897022    3.118048   20.371248
 106 Q     0.6645    0     0.000   35.356776   30.802536   34.355221
 107 Q     0.6645    0     0.000   34.619783   29.366344   31.974166
 108 Q    -1.3290    0     0.000   34.355221   30.160029   33.315872
 109 Q     0.6645    0     0.000   11.584021    8.976199    3.968425
 110 Q     0.6645    0     0.000   12.680062   11.432843    2.740103
 111 Q    -1.3290    0     0.000   12.283220    9.883268    2.796795
 112 Q     0.6645    0     0.000    8.976199   31.558426   29.045091
 113 Q     0.6645    0     0.000    9.845473   28.912810   30.027748
 114 Q    -1.3290    0     0.000    8.862816   29.971056   29.328550
 115 Q     0.6645    0     0.000   18.349241   12.717857   14.607583
 116 Q     0.6645    0     0.000   17.442172   13.492645   11.829686
 117 Q    -1.3290    0     0.000   18.198063   13.738309   13.265877
 118 Q     0.6645    0     0.000    6.954192   15.495754   35.186701
 119 Q     0.6645    0     0.000    8.428179   16.346131   37.624447
 120 Q    -1.3290    0     0.000    7.256548   16.402823   36.528406
 121 Q     0.6645    0     0.000   34.052865   16.346131   30.178926
 122 Q     0.6645    0     0.000   32.919029   18.046885   28.119125
 123 Q    -1.3290    0     0.000   33.674920   17.706734   29.441933
 124 Q     0.6645    0     0.000   21.637364    5.083363   16.005980
 125 Q     0.6645    0     0.000   20.919268    5.329028   18.708289
 126 Q    -1.3290    0     0.000   21.353905    4.516445   17.385480
 127 Q     0.6645    0     0.000   20.616912   29.479728    8.560459
 128 Q     0.6645    0     0.000   17.744528   29.630906    8.692740
 129 Q    -1.3290    0     0.000   19.218515   29.309652    9.240761
 130 Q     0.6645    0     0.000   17.385480   11.829686   38.909461
 131 Q     0.6645    0     0.000   19.766535   10.941514   40.364550
 132 Q    -1.3290    0     0.000   18.443727   11.829686   40.081091
 133 Q     0.6645    0     0.000   18.141371   37.340988    9.202966
 134 Q     0.6645    0     0.000   18.727186   38.285851   12.094247
 135 Q    -1.3290    0     0.000   18.387035   38.437030   10.450186
 136 Q     0.6645    0     0.000   34.695372   21.183830   10.317905
 137 Q     0.6645    0     0.000   34.676475   23.829447   11.319460
 138 Q    -1.3290    0     0.000   35.186701   22.676714   10.355699
 139 Q     0.6645    0     0.000   29.196269   25.700275   32.030858
 140 Q     0.6645    0     0.000   30.103337   26.890803   34.638680
 141 Q    -1.3290    0     0.000   29.857673   25.756967   33.561536
 142 Q     0.6645    0     0.000   35.281187   35.583543   22.771200
 143 Q     0.6645    0     0.000   32.919029   37.133119   21.637364
 144 Q    -1.3290    0     0.000   34.374118   36.339434   21.656261
 145 Q     0.6645    0     0.000   34.676475   16.856357    7.124268
 146 Q     0.6645    0     0.000   34.033968   19.426385    6.387274
 147 Q    -1.3290    0     0.000   33.939481   18.216960    7.313240
 148 Q     0.6645    0     0.000   33.372564   13.020213   10.884823
 149 Q     0.6645    0     0.000   31.822988   13.020213   13.152494
 150 Q    -1.3290    0     0.000   33.051310   13.435953   12.358809
 151 Q     0.6645    0     0.000   10.242316   30.670255   17.347686
 152 Q     0.6645    0     0.000   11.489535   28.553762   15.741419
 153 Q    -1.3290    0     0.000   11.300562   29.536419   17.007535
 154 Q     0.6645    0     0.000    2.891281   28.308097   21.580672
 155 Q     0.6645    0     0.000    3.042459   28.326995   24.528645
 156 Q    -1.3290    0     0.000    2.456644   28.667145   23.092453
 157 Q     0.6645    0     0.000   18.273652   -1.379500   16.931946
 158 Q     0.6645    0     0.000   18.368138    1.606267   17.139816
 159 Q    -1.3290    0     0.000   17.687837    0.094486   17.007535
 160 Q     0.6645    0     0.000   21.542878    6.330583   10.752542
 161 Q     0.6645    0     0.000   21.939720    8.957302   11.735199
 162 Q    -1.3290    0     0.000   21.467289    7.899055   10.676953
 163 Q     0.6645    0     0.000   21.051549    0.207870   24.906590
 164 Q     0.6645    0     0.000   21.221624    2.324363   26.682933
 165 Q    -1.3290    0     0.000   21.807440    1.360603   25.643584
 166 Q     0.6645    0     0.000   32.937927   23.640474   33.278077
 167 Q     0.6645    0     0.000   33.656022   21.089344   31.993063
 168 Q    -1.3290    0     0.000   33.712714   22.166488   33.108002
 169 Q     0.6645    0     0.000   42.896783   10.412391   22.997967
 170 Q     0.6645    0     0.000   40.326756   11.243870   23.810549
 171 Q    -1.3290    0     0.000   41.460591   10.147829   23.564885
 172 Q     0.6645    0     0.000   15.117809    6.103815   22.695611
 173 Q     0.6645    0     0.000   14.361919    8.692740   21.731851
 174 Q    -1.3290    0     0.000   14.248535    7.162062   21.883029
 175 Q     0.6645    0     0.000   13.058008   31.048200    8.825021
 176 Q     0.6645    0     0.000   14.739864   32.881235    7.521110
 177 Q    -1.3290    0     0.000   13.983973   31.558426    7.653391
 178 Q     0.6645    0     0.000   20.522426   12.377706   27.457721
 179 Q     0.6645    0     0.000   17.990193   10.979309   26.966392
 180 Q    -1.3290    0     0.000   19.539768   11.357254   26.739625
 181 Q     0.6645    0     0.000   29.290755   11.905275   23.035762
 182 Q     0.6645    0     0.000   31.237173    9.769884   22.808994
 183 Q    -1.3290    0     0.000   30.537974   11.130487   22.412152
 184 Q     0.6645    0     0.000   29.271858   22.657816   35.980386
 185 Q     0.6645    0     0.000   30.537974   21.920823   38.663797
 186 Q    -1.3290    0     0.000   29.328550   22.072001   37.548858
 187 Q     0.6645    0     0.000   19.539768   23.583782    5.064466
 188 Q     0.6645    0     0.000   17.158713   24.944385    5.782562
 189 Q    -1.3290    0     0.000   18.292549   23.886138    5.971535
 190 Q     0.6645    0     0.000   13.795001   10.242316   29.687598
 191 Q     0.6645    0     0.000   14.626480    7.842363   28.308097
 192 Q    -1.3290    0     0.000   14.796556    9.335247   28.818324
 193 Q     0.6645    0     0.000    1.738548   20.049994   11.036001
 194 Q     0.6645    0     0.000    2.135391   18.009090    8.900610
 195 Q    -1.3290    0     0.000    2.494438   18.840570   10.242316
 196 Q     0.6645    0     0.000   42.518838   25.303433   17.234302
 197 Q     0.6645    0     0.000   40.232269   26.909700   16.875254
 198 Q    -1.3290    0     0.000   41.063749   25.624686   16.705179
 199 Q     0.6645    0     0.000   19.142926    6.443966   23.829447
 200 Q     0.6645    0     0.000   18.632700    3.590480   23.508193
 201 Q    -1.3290    0     0.000   18.330343    5.102261   23.999522
 202 Q     0.6645    0     0.000    3.873939   15.174501   17.083124
 203 Q     0.6645    0     0.000    4.648726   14.607583   19.804330
 204 Q    -1.3290    0     0.000    4.421959   15.571343   18.538213
 205 Q     0.6645    0     0.000   17.196508    3.439302   10.280110
 206 Q     0.6645    0     0.000   17.045330    0.604712   10.771439
 207 Q    -1.3290    0     0.000   16.894152    2.135391   11.168281
 208 Q     0.6645    0     0.000    6.840809   20.295659   34.752064
 209 Q     0.6645    0     0.000    8.598254   21.845234   33.353666
 210 Q    -1.3290    0     0.000    7.180959   21.391700   33.731611
 211 Q     0.6645    0     0.000    6.519555    9.902165   20.938166
 212 Q     0.6645    0     0.000    8.673843   11.243870   22.242077
 213 Q    -1.3290    0     0.000    7.974644   10.601364   20.994857
 214 Q     0.6645    0     0.000   11.395049   14.928836    3.136945
 215 Q     0.6645    0     0.000   14.191843   15.155604    2.966870
 216 Q    -1.3290    0     0.000   12.698960   15.004426    2.362158
 217 Q     0.6645    0     0.000   19.974405   37.681139   28.629351
 218 Q     0.6645    0     0.000   21.675159   35.696927   29.271858
 219 Q    -1.3290    0     0.000   21.013755   36.603995   28.251406
 220 Q     0.6645    0     0.000   33.259180   31.615118   24.471953
 221 Q     0.6645    0     0.000   33.504844   29.536419   22.487741
 222 Q    -1.3290    0     0.000   32.919029   30.897022   23.130248
 223 Q     0.6645    0     0.000   14.286330   31.199378   18.670494
 224 Q     0.6645    0     0.000   17.158713   30.878125   19.086234
 225 Q    -1.3290    0     0.000   15.760316   31.709605   18.972850
 226 Q     0.6645    0     0.000   23.149145   16.856357   27.835666
 227 Q     0.6645    0     0.000   25.851454   18.103576   27.590002
 228 Q    -1.3290    0     0.000   24.698721   16.969741   27.419926
 229 Q     0.6645    0     0.000   10.979309   30.651358   34.279632
 230 Q     0.6645    0     0.000   11.395049   28.799426   35.980386
 231 Q    -1.3290    0     0.000   10.582466   29.385241   34.997728
 232 Q     0.6645    0     0.000   27.136467   24.226289   39.551968
 233 Q     0.6645    0     0.000   24.490851   25.530200   38.796078
 234 Q    -1.3290    0     0.000   26.059323   25.379022   39.457482
 235 Q     0.6645    0     0.000    7.256548   11.791891   10.147829
 236 Q     0.6645    0     0.000    9.051788   11.584021   12.453295
 237 Q    -1.3290    0     0.000    8.654946   11.924172   10.941514
 238 Q     0.6645    0     0.000   12.472192   21.391700    8.295898
 239 Q     0.6645    0     0.000    9.562014   21.523981    7.653391
 240 Q    -1.3290    0     0.000   11.130487   21.353905    7.369932
 241 Q     0.6645    0     0.000    7.105370   16.516206   26.645138
 242 Q     0.6645    0     0.000    6.481761   19.407487   27.136467
 243 Q    -1.3290    0     0.000    6.368377   17.801220   27.325440
 244 Q     0.6645    0     0.000   10.676953    9.410836    8.144720
 245 Q     0.6645    0     0.000    9.939959    6.519555    8.088028
 246 Q    -1.3290    0     0.000   10.884823    7.842363    7.823466
 247 Q     0.6645    0     0.000   36.471714   19.785433   25.567995
 248 Q     0.6645    0     0.000   36.811865   17.536659   27.212056
 249 Q    -1.3290    0     0.000   37.340988   18.689391   26.304988
 250 Q     0.6645    0     0.000   15.420165    3.590480   26.531755
 251 Q     0.6645    0     0.000   12.661165    4.289678   26.342782
 252 Q    -1.3290    0     0.000   13.908384    3.590480   27.023084
 253 Q     0.6645    0     0.000    5.442411   13.284775   23.942830
 254 Q     0.6645    0     0.000    2.966870   14.720967   24.131803
 255 Q    -1.3290    0     0.000    3.968425   13.643823   23.489296
 256 Q     0.6645    0     0.000    7.710083   22.997967   15.061117
 257 Q     0.6645    0     0.000    7.577802   25.756967   13.681617
 258 Q    -1.3290    0     0.000    7.993542   24.623132   14.891042
 259 Q     0.6645    0     0.000   36.169358   12.982419   15.325679
 260 Q     0.6645    0     0.000   37.926804   12.698960   17.725631
 261 Q    -1.3290    0     0.000   37.340988   12.358809   16.270542
 262 Q     0.6645    0     0.000   20.692501   25.681378   37.246502
 263 Q     0.6645    0     0.000   22.355460   24.547542   35.167803
 264 Q    -1.3290    0     0.000   22.015309   25.530200   36.358331
 265 Q     0.6645    0     0.000   11.905275    9.391939   15.571343
 266 Q     0.6645    0     0.000    9.902165   10.506877   17.631145
 267 Q    -1.3290    0     0.000   10.620261   10.261213   16.119364
 268 Q     0.6645    0     0.000   32.843440   33.712714   29.536419
 269 Q     0.6645    0     0.000   30.840331   34.109557   27.646693
 270 Q    -1.3290    0     0.000   32.068652   33.353666   28.251406
 271 Q     0.6645    0     0.000   11.243870   25.360125   33.618228
 272 Q     0.6645    0     0.000   13.322569   23.451501   33.259180
 273 Q    -1.3290    0     0.000   11.829686   23.923933   33.240283
 274 Q     0.6645    0     0.000   34.052865   12.302117   22.336563
 275 Q     0.6645    0     0.000   36.226050   13.303672   24.037316
 276 Q    -1.3290    0     0.000   35.451262   13.058008   22.657816
 277 Q     0.6645    0     0.000    9.788781   15.382371    8.711637
 278 Q     0.6645    0     0.000   10.847028   17.272097    6.632939
 279 Q    -1.3290    0     0.000   10.487980   15.835905    7.313240
 280 Q     0.6645    0     0.000   10.865925    7.464418   23.905036
 281 Q     0.6645    0     0.000    9.165172    5.744767   25.605789
 282 Q    -1.3290    0     0.000   10.336802    6.840809   25.303433
 283 Q     0.6645    0     0.000   25.870351    8.579357   28.421481
 284 Q     0.6645    0     0.000   23.621577    8.106925   26.890803
 285 Q    -1.3290    0     0.000   25.190049    8.295898   27.060878
 286 Q     0.6645    0     0.000   20.257864   28.704940   28.119125
 287 Q     0.6645    0     0.000   20.786987   29.366344   25.190049
 288 Q    -1.3290    0     0.000   21.089344   28.780529   26.720728
 289 Q     0.6645    0     0.000   21.542878    5.196747   36.433920
 290 Q     0.6645    0     0.000   23.224734    7.180959   35.489057
 291 Q    -1.3290    0     0.000   21.826337    6.614041   35.885899
 292 Q     0.6645    0     0.000   19.501974   15.476857    3.741658
 293 Q     0.6645    0     0.000   18.065782   13.965076    1.757445
 294 Q    -1.3290    0     0.000   18.349241   14.531994    3.269226
 295 Q     0.6645    0     0.000   19.464179   36.282742    5.518000
 296 Q     0.6645    0     0.000   19.842124   33.750509    6.481761
 297 Q    -1.3290    0     0.000   18.972850   35.073317    6.368377
 298 Q     0.6645    0     0.000   14.343021   34.563091   12.680062
 299 Q     0.6645    0     0.000   12.094247   35.300084   14.475302
 300 Q    -1.3290    0     0.000   12.831240   34.941036   13.076905
 301 Q     0.6645    0     0.000   20.692501   36.093769   14.834350
 302 Q     0.6645    0     0.000   21.977515   38.682694   14.891042
 303 Q    -1.3290    0     0.000   20.749193   37.643345   14.966631
 304 Q     0.6645    0     0.000    8.277000   37.643345   22.865686
 305 Q     0.6645    0     0.000    8.352590   34.770961   22.487741
 306 Q    -1.3290    0     0.000    9.070685   36.244947   22.676714
 307 Q     0.6645    0     0.000    8.768329   29.026193   11.281665
 308 Q     0.6645    0     0.000    6.198302   28.553762    9.543117
 309 Q    -1.3290    0     0.000    7.332137   28.308097   10.752542
 310 Q     0.6645    0     0.000    6.557350   15.646932   30.953714
 311 Q     0.6645    0     0.000    4.459754   13.889487   32.427700
 312 Q    -1.3290    0     0.000    6.028226   14.418610   31.917474
 313 Q     0.6645    0     0.000   16.005980   25.190049   35.281187
 314 Q     0.6645    0     0.000   16.535104   22.506638   35.696927
 315 Q    -1.3290    0     0.000   16.497309   23.772755   34.808755
 316 Q     0.6645    0     0.000   39.608660   21.183830   12.925727
 317 Q     0.6645    0     0.000   41.252722   23.527090   13.152494
 318 Q    -1.3290    0     0.000   40.685804   22.204282   12.377706
 319 Q     0.6645    0     0.000   21.032652   13.870590   38.229160
 320 Q     0.6645    0     0.000   21.675159   16.516206   38.833872
 321 Q    -1.3290    0     0.000   21.864131   15.174501   38.077982
 322 Q     0.6645    0     0.000    8.843918    7.180959   15.514652
 323 Q     0.6645    0     0.000    6.878603    6.047124   13.757206
 324 Q    -1.3290    0     0.000    7.691185    6.160507   15.061117
 325 Q     0.6645    0     0.000   12.925727   25.019974   15.439063
 326 Q     0.6645    0     0.000   13.889487   24.226289   12.736754
 327 Q    -1.3290    0     0.000   13.662720   25.246741   14.021768
 328 Q     0.6645    0     0.000   26.002632   42.027509   15.835905
 329 Q     0.6645    0     0.000   25.624686   41.025954   13.360364
 330 Q    -1.3290    0     0.000   25.171152   41.196030   14.815453
 331 Q     0.6645    0     0.000   16.478412   39.608660   23.923933
 332 Q     0.6645    0     0.000   17.631145   40.666906   21.391700
 333 Q    -1.3290    0     0.000   17.423275   40.629112   22.979070
 334 Q     0.6645    0     0.000   13.700514   32.767851   27.438823
 335 Q     0.6645    0     0.000   13.587131   35.621338   27.325440
 336 Q    -1.3290    0     0.000   13.209186   34.147351   27.930152
 337 Q     0.6645    0     0.000   23.716063   16.176056   10.223418
 338 Q     0.6645    0     0.000   25.870351   17.064227    8.598254
 339 Q    -1.3290    0     0.000   24.774310   16.024878    9.108480
 340 Q     0.6645    0     0.000   12.037555   31.482837   12.869035
 341 Q     0.6645    0     0.000   13.076905   28.742734   11.980864
 342 Q    -1.3290    0     0.000   12.075350   30.046646   11.999761
 343 Q     0.6645    0     0.000   22.147590   15.193398   31.142687
 344 Q     0.6645    0     0.000   19.823227   13.889487   31.539529
 345 Q    -1.3290    0     0.000   20.692501   14.815453   30.708050
 346 Q     0.6645    0     0.000   16.686282   15.117809    7.218754
 347 Q     0.6645    0     0.000   13.927282   14.928836    7.936850
 348 Q    -1.3290    0     0.000   15.439063   14.796556    8.182514
 349 Q     0.6645    0     0.000   17.593350   31.123789   12.415501
 350 Q     0.6645    0     0.000   16.686282   32.087550   15.117809
 351 Q    -1.3290    0     0.000   17.102022   32.219831   13.549336
 352 Q     0.6645    0     0.000   29.082885   28.138022    8.333692
 353 Q     0.6645    0     0.000   30.197824   27.778974   11.168281
 354 Q    -1.3290    0     0.000   29.158474   28.270303    9.977754
 355 Q     0.6645    0     0.000   14.626480   18.670494   38.682694
 356 Q     0.6645    0     0.000   13.738309   21.335008   39.476379
 357 Q    -1.3290    0     0.000   14.702069   20.257864   38.833872
 358 Q     0.6645    0     0.000   26.682933    6.708528   20.182275
 359 Q     0.6645    0     0.000   27.816769    9.410836   19.407487
 360 Q    -1.3290    0     0.000   26.966392    8.069131   19.237412
 361 Q     0.6645    0     0.000   13.870590   35.092214   18.708289
 362 Q     0.6645    0     0.000   11.073795   35.413468   19.520871
 363 Q    -1.3290    0     0.000   12.321014   35.545749   18.538213
 364 Q     0.6645    0     0.000   21.712953    9.675398    7.105370
 365 Q     0.6645    0     0.000   20.257864   11.602918    5.215644
 366 Q    -1.3290    0     0.000   21.108241   10.280110    5.650281
 367 Q     0.6645    0     0.000   10.733644    1.776343   11.961966
 368 Q     0.6645    0     0.000   13.398158    2.815692   11.206076
 369 Q    -1.3290    0     0.000   11.867480    2.305466   10.979309
 370 Q     0.6645    0     0.000   38.871667   30.046646   12.698960
 371 Q     0.6645    0     0.000   36.490612   30.840331   11.319460
 372 Q    -1.3290    0     0.000   37.454372   29.819878   12.037555
 373 Q     0.6645    0     0.000    5.518000    6.198302   17.895706
 374 Q     0.6645    0     0.000    2.947973    5.971535   19.180720
 375 Q    -1.3290    0     0.000    4.535343    6.179404   19.124028
 376 Q     0.6645    0     0.000   28.062433   21.769645    5.612487
 377 Q     0.6645    0     0.000   25.964837   22.979070    3.930630
 378 Q    -1.3290    0     0.000   27.325440   22.922378    4.743213
 379 Q     0.6645    0     0.000   15.136706   20.125583   11.262768
 380 Q     0.6645    0     0.000   16.648487   21.675159    9.165172
 381 Q    -1.3290    0     0.000   15.495754   21.391700   10.223418
 382 Q     0.6645    0     0.000   15.344576   29.423036    4.516445
 383 Q     0.6645    0     0.000   17.177611   29.706495    2.381055
 384 Q    -1.3290    0     0.000   16.440617   28.837221    3.477096
 385 Q     0.6645    0     0.000   16.081569   29.649803   30.443488
 386 Q     0.6645    0     0.000   16.421720   29.158474   27.552207
 387 Q    -1.3290    0     0.000   16.478412   28.780529   29.101782
 388 Q     0.6645    0     0.000   10.658055   21.391700    3.836144
 389 Q     0.6645    0     0.000    8.995096   23.262529    2.532233
 390 Q    -1.3290    0     0.000   10.110035   22.128693    2.607822
 391 Q     0.6645    0     0.000   22.468844   20.276761    3.703863
 392 Q     0.6645    0     0.000   23.149145   21.221624    1.228322
 393 Q    -1.3290    0     0.000   22.525536   21.391700    2.702308
 394 Q     0.6645    0     0.000   25.284536   14.059562   38.437030
 395 Q     0.6645    0     0.000   27.514413   13.681617   40.364550
 396 Q    -1.3290    0     0.000   26.739625   13.568234   38.909461
 397 Q     0.6645    0     0.000   29.328550   15.363473   37.416577
 398 Q     0.6645    0     0.000   30.178926   18.160268   37.340988
 399 Q    -1.3290    0     0.000   30.349002   16.648487   37.152016
 400 Q     0.6645    0     0.000    6.840809   34.109557   16.365028
 401 Q     0.6645    0     0.000    6.368377   32.484392   18.897261
 402 Q    -1.3290    0     0.000    6.973089   32.805646   17.442172
 403 Q     0.6645    0     0.000   34.317427   34.638680   18.122474
 404 Q     0.6645    0     0.000   33.807201   34.185146   15.212295
 405 Q    -1.3290    0     0.000   34.449707   33.863892   16.705179
 406 Q     0.6645    0     0.000   23.319220   16.043775    5.499103
 407 Q     0.6645    0     0.000   24.320775   16.856357    2.834589
 408 Q    -1.3290    0     0.000   23.186940   16.705179    4.025117
 409 Q     0.6645    0     0.000   15.174501   31.804091   23.394810
 410 Q     0.6645    0     0.000   14.059562   29.347447   24.282981
 411 Q    -1.3290    0     0.000   14.891042   30.670255   24.453056
 412 Q     0.6645    0     0.000   32.578879   18.065782   18.651597
 413 Q     0.6645    0     0.000   34.714269   20.220070   18.349241
 414 Q    -1.3290    0     0.000   33.391461   19.483076   18.972850
 415 Q     0.6645    0     0.000    9.599809   27.401029   25.473508
 416 Q     0.6645    0     0.000    9.958857   26.682933   22.638919
 417 Q    -1.3290    0     0.000    9.580911   27.627796   23.886138
 418 Q     0.6645    0     0.000   22.242077   35.262290   24.339673
 419 Q     0.6645    0     0.000   23.678268   35.470160   21.845234
 420 Q    -1.3290    0     0.000   23.073556   34.770961   23.130248
 421 Q     0.6645    0     0.000   28.289200   27.684488   27.571104
 422 Q     0.6645    0     0.000   30.235618   29.252961   29.290755
 423 Q    -1.3290    0     0.000   29.366344   27.930152   28.799426
 424 Q     0.6645    0     0.000    7.275446   30.689152   22.903481
 425 Q     0.6645    0     0.000    5.158952   32.484392   23.810549
 426 Q    -1.3290    0     0.000    6.349480   31.974166   22.846789
 427 Q     0.6645    0     0.000    9.486425    9.108480   28.383687
 428 Q     0.6645    0     0.000    8.484870   11.054898   30.405693
 429 Q    -1.3290    0     0.000    9.599809   10.242316   29.536419
 430 Q     0.6645    0     0.000   27.060878    5.933740   24.169597
 431 Q     0.6645    0     0.000   25.567995    3.552685   23.432604
 432 Q    -1.3290    0     0.000   26.664036    4.705418   23.224734
 433 Q     0.6645    0     0.000    9.902165    1.946418   20.522426
 434 Q     0.6645    0     0.000    7.804569    3.855041   20.333453
 435 Q    -1.3290    0     0.000    8.484870    2.494438   20.786987
 436 Q     0.6645    0     0.000   36.622892   26.569549   19.974405
 437 Q     0.6645    0     0.000   33.939481   25.983734   20.314556
 438 Q    -1.3290    0     0.000   35.413468   26.229399   20.805885
 439 Q     0.6645    0     0.000    7.313240   25.019974    9.221864
 440 Q     0.6645    0     0.000    7.218754   22.468844   10.658055
 441 Q    -1.3290    0     0.000    7.029781   23.451501    9.410836
 442 Q     0.6645    0     0.000   27.835666   15.514652   32.049755
 443 Q     0.6645    0     0.000   30.386796   15.495754   33.618228
 444 Q    -1.3290    0     0.000   29.309652   15.080015   32.465495
 445 Q     0.6645    0     0.000   25.511303   33.448153   29.158474
 446 Q     0.6645    0     0.000   23.583782   31.199378   28.837221
 447 Q    -1.3290    0     0.000   24.585337   32.182036   29.649803
 448 Q     0.6645    0     0.000   12.094247   39.362995   18.065782
 449 Q     0.6645    0     0.000   13.624925   41.800742   17.706734
 450 Q    -1.3290    0     0.000   12.339912   40.931468   18.179165
 451 Q     0.6645    0     0.000   39.589763   30.764741   18.991748
 452 Q     0.6645    0     0.000   37.000838   30.934817   17.461069
 453 Q    -1.3290    0     0.000   38.361441   30.197824   18.065782
 454 Q     0.6645    0     0.000   40.345653   28.610454   24.963282
 455 Q     0.6645    0     0.000   37.851214   27.684488   25.775864
 456 Q    -1.3290    0     0.000   39.003947   28.780529   25.794762
 457 Q     0.6645    0     0.000   12.226528    5.971535   34.600886
 458 Q     0.6645    0     0.000   10.790336    7.804569   32.937927
 459 Q    -1.3290    0     0.000   11.640713    7.388829   34.185146
 460 Q     0.6645    0     0.000   37.813420   21.731851   31.747399
 461 Q     0.6645    0     0.000   38.644899   20.598015   29.271858
 462 Q    -1.3290    0     0.000   38.361441   21.807440   30.292310
 463 Q     0.6645    0     0.000    0.377945   13.398158   14.399713
 464 Q     0.6645    0     0.000    2.022007   15.325679   12.736754
 465 Q    -1.3290    0     0.000    1.625164   14.399713   14.059562
 466 Q     0.6645    0     0.000   23.054659    7.086473   21.637364
 467 Q     0.6645    0     0.000   21.864131    9.580911   20.711398
 468 Q    -1.3290    0     0.000   21.864131    8.125822   21.410597
 469 Q     0.6645    0     0.000   26.966392   37.076427   27.797871
 470 Q     0.6645    0     0.000   26.134912   35.205598   25.794762
 471 Q    -1.3290    0     0.000   27.079775   35.734721   26.890803
 472 Q     0.6645    0     0.000   12.698960   15.401268   40.194475
 473 Q     0.6645    0     0.000   13.587131   13.927282   37.813420
 474 Q    -1.3290    0     0.000   12.869035   15.117809   38.626002
 475 Q     0.6645    0     0.000    3.571582   22.109796    7.955747
 476 Q     0.6645    0     0.000    1.379500   23.829447    8.125822
 477 Q    -1.3290    0     0.000    2.305466   22.808994    7.369932
 478 Q     0.6645    0     0.000   22.941275   30.897022    4.497548
 479 Q     0.6645    0     0.000   23.678268   33.448153    5.782562
 480 Q    -1.3290    0     0.000   22.808994   32.106447    5.574692
 481 Q     0.6645    0     0.000   22.903481    2.343260   13.549336
 482 Q     0.6645    0     0.000   20.371248    2.683411   12.037555
 483 Q    -1.3290    0     0.000   21.939720    2.929076   12.321014
 484 Q     0.6645    0     0.000    3.042459   26.475063   28.780529
 485 Q     0.6645    0     0.000    5.253439   28.421481   28.875015
 486 Q    -1.3290    0     0.000    3.873939   27.816769   28.289200
 487 Q     0.6645    0     0.000    3.552685   19.634255   19.879919
 488 Q     0.6645    0     0.000    3.363713   20.673604   22.449946
 489 Q    -1.3290    0     0.000    3.628274   20.749193   20.919268
 490 Q     0.6645    0     0.000   27.457721   20.598015    9.807679
 491 Q     0.6645    0     0.000   30.065543   19.426385    8.843918
 492 Q    -1.3290    0     0.000   28.534865   19.653152    8.806124
 493 Q     0.6645    0     0.000   18.292549   31.671810   33.901687
 494 Q     0.6645    0     0.000   16.383926   33.334769   33.750509
 495 Q    -1.3290    0     0.000   16.818563   31.936372   33.712714
 496 Q     0.6645    0     0.000   29.649803   34.752064   12.736754
 497 Q     0.6645    0     0.000   32.049755   35.526851   11.338357
 498 Q    -1.3290    0     0.000   31.029303   35.507954   12.585576
 499 Q     0.6645    0     0.000   26.078221   14.154049   24.925488
 500 Q     0.6645    0     0.000   26.059323   11.508432   25.360125
 501 Q    -1.3290    0     0.000   26.323885   12.736754   24.490851
 502 Q     0.6645    0     0.000    4.270781   24.320775   19.445282
 503 Q     0.6645    0     0.000    5.801459   26.134912   17.782323
 504 Q    -1.3290    0     0.000    4.667624   25.719173   18.859467
 505 Q     0.6645    0     0.000   30.745844   32.654468   20.768090
 506 Q     0.6645    0     0.000   30.726947   33.504844   18.027987
 507 Q    -1.3290    0     0.000   30.046646   33.108002   19.369693
 508 Q     0.6645    0     0.000   21.901926   22.317666   31.388351
 509 Q     0.6645    0     0.000   24.679823   21.675159   31.256070
 510 Q    -1.3290    0     0.000   23.375912   22.185385   31.955269
 511 Q     0.6645    0     0.000   19.558665    8.636048   33.108002
 512 Q     0.6645    0     0.000   18.368138    9.845473   30.670255
 513 Q    -1.3290    0     0.000   19.294104    9.732090   32.011961
 514 Q     0.6645    0     0.000   23.772755   16.119364   34.959933
 515 Q     0.6645    0     0.000   23.545988   18.538213   33.353666
 516 Q    -1.3290    0     0.000   24.094008   17.120919   33.712714
 517 Q     0.6645    0     0.000   12.264323   37.681139   24.226289
 518 Q     0.6645    0     0.000   12.887932   39.759838   26.399474
 519 Q    -1.3290    0     0.000   13.076905   38.361441   25.454611
 520 Q     0.6645    0     0.000   26.304988   10.147829   12.566679
 521 Q     0.6645    0     0.000   27.760077   10.034446    9.769884
 522 Q    -1.3290    0     0.000   27.193159    9.505322   11.281665
 523 Q     0.6645    0     0.000   21.788542    3.703863   30.708050
 524 Q     0.6645    0     0.000   19.483076    5.574692   30.349002
 525 Q    -1.3290    0     0.000   20.409042    4.289678   30.065543
 526 Q     0.6645    0     0.000   14.872145   26.985289   39.003947
 527 Q     0.6645    0     0.000   15.268987   29.555317   37.605550
 528 Q    -1.3290    0     0.000   15.004426   27.967947   37.737831
 529 Q     0.6645    0     0.000    7.332137   18.916159   15.193398
 530 Q     0.6645    0     0.000    6.084918   19.426385   12.623371
 531 Q    -1.3290    0     0.000    7.162062   19.634255   13.757206
 532 Q     0.6645    0     0.000   14.720967    5.593589   15.609138
 533 Q     0.6645    0     0.000   13.851693    7.086473   17.857912
 534 Q    -1.3290    0     0.000   14.248535    6.916398   16.346131
 535 Q     0.6645    0     0.000   16.157158   11.470638   34.581988
 536 Q     0.6645    0     0.000   14.059562    9.921062   35.942591
 537 Q    -1.3290    0     0.000   15.193398   11.054898   35.791413
 538 Q     0.6645    0     0.000   26.701830   34.411913    9.202966
 539 Q     0.6645    0     0.000   27.571104   31.728502   10.355699
 540 Q    -1.3290    0     0.000   27.004186   33.278077   10.336802
 541 Q     0.6645    0     0.000   19.331898   24.264084   29.120680
 542 Q     0.6645    0     0.000   18.198063   23.016864   31.256070
 543 Q    -1.3290    0     0.000   19.029542   23.035762   29.971056
 544 Q     0.6645    0     0.000   11.262768   23.432604   19.199618
 545 Q     0.6645    0     0.000   11.357254   26.418371   18.708289
 546 Q    -1.3290    0     0.000   11.905275   24.944385   19.294104
 547 Q     0.6645    0     0.000    1.927521   18.689391   26.361680
 548 Q     0.6645    0     0.000   -0.226767   18.519316   24.887693
 549 Q    -1.3290    0     0.000    1.039349   17.933501   25.397919
 550 Q     0.6645    0     0.000   38.588208   32.163139   25.001077
 551 Q     0.6645    0     0.000   39.797632   33.977276   22.941275
 552 Q    -1.3290    0     0.000   38.739386   33.561536   24.150700
 553 Q     0.6645    0     0.000   39.400790   12.226528   27.344337
 554 Q     0.6645    0     0.000   39.646454   14.947734   26.493960
 555 Q    -1.3290    0     0.000   38.890564   13.549336   26.607344
 556 Q     0.6645    0     0.000   29.971056    8.617151   31.256070
 557 Q     0.6645    0     0.000   27.835666    8.654946   32.937927
 558 Q    -1.3290    0     0.000   28.534865    8.201411   31.652913
 559 Q     0.6645    0     0.000   22.109796   10.903720   16.251645
 560 Q     0.6645    0     0.000   24.585337    9.656501   17.026432
 561 Q    -1.3290    0     0.000   23.489296   10.147829   15.949289
 562 Q     0.6645    0     0.000   27.325440   35.848105   19.388590
 563 Q     0.6645    0     0.000   25.567995   38.021290   18.481522
 564 Q    -1.3290    0     0.000   26.267193   37.000838   19.501974
 565 Q     0.6645    0     0.000   31.728502    5.423514   23.281426
 566 Q     0.6645    0     0.000   34.279632    6.557350   24.150700
 567 Q    -1.3290    0     0.000   32.711159    6.519555   24.075111
 568 Q     0.6645    0     0.000   31.482837   13.076905   19.029542
 569 Q     0.6645    0     0.000   29.498625   15.023323   18.027987
 570 Q    -1.3290    0     0.000   30.972611   14.324124   18.141371
 571 Q     0.6645    0     0.000   38.569310   18.443727   17.328789
 572 Q     0.6645    0     0.000   39.249612   21.183830   16.591795
 573 Q    -1.3290    0     0.000   38.285851   19.917713   16.761871
 574 Q     0.6645    0     0.000   33.221385    9.996651   28.667145
 575 Q     0.6645    0     0.000   35.205598    7.899055   29.517522
 576 Q    -1.3290    0     0.000   34.090659    9.032891   29.744289
 577 Q     0.6645    0     0.000   41.498386   14.853247   20.012200
 578 Q     0.6645    0     0.000   38.569310   15.268987   20.673604
 579 Q    -1.3290    0     0.000   39.873221   15.268987   19.747638
 580 Q     0.6645    0     0.000   28.686043   26.645138    4.592035
 581 Q     0.6645    0     0.000   27.533310   29.026193    3.703863
 582 Q    -1.3290    0     0.000   28.667145   28.194714    4.440856
 583 Q     0.6645    0     0.000   22.525536   20.654707   39.230715
 584 Q     0.6645    0     0.000   25.227844   20.049994   39.155125
 585 Q    -1.3290    0     0.000   23.772755   19.955508   39.740941
 586 Q     0.6645    0     0.000   28.232508    4.232987   13.870590
 587 Q     0.6645    0     0.000   27.344337    5.480206   16.289439
 588 Q    -1.3290    0     0.000   27.911255    4.270781   15.401268
 589 Q     0.6645    0     0.000   22.846789   31.898577   32.937927
 590 Q     0.6645    0     0.000   22.865686   29.706495   34.733166
 591 Q    -1.3290    0     0.000   22.336563   31.048200   34.222940
 592 Q     0.6645    0     0.000    3.741658   12.094247    7.634494
 593 Q     0.6645    0     0.000    3.193637    9.732090    9.070685
 594 Q    -1.3290    0     0.000    4.176295   10.828131    8.503768
 595 Q     0.6645    0     0.000   30.349002   13.039110   29.271858
 596 Q     0.6645    0     0.000   30.745844   13.322569   26.342782
 597 Q    -1.3290    0     0.000   30.821433   12.642268   27.778974
 598 Q     0.6645    0     0.000    6.803014   24.471953   25.265638
 599 Q     0.6645    0     0.000    9.070685   22.714508   25.322330
 600 Q    -1.3290    0     0.000    7.521110   23.092453   25.473508
 601 Q     0.6645    0     0.000   31.539529   39.740941   24.453056
 602 Q     0.6645    0     0.000   28.988399   38.607105   23.583782
 603 Q    -1.3290    0     0.000   30.349002   39.476379   23.470399
 604 Q     0.6645    0     0.000   14.872145    6.462863    7.917953
 605 Q     0.6645    0     0.000   17.385480    7.256548    7.143165
 606 Q    -1.3290    0     0.000   16.365028    6.179404    7.445521
 607 Q     0.6645    0     0.000   33.750509   27.967947   13.076905
 608 Q     0.6645    0     0.000   31.766296   26.493960   14.891042
 609 Q    -1.3290    0     0.000   32.635570   26.871906   13.492645
 610 Q     0.6645    0     0.000   27.571104   31.936372   33.051310
 611 Q     0.6645    0     0.000   30.575769   31.085995   33.410358
 612 Q    -1.3290    0     0.000   29.045091   31.539529   33.826098

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.124633273561     0.00000000     0.00000000
 H      1   2   0     1.094577544078   104.15329088     0.00000000
 C      1   2   3     1.554895494881   120.26733121   233.42796570
 H      4   1   2     1.098225841983   110.10563199   272.34558383
 H      4   1   2     1.053802638068   104.72907298    33.06010375
 C      4   1   2     1.585370619130   120.85062763   148.42918533
 H      7   4   1     1.097087052152   116.30627983   194.68646884
 H      7   4   1     1.097998178505   108.82159792    83.66610746
 C      7   4   1     1.493184516394   113.67591613   320.80311269
 H     10   7   4     1.099317970380   105.55551184    50.32581854
 H     10   7   4     1.078007421125   111.67824013   293.77661940
 O     10   7   4     1.440104162899   114.58986816   174.35871103
 H     13  10   7     0.974114982946   111.38425154   171.03132487
 O      1   2   3     1.428040615669   109.21635566   109.98281391
 H     15   1   2     1.028591269650   108.36516686    65.88517632
 O     13  10   7     3.258634683422   100.03730011    80.64106660
 H     17  13  10     1.007869039112    23.92854337   164.58254342
 H     17  13  10     0.946202938063    85.28775821   341.72461939
 O     16  15   1     2.562088991429   166.32162978   118.46911053
 H     20  16  15     1.010494928241   107.45311692   109.97653002
 H     20  16  15     0.958227530391    57.20356592   208.53076208
 O     15   1   2     3.187569607083   142.22734431   295.91694382
 H     23  15   1     0.988382517045    46.90199344   211.77260011
 H     23  15   1     0.962600644089   142.41141317   181.26775700
 O      2   1   3     2.726719640887   123.93695602   311.78614995
 H     26   2   1     0.978263768112    85.63542140    15.06261297
 H     26   2   1     0.945039681707   145.00625280   137.34688306
 O     27  26   2     2.154622936850   157.99213234    74.93746430
 H     29  27  26     1.027910501941    83.28951897   170.81548689
 H     29  27  26     0.945357075395   115.12961437    66.53808566
 O     13  10   7     3.555994938129   136.42943249   289.18584939
 H     32  13  10     0.943345111823   123.17719240   189.27147695
 H     32  13  10     0.993277403347    42.84771590   104.51430185
 O     26   2   1     2.811156345705    66.25937556   234.14979900
 H     35  26   2     0.921357693841     3.51789285   302.84436586
 H     35  26   2     0.967574286554   101.38434648   189.48487475
 O     25  23  15     1.914105535230   168.74749285    74.36442003
 H     38  25  23     0.959218431850   129.20666734   358.20493220
 H     38  25  23     0.991766101457   117.27707317   216.38844148
 O     20  16  15     2.840510517495   132.64964510   289.99549557
 H     41  20  16     0.941912947145    11.50020478   169.01367252
 H     41  20  16     0.957183368013   117.98230970   116.01355960
 O     20  16  15     3.149110985659   107.40705803    23.32879564
 H     44  20  16     0.930268778365    23.43347433    55.49214291
 H     44  20  16     0.995087935813   132.13260425    58.27568653
 O     14  13  10     2.035927307150   138.23692723    52.64106949
 H     47  14  13     0.966488489326    66.88422996    76.11442520
 H     47  14  13     0.995690715032    78.15798382   178.97674305
 O      9   7   4     2.489678694129   154.52124947   212.49433445
 H     50   9   7     0.957601169590    71.12940623   111.92305764
 H     50   9   7     0.927469676054    91.59816566   209.43927809
 O     28  26   2     1.784404662626   162.18806473    16.50354300
 H     53  28  26     1.008662480714   105.87389270   161.62756801
 H     53  28  26     0.949526197638   110.89149032   278.12681378
 O     51  50   9     2.067389658482   174.77230646   196.66806007
 H     56  51  50     0.948103369892    95.21030731   165.32762107
 H     56  51  50     0.956504051220   106.92562423    50.25190273
 O     49  47  14     2.128497122385   160.46249511     4.98035273
 H     59  49  47     0.944298681562   135.24077358    58.61902936
 H     59  49  47     0.975089739460   102.76550642   277.98279660
 O      6   4   1     2.647829299634   146.26697110    29.96480316
 H     62   6   4     0.951525091629    96.71948334   306.62000423
 H     62   6   4     0.964157663456   113.05103427    56.24890663
 O     19  17  13     2.187372853448   127.32389959   101.63664355
 H     65  19  17     0.944722181385   119.92543660   267.90545494
 H     65  19  17     0.971287804927   129.75589271   127.34712558
 O     22  20  16     1.958290070444   164.07822492   164.38910089
 H     68  22  20     0.981682229645   132.35193250   258.47717797
 H     68  22  20     0.982751240142   105.89573424   126.03924025
 O     58  56  51     2.351382572020   142.84295785    68.63747317
 H     71  58  56     0.971853898485   110.34498575   292.69047048
 H     71  58  56     0.966747123089   115.45994707    46.06214505
 O     35  26   2     2.687340692953    92.19163566    98.38423455
 H     74  35  26     0.950683964312    16.42909182   291.73235268
 H     74  35  26     1.007025322422   122.05048954   321.05368707
 O     63  62   6     2.390376539376   120.61708238    96.96763892
 H     77  63  62     0.967677632272   131.98749156     1.75890683
 H     77  63  62     0.989848473252    96.85470545   241.75515647
 O     34  32  13     1.945918806117   158.57732082   120.64018200
 H     80  34  32     0.971648084442    95.52069602   127.41155079
 H     80  34  32     0.973139250056    71.03878375   225.24681080
 O     17  13  10     2.705900959015   131.02472770   187.46448173
 H     83  17  13     0.960468635615    12.78484992    58.31268113
 H     83  17  13     0.978825827203   118.83763927    92.41117633
 O     21  20  16     2.106062677130   146.05640569   231.46287201
 H     86  21  20     0.979846926821    92.13004369    89.51988216
 H     86  21  20     0.965505049184    95.07287353   191.34705766
 O     30  29  27     1.708595914779   153.82659591   329.66754949
 H     89  30  29     0.964831591523   105.59941211   333.70656623
 H     89  30  29     0.975294827219   112.59315234    94.96594040
 O     60  59  49     2.251332938506   126.22382528    23.65069929
 H     92  60  59     0.988433103452   111.50630271   151.49004221
 H     92  60  59     0.942019108086    90.11616945   249.43843887
 O     63  62   6     2.078316626503   152.11803764   284.69054606
 H     95  63  62     0.970824391947   105.62965397   127.45703360
 H     95  63  62     0.985241087247   159.58243989   283.91946168
 Q     88  86  21     3.548999859115    84.20633978    88.31901583
 Q     98  88  86     1.537985695642    78.66183593   265.28647118
 Q     99  98  88     0.840595027347    26.78580192   251.68523971
 Q     67  65  19     2.186138147510   167.47048869    76.32989724
 Q    101  67  65     1.571018777736    69.62773134   224.99705034
 Q    102 101  67     0.849764673307    23.09543329   310.63384769
 Q     52  50   9     6.665763272124   114.70023654   183.41498064
 Q    104  52  50     1.547740288291    66.04406173    43.79680678
 Q    104  52  50     0.832586331860    74.12603269    70.18541446
 Q    100  99  98     3.696336023686   111.97318772   225.38007244
 Q    107 100  99     1.522268044728    15.35337014   306.02569918
 Q    107 100  99     0.836062198643    34.46241225   345.96459392
 Q     48  47  14     7.244818838315   108.83617547   140.68666509
 Q    110  48  47     1.564896162689    74.98028629    56.86349812
 Q    111 110  48     0.846994687114    24.37630019   152.00205474
 Q    103 102 101     3.657786215732   103.15317575   259.64527740
 Q    113 103 102     1.562689988449    27.02605799    36.45075578
 Q    114 113 103     0.849058301885    23.62627579   271.52388243
 Q     32  13  10     1.694756619695    67.90957140   284.44412478
 Q    116  32  13     1.599812489012   149.95993857   223.71714676
 Q    117 116  32     0.868619594529    25.34230722   183.54939498
 Q     85  83  17     5.078356033206   117.67853545    89.12146183
 Q    119  85  83     1.573213272255   136.14318936   247.11612086
 Q    120 119  85     0.849529281426    24.27728364   141.57789885
 Q     43  41  20     2.884042302048   145.38482954    39.71688766
 Q    122  43  41     1.535610627731    52.04629293   331.72385400
 Q    123 122  43     0.826075057123    23.30872877    78.74559292
 Q     33  32  13     3.181210461444    92.37768127   191.11404935
 Q    125  33  32     1.485328246550    70.69521232    84.40650322
 Q    125  33  32     0.803367910736    92.58578548   100.72604056
 Q     55  53  28     3.037992758385   110.52487518   292.40680259
 Q    128  55  53     1.523712571320    89.61258138   173.88837608
 Q    128  55  53     0.827828484651    74.36727016   153.76064159
 Q    120 119  85     5.351831462219   114.55505521   329.84596005
 Q    131 120 119     1.549645120665   156.73881345   197.79292308
 Q    131 120 119     0.835463942968   133.46796640   187.17993674
 Q     55  53  28     3.806139776729   122.12826174   203.23985572
 Q    134  55  53     1.639207125412    64.96085162   289.95969412
 Q    134  55  53     0.888200427831    87.14981030   296.28572414
 Q     38  25  23     2.360423690781    93.56831255   123.38594239
 Q    137  38  25     1.496996993985   105.30995433    47.60512493
 Q    137  38  25     0.831925477432   127.83089529    63.53128871
 Q     99  98  88     2.556677531485   126.30045496   147.34729343
 Q    140  99  98     1.591131672741   107.29374328    48.04231816
 Q    141 140  99     0.837735041645    22.99823540   273.38723670
 Q     37  35  26     5.058428609756   140.41094290   186.48175096
 Q    143  37  35     1.610869330517    65.35475542   224.46830958
 Q    143  37  35     0.859360227146    67.80396561   200.42785341
 Q    137  38  25     2.846102598291    89.61620627   232.54248740
 Q    146 137  38     1.455094498649    53.69712853   147.25992241
 Q    147 146 137     0.807589004383    27.27132450   312.33130877
 Q     39  38  25     2.419855367579   157.85213159    90.97182187
 Q    149  39  38     1.453409783922    64.20589551   227.86376298
 Q    150 149  39     0.804549563420    27.52306378   328.28747639
 Q     64  62   6     4.240483463003   128.69459092   192.78640414
 Q    152  64  62     1.553222456701    62.97040818   139.31112588
 Q    152  64  62     0.840238061504    40.20541016   130.52269641
 Q    152  64  62     4.659635178853    99.80268512   252.59737888
 Q    155 152  64     1.562081944073   115.82421659    50.36666050
 Q    156 155 152     0.840297566342    22.96279771   128.12868694
 Q    127 125  33     3.528299873877   110.77278332   107.38556470
 Q    158 127 125     1.584613517549    25.70978450   269.37872471
 Q    158 127 125     0.840297566342    49.18405915   270.21668902
 Q    125  33  32     2.857708872506    85.12860995   266.09869617
 Q    161 125  33     1.498866238195    82.77495860    53.35818444
 Q    162 161 125     0.830481787880    25.65152098   204.06495646
 Q    126 125  33     4.255279074279   133.01163714   152.36253559
 Q    164 126 125     1.464957337263    90.49908547   155.06102417
 Q    165 164 126     0.811603351398    26.90164149   283.82456262
 Q    142 141 140     1.983380951809   109.16978238   135.01367623
 Q    167 142 141     1.558621185535   136.25878388   169.50126427
 Q    168 167 142     0.820914124620    25.03340990   215.49792449
 Q     46  44  20     6.053057078865   135.63943432   129.26061389
 Q    170  46  44     1.492682149689    18.66872015    43.52859702
 Q    170  46  44     0.828975271043    42.54621777    71.13495920
 Q     80  34  32     3.162198602239    95.07755946    33.69124766
 Q    173  80  34     1.515585695367    30.19782992   264.99163667
 Q    174 173  80     0.816149496110    24.39609171   165.06744667
 Q    129 128  55     2.591871910415   166.15328431    64.25587718
 Q    176 129 130     1.486304141150    66.63138354   108.16974893
 Q    177 176 129     0.809258920247    25.75704294    70.63786526
 Q     81  80  34     2.815421815643   152.45892666   170.34686183
 Q    179  81  80     1.552675110897    51.86222296    49.09050302
 Q    179  81  80     0.840476055578    40.21374427    78.05862622
 Q     46  44  20     2.754813968311    89.35623294   239.24380602
 Q    182  46  44     1.533688364695    95.54290540   219.57596055
 Q    183 182  46     0.836301381082    24.24449900   307.00146395
 Q    142 141 140     2.103354463708    99.62785153   211.46098793
 Q    185 142 141     1.617838063590   131.38048584   324.11748305
 Q    186 185 142     0.874128137060    23.40882749   141.23943144
 Q     31  29  27     3.512278462765   145.81526027   118.61646643
 Q    188  31  29     1.500133327408    80.94974020   164.03353216
 Q    189 188  31     0.826801064344    25.31559161   319.44630802
 Q    180 179  81     2.674714938082   134.07886499   212.55448918
 Q    191 180 179     1.529509725370    67.99722838   222.88831688
 Q    192 191 180     0.839702328209    25.33577567     9.20622651
 Q     59  49  47     5.844766890133   101.78001701   156.38824398
 Q    194  59  49     1.577149327109    91.09960604    78.36474578
 Q    195 194  59     0.856621269874    23.64488107   351.51250363
 Q     88  86  21     5.075854607847   127.33225712   212.24839878
 Q    197  88  86     1.490872227926    65.36572375   143.60593774
 Q    198 197  88     0.814923309275    25.85835950   280.66302469
 Q    173  80  34     2.220202693449    75.67819773    78.95506095
 Q    200 173  80     1.543340532741    73.92308741   195.54268830
 Q    200 173  80     0.834925146345    57.73036703   175.31716829
 Q     60  59  49     3.040279592406   105.23252691   142.86847953
 Q    203  60  59     1.526990504227    66.10082251   142.62944797
 Q    203  60  59     0.849176071260    55.58638317   170.09208763
 Q    161 125  33     2.773697892706    88.55560167   281.47028318
 Q    206 161 125     1.524467120013   124.81300976   297.41096280
 Q    207 206 161     0.840595027347    25.77142886    96.26953774
 Q    121 120 119     2.274994505488   112.62190994   234.03493027
 Q    209 121 120     1.443918280236   131.58285162    59.01985987
 Q    210 209 121     0.812465383878    27.31775137   154.47055163
 Q    204 203  60     2.745942461160   118.75156785   269.55325361
 Q    212 204 203     1.509900658984    86.88500048   130.40448645
 Q    213 212 204     0.829517932296    26.73443603   271.46983660
 Q    111 110  48     1.982170527477   127.16984593   295.52320643
 Q    215 111 110     1.487581930517    74.19104803   144.66683673
 Q    215 111 110     0.803616824115    72.41308203   173.06782751
 Q     97  95  63     5.072366311693   121.01598905    35.73698501
 Q    218  97  95     1.424113759501    66.04699468    83.34380306
 Q    219 218  97     0.802807573457    28.72418423    23.64165393
 Q    143  37  35     2.522875343730    47.09456502     4.65274747
 Q    221 143  37     1.526237203059   108.56460307    59.78535253
 Q    221 143  37     0.825166649835    99.72345649    35.47554366
 Q    154 152  64     2.011268256598    96.74209187   305.50388197
 Q    224 154 152     1.545218431161   141.89775777   184.03826436
 Q    224 154 152     0.840773453434   162.28100543   218.54555235
 Q    179  81  80     2.754813968311   113.77672877   261.35152103
 Q    227 179  81     1.580316424011   144.08657431   260.51219445
 Q    227 179  81     0.851116913238   121.87085079   267.07313564
 Q    114 113 103     2.503777146633    92.31435152   141.21953585
 Q    230 114 113     1.348628933399   111.82585689   167.64599972
 Q    231 230 114     0.742563128629    30.09989423   309.00477645
 Q    187 186 185     1.941339743579    97.04729272   239.04240897
 Q    233 187 186     1.611241757155   129.42805948   176.31561596
 Q    233 187 186     0.836361166004   143.40570812   149.08371928
 Q     61  59  49     4.071596738382   106.78031302   271.62123554
 Q    236  61  59     1.550161281932    24.75141306   163.41363845
 Q    237 236  61     0.846463230152    24.36379208   265.39527674
 Q    189 188  31     3.384331544042   116.64229143   280.52483033
 Q    239 189 188     1.578638654031   127.27067243   223.66508951
 Q    240 239 189     0.848233458430    22.90188216    56.76102892
 Q     83  17  13     2.066155850850    84.73938382   194.68613408
 Q    242  83  17     1.586631652275   156.46792467    17.29978019
 Q    243 242  83     0.857962703152    22.82229618   179.95553868
 Q    238 237 236     2.259247662387   112.11358124   245.35346302
 Q    245 238 237     1.579208662590   117.76396577    68.37159948
 Q    245 238 237     0.854341851954   139.75145694    55.64447043
 Q     86  21  20     1.651786911196   130.10525665   336.92235652
 Q    248  86  21     1.485058921390   152.05621109    32.32385782
 Q    249 248  86     0.825166649835    26.87182590   161.06217111
 Q    202 200 173     2.192532781967   137.55281997   284.64658437
 Q    251 202 200     1.509470105699   123.32847621    77.41415725
 Q    252 251 202     0.837914076741    26.03101776   186.73126289
 Q     83  17  13     1.913478507849   126.74260733   260.14438875
 Q    254  83  17     1.517794452487   141.29121882   293.83530025
 Q    254  83  17     0.837914076741   163.89399663   325.02833688
 Q     92  60  59     3.059640501758    95.09726200    49.41022787
 Q    257  92  60     1.633829856503   143.71586532   197.50479910
 Q    257  92  60     0.877610391917   120.09894589   202.66196110
 Q    151 150 149     2.290196498120   101.27635219   222.72132278
 Q    260 151 150     1.581233695568   169.82658235   339.75618926
 Q    261 260 151     0.849352694703    22.67697364   132.44202000
 Q    234 233 187     2.172302925469   155.98772009    47.64981091
 Q    263 234 233     1.531143363634    74.03582652   307.39659095
 Q    264 263 234     0.836480723030    24.72052028   320.92448073
 Q    237 236  61     2.519563454252   156.25512751   164.39911354
 Q    266 237 236     1.630889327943    83.20052234   238.25224614
 Q    266 237 236     0.870689382042    60.45070596   235.69104411
 Q    108 107 100     2.799589255587    93.28219640   190.57830350
 Q    269 108 107     1.472311108428   132.21233852   210.52579838
 Q    269 108 107     0.816455755078   111.17365338   191.10370008
 Q    231 230 114     2.209366425019   102.42306209     7.02571347
 Q    272 231 230     1.505390314835   126.70050218   120.20640973
 Q    273 272 231     0.828673639016    26.16975528   158.58668977
 Q    184 183 182     1.961020142681    81.81807181   132.74532575
 Q    275 184 183     1.553512149936   142.95570832   276.32281599
 Q    276 275 184     0.847289796941    24.53768360   199.25993303
 Q    238 237 236     2.258605764626   126.88128531   136.87733681
 Q    278 238 237     1.588584275385   164.89375493   125.62345050
 Q    278 238 237     0.861452262171   142.05659173   126.31176214
 Q    175 174 173     2.091554445861    92.12849628   112.31118727
 Q    281 175 174     1.564640533797   137.90682059   194.57084990
 Q    281 175 174     0.857263086806   133.76364869   229.88793779
 Q    179  81  80     3.508432698514   117.09124230   152.82054832
 Q    284 179  81     1.461061258127    50.24253818   332.01491321
 Q    284 179  81     0.818840643837    67.82108419   358.80421337
 Q     69  68  22     2.857288924838   148.22690017   120.24611547
 Q    287  69  68     1.613505500455    52.88972251   122.78519857
 Q    287  69  68     0.861858457057    31.62860801   111.24091695
 Q    132 131 120     3.801526009381    99.88778617   153.71757950
 Q    290 132 131     1.464445287472    76.33292135    98.87038115
 Q    290 132 131     0.817985329942    60.40334659    75.09486301
 Q    216 215 111     2.844837429450   168.18696114   270.33595167
 Q    293 216 217     1.523187447427    51.42212579   329.82598218
 Q    293 216 217     0.827405583738    36.11133320   297.59762512
 Q    134  55  53     2.146182657651   103.72777546    80.39296771
 Q    296 134  55     1.447653273405    88.07990191    21.62367342
 Q    296 134  55     0.824439203338    66.65687646    43.08589035
 Q    176 129 130     2.843167247982    88.84453994    32.62289905
 Q    299 176 129     1.571846048441   114.51306288   205.52705918
 Q    299 176 129     0.850940655980    96.08352496   190.85720007
 Q     55  53  28     2.110876595161    85.40416754   151.98252158
 Q    302  55  53     1.529771224726   145.20557279    45.39092526
 Q    302  55  53     0.823528991597   164.59346411    84.34747703
 Q    113 103 102     4.604150301630   125.41848034   216.94601792
 Q    305 113 103     1.533623161014    52.94140194    31.03314919
 Q    305 113 103     0.856737999624    55.90471564   356.78486373
 Q    258 257  92     2.236671634371   158.87691798    96.51664375
 Q    308 258 257     1.660873264280    88.13496535   119.69508580
 Q    309 308 258     0.886848352313    21.30297773   358.06693193
 Q    244 243 242     2.235173371352   127.03375579   128.97857513
 Q    311 244 243     1.644810019425   131.72345452   116.06485475
 Q    311 244 243     0.872353139503   150.21055068   140.51400213
 Q    273 272 231     2.001924074484    98.19351623   356.17919861
 Q    314 273 272     1.463967212748    76.71644292   146.60975280
 Q    315 314 273     0.818657437516    27.77532442    70.50303551
 Q     40  38  25     2.804781631429   131.55497701   253.43021880
 Q    317  40  38     1.519506498834   143.49673140   109.42107956
 Q    317  40  38     0.837018518314   163.83174352    64.35086732
 Q    133 131 120     2.000924786193    95.47846655   250.81076154
 Q    320 133 131     1.475804865150   124.30286380   108.54481370
 Q    321 320 133     0.821035931004    26.11396659   173.53391032
 Q    268 266 237     1.908638258026    82.96964844    85.20766391
 Q    323 268 266     1.518716563418   141.01577388   249.63595067
 Q    324 323 268     0.815230028888    24.69191610   203.10838401
 Q    153 152  64     2.024870366221   150.30329101    34.61330212
 Q    326 153 152     1.575246012533   116.07079341   178.55995425
 Q    326 153 152     0.853814968245    96.37616656   194.34732964
 Q    303 302  55     2.814213922217   154.57978030   305.11171101
 Q    329 303 302     1.427235089255    59.82149027    96.37053081
 Q    330 329 303     0.811541742611    29.46974142     5.72739196
 Q    218  97  95     3.265424934063    74.43316462   266.08645865
 Q    332 218  97     1.575214271139   122.70585240   295.33683049
 Q    333 332 218     0.847407812095    25.59107163   303.83543169
 Q    113 103 102     2.717002024291    76.41122394   161.48859078
 Q    335 113 103     1.512382226820   102.18624325   179.40178370
 Q    335 113 103     0.817373843477    79.52387174   194.01522070
 Q     71  58  56     1.817195641641    96.95760541   190.90645956
 Q    338  71  58     1.503362896975   125.82460792   282.17101952
 Q    338  71  58     0.817373843477   151.19175285   287.56886126
 Q    301 299 176     1.880797703104    88.09867874    42.86854144
 Q    341 301 299     1.620462896829   144.27301064   349.61616934
 Q    342 341 301     0.870114934937    23.12465496   241.23669732
 Q    227 179  81     2.029236309551    63.75192350   156.18231378
 Q    344 227 179     1.425868156598   124.20610023   322.98420090
 Q    345 344 227     0.803305670340    29.56214572   346.93424870
 Q    295 293 216     2.288798811604    85.73920124   300.70436559
 Q    347 295 293     1.511952380202   126.28574280   153.58303119
 Q    348 347 295     0.813510909577    25.34490103   147.50154782
 Q     55  53  28     1.981438871124   163.56979553   351.70484773
 Q    350  55  53     1.592293942713    84.25723963   107.46603646
 Q    351 350  55     0.861510301738    23.62564087    81.28012387
 Q     90  89  30     2.484934606785   139.19164342   192.60296481
 Q    353  90  89     1.623021872927    70.82937859   282.47339767
 Q    353  90  89     0.873727646352    64.40660118   259.73615325
 Q    315 314 273     2.763584628702   136.76154895   280.70437604
 Q    356 315 314     1.544474020500    66.17720179   346.20706099
 Q    357 356 315     0.837018518314    23.42569570   333.44213077
 Q    105 104  52     2.593723192633    94.06823365   348.19307097
 Q    359 105 104     1.604057355583   102.14910254   133.54776778
 Q    360 359 105     0.845399313934    22.98573130    95.85789063
 Q    226 224 154     2.055164227014    79.35798444   118.98497051
 Q    362 226 224     1.550548290122   122.75457027    32.43289724
 Q    363 362 226     0.843148859929    24.61931007   229.97911517
 Q    163 162 161     2.114852240701   106.52282102   207.79706833
 Q    365 163 162     1.622744588652   143.21945848   279.34947782
 Q    366 365 163     0.863365507766    22.91058601   222.68490278
 Q    324 323 268     3.189310270262    91.39478039   120.70815859
 Q    368 324 323     1.565439235486   113.78282940   311.73223967
 Q    368 324 323     0.841902607194   113.83837265   285.93411047
 Q    198 197  88     2.856238785536   129.38668525   196.69181601
 Q    371 198 197     1.515552704461   138.01561411   144.79872033
 Q    372 371 198     0.834326075345    24.91350692   317.72478622
 Q    325 324 323     1.890211628363   110.58121476   128.95835862
 Q    374 325 324     1.525254077195   153.56495906     7.14018497
 Q    374 325 324     0.832466215531   178.24594053    43.28019582
 Q    339 338  71     3.168927263286   143.94488316   314.16056456
 Q    377 339 338     1.560064101247   110.26347583   311.37187800
 Q    378 377 339     0.839166252896    23.44198967   158.93066274
 Q     47  14  13     1.970609042910   168.19075935   311.36926633
 Q    380  47  48     1.595148895871   149.53385105   293.06501571
 Q    381 380  47     0.841546195999    23.33392424   229.29964993
 Q    178 177 176     2.133283853593   102.94718409   187.94755710
 Q    383 178 177     1.496763174320   138.86061243     1.09105390
 Q    384 383 178     0.836719785830    28.29851607   145.68710958
 Q    101  67  65     2.515332979945   149.27119724    43.46174805
 Q    386 101  67     1.562337991601    63.35113418    17.01382290
 Q    387 386 101     0.844570896965    24.86380628   297.86310234
 Q    241 240 239     1.886743225773    92.54986857   188.81537377
 Q    389 241 240     1.493519333655   122.88778385    45.37139835
 Q    389 241 240     0.811603351398   147.80247868    56.13264570
 Q    378 377 339     2.341324411524   109.93043412   347.69247989
 Q    392 378 377     1.447653273405    68.83444010   226.44555044
 Q    392 378 377     0.793662396741    63.27701366   194.66889939
 Q    322 321 320     1.913191051620   109.48284561   233.56886184
 Q    395 322 321     1.572513910908   144.44486030    45.24437119
 Q    395 322 321     0.850294066779   168.58563974    59.22955431
 Q    397 395 396     1.844857718091   112.89969555   248.63628696
 Q    398 397 395     1.547417202955   136.01601509    60.32724454
 Q    399 398 397     0.811233628494    24.80526448   164.31979565
 Q    152  64  62     2.612049004134   163.63121278   314.84349011
 Q    401 152  64     1.611738192139    64.50641599   316.57005697
 Q    402 401 152     0.850999412456    23.48206128   338.47129480
 Q    145 143  37     2.075524030215   115.13860915   297.41156445
 Q    404 145 143     1.581802768995   160.98374597   188.79552975
 Q    404 145 143     0.857612966320   173.74508666   335.83151761
 Q    340 338  71     2.059393114488   114.38220140   241.50185543
 Q    407 340 338     1.566492898165   135.20522493   151.07842725
 Q    407 340 338     0.857787852560   151.14515221   116.91246616
 Q    335 113 103     2.334116535223   122.87736979    67.24295746
 Q    410 335 113     1.502997005985    76.76801927   311.20078722
 Q    411 410 335     0.831685036537    25.60093378   318.03214543
 Q     87  86  21     2.541653005428   162.16898569   329.94883497
 Q    413  87  86     1.613102600581    53.28660357   151.11227651
 Q    414 413  87     0.866602561732    22.83063961   325.91187079
 Q    103 102 101     2.238883650394   108.20555575   204.72155007
 Q    416 103 102     1.559006093638   117.08065691   249.24502378
 Q    416 103 102     0.848587060943   137.04911038   233.29005959
 Q    220 219 218     2.282870999422   107.44738370   186.31461583
 Q    419 220 219     1.527121475194   154.56451356   250.50448682
 Q    419 220 219     0.819023809178   163.79058013   314.39766571
 Q     68  22  20     2.057765778703    91.00671207    24.35180645
 Q    422  68  22     1.605584005899   164.75157554   116.58375305
 Q    422  68  22     0.874242529279   169.55920759   343.92962438
 Q    418 416 103     2.093609323632   111.23232027   198.73315065
 Q    425 418 416     1.545088994201   145.18560503   343.16423774
 Q    425 418 416     0.838689453850   167.61106855    10.28565092
 Q     85  83  17     2.021014596682   156.54742095   223.42454834
 Q    428  85  83     1.576927392114    76.90435970   224.69426305
 Q    428  85  83     0.857729561109    76.74032911   200.38710832
 Q    359 105 104     2.158749638101    93.78481438    19.44334479
 Q    431 359 105     1.537465446766    81.95843745   280.77048223
 Q    431 359 105     0.846522297403    62.96958329   297.87508958
 Q    282 281 175     3.380576873849    79.73142236   309.43848473
 Q    434 282 281     1.504061168969    64.43723942   275.24930988
 Q    434 282 281     0.816210757096    63.01582957   247.20794197
 Q    198 197  88     2.523905703468   119.38806494     7.53471826
 Q    437 198 197     1.464547711753   145.96569386   239.98928583
 Q    437 198 197     0.797245257120   169.18014825   280.40112544
 Q    310 309 308     1.919322797239    79.91026278   233.79456188
 Q    440 310 309     1.550032257729   125.64921150   225.39580978
 Q    441 440 310     0.846167832052    23.95643749   157.70486417
 Q     43  41  20     2.265458011087   129.56477011   239.11235140
 Q    443  43  41     1.584771276872    84.90082064   211.44858984
 Q    443  43  41     0.842436941260    90.23116449   190.08211931
 Q    219 218  97     2.353847913524   155.73915800    69.15348826
 Q    446 219 218     1.576515144234    80.00136413   226.17593448
 Q    447 446 219     0.858020978765    24.33494988   262.16034406
 Q    364 363 362     2.038945806048    96.41911244   235.84323615
 Q    449 364 363     1.535024429773   144.75474020   144.67156926
 Q    449 364 363     0.842258867570   163.42960657   100.47843346
 Q    198 197  88     2.351935373262   123.44649737    90.70120846
 Q    452 198 197     1.594082808389    86.05713312   179.28768867
 Q    452 198 197     0.867525215772    62.57389387   185.82821848
 Q    452 198 197     3.383075523839    97.78358691   305.64387408
 Q    455 452 198     1.472209224261   106.19830245   273.48074381
 Q    455 452 198     0.840119039184   110.68187068   243.28794954
 Q    191 180 179     3.543515203862   133.03383685   280.03329351
 Q    458 191 180     1.514232478849    44.15911153   190.99218571
 Q    459 458 191     0.828552955459    25.09422390   274.48224837
 Q    168 167 142     2.229910312098    97.69533489   157.35885701
 Q    461 168 167     1.506552355546   106.14736409   217.19348257
 Q    461 168 167     0.823771813065   114.15545388   243.97212216
 Q    203  60  59     2.514458192136   154.07239348     5.63835919
 Q    464 203  60     1.603652081968    70.91121729   307.51598759
 Q    464 203  60     0.865390085453    47.73084377   311.66964333
 Q    359 105 104     2.078292568432   147.06706147   311.40317948
 Q    467 359 105     1.542530388680   109.99699029   204.61963614
 Q    467 359 105     0.844866853415   134.33950701   211.14385634
 Q    446 219 218     2.190365266343    82.43795718    20.05048542
 Q    470 446 219     1.515684663774    63.59509982   267.47226856
 Q    471 470 446     0.815352684426    25.86700225   287.48189247
 Q    356 315 314     2.161781672602   166.37334595   102.01549792
 Q    473 356 358     1.554638221581    87.64667090   162.75965441
 Q    473 356 358     0.848233458430    74.29671637   142.56666914
 Q    442 441 440     2.108530293830   100.39748810   219.73024220
 Q    476 442 441     1.477091737165   116.86484227   112.96398296
 Q    476 442 441     0.825772365728   133.66173336   139.30000637
 Q    297 296 134     2.464183434730   120.60009520   204.76024819
 Q    479 297 296     1.561089363233    56.68372439    62.43017411
 Q    480 479 297     0.853111950450    24.41394314    31.63286081
 Q    125  33  32     2.059465950192   141.25996318   231.29790854
 Q    482 125  33     1.570986950932    87.89569097   347.63584004
 Q    483 482 125     0.853404944912    25.62729208    98.66234757
 Q    156 155 152     2.454159734003   155.92783877   245.86434265
 Q    485 156 155     1.559583277674    76.44771755   136.70740420
 Q    486 485 156     0.855219270129    25.96064003    22.34944791
 Q     93  92  60     2.204381999564   131.39923103   313.90815307
 Q    488  93  92     1.470408106615    75.63811660   178.52986797
 Q    488  93  92     0.807589004383    67.93012986   204.57421638
 Q     89  30  29     1.832730203822   108.79726900   188.63862384
 Q    491  89  30     1.596527481755   139.64037394   192.13008361
 Q    492 491  89     0.819084855189    25.32675053   213.31119531
 Q    386 101  67     2.421301303019   152.94891435   225.11301254
 Q    494 386 101     1.341976154781    83.16862767   250.38091899
 Q    495 494 386     0.775177399051    32.03102621    40.76984151
 Q    405 404 145     2.578003103179   128.51530253   311.53122631
 Q    497 405 404     1.525975098093    64.37111658   142.36268047
 Q    497 405 404     0.836241591886    50.15743357   116.76289640
 Q    229 227 179     2.120235835939   116.30168762    21.15402808
 Q    500 229 227     1.418802311811   126.16325156   301.64480875
 Q    500 229 227     0.795172937165   154.05233424   306.37772714
 Q    490 488  93     2.072703548509   114.70886925    83.01493255
 Q    503 490 488     1.533655763201   150.84966771   307.99068201
 Q    503 490 488     0.829337084665   174.76506051   274.44094866
 Q    223 221 143     1.936465853043   117.63221191   301.51849492
 Q    506 223 221     1.518255577958   139.70653614   125.52823829
 Q    507 506 223     0.823286098510    26.31768777   157.13236691
 Q    264 263 234     2.334523505986   138.97796740   164.26905068
 Q    509 264 263     1.510430402236    93.06274902   192.22753935
 Q    510 509 264     0.828190799273    25.18605313    13.31776767
 Q    292 290 132     2.178485712599   126.05505162   259.26752434
 Q    512 292 290     1.571814238388   167.05116486   264.55142640
 Q    512 292 290     0.832105762509   154.87377045   200.04312719
 Q    322 321 320     1.998149143583   104.32830207   158.57408131
 Q    515 322 321     1.541200830521   128.60076508   324.10331512
 Q    516 515 322     0.826256618733    24.76658697   183.17319246
 Q    307 305 113     2.026351400917    92.15893897   274.92252509
 Q    518 307 305     1.625238444044   135.19673392    32.42632450
 Q    518 307 305     0.858487041253   151.81308324    59.68719880
 Q    162 161 125     2.434460925955   115.82566872    84.99731214
 Q    521 162 161     1.669401090212   105.55294930    63.04464527
 Q    521 162 161     0.893812060782   105.24882882    40.77902917
 Q    165 164 126     2.271519315348   148.81404271   187.93612678
 Q    524 165 164     1.582592809285    89.23494765   225.13079717
 Q    525 524 165     0.851469318296    22.77118437    22.26886682
 Q    314 273 272     2.267906523647   117.97736505    41.87701204
 Q    527 314 273     1.562465999630    85.27649640   251.39254955
 Q    527 314 273     0.850999412456    63.27606757   260.56462908
 Q    257  92  60     2.170368632283    62.13328937    16.15220669
 Q    530 257  92     1.535610627731    80.56409315   171.72911823
 Q    531 530 257     0.834865258590    24.93773920    39.80593040
 Q     33  32  13     2.452039967048   172.53216711   203.56331777
 Q    533  33  32     1.500599880048    66.08690145   118.22408635
 Q    534 533  33     0.831985576798    26.25263535    56.09602058
 Q    514 512 292     2.334866163188    89.32760120   241.47727818
 Q    536 514 512     1.556566734837   124.66979908   313.19913060
 Q    536 514 512     0.847407812095   139.95122835   338.14257851
 Q    497 405 404     2.441904994057   157.77890134   192.11733608
 Q    539 497 405     1.612482558045    65.98148067    62.15399422
 Q    539 497 405     0.863481325797    53.18183680    82.92138403
 Q    509 264 263     2.085785223843   108.07795035    51.42580279
 Q    542 509 264     1.439618004889    66.03178464   288.23525335
 Q    542 509 264     0.806597793203    53.87293202   260.04696902
 Q     92  60  59     2.054604584829   127.80059193   346.55656527
 Q    545  92  60     1.602029962267   147.42378154   137.42779816
 Q    545  92  60     0.870689382042   160.85695283   187.65025696
 Q    489 488  93     2.442334948364   130.11052285   243.06844111
 Q    548 489 488     1.384232639407    78.85112875   299.09857268
 Q    549 548 489     0.786066154977    29.55691002    93.22614466
 Q    457 455 452     1.851728921846    94.88592459   308.61356793
 Q    551 457 455     1.587230292050   133.82993348    14.89600954
 Q    551 457 455     0.869770084563   158.25762171    24.19315900
 Q    171 170  46     2.001849145166   124.65854095   224.72062819
 Q    554 171 170     1.514265498517    87.04254002   100.22558484
 Q    555 554 171     0.843326745692    26.32344634    78.06021908
 Q    284 179  81     2.638048521161   137.88712206   158.65197241
 Q    557 284 179     1.438540927468    72.88681942    58.65805504
 Q    558 557 284     0.810493676718    28.14136065    36.30602518
 Q     32  13  10     1.925460983765   103.13552468   359.70013416
 Q    560  32  13     1.523088966541   138.18478998   122.49217891
 Q    560  32  13     0.847643793111   146.15875416   164.62209670
 Q    508 507 506     2.043575298344    97.54797368   138.27245790
 Q    563 508 507     1.554927651050   160.85702363    12.45921525
 Q    563 508 507     0.830240928888   175.53039578   239.76824284
 Q    106 104  52     2.013355408268    86.78538746    63.82419043
 Q    566 106 104     1.547287949930   130.77176486   126.22038517
 Q    567 566 106     0.831203946093    26.50855396   158.63149734
 Q    184 183 182     2.124852936088   121.65179729   188.97957805
 Q    569 184 183     1.563425725770   116.54450114   159.85632237
 Q    569 184 183     0.854049178912   139.80084472   170.92837345
 Q    414 413  87     2.310151510183   110.74556747   109.68832365
 Q    572 414 413     1.544085489861    83.27044890   164.17823491
 Q    573 572 414     0.846817571854    24.46064146   326.12078620
 Q    557 284 179     2.316937634033   106.07072303   258.63394212
 Q    575 557 284     1.592827674295    95.89759566   225.56666443
 Q    576 575 557     0.850000000000    24.55095129   313.19469740
 Q    261 260 262     2.517101507687   141.69747727   110.00591702
 Q    578 261 260     1.604182034558    56.04720705    93.59438425
 Q    579 578 261     0.846286003665    23.91960222   301.68927391
 Q    379 378 377     2.098975940786   103.95914546   185.89589985
 Q    581 379 378     1.476685477683   132.16466894     9.26214923
 Q    581 379 378     0.823953882205   159.00097800    22.64795713
 Q    321 320 133     2.245595689344   172.56534545   236.52246568
 Q    584 321 322     1.465912684985    88.85639204   307.17129406
 Q    584 321 322     0.803367910736    75.33904850   283.77642075
 Q    105 104  52     2.903256791949   146.17895676   263.16410508
 Q    587 105 104     1.514892735477    52.08516703    89.58052872
 Q    587 105 104     0.827888881433    34.96642931    61.08406374
 Q    448 447 446     1.973955419963    96.18917971   152.11016848
 Q    590 448 447     1.499399879952   127.89191174    74.21433376
 Q    591 590 448     0.809567785920    26.86059599   192.22453286
 Q    236  61  59     2.292182366218   144.94954637   317.05870646
 Q    593 236  61     1.491375204300    78.67338112   262.44921270
 Q    594 593 236     0.834745470188    27.54545297   338.74429697
 Q    445 443  43     2.079663434309   100.04552932   269.06027364
 Q    596 445 443     1.571337010320   141.94016052    60.67901659
 Q    597 596 445     0.841902607194    22.34238802   168.09253819
 Q    416 103 102     2.145926373387    95.49893432   332.91609828
 Q    599 416 103     1.518486088181    84.04971749   319.18714469
 Q    599 416 103     0.830301150186   108.21667309   327.36062064
 Q    144 143  37     2.158101017098   109.31909776   122.98973963
 Q    602 144 143     1.547287949930    80.90385778   226.39372763
 Q    602 144 143     0.828794305000    73.49652695   203.21715344
 Q    247 245 238     2.233271143413   115.76962039   239.71771730
 Q    605 247 245     1.453753761818   139.78468313   318.98873067
 Q    606 605 247     0.801311425103    28.55585978   208.58369575
 Q    354 353  90     2.136469049624   138.70412033   153.57234682
 Q    608 354 353     1.622498073959    71.80492472   196.06770214
 Q    608 354 353     0.856095789033    58.89088654   216.45643866
 Q    448 447 446     2.398603760524   138.60135360   217.12107739
 Q    611 448 447     1.663340013347   136.89109400    81.87342746
 Q    612 611 448     0.872983390449    21.16699576   188.84871221

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.125248888125     0.00000000     0.00000000
 H      1   2   0     2.068451790648   104.15329088     0.00000000
 C      1   2   3     2.938326652192   120.26733121   233.42796570
 H      4   1   2     2.075346074544   110.10563199   272.34558383
 H      4   1   2     1.991398385153   104.72907298    33.06010375
 C      4   1   2     2.995916290920   120.85062763   148.42918533
 H      7   4   1     2.073194073639   116.30627983   194.68646884
 H      7   4   1     2.074915852919   108.82159792    83.66610746
 C      7   4   1     2.821709803397   113.67591613   320.80311269
 H     10   7   4     2.077409898116   105.55551184    50.32581854
 H     10   7   4     2.037138796260   111.67824013   293.77661940
 O     10   7   4     2.721402472200   114.58986816   174.35871103
 H     13  10   7     1.840810540717   111.38425154   171.03132487
 O      1   2   3     2.698605671731   109.21635566   109.98281391
 H     15   1   2     1.943755803381   108.36516686    65.88517632
 O     13  10   7     6.157927122165   100.03730011    80.64106660
 H     17  13  10     1.904596462780    23.92854337   164.58254342
 H     17  13  10     1.788064420052    85.28775821   341.72461939
 O     16  15   1     4.841646524535   166.32162978   118.46911053
 H     20  16  15     1.909558674091   107.45311692   109.97653002
 H     20  16  15     1.810787606423    57.20356592   208.53076208
 O     15   1   2     6.023633590198   142.22734431   295.91694382
 H     23  15   1     1.867772272771    46.90199344   211.77260011
 H     23  15   1     1.819051593664   142.41141317   181.26775700
 O      2   1   3     5.152753365261   123.93695602   311.78614995
 H     26   2   1     1.848650608469    85.63542140    15.06261297
 H     26   2   1     1.785866184113   145.00625280   137.34688306
 O     27  26   2     4.071647272512   157.99213234    74.93746430
 H     29  27  26     1.942469338849    83.28951897   170.81548689
 H     29  27  26     1.786465971262   115.12961437    66.53808566
 O     13  10   7     6.719856566674   136.42943249   289.18584939
 H     32  13  10     1.782663911118   123.17719240   189.27147695
 H     32  13  10     1.877022267338    42.84771590   104.51430185
 O     26   2   1     5.312315613018    66.25937556   234.14979900
 H     35  26   2     1.741113712741     3.51789285   302.84436586
 H     35  26   2     1.828450415811   101.38434648   189.48487475
 O     25  23  15     3.617135253008   168.74749285    74.36442003
 H     38  25  23     1.812660138805   129.20666734   358.20493220
 H     38  25  23     1.874166320661   117.27707317   216.38844148
 O     20  16  15     5.367786958589   132.64964510   289.99549557
 H     41  20  16     1.779957512099    11.50020478   169.01367252
 H     41  20  16     1.808814425488   117.98230970   116.01355960
 O     20  16  15     5.950957328219   107.40705803    23.32879564
 H     44  20  16     1.757953222047    23.43347433    55.49214291
 H     44  20  16     1.880443677855   132.13260425    58.27568653
 O     14  13  10     3.847345039086   138.23692723    52.64106949
 H     47  14  13     1.826398556414    66.88422996    76.11442520
 H     47  14  13     1.881582765498    78.15798382   178.97674305
 O      9   7   4     4.704810893363   154.52124947   212.49433445
 H     50   9   7     1.809603956048    71.12940623   111.92305764
 H     50   9   7     1.752663685259    91.59816566   209.43927809
 O     28  26   2     3.372036124455   162.18806473    16.50354300
 H     53  28  26     1.906095850111   105.87389270   161.62756801
 H     53  28  26     1.794344470519   110.89149032   278.12681378
 O     51  50   9     3.906800266633   174.77230646   196.66806007
 H     56  51  50     1.791655715743    95.21030731   165.32762107
 H     56  51  50     1.807530702792   106.92562423    50.25190273
 O     49  47  14     4.022276638147   160.46249511     4.98035273
 H     59  49  47     1.784465896775   135.24077358    58.61902936
 H     59  49  47     1.842652563576   102.76550642   277.98279660
 O      6   4   1     5.003672225681   146.26697110    29.96480316
 H     62   6   4     1.798121832734    96.71948334   306.62000423
 H     62   6   4     1.821993933852   113.05103427    56.24890663
 O     19  17  13     4.133535645790   127.32389959   101.63664355
 H     65  19  17     1.785266195457   119.92543660   267.90545494
 H     65  19  17     1.835467948530   129.75589271   127.34712558
 O     22  20  16     3.700631923917   164.07822492   164.38910089
 H     68  22  20     1.855110564565   132.35193250   258.47717797
 H     68  22  20     1.857130701639   105.89573424   126.03924025
 O     58  56  51     4.443469097193   142.84295785    68.63747317
 H     71  58  56     1.836537710320   110.34498575   292.69047048
 H     71  58  56     1.826887303394   115.45994707    46.06214505
 O     35  26   2     5.078337938223    92.19163566    98.38423455
 H     74  35  26     1.796532332460    16.42909182   291.73235268
 H     74  35  26     1.903002069302   122.05048954   321.05368707
 O     63  62   6     4.517157016371   120.61708238    96.96763892
 H     77  63  62     1.828645710916   131.98749156     1.75890683
 H     77  63  62     1.870542528527    96.85470545   241.75515647
 O     34  32  13     3.677253622408   158.57732082   120.64018200
 H     80  34  32     1.836148778145    95.52069602   127.41155079
 H     80  34  32     1.838966672776    71.03878375   225.24681080
 O     17  13  10     5.113411758054   131.02472770   187.46448173
 H     83  17  13     1.815022681533    12.78484992    58.31268113
 H     83  17  13     1.849712746223   118.83763927    92.41117633
 O     21  20  16     3.979881680649   146.05640569   231.46287201
 H     86  21  20     1.851642344856    92.13004369    89.51988216
 H     86  21  20     1.824540123876    95.07287353   191.34705766
 O     30  29  27     3.228778352469   153.82659591   329.66754949
 H     89  30  29     1.823267473333   105.59941211   333.70656623
 H     89  30  29     1.843040123274   112.59315234    94.96594040
 O     60  59  49     4.254402690052   126.22382528    23.65069929
 H     92  60  59     1.867867867226   111.50630271   151.49004221
 H     92  60  59     1.780158127204    90.11616945   249.43843887
 O     63  62   6     3.927449243666   152.11803764   284.69054606
 H     95  63  62     1.834592224911   105.62965397   127.45703360
 H     95  63  62     1.861835830784   159.58243989   283.91946168
 Q     88  86  21     6.706637783053    84.20633978    88.31901583
 Q     98  88  86     2.906371762652    78.66183593   265.28647118
 Q     99  98  88     1.588494391221    26.78580192   251.68523971
 Q     67  65  19     4.131202389713   167.47048869    76.32989724
 Q    101  67  65     2.968795241169    69.62773134   224.99705034
 Q    102 101  67     1.605822510831    23.09543329   310.63384769
 Q     52  50   9    12.596467057866   114.70023654   183.41498064
 Q    104  52  50     2.924805271307    66.04406173    43.79680678
 Q    104  52  50     1.573360150061    74.12603269    70.18541446
 Q    100  99  98     6.985062783714   111.97318772   225.38007244
 Q    107 100  99     2.876669706956    15.35337014   306.02569918
 Q    107 100  99     1.579928586360    34.46241225   345.96459392
 Q     48  47  14    13.690723494288   108.83617547   140.68666509
 Q    110  48  47     2.957225175507    74.98028629    56.86349812
 Q    111 110  48     1.600587995533    24.37630019   152.00205474
 Q    103 102 101     6.912214204166   103.15317575   259.64527740
 Q    113 103 102     2.953056110390    27.02605799    36.45075578
 Q    114 113 103     1.604487662295    23.62627579   271.52388243
 Q     32  13  10     3.202625874874    67.90957140   284.44412478
 Q    116  32  13     3.023207469860   149.95993857   223.71714676
 Q    117 116  32     1.641453148218    25.34230722   183.54939498
 Q     85  83  17     9.596702113306   117.67853545    89.12146183
 Q    119  85  83     2.972942234812   136.14318936   247.11612086
 Q    120 119  85     1.605377684642    24.27728364   141.57789885
 Q     43  41  20     5.450050109514   145.38482954    39.71688766
 Q    122  43  41     2.901883534750    52.04629293   331.72385400
 Q    123 122  43     1.561055624025    23.30872877    78.74559292
 Q     33  32  13     6.011616546494    92.37768127   191.11404935
 Q    125  33  32     2.806863604957    70.69521232    84.40650322
 Q    125  33  32     1.518145336071    92.58578548   100.72604056
 Q     55  53  28     5.740974310184   110.52487518   292.40680259
 Q    128  55  53     2.879399466609    89.61258138   173.88837608
 Q    128  55  53     1.564369121850    74.36727016   153.76064159
 Q    120 119  85    10.113495778498   114.55505521   329.84596005
 Q    131 120 119     2.928404882824   156.73881345   197.79292308
 Q    131 120 119     1.578798046976   133.46796640   187.17993674
 Q     55  53  28     7.192561805442   122.12826174   203.23985572
 Q    134  55  53     3.097652543800    64.96085162   289.95969412
 Q    134  55  53     1.678455560633    87.14981030   296.28572414
 Q     38  25  23     4.460554335596    93.56831255   123.38594239
 Q    137  38  25     2.828914341935   105.30995433    47.60512493
 Q    137  38  25     1.572111316178   127.83089529    63.53128871
 Q     99  98  88     4.831420347256   126.30045496   147.34729343
 Q    140  99  98     3.006803104489   107.29374328    48.04231816
 Q    141 140  99     1.583089801498    22.99823540   273.38723670
 Q     37  35  26     9.559044740431   140.41094290   186.48175096
 Q    143  37  35     3.044101872210    65.35475542   224.46830958
 Q    143  37  35     1.623955479690    67.80396561   200.42785341
 Q    137  38  25     5.378354459812    89.61620627   232.54248740
 Q    146 137  38     2.749730101423    53.69712853   147.25992241
 Q    147 146 137     1.526122047050    27.27132450   312.33130877
 Q     39  38  25     4.572863928423   157.85213159    90.97182187
 Q    149  39  38     2.746546451974    64.20589551   227.86376298
 Q    150 149  39     1.520378336031    27.52306378   328.28747639
 Q     64  62   6     8.013352420497   128.69459092   192.78640414
 Q    152  64  62     2.935165068221    62.97040818   139.31112588
 Q    152  64  62     1.587819823539    40.20541016   130.52269641
 Q    152  64  62     8.805434372016    99.80268512   252.59737888
 Q    155 152  64     2.951907073042   115.82421659    50.36666050
 Q    156 155 152     1.587932271387    22.96279771   128.12868694
 Q    127 125  33     6.667520479976   110.77278332   107.38556470
 Q    158 127 125     2.994485576278    25.70978450   269.37872471
 Q    158 127 125     1.587932271387    49.18405915   270.21668902
 Q    125  33  32     5.400287139513    85.12860995   266.09869617
 Q    161 125  33     2.832446701569    82.77495860    53.35818444
 Q    162 161 125     1.569383138302    25.65152098   204.06495646
 Q    126 125  33     8.041312073794   133.01163714   152.36253559
 Q    164 126 125     2.768368165305    90.49908547   155.06102417
 Q    165 164 126     1.533708063514    26.90164149   283.82456262
 Q    142 141 140     3.748046818156   109.16978238   135.01367623
 Q    167 142 141     2.945367187190   136.25878388   169.50126427
 Q    168 167 142     1.551302874999    25.03340990   215.49792449
 Q     46  44  20    11.438620152049   135.63943432   129.26061389
 Q    170  46  44     2.820760467905    18.66872015    43.52859702
 Q    170  46  44     1.566536234063    42.54621777    71.13495920
 Q     80  34  32     5.975689339300    95.07755946    33.69124766
 Q    173  80  34     2.864041896732    30.19782992   264.99163667
 Q    174 173  80     1.542299031985    24.39609171   165.06744667
 Q    129 128  55     4.897928084888   166.15328431    64.25587718
 Q    176 129 130     2.808707778487    66.63138354   108.16974893
 Q    177 176 129     1.529277730700    25.75704294    70.63786526
 Q     81  80  34     5.320376183033   152.45892666   170.34686183
 Q    179  81  80     2.934130734552    51.86222296    49.09050302
 Q    179  81  80     1.588269567161    40.21374427    78.05862622
 Q     46  44  20     5.205843950008    89.35623294   239.24380602
 Q    182  46  44     2.898250984055    95.54290540   219.57596055
 Q    183 182  46     1.580380575665    24.24449900   307.00146395
 Q    142 141 140     3.974763898969    99.62785153   211.46098793
 Q    185 142 141     3.057270869218   131.38048584   324.11748305
 Q    186 185 142     1.651862784998    23.40882749   141.23943144
 Q     31  29  27     6.637244400695   145.81526027   118.61646643
 Q    188  31  29     2.834841153169    80.94974020   164.03353216
 Q    189 188  31     1.562427578844    25.31559161   319.44630802
 Q    180 179  81     5.054478719283   134.07886499   212.55448918
 Q    191 180 179     2.890354500118    67.99722838   222.88831688
 Q    192 191 180     1.586807434332    25.33577567     9.20622651
 Q     59  49  47    11.045008738963   101.78001701   156.38824398
 Q    194  59  49     2.980380300534    91.09960604    78.36474578
 Q    195 194  59     1.618779600553    23.64488107   351.51250363
 Q     88  86  21     9.591975104433   127.33225712   212.24839878
 Q    197  88  86     2.817340211449    65.36572375   143.60593774
 Q    198 197  88     1.539981874679    25.85835950   280.66302469
 Q    173  80  34     4.195575052414    75.67819773    78.95506095
 Q    200 173  80     2.916490938260    73.92308741   195.54268830
 Q    200 173  80     1.577779868917    57.73036703   175.31716829
 Q     60  59  49     5.745295800197   105.23252691   142.86847953
 Q    203  60  59     2.885593862088    66.10082251   142.62944797
 Q    203  60  59     1.604710214160    55.58638317   170.09208763
 Q    161 125  33     5.241529395448    88.55560167   281.47028318
 Q    206 161 125     2.880825356992   124.81300976   297.41096280
 Q    207 206 161     1.588494391221    25.77142886    96.26953774
 Q    121 120 119     4.299116571548   112.62190994   234.03493027
 Q    209 121 120     2.728610109409   131.58285162    59.01985987
 Q    210 209 121     1.535337068821    27.31775137   154.47055163
 Q    204 203  60     5.189079231098   118.75156785   269.55325361
 Q    212 204 203     2.853298734907    86.88500048   130.40448645
 Q    213 212 204     1.567561715215    26.73443603   271.46983660
 Q    111 110  48     3.745759447662   127.16984593   295.52320643
 Q    215 111 110     2.811122450447    74.19104803   144.66683673
 Q    215 111 110     1.518615714188    72.41308203   173.06782751
 Q     97  95  63     9.585383180028   121.01598905    35.73698501
 Q    218  97  95     2.691184989006    66.04699468    83.34380306
 Q    219 218  97     1.517086452072    28.72418423    23.64165393
 Q    143  37  35     4.767543469672    47.09456502     4.65274747
 Q    221 143  37     2.884170329183   108.56460307    59.78535253
 Q    221 143  37     1.559338983034    99.72345649    35.47554366
 Q    154 152  64     3.800746186820    96.74209187   305.50388197
 Q    224 154 152     2.920039651982   141.89775777   184.03826436
 Q    224 154 152     1.588831567662   162.28100543   218.54555235
 Q    179  81  80     5.205843950008   113.77672877   261.35152103
 Q    227 179  81     2.986365246319   144.08657431   260.51219445
 Q    227 179  81     1.608377873968   121.87085079   267.07313564
 Q    114 113 103     4.731453107507    92.31435152   141.21953585
 Q    230 114 113     2.548539340406   111.82585689   167.64599972
 Q    231 230 114     1.403240950257    30.09989423   309.00477645
 Q    187 186 185     3.668600448262    97.04729272   239.04240897
 Q    233 187 186     3.044805656561   129.42805948   176.31561596
 Q    233 187 186     1.580493552795   143.40570812   149.08371928
 Q     61  59  49     7.694202763308   106.78031302   271.62123554
 Q    236  61  59     2.929380286259    24.75141306   163.41363845
 Q    237 236  61     1.599583687422    24.36379208   265.39527674
 Q    189 188  31     6.395459764631   116.64229143   280.52483033
 Q    239 189 188     2.983194720540   127.27067243   223.66508951
 Q    240 239 189     1.602928934061    22.90188216    56.76102892
 Q     83  17  13     3.904468708105    84.73938382   194.68613408
 Q    242  83  17     2.998299298210   156.46792467    17.29978019
 Q    243 242  83     1.621314542076    22.82229618   179.95553868
 Q    238 237 236     4.269359350613   112.11358124   245.35346302
 Q    245 238 237     2.984271880612   117.76396577    68.37159948
 Q    245 238 237     1.614472124940   139.75145694    55.64447043
 Q     86  21  20     3.121424893757   130.10525665   336.92235652
 Q    248  86  21     2.806354654164   152.05621109    32.32385782
 Q    249 248  86     1.559338983034    26.87182590   161.06217111
 Q    202 200 173     4.143286497562   137.55281997   284.64658437
 Q    251 202 200     2.852485107113   123.32847621    77.41415725
 Q    252 251 202     1.583428128797    26.03101776   186.73126289
 Q     83  17  13     3.615950342979   126.74260733   260.14438875
 Q    254  83  17     2.868215842785   141.29121882   293.83530025
 Q    254  83  17     1.583428128797   163.89399663   325.02833688
 Q     92  60  59     5.781882616577    95.09726200    49.41022787
 Q    257  92  60     3.087490978214   143.71586532   197.50479910
 Q    257  92  60     1.658443293006   120.09894589   202.66196110
 Q    151 150 149     4.327844174312   101.27635219   222.72132278
 Q    260 151 150     2.988098638352   169.82658235   339.75618926
 Q    261 260 151     1.605043984098    22.67697364   132.44202000
 Q    234 233 187     4.105057609052   155.98772009    47.64981091
 Q    263 234 233     2.893441629039    74.03582652   307.39659095
 Q    264 263 234     1.580719482830    24.72052028   320.92448073
 Q    237 236  61     4.761284905572   156.25512751   164.39911354
 Q    266 237 236     3.081934184548    83.20052234   238.25224614
 Q    266 237 236     1.645364479772    60.45070596   235.69104411
 Q    108 107 100     5.290456980529    93.28219640   190.57830350
 Q    269 108 107     2.782264778859   132.21233852   210.52579838
 Q    269 108 107     1.542877777561   111.17365338   191.10370008
 Q    231 230 114     4.175097472766   102.42306209     7.02571347
 Q    272 231 230     2.844775419696   126.70050218   120.20640973
 Q    273 272 231     1.565966232140    26.16975528   158.58668977
 Q    184 183 182     3.705791012770    81.81807181   132.74532575
 Q    275 184 183     2.935712509099   142.95570832   276.32281599
 Q    276 275 184     1.601145672284    24.53768360   199.25993303
 Q    238 237 236     4.268146339638   126.88128531   136.87733681
 Q    278 238 237     3.001989221131   164.89375493   125.62345050
 Q    278 238 237     1.627908852951   142.05659173   126.31176214
 Q    175 174 173     3.952465096862    92.12849628   112.31118727
 Q    281 175 174     2.956742106908   137.90682059   194.57084990
 Q    281 175 174     1.619992458783   133.76364869   229.88793779
 Q    179  81  80     6.629976959485   117.09124230   152.82054832
 Q    284 179  81     2.761005642743    50.24253818   332.01491321
 Q    284 179  81     1.547384564176    67.82108419   358.80421337
 Q     69  68  22     5.399493553429   148.22690017   120.24611547
 Q    287  69  68     3.049083511436    52.88972251   122.78519857
 Q    287  69  68     1.628676450041    31.62860801   111.24091695
 Q    132 131 120     7.183843048709    99.88778617   153.71757950
 Q    290 132 131     2.767400531434    76.33292135    98.87038115
 Q    290 132 131     1.545768255155    60.40334659    75.09486301
 Q    216 215 111     5.375963637189   168.18696114   270.33595167
 Q    293 216 217     2.878407126264    51.42212579   329.82598218
 Q    293 216 217     1.563569954941    36.11133320   297.59762512
 Q    134  55  53     4.055697456331   103.72777546    80.39296771
 Q    296 134  55     2.735668223610    88.07990191    21.62367342
 Q    296 134  55     1.557964308376    66.65687646    43.08589035
 Q    176 129 130     5.372807451621    88.84453994    32.62289905
 Q    299 176 129     2.970358556240   114.51306288   205.52705918
 Q    299 176 129     1.608044796022    96.08352496   190.85720007
 Q     55  53  28     3.988978667359    85.40416754   151.98252158
 Q    302  55  53     2.890848662286   145.20557279    45.39092526
 Q    302  55  53     1.556244257462   164.59346411    84.34747703
 Q    113 103 102     8.700583149492   125.41848034   216.94601792
 Q    305 113 103     2.898127766956    52.94140194    31.03314919
 Q    305 113 103     1.619000187813    55.90471564   356.78486373
 Q    258 257  92     4.226696840471   158.87691798    96.51664375
 Q    308 258 257     3.138595612641    88.13496535   119.69508580
 Q    309 308 258     1.675900508191    21.30297773   358.06693193
 Q    244 243 242     4.223865533688   127.03375579   128.97857513
 Q    311 244 243     3.108240479042   131.72345452   116.06485475
 Q    311 244 243     1.648508525726   150.21055068   140.51400213
 Q    273 272 231     3.783088241679    98.19351623   356.17919861
 Q    314 273 272     2.766497101133    76.71644292   146.60975280
 Q    315 314 273     1.547038354403    27.77532442    70.50303551
 Q     40  38  25     5.300269148853   131.55497701   253.43021880
 Q    317  40  38     2.871451141511   143.49673140   109.42107956
 Q    317  40  38     1.581735768633   163.83174352    64.35086732
 Q    133 131 120     3.781199860479    95.47846655   250.81076154
 Q    320 133 131     2.788867022242   124.30286380   108.54481370
 Q    321 320 133     1.551533055707    26.11396659   173.53391032
 Q    268 266 237     3.606803596393    82.96964844    85.20766391
 Q    323 268 266     2.869958379910   141.01577388   249.63595067
 Q    324 323 268     1.540561490746    24.69191610   203.10838401
 Q    153 152  64     3.826450448851   150.30329101    34.61330212
 Q    326 153 152     2.976783557238   116.07079341   178.55995425
 Q    326 153 152     1.613476459027    96.37616656   194.34732964
 Q    303 302  55     5.318093595258   154.57978030   305.11171101
 Q    329 303 302     2.697083447414    59.82149027    96.37053081
 Q    330 329 303     1.533591639780    29.46974142     5.72739196
 Q    218  97  95     6.170758836257    74.43316462   266.08645865
 Q    332 218  97     2.976723574697   122.70585240   295.33683049
 Q    333 332 218     1.601368688605    25.59107163   303.83543169
 Q    113 103 102     5.134389731219    76.41122394   161.48859078
 Q    335 113 103     2.857988218499   102.18624325   179.40178370
 Q    335 113 103     1.544612713202    79.52387174   194.01522070
 Q     71  58  56     3.434002094457    96.95760541   190.90645956
 Q    338  71  58     2.840944155181   125.82460792   282.17101952
 Q    338  71  58     1.544612713202   151.19175285   287.56886126
 Q    301 299 176     3.554192572174    88.09867874    42.86854144
 Q    341 301 299     3.062231085188   144.27301064   349.61616934
 Q    342 341 301     1.644278932065    23.12465496   241.23669732
 Q    227 179  81     3.834700886060    63.75192350   156.18231378
 Q    344 227 179     2.694500319049   124.20610023   322.98420090
 Q    345 344 227     1.518027718768    29.56214572   346.93424870
 Q    295 293 216     4.325202929576    85.73920124   300.70436559
 Q    347 295 293     2.857175926113   126.28574280   153.58303119
 Q    348 347 295     1.537312826057    25.34490103   147.50154782
 Q     55  53  28     3.744376817530   163.56979553   351.70484773
 Q    350  55  53     3.008999476429    84.25723963   107.46603646
 Q    351 350  55     1.628018531836    23.62564087    81.28012387
 Q     90  89  30     4.695845867528   139.19164342   192.60296481
 Q    353  90  89     3.067066849196    70.82937859   282.47339767
 Q    353  90  89     1.651105967241    64.40660118   259.73615325
 Q    315 314 273     5.222418096162   136.76154895   280.70437604
 Q    356 315 314     2.918632919702    66.17720179   346.20706099
 Q    357 356 315     1.581735768633    23.42569570   333.44213077
 Q    105 104  52     4.901426501275    94.06823365   348.19307097
 Q    359 105 104     3.031229105154   102.14910254   133.54776778
 Q    360 359 105     1.597573177140    22.98573130    95.85789063
 Q    226 224 154     3.883697549289    79.35798444   118.98497051
 Q    362 226 224     2.930111625750   122.75457027    32.43289724
 Q    363 362 226     1.593320435394    24.61931007   229.97911517
 Q    163 162 161     3.996491548635   106.52282102   207.79706833
 Q    365 163 162     3.066542857855   143.21945848   279.34947782
 Q    366 365 163     1.631524363152    22.91058601   222.68490278
 Q    324 323 268     6.026922966898    91.39478039   120.70815859
 Q    368 324 323     2.958251434364   113.78282940   311.73223967
 Q    368 324 323     1.590965359031   113.83837265   285.93411047
 Q    198 197  88     5.397509077747   129.38668525   196.69181601
 Q    371 198 197     2.863979552956   138.01561411   144.79872033
 Q    372 371 198     1.576647788791    24.91350692   317.72478622
 Q    325 324 323     3.571982312760   110.58121476   128.95835862
 Q    374 325 324     2.882312490545   153.56495906     7.14018497
 Q    374 325 324     1.573133163095   178.24594053    43.28019582
 Q    339 338  71     5.988404665928   143.94488316   314.16056456
 Q    377 339 338     2.948093902719   110.26347583   311.37187800
 Q    378 377 339     1.585794398803    23.44198967   158.93066274
 Q     47  14  13     3.723911408129   168.19075935   311.36926633
 Q    380  47  48     3.014394556024   149.53385105   293.06501571
 Q    381 380  47     1.590291839481    23.33392424   229.29964993
 Q    178 177 176     4.031322249207   102.94718409   187.94755710
 Q    383 178 177     2.828472486803   138.86061243     1.09105390
 Q    384 383 178     1.581171246053    28.29851607   145.68710958
 Q    101  67  65     4.753290467716   149.27119724    43.46174805
 Q    386 101  67     2.952390932747    63.35113418    17.01382290
 Q    387 386 101     1.596007695944    24.86380628   297.86310234
 Q    241 240 239     3.565427981742    92.54986857   188.81537377
 Q    389 241 240     2.822342516324   122.88778385    45.37139835
 Q    389 241 240     1.533708063514   147.80247868    56.13264570
 Q    378 377 339     4.424461928445   109.93043412   347.69247989
 Q    392 378 377     2.735668223610    68.83444010   226.44555044
 Q    392 378 377     1.499804572631    63.27701366   194.66889939
 Q    322 321 320     3.615407129431   109.48284561   233.56886184
 Q    395 322 321     2.971620633398   144.44486030    45.24437119
 Q    395 322 321     1.606822919511   168.58563974    59.22955431
 Q    397 395 396     3.486275843243   112.89969555   248.63628696
 Q    398 397 395     2.924194728503   136.01601509    60.32724454
 Q    399 398 397     1.533009388481    24.80526448   164.31979565
 Q    152  64  62     4.936057266196   163.63121278   314.84349011
 Q    401 152  64     3.045743782724    64.50641599   316.57005697
 Q    402 401 152     1.608155829669    23.48206128   338.47129480
 Q    145 143  37     3.922172001479   115.13860915   297.41156445
 Q    404 145 143     2.989174031279   160.98374597   188.79552975
 Q    404 145 143     1.620653635244   173.74508666   335.83151761
 Q    340 338  71     3.891688988465   114.38220140   241.50185543
 Q    407 340 338     2.960242568264   135.20522493   151.07842725
 Q    407 340 338     1.620984122343   151.14515221   116.91246616
 Q    335 113 103     4.410841016228   122.87736979    67.24295746
 Q    410 335 113     2.840252721415    76.76801927   311.20078722
 Q    411 410 335     1.571656948736    25.60093378   318.03214543
 Q     87  86  21     4.803028107716   162.16898569   329.94883497
 Q    413  87  86     3.048322141014    53.28660357   151.11227651
 Q    414 413  87     1.637641508628    22.83063961   325.91187079
 Q    103 102 101     4.230876944958   108.20555575   204.72155007
 Q    416 103 102     2.946094558090   117.08065691   249.24502378
 Q    416 103 102     1.603597145972   137.04911038   233.29005959
 Q    220 219 218     4.314000987978   107.44738370   186.31461583
 Q    419 220 219     2.885841361347   154.56451356   250.50448682
 Q    419 220 219     1.547730696507   163.79058013   314.39766571
 Q     68  22  20     3.888613769503    91.00671207    24.35180645
 Q    422  68  22     3.034114056154   164.75157554   116.58375305
 Q    422  68  22     1.652078954964   169.55920759   343.92962438
 Q    418 416 103     3.956348253089   111.23232027   198.73315065
 Q    425 418 416     2.919795051575   145.18560503   343.16423774
 Q    425 418 416     1.584893379185   167.61106855    10.28565092
 Q     85  83  17     3.819164100385   156.54742095   223.42454834
 Q    428  85  83     2.979960904174    76.90435970   224.69426305
 Q    428  85  83     1.620873967464    76.74032911   200.38710832
 Q    359 105 104     4.079445607712    93.78481438    19.44334479
 Q    431 359 105     2.905388634755    81.95843745   280.77048223
 Q    431 359 105     1.599695308349    62.96958329   297.87508958
 Q    282 281 175     6.388364466242    79.73142236   309.43848473
 Q    434 282 281     2.842263698017    64.43723942   275.24930988
 Q    434 282 281     1.542414798473    63.01582957   247.20794197
 Q    198 197  88     4.769490567397   119.38806494     7.53471826
 Q    437 198 197     2.767594085274   145.96569386   239.98928583
 Q    437 198 197     1.506575197524   169.18014825   280.40112544
 Q    310 309 308     3.626994449373    79.91026278   233.79456188
 Q    440 310 309     2.929136465851   125.64921150   225.39580978
 Q    441 440 310     1.599025465913    23.95643749   157.70486417
 Q     43  41  20     4.281095208853   129.56477011   239.11235140
 Q    443  43  41     2.994783698194    84.90082064   211.44858984
 Q    443  43  41     1.591975104080    90.23116449   190.08211931
 Q    219 218  97     4.448127917462   155.73915800    69.15348826
 Q    446 219 218     2.979181868582    80.00136413   226.17593448
 Q    447 446 219     1.621424667024    24.33494988   262.16034406
 Q    364 363 362     3.853049175338    96.41911244   235.84323615
 Q    449 364 363     2.900775781150   144.75474020   144.67156926
 Q    449 364 363     1.591638593574   163.42960657   100.47843346
 Q    198 197  88     4.444513740147   123.44649737    90.70120846
 Q    452 198 197     3.012379942646    86.05713312   179.28768867
 Q    452 198 197     1.639385072080    62.57389387   185.82821848
 Q    452 198 197     6.393086230428    97.78358691   305.64387408
 Q    455 452 198     2.782072245686   106.19830245   273.48074381
 Q    455 452 198     1.587594903951   110.68187068   243.28794954
 Q    191 180 179     6.696273286685   133.03383685   280.03329351
 Q    458 191 180     2.861484688113    44.15911153   190.99218571
 Q    459 458 191     1.565738173269    25.09422390   274.48224837
 Q    168 167 142     4.213919793072    97.69533489   157.35885701
 Q    461 168 167     2.846971358395   106.14736409   217.19348257
 Q    461 168 167     1.556703123536   114.15545388   243.97212216
 Q    203  60  59     4.751637358332   154.07239348     5.63835919
 Q    464 203  60     3.030463249012    70.91121729   307.51598759
 Q    464 203  60     1.635350260516    47.73084377   311.66964333
 Q    359 105 104     3.927403780500   147.06706147   311.40317948
 Q    467 359 105     2.914959987856   109.99699029   204.61963614
 Q    467 359 105     1.596566972583   134.33950701   211.14385634
 Q    446 219 218     4.139190486641    82.43795718    20.05048542
 Q    470 446 219     2.864228919918    63.59509982   267.47226856
 Q    471 470 446     1.540793276122    25.86700225   287.48189247
 Q    356 315 314     4.085175322549   166.37334595   102.01549792
 Q    473 356 358     2.937840476114    87.64667090   162.75965441
 Q    473 356 358     1.602928934061    74.29671637   142.56666914
 Q    442 441 440     3.984544800416   100.39748810   219.73024220
 Q    476 442 441     2.791298857919   116.86484227   112.96398296
 Q    476 442 441     1.560483620186   133.66173336   139.30000637
 Q    297 296 134     4.656631835386   120.60009520   204.76024819
 Q    479 297 296     2.950031367088    56.68372439    62.43017411
 Q    480 479 297     1.612147947925    24.41394314    31.63286081
 Q    125  33  32     3.891826627999   141.25996318   231.29790854
 Q    482 125  33     2.968735097226    87.89569097   347.63584004
 Q    483 482 125     1.612701627218    25.62729208    98.66234757
 Q    156 155 152     4.637689786162   155.92783877   245.86434265
 Q    485 156 155     2.947185277847    76.44771755   136.70740420
 Q    486 485 156     1.616130204996    25.96064003    22.34944791
 Q     93  92  60     4.165678273721   131.39923103   313.90815307
 Q    488  93  92     2.778668626601    75.63811660   178.52986797
 Q    488  93  92     1.526122047050    67.93012986   204.57421638
 Q     89  30  29     3.463358162589   108.79726900   188.63862384
 Q    491  89  30     3.016999705797   139.64037394   192.13008361
 Q    492 491  89     1.547846056750    25.32675053   213.31119531
 Q    386 101  67     4.575596350412   152.94891435   225.11301254
 Q    494 386 101     2.535967410788    83.16862767   250.38091899
 Q    495 494 386     1.464872989412    32.03102621    40.76984151
 Q    405 404 145     4.871719837407   128.51530253   311.53122631
 Q    497 405 404     2.883675022579    64.37111658   142.36268047
 Q    497 405 404     1.580267590459    50.15743357   116.76289640
 Q    229 227 179     4.006665069250   116.30168762    21.15402808
 Q    500 229 227     2.681147807497   126.16325156   301.64480875
 Q    500 229 227     1.502659080348   154.05233424   306.37772714
 Q    490 488  93     3.916842063488   114.70886925    83.01493255
 Q    503 490 488     2.898189376160   150.84966771   307.99068201
 Q    503 490 488     1.567219962721   174.76506051   274.44094866
 Q    223 221 143     3.659390129941   117.63221191   301.51849492
 Q    506 223 221     2.869087243639   139.70653614   125.52823829
 Q    507 506 223     1.555785256049    26.31768777   157.13236691
 Q    264 263 234     4.411610079515   138.97796740   164.26905068
 Q    509 264 263     2.854299804575    93.06274902   192.22753935
 Q    510 509 264     1.565053797259    25.18605313    13.31776767
 Q    292 290 132     4.116741383473   126.05505162   259.26752434
 Q    512 292 290     2.970298443952   167.05116486   264.55142640
 Q    512 292 290     1.572452005599   154.87377045   200.04312719
 Q    322 321 320     3.775954656100   104.32830207   158.57408131
 Q    515 322 321     2.912447487058   128.60076508   324.10331512
 Q    516 515 322     1.561398725745    24.76658697   183.17319246
 Q    307 305 113     3.829249198822    92.15893897   274.92252509
 Q    518 307 305     3.071255561564   135.19673392    32.42632450
 Q    518 307 305     1.622305397489   151.81308324    59.68719880
 Q    162 161 125     4.600464433787   115.82566872    84.99731214
 Q    521 162 161     3.154710868170   105.55294930    63.04464527
 Q    521 162 161     1.689060010074   105.24882882    40.77902917
 Q    165 164 126     4.292549413920   148.81404271   187.93612678
 Q    524 165 164     2.990666991061    89.23494765   225.13079717
 Q    525 524 165     1.609043823017    22.77118437    22.26886682
 Q    314 273 272     4.285722227026   117.97736505    41.87701204
 Q    527 314 273     2.952632832864    85.27649640   251.39254955
 Q    527 314 273     1.608155829669    63.27606757   260.56462908
 Q    257  92  60     4.101402324669    62.13328937    16.15220669
 Q    530 257  92     2.901883534750    80.56409315   171.72911823
 Q    531 530 257     1.577666697460    24.93773920    39.80593040
 Q     33  32  13     4.633684007150   172.53216711   203.56331777
 Q    533  33  32     2.835722809886    66.08690145   118.22408635
 Q    534 533  33     1.572224887521    26.25263535    56.09602058
 Q    514 512 292     4.412257607785    89.32760120   241.47727818
 Q    536 514 512     2.941484838013   124.66979908   313.19913060
 Q    536 514 512     1.601368688605   139.95122835   338.14257851
 Q    497 405 404     4.614531683822   157.77890134   192.11733608
 Q    539 497 405     3.047150430430    65.98148067    62.15399422
 Q    539 497 405     1.631743227511    53.18183680    82.92138403
 Q    509 264 263     3.941562847242   108.07795035    51.42580279
 Q    542 509 264     2.720483766702    66.03178464   288.23525335
 Q    542 509 264     1.524248929379    53.87293202   260.04696902
 Q     92  60  59     3.882639978826   127.80059193   346.55656527
 Q    545  92  60     3.027397887020   147.42378154   137.42779816
 Q    545  92  60     1.645364479772   160.85695283   187.65025696
 Q    489 488  93     4.615344179713   130.11052285   243.06844111
 Q    548 489 488     2.615820594114    78.85112875   299.09857268
 Q    549 548 489     1.485449756051    29.55691002    93.22614466
 Q    457 455 452     3.499260536550    94.88592459   308.61356793
 Q    551 457 455     2.999430563438   133.82993348    14.89600954
 Q    551 457 455     1.643627259301   158.25762171    24.19315900
 Q    171 170  46     3.782946645787   124.65854095   224.72062819
 Q    554 171 170     2.861547086244    87.04254002   100.22558484
 Q    555 554 171     1.593656590770    26.32344634    78.06021908
 Q    284 179  81     4.985189232990   137.88712206   158.65197241
 Q    557 284 179     2.718448385351    72.88681942    58.65805504
 Q    558 557 284     1.531611082272    28.14136065    36.30602518
 Q     32  13  10     3.638593940866   103.13552468   359.70013416
 Q    560  32  13     2.878221024360   138.18478998   122.49217891
 Q    560  32  13     1.601814628098   146.15875416   164.62209670
 Q    508 507 506     3.861797647916    97.54797368   138.27245790
 Q    563 508 507     2.938387418546   160.85702363    12.45921525
 Q    563 508 507     1.568927980770   175.53039578   239.76824284
 Q    106 104  52     3.804690331875    86.78538746    63.82419043
 Q    566 106 104     2.923950475685   130.77176486   126.22038517
 Q    567 566 106     1.570747819550    26.50855396   158.63149734
 Q    184 183 182     4.015390124064   121.65179729   188.97957805
 Q    569 184 183     2.954446452433   116.54450114   159.85632237
 Q    569 184 183     1.613919053044   139.80084472   170.92837345
 Q    414 413  87     4.365553682110   110.74556747   109.68832365
 Q    572 414 413     2.917898703199    83.27044890   164.17823491
 Q    573 572 414     1.600253296195    24.46064146   326.12078620
 Q    557 284 179     4.378377597698   106.07072303   258.63394212
 Q    575 557 284     3.010008082948    95.89759566   225.56666443
 Q    576 575 557     1.606267213833    24.55095129   313.19469740
 Q    261 260 262     4.756632500809   141.69747727   110.00591702
 Q    578 261 260     3.031464714272    56.04720705    93.59438425
 Q    579 578 261     1.599248777898    23.91960222   301.68927391
 Q    379 378 377     3.966489689776   103.95914546   185.89589985
 Q    581 379 378     2.790531138760   132.16466894     9.26214923
 Q    581 379 378     1.557047184348   159.00097800    22.64795713
 Q    321 320 133     4.243560860374   172.56534545   236.52246568
 Q    584 321 322     2.770173510863    88.85639204   307.17129406
 Q    584 321 322     1.518145336071    75.33904850   283.77642075
 Q    105 104  52     5.486360233231   146.17895676   263.16410508
 Q    587 105 104     2.862732392318    52.08516703    89.58052872
 Q    587 105 104     1.564483255226    34.96642931    61.08406374
 Q    448 447 446     3.730235144299    96.18917971   152.11016848
 Q    590 448 447     2.833455138344   127.89191174    74.21433376
 Q    591 590 448     1.529861402234    26.86059599   192.22453286
 Q    236  61  59     4.331596921155   144.94954637   317.05870646
 Q    593 236  61     2.818290699047    78.67338112   262.44921270
 Q    594 593 236     1.577440330187    27.54545297   338.74429697
 Q    445 443  43     3.929994341573   100.04552932   269.06027364
 Q    596 445 443     2.969396613599   141.94016052    60.67901659
 Q    597 596 445     1.590965359031    22.34238802   168.09253819
 Q    416 103 102     4.055213149261    95.49893432   332.91609828
 Q    599 416 103     2.869522844832    84.04971749   319.18714469
 Q    599 416 103     1.569041782531   108.21667309   327.36062064
 Q    144 143  37     4.078219891652   109.31909776   122.98973963
 Q    602 144 143     2.923950475685    80.90385778   226.39372763
 Q    602 144 143     1.566194257803    73.49652695   203.21715344
 Q    247 245 238     4.220270843839   115.76962039   239.71771730
 Q    605 247 245     2.747196475994   139.78468313   318.98873067
 Q    606 605 247     1.514259141426    28.55585978   208.58369575
 Q    354 353  90     4.037341397388   138.70412033   153.57234682
 Q    608 354 353     3.066077012597    71.80492472   196.06770214
 Q    608 354 353     1.617786585676    58.89088654   216.45643866
 Q    448 447 446     4.532704211184   138.60135360   217.12107739
 Q    611 448 447     3.143257092818   136.89109400    81.87342746
 Q    612 611 448     1.649699527411    21.16699576   188.84871221

---------------------
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  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
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
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4

-------------------------
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  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
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
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4

-------------------------------------
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 final056.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    613
Number of basis functions                   ...   2612
Number of shells                            ...   1044
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            ...   2321
   # of shells in Aux-J                     ...    815
   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 = 1044
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 846
Organizing shell pair data                  ... done (  2.4 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    222195
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    264446
          la=0 lb=0:  58346 shell pairs
          la=1 lb=0:  63686 shell pairs
          la=1 lb=1:  17404 shell pairs
          la=2 lb=0:  33304 shell pairs
          la=2 lb=1:  18875 shell pairs
          la=2 lb=2:   5030 shell pairs
          la=3 lb=0:  13069 shell pairs
          la=3 lb=1:   7632 shell pairs
          la=3 lb=2:   4007 shell pairs
          la=3 lb=3:    842 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=   4652.082150768920 Eh

SHARK setup successfully completed in   7.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 312.1 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       .... 2321
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final056.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  320
 Basis Dimension        Dim             .... 2414
 Nuclear Repulsion      ENuc            ....   4652.0821507689 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                        ... 3.287e-06
Time for diagonalization                   ...    0.941 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.096 sec
Total time needed                          ...    2.075 sec

Time for model grid setup =    1.789 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 (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    319.965532351
     EX              =   -277.116649682
     EC              =    -10.906414006
     EX+EC           =   -288.023063688
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.5 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                  ...   413288
Total number of batches                      ...     6631
Average number of points per batch           ...       62
Average number of grid points per atom       ...      674
Time for grid setup =    6.237 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                  ...    52597
Total number of batches                      ...     1048
Average number of points per batch           ...       50
Average number of grid points per atom       ...       86
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                  ...   114831
Total number of batches                      ...     1965
Average number of points per batch           ...       58
Average number of grid points per atom       ...      187
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                  ...   245318
Total number of batches                      ...     4001
Average number of points per batch           ...       61
Average number of grid points per atom       ...      400
UseSFitting                                  ... on

Time for X-Grid setup             =   11.430 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.202 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2536.5947072409   0.000000000000 0.75517436  0.00085642  0.3987546 0.7000
  1  -2538.0518027746  -1.457095533643 0.57691897  0.00061890  0.1538872 0.7000
                               ***Turning on DIIS***
  2  -2538.5123113109  -0.460508536340 0.23394507  0.00056199  0.0370618 0.0000
  3  -2539.3484217571  -0.836110446221 0.55697228  0.00052243  0.0883618 0.0000
  4  -2539.5046403214  -0.156218564252 0.14839498  0.00014182  0.0160199 0.0000
  5  -2539.5098097427  -0.005169421274 0.04008129  0.00003918  0.0039133 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  -2539.51013846  -0.0003287171  0.000200  0.000200  0.005875  0.000010
               *** Restarting incremental Fock matrix formation ***
  7  -2539.51020870  -0.0000702367  0.000099  0.000223  0.005171  0.000029
  8  -2539.51021048  -0.0000017796  0.000106  0.000091  0.003363  0.000007
  9  -2539.51021595  -0.0000054756  0.000013  0.000045  0.004435  0.000007
 10  -2539.51021605  -0.0000000957  0.000014  0.000013  0.002498  0.000002
 11  -2539.51021622  -0.0000001702  0.000003  0.000011  0.001211  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -56.324299479 Eh
New exchange energy                            =    -56.324231541 Eh
Exchange energy change after final integration =      0.000067938 Eh
Total energy after final integration           =  -2539.510148219 Eh
Final COS-X integration done in                =    81.086 sec

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

Total Energy       :        -2539.51014822 Eh          -69103.58429 eV

Components:
Nuclear Repulsion  :         4652.08215077 Eh          126589.59101 eV
Electronic Energy  :        -7191.59229899 Eh         -195693.17530 eV
One Electron Energy:       -12875.61373875 Eh         -350363.26196 eV
Two Electron Energy:         5684.02143976 Eh          154670.08665 eV
Max COSX asymmetry :            0.00001706 Eh               0.00046 eV

Virial components:
Potential Energy   :        -4898.72420403 Eh         -133301.06249 eV
Kinetic Energy     :         2359.21405581 Eh           64197.47820 eV
Virial Ratio       :            2.07642210


DFT components:
N(Alpha)           :      160.000403836077 electrons
N(Beta)            :      160.000403836077 electrons
N(Total)           :      320.000807672154 electrons
E(X)               :     -224.339509054282 Eh       
E(C)               :      -12.950048840027 Eh       
E(XC)              :     -237.289557894308 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    6.0475e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.4393e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9910e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.9071e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7939e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final056.orca.gbw) ****
             **** DENSITY final056.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final056.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final056.orca.gbw) ****
             **** DENSITY final056.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.176920      -521.8305 
   1   2.0000     -19.173480      -521.7369 
   2   2.0000     -19.163794      -521.4733 
   3   2.0000     -19.162975      -521.4511 
   4   2.0000     -19.161180      -521.4022 
   5   2.0000     -19.156318      -521.2699 
   6   2.0000     -19.155194      -521.2393 
   7   2.0000     -19.150947      -521.1238 
   8   2.0000     -19.150829      -521.1206 
   9   2.0000     -19.150343      -521.1073 
  10   2.0000     -19.149971      -521.0972 
  11   2.0000     -19.148591      -521.0596 
  12   2.0000     -19.148065      -521.0453 
  13   2.0000     -19.142878      -520.9042 
  14   2.0000     -19.142011      -520.8806 
  15   2.0000     -19.140832      -520.8485 
  16   2.0000     -19.139428      -520.8103 
  17   2.0000     -19.139043      -520.7998 
  18   2.0000     -19.139003      -520.7987 
  19   2.0000     -19.138962      -520.7976 
  20   2.0000     -19.138497      -520.7850 
  21   2.0000     -19.135445      -520.7019 
  22   2.0000     -19.134730      -520.6825 
  23   2.0000     -19.134604      -520.6790 
  24   2.0000     -19.133866      -520.6590 
  25   2.0000     -19.128441      -520.5114 
  26   2.0000     -19.124964      -520.4167 
  27   2.0000     -19.119619      -520.2713 
  28   2.0000     -19.116544      -520.1876 
  29   2.0000     -10.235545      -278.5233 
  30   2.0000     -10.222954      -278.1807 
  31   2.0000     -10.176024      -276.9037 
  32   2.0000     -10.174599      -276.8649 
  33   2.0000      -1.060660       -28.8620 
  34   2.0000      -1.054808       -28.7028 
  35   2.0000      -1.053285       -28.6613 
  36   2.0000      -1.047325       -28.4992 
  37   2.0000      -1.042490       -28.3676 
  38   2.0000      -1.042148       -28.3583 
  39   2.0000      -1.039622       -28.2896 
  40   2.0000      -1.039288       -28.2805 
  41   2.0000      -1.033892       -28.1336 
  42   2.0000      -1.032364       -28.0921 
  43   2.0000      -1.031834       -28.0776 
  44   2.0000      -1.030121       -28.0310 
  45   2.0000      -1.029294       -28.0085 
  46   2.0000      -1.027785       -27.9674 
  47   2.0000      -1.024503       -27.8781 
  48   2.0000      -1.024011       -27.8648 
  49   2.0000      -1.017787       -27.6954 
  50   2.0000      -1.017028       -27.6748 
  51   2.0000      -1.016984       -27.6735 
  52   2.0000      -1.016811       -27.6688 
  53   2.0000      -1.015743       -27.6398 
  54   2.0000      -1.014541       -27.6071 
  55   2.0000      -1.012779       -27.5591 
  56   2.0000      -1.012309       -27.5463 
  57   2.0000      -1.009237       -27.4627 
  58   2.0000      -1.006402       -27.3856 
  59   2.0000      -1.004320       -27.3289 
  60   2.0000      -1.001614       -27.2553 
  61   2.0000      -0.998578       -27.1727 
  62   2.0000      -0.794991       -21.6328 
  63   2.0000      -0.720438       -19.6041 
  64   2.0000      -0.654406       -17.8073 
  65   2.0000      -0.591157       -16.0862 
  66   2.0000      -0.582320       -15.8457 
  67   2.0000      -0.576655       -15.6916 
  68   2.0000      -0.573582       -15.6080 
  69   2.0000      -0.568646       -15.4736 
  70   2.0000      -0.566769       -15.4226 
  71   2.0000      -0.566026       -15.4023 
  72   2.0000      -0.563235       -15.3264 
  73   2.0000      -0.552215       -15.0265 
  74   2.0000      -0.550295       -14.9743 
  75   2.0000      -0.549568       -14.9545 
  76   2.0000      -0.549120       -14.9423 
  77   2.0000      -0.547304       -14.8929 
  78   2.0000      -0.544421       -14.8145 
  79   2.0000      -0.540514       -14.7081 
  80   2.0000      -0.538643       -14.6572 
  81   2.0000      -0.537977       -14.6391 
  82   2.0000      -0.536847       -14.6084 
  83   2.0000      -0.535717       -14.5776 
  84   2.0000      -0.532373       -14.4866 
  85   2.0000      -0.531418       -14.4606 
  86   2.0000      -0.529629       -14.4119 
  87   2.0000      -0.527110       -14.3434 
  88   2.0000      -0.526099       -14.3159 
  89   2.0000      -0.522576       -14.2200 
  90   2.0000      -0.519508       -14.1365 
  91   2.0000      -0.516609       -14.0576 
  92   2.0000      -0.512232       -13.9385 
  93   2.0000      -0.510662       -13.8958 
  94   2.0000      -0.508077       -13.8255 
  95   2.0000      -0.485420       -13.2090 
  96   2.0000      -0.467674       -12.7261 
  97   2.0000      -0.452676       -12.3179 
  98   2.0000      -0.451471       -12.2852 
  99   2.0000      -0.449291       -12.2258 
 100   2.0000      -0.446796       -12.1579 
 101   2.0000      -0.445313       -12.1176 
 102   2.0000      -0.435762       -11.8577 
 103   2.0000      -0.434645       -11.8273 
 104   2.0000      -0.430227       -11.7071 
 105   2.0000      -0.429095       -11.6763 
 106   2.0000      -0.426510       -11.6059 
 107   2.0000      -0.423032       -11.5113 
 108   2.0000      -0.422728       -11.5030 
 109   2.0000      -0.421849       -11.4791 
 110   2.0000      -0.419079       -11.4037 
 111   2.0000      -0.417960       -11.3733 
 112   2.0000      -0.416384       -11.3304 
 113   2.0000      -0.413528       -11.2527 
 114   2.0000      -0.411813       -11.2060 
 115   2.0000      -0.411153       -11.1880 
 116   2.0000      -0.410240       -11.1632 
 117   2.0000      -0.408503       -11.1159 
 118   2.0000      -0.401972       -10.9382 
 119   2.0000      -0.398384       -10.8406 
 120   2.0000      -0.397947       -10.8287 
 121   2.0000      -0.392550       -10.6818 
 122   2.0000      -0.387884       -10.5549 
 123   2.0000      -0.387764       -10.5516 
 124   2.0000      -0.385923       -10.5015 
 125   2.0000      -0.381307       -10.3759 
 126   2.0000      -0.375565       -10.2196 
 127   2.0000      -0.374746       -10.1974 
 128   2.0000      -0.370198       -10.0736 
 129   2.0000      -0.367526       -10.0009 
 130   2.0000      -0.363602        -9.8941 
 131   2.0000      -0.357102        -9.7172 
 132   2.0000      -0.354438        -9.6447 
 133   2.0000      -0.353313        -9.6141 
 134   2.0000      -0.351768        -9.5721 
 135   2.0000      -0.347260        -9.4494 
 136   2.0000      -0.346102        -9.4179 
 137   2.0000      -0.345376        -9.3982 
 138   2.0000      -0.343563        -9.3488 
 139   2.0000      -0.342061        -9.3079 
 140   2.0000      -0.339813        -9.2468 
 141   2.0000      -0.338745        -9.2177 
 142   2.0000      -0.337350        -9.1798 
 143   2.0000      -0.335904        -9.1404 
 144   2.0000      -0.331476        -9.0199 
 145   2.0000      -0.329974        -8.9791 
 146   2.0000      -0.328139        -8.9291 
 147   2.0000      -0.327820        -8.9204 
 148   2.0000      -0.326736        -8.8909 
 149   2.0000      -0.325796        -8.8654 
 150   2.0000      -0.325241        -8.8503 
 151   2.0000      -0.323972        -8.8157 
 152   2.0000      -0.323912        -8.8141 
 153   2.0000      -0.322610        -8.7787 
 154   2.0000      -0.317035        -8.6270 
 155   2.0000      -0.313325        -8.5260 
 156   2.0000      -0.313213        -8.5230 
 157   2.0000      -0.310081        -8.4377 
 158   2.0000      -0.297835        -8.1045 
 159   2.0000      -0.288775        -7.8580 
 160   0.0000      -0.036259        -0.9866 
 161   0.0000      -0.029746        -0.8094 
 162   0.0000      -0.018178        -0.4947 
 163   0.0000      -0.007731        -0.2104 
 164   0.0000      -0.001370        -0.0373 
 165   0.0000       0.005245         0.1427 
 166   0.0000       0.008476         0.2306 
 167   0.0000       0.011799         0.3211 
 168   0.0000       0.017421         0.4740 
 169   0.0000       0.022774         0.6197 
 170   0.0000       0.024083         0.6553 
 171   0.0000       0.033155         0.9022 
 172   0.0000       0.037601         1.0232 
 173   0.0000       0.039015         1.0617 
 174   0.0000       0.040308         1.0968 
 175   0.0000       0.044060         1.1989 
 176   0.0000       0.048984         1.3329 
 177   0.0000       0.053826         1.4647 
 178   0.0000       0.056318         1.5325 
 179   0.0000       0.057752         1.5715 
 180   0.0000       0.059645         1.6230 
 181   0.0000       0.061645         1.6775 
 182   0.0000       0.063022         1.7149 
 183   0.0000       0.068910         1.8751 
 184   0.0000       0.069758         1.8982 
 185   0.0000       0.072240         1.9658 
 186   0.0000       0.076932         2.0934 
 187   0.0000       0.078526         2.1368 
 188   0.0000       0.079811         2.1718 
 189   0.0000       0.082995         2.2584 
 190   0.0000       0.084663         2.3038 
 191   0.0000       0.086250         2.3470 
 192   0.0000       0.090543         2.4638 
 193   0.0000       0.093206         2.5363 
 194   0.0000       0.095485         2.5983 
 195   0.0000       0.097730         2.6594 
 196   0.0000       0.099589         2.7100 
 197   0.0000       0.100327         2.7300 
 198   0.0000       0.102707         2.7948 
 199   0.0000       0.104995         2.8571 
 200   0.0000       0.105441         2.8692 
 201   0.0000       0.106809         2.9064 
 202   0.0000       0.108863         2.9623 
 203   0.0000       0.112386         3.0582 
 204   0.0000       0.114687         3.1208 
 205   0.0000       0.115157         3.1336 
 206   0.0000       0.116023         3.1572 
 207   0.0000       0.119472         3.2510 
 208   0.0000       0.120180         3.2703 
 209   0.0000       0.121251         3.2994 
 210   0.0000       0.121734         3.3126 
 211   0.0000       0.125580         3.4172 
 212   0.0000       0.127741         3.4760 
 213   0.0000       0.129021         3.5108 
 214   0.0000       0.131518         3.5788 
 215   0.0000       0.132510         3.6058 
 216   0.0000       0.133293         3.6271 
 217   0.0000       0.135285         3.6813 
 218   0.0000       0.135443         3.6856 
 219   0.0000       0.138079         3.7573 
 220   0.0000       0.139212         3.7882 
 221   0.0000       0.140013         3.8099 
 222   0.0000       0.141039         3.8379 
 223   0.0000       0.143699         3.9103 
 224   0.0000       0.144717         3.9380 
 225   0.0000       0.146623         3.9898 
 226   0.0000       0.148843         4.0502 
 227   0.0000       0.149967         4.0808 
 228   0.0000       0.152918         4.1611 
 229   0.0000       0.153042         4.1645 
 230   0.0000       0.155722         4.2374 
 231   0.0000       0.156485         4.2582 
 232   0.0000       0.158609         4.3160 
 233   0.0000       0.159905         4.3512 
 234   0.0000       0.161383         4.3915 
 235   0.0000       0.161735         4.4010 
 236   0.0000       0.163018         4.4359 
 237   0.0000       0.163953         4.4614 
 238   0.0000       0.166166         4.5216 
 239   0.0000       0.167313         4.5528 
 240   0.0000       0.168564         4.5869 
 241   0.0000       0.170846         4.6490 
 242   0.0000       0.171974         4.6796 
 243   0.0000       0.173247         4.7143 
 244   0.0000       0.174072         4.7367 
 245   0.0000       0.174553         4.7498 
 246   0.0000       0.176202         4.7947 
 247   0.0000       0.177964         4.8426 
 248   0.0000       0.178266         4.8509 
 249   0.0000       0.179511         4.8847 
 250   0.0000       0.180271         4.9054 
 251   0.0000       0.182164         4.9569 
 252   0.0000       0.185144         5.0380 
 253   0.0000       0.185983         5.0609 
 254   0.0000       0.187308         5.0969 
 255   0.0000       0.188544         5.1305 
 256   0.0000       0.190657         5.1880 
 257   0.0000       0.192158         5.2289 
 258   0.0000       0.193519         5.2659 
 259   0.0000       0.195483         5.3194 
 260   0.0000       0.196911         5.3582 
 261   0.0000       0.198281         5.3955 
 262   0.0000       0.199574         5.4307 
 263   0.0000       0.200446         5.4544 
 264   0.0000       0.204285         5.5589 
 265   0.0000       0.204387         5.5616 
 266   0.0000       0.206545         5.6204 
 267   0.0000       0.208594         5.6761 
 268   0.0000       0.210730         5.7343 
 269   0.0000       0.211890         5.7658 
 270   0.0000       0.213717         5.8155 
 271   0.0000       0.214392         5.8339 
 272   0.0000       0.216415         5.8889 
 273   0.0000       0.217005         5.9050 
 274   0.0000       0.220770         6.0074 
 275   0.0000       0.222182         6.0459 
 276   0.0000       0.223059         6.0697 
 277   0.0000       0.225289         6.1304 
 278   0.0000       0.225983         6.1493 
 279   0.0000       0.226799         6.1715 
 280   0.0000       0.228813         6.2263 
 281   0.0000       0.230052         6.2600 
 282   0.0000       0.231688         6.3045 
 283   0.0000       0.233884         6.3643 
 284   0.0000       0.235385         6.4051 
 285   0.0000       0.237145         6.4530 
 286   0.0000       0.239135         6.5072 
 287   0.0000       0.241274         6.5654 
 288   0.0000       0.241706         6.5772 
 289   0.0000       0.243826         6.6348 
 290   0.0000       0.244649         6.6572 
 291   0.0000       0.246621         6.7109 
 292   0.0000       0.251503         6.8437 
 293   0.0000       0.253165         6.8890 
 294   0.0000       0.254070         6.9136 
 295   0.0000       0.256949         6.9919 
 296   0.0000       0.257663         7.0114 
 297   0.0000       0.257925         7.0185 
 298   0.0000       0.259485         7.0609 
 299   0.0000       0.261423         7.1137 
 300   0.0000       0.262004         7.1295 
 301   0.0000       0.263913         7.1815 
 302   0.0000       0.266218         7.2442 
 303   0.0000       0.266589         7.2542 
 304   0.0000       0.268671         7.3109 
 305   0.0000       0.271255         7.3812 
 306   0.0000       0.272180         7.4064 
 307   0.0000       0.274302         7.4641 
 308   0.0000       0.274807         7.4779 
 309   0.0000       0.277980         7.5642 
 310   0.0000       0.278814         7.5869 
 311   0.0000       0.279445         7.6041 
 312   0.0000       0.283475         7.7138 
 313   0.0000       0.283833         7.7235 
 314   0.0000       0.286346         7.7919 
 315   0.0000       0.287789         7.8311 
 316   0.0000       0.289585         7.8800 
 317   0.0000       0.289726         7.8838 
 318   0.0000       0.291441         7.9305 
 319   0.0000       0.294192         8.0054 
 320   0.0000       0.298274         8.1165 
 321   0.0000       0.299147         8.1402 
 322   0.0000       0.301933         8.2160 
 323   0.0000       0.305185         8.3045 
 324   0.0000       0.307184         8.3589 
 325   0.0000       0.309728         8.4281 
 326   0.0000       0.313050         8.5185 
 327   0.0000       0.313927         8.5424 
 328   0.0000       0.316618         8.6156 
 329   0.0000       0.317289         8.6339 
 330   0.0000       0.319977         8.7070 
 331   0.0000       0.322045         8.7633 
 332   0.0000       0.323954         8.8152 
 333   0.0000       0.326932         8.8963 
 334   0.0000       0.328503         8.9390 
 335   0.0000       0.333906         9.0860 
 336   0.0000       0.335192         9.1210 
 337   0.0000       0.338194         9.2027 
 338   0.0000       0.341157         9.2833 
 339   0.0000       0.344789         9.3822 
 340   0.0000       0.345679         9.4064 
 341   0.0000       0.351132         9.5548 
 342   0.0000       0.352059         9.5800 
 343   0.0000       0.355999         9.6872 
 344   0.0000       0.357199         9.7199 
 345   0.0000       0.359784         9.7902 
 346   0.0000       0.361218         9.8292 
 347   0.0000       0.363160         9.8821 
 348   0.0000       0.366881         9.9833 
 349   0.0000       0.370022        10.0688 
 350   0.0000       0.371296        10.1035 
 351   0.0000       0.373109        10.1528 
 352   0.0000       0.376513        10.2454 
 353   0.0000       0.380481        10.3534 
 354   0.0000       0.381204        10.3731 
 355   0.0000       0.385019        10.4769 
 356   0.0000       0.389517        10.5993 
 357   0.0000       0.390945        10.6382 
 358   0.0000       0.393644        10.7116 
 359   0.0000       0.394399        10.7321 
 360   0.0000       0.395070        10.7504 
 361   0.0000       0.397124        10.8063 
 362   0.0000       0.400650        10.9023 
 363   0.0000       0.402332        10.9480 
 364   0.0000       0.407060        11.0767 
 365   0.0000       0.407885        11.0991 
 366   0.0000       0.408902        11.1268 
 367   0.0000       0.414438        11.2774 
 368   0.0000       0.414925        11.2907 
 369   0.0000       0.422695        11.5021 
 370   0.0000       0.424405        11.5486 
 371   0.0000       0.426589        11.6081 
 372   0.0000       0.427645        11.6368 
 373   0.0000       0.430316        11.7095 
 374   0.0000       0.432916        11.7802 
 375   0.0000       0.434698        11.8287 
 376   0.0000       0.436384        11.8746 
 377   0.0000       0.438097        11.9212 
 378   0.0000       0.439774        11.9669 
 379   0.0000       0.442695        12.0463 
 380   0.0000       0.443739        12.0747 
 381   0.0000       0.446204        12.1418 
 382   0.0000       0.447086        12.1658 
 383   0.0000       0.449283        12.2256 
 384   0.0000       0.451173        12.2770 
 385   0.0000       0.452970        12.3259 
 386   0.0000       0.455990        12.4081 
 387   0.0000       0.458259        12.4699 
 388   0.0000       0.459919        12.5150 
 389   0.0000       0.460938        12.5428 
 390   0.0000       0.462816        12.5939 
 391   0.0000       0.464402        12.6370 
 392   0.0000       0.467195        12.7130 
 393   0.0000       0.467730        12.7276 
 394   0.0000       0.470668        12.8075 
 395   0.0000       0.473691        12.8898 
 396   0.0000       0.474827        12.9207 
 397   0.0000       0.476933        12.9780 
 398   0.0000       0.478571        13.0226 
 399   0.0000       0.481246        13.0954 
 400   0.0000       0.483583        13.1590 
 401   0.0000       0.485142        13.2014 
 402   0.0000       0.486792        13.2463 
 403   0.0000       0.487425        13.2635 
 404   0.0000       0.492933        13.4134 
 405   0.0000       0.494066        13.4442 
 406   0.0000       0.494828        13.4650 
 407   0.0000       0.497768        13.5450 
 408   0.0000       0.498421        13.5627 
 409   0.0000       0.500048        13.6070 
 410   0.0000       0.500763        13.6264 
 411   0.0000       0.502014        13.6605 
 412   0.0000       0.505429        13.7534 
 413   0.0000       0.505984        13.7685 
 414   0.0000       0.507203        13.8017 
 415   0.0000       0.509704        13.8698 
 416   0.0000       0.511909        13.9297 
 417   0.0000       0.513805        13.9813 
 418   0.0000       0.515047        14.0151 
 419   0.0000       0.518164        14.1000 
 420   0.0000       0.519531        14.1372 
 421   0.0000       0.520510        14.1638 
 422   0.0000       0.526458        14.3257 
 423   0.0000       0.527115        14.3435 
 424   0.0000       0.528772        14.3886 
 425   0.0000       0.530611        14.4387 
 426   0.0000       0.530693        14.4409 
 427   0.0000       0.533249        14.5104 
 428   0.0000       0.536980        14.6120 
 429   0.0000       0.539570        14.6824 
 430   0.0000       0.540583        14.7100 
 431   0.0000       0.542280        14.7562 
 432   0.0000       0.543390        14.7864 
 433   0.0000       0.545775        14.8513 
 434   0.0000       0.546128        14.8609 
 435   0.0000       0.548497        14.9254 
 436   0.0000       0.552557        15.0358 
 437   0.0000       0.553463        15.0605 
 438   0.0000       0.554864        15.0986 
 439   0.0000       0.556882        15.1535 
 440   0.0000       0.558225        15.1901 
 441   0.0000       0.559484        15.2243 
 442   0.0000       0.559618        15.2280 
 443   0.0000       0.560496        15.2519 
 444   0.0000       0.565719        15.3940 
 445   0.0000       0.568087        15.4584 
 446   0.0000       0.569384        15.4937 
 447   0.0000       0.571965        15.5640 
 448   0.0000       0.573485        15.6053 
 449   0.0000       0.576027        15.6745 
 450   0.0000       0.576228        15.6800 
 451   0.0000       0.577977        15.7276 
 452   0.0000       0.578239        15.7347 
 453   0.0000       0.580984        15.8094 
 454   0.0000       0.581781        15.8311 
 455   0.0000       0.585185        15.9237 
 456   0.0000       0.586795        15.9675 
 457   0.0000       0.589545        16.0423 
 458   0.0000       0.592671        16.1274 
 459   0.0000       0.595227        16.1969 
 460   0.0000       0.596941        16.2436 
 461   0.0000       0.598178        16.2772 
 462   0.0000       0.598999        16.2996 
 463   0.0000       0.601226        16.3602 
 464   0.0000       0.603946        16.4342 
 465   0.0000       0.605407        16.4740 
 466   0.0000       0.606415        16.5014 
 467   0.0000       0.611618        16.6430 
 468   0.0000       0.612081        16.6556 
 469   0.0000       0.613148        16.6846 
 470   0.0000       0.615265        16.7422 
 471   0.0000       0.617065        16.7912 
 472   0.0000       0.619242        16.8504 
 473   0.0000       0.622449        16.9377 
 474   0.0000       0.623360        16.9625 
 475   0.0000       0.627263        17.0687 
 476   0.0000       0.627576        17.0772 
 477   0.0000       0.630765        17.1640 
 478   0.0000       0.631856        17.1937 
 479   0.0000       0.632059        17.1992 
 480   0.0000       0.634375        17.2622 
 481   0.0000       0.638327        17.3698 
 482   0.0000       0.639074        17.3901 
 483   0.0000       0.639391        17.3987 
 484   0.0000       0.642904        17.4943 
 485   0.0000       0.643319        17.5056 
 486   0.0000       0.644954        17.5501 
 487   0.0000       0.645597        17.5676 
 488   0.0000       0.649414        17.6715 
 489   0.0000       0.651025        17.7153 
 490   0.0000       0.652127        17.7453 
 491   0.0000       0.653633        17.7862 
 492   0.0000       0.656643        17.8682 
 493   0.0000       0.658239        17.9116 
 494   0.0000       0.661496        18.0002 
 495   0.0000       0.662844        18.0369 
 496   0.0000       0.664623        18.0853 
 497   0.0000       0.665048        18.0969 
 498   0.0000       0.668611        18.1938 
 499   0.0000       0.670701        18.2507 
 500   0.0000       0.671665        18.2769 
 501   0.0000       0.672327        18.2949 
 502   0.0000       0.673751        18.3337 
 503   0.0000       0.674861        18.3639 
 504   0.0000       0.676104        18.3977 
 505   0.0000       0.680074        18.5058 
 506   0.0000       0.681657        18.5488 
 507   0.0000       0.684076        18.6147 
 508   0.0000       0.685447        18.6520 
 509   0.0000       0.686397        18.6778 
 510   0.0000       0.688783        18.7427 
 511   0.0000       0.691295        18.8111 
 512   0.0000       0.692745        18.8505 
 513   0.0000       0.693812        18.8796 
 514   0.0000       0.695993        18.9389 
 515   0.0000       0.698064        18.9953 
 516   0.0000       0.701298        19.0833 
 517   0.0000       0.702513        19.1163 
 518   0.0000       0.703101        19.1323 
 519   0.0000       0.704045        19.1580 
 520   0.0000       0.705014        19.1844 
 521   0.0000       0.707080        19.2406 
 522   0.0000       0.709348        19.3024 
 523   0.0000       0.710698        19.3391 
 524   0.0000       0.714630        19.4461 
 525   0.0000       0.718005        19.5379 
 526   0.0000       0.721804        19.6413 
 527   0.0000       0.722612        19.6633 
 528   0.0000       0.724837        19.7238 
 529   0.0000       0.727607        19.7992 
 530   0.0000       0.730756        19.8849 
 531   0.0000       0.732422        19.9302 
 532   0.0000       0.735118        20.0036 
 533   0.0000       0.736374        20.0378 
 534   0.0000       0.737435        20.0666 
 535   0.0000       0.739458        20.1217 
 536   0.0000       0.740911        20.1612 
 537   0.0000       0.744289        20.2531 
 538   0.0000       0.747664        20.3450 
 539   0.0000       0.748386        20.3646 
 540   0.0000       0.751371        20.4458 
 541   0.0000       0.753596        20.5064 
 542   0.0000       0.756579        20.5876 
 543   0.0000       0.756625        20.5888 
 544   0.0000       0.758128        20.6297 
 545   0.0000       0.759364        20.6633 
 546   0.0000       0.761944        20.7336 
 547   0.0000       0.763804        20.7842 
 548   0.0000       0.764847        20.8126 
 549   0.0000       0.765964        20.8429 
 550   0.0000       0.767161        20.8755 
 551   0.0000       0.770724        20.9725 
 552   0.0000       0.773412        21.0456 
 553   0.0000       0.776301        21.1242 
 554   0.0000       0.777241        21.1498 
 555   0.0000       0.779270        21.2050 
 556   0.0000       0.781413        21.2633 
 557   0.0000       0.782079        21.2814 
 558   0.0000       0.786030        21.3890 
 559   0.0000       0.786624        21.4051 
 560   0.0000       0.791518        21.5383 
 561   0.0000       0.792952        21.5773 
 562   0.0000       0.794585        21.6218 
 563   0.0000       0.796265        21.6675 
 564   0.0000       0.798638        21.7320 
 565   0.0000       0.801449        21.8085 
 566   0.0000       0.803142        21.8546 
 567   0.0000       0.806592        21.9485 
 568   0.0000       0.809280        22.0216 
 569   0.0000       0.810760        22.0619 
 570   0.0000       0.814659        22.1680 
 571   0.0000       0.815841        22.2002 
 572   0.0000       0.817865        22.2552 
 573   0.0000       0.818974        22.2854 
 574   0.0000       0.821217        22.3465 
 575   0.0000       0.823430        22.4067 
 576   0.0000       0.825359        22.4592 
 577   0.0000       0.827521        22.5180 
 578   0.0000       0.830148        22.5895 
 579   0.0000       0.832776        22.6610 
 580   0.0000       0.836059        22.7503 
 581   0.0000       0.839593        22.8465 
 582   0.0000       0.839879        22.8543 
 583   0.0000       0.841589        22.9008 
 584   0.0000       0.842390        22.9226 
 585   0.0000       0.846937        23.0463 
 586   0.0000       0.850314        23.1382 
 587   0.0000       0.850691        23.1485 
 588   0.0000       0.852058        23.1857 
 589   0.0000       0.855426        23.2773 
 590   0.0000       0.857150        23.3242 
 591   0.0000       0.859596        23.3908 
 592   0.0000       0.860336        23.4109 
 593   0.0000       0.864391        23.5213 
 594   0.0000       0.866987        23.5919 
 595   0.0000       0.868394        23.6302 
 596   0.0000       0.870087        23.6763 
 597   0.0000       0.872229        23.7346 
 598   0.0000       0.873149        23.7596 
 599   0.0000       0.877312        23.8729 
 600   0.0000       0.878839        23.9144 
 601   0.0000       0.880628        23.9631 
 602   0.0000       0.881515        23.9872 
 603   0.0000       0.886475        24.1222 
 604   0.0000       0.887587        24.1525 
 605   0.0000       0.889438        24.2028 
 606   0.0000       0.891021        24.2459 
 607   0.0000       0.893230        24.3060 
 608   0.0000       0.893775        24.3209 
 609   0.0000       0.898290        24.4437 
 610   0.0000       0.900474        24.5031 
 611   0.0000       0.901245        24.5241 
 612   0.0000       0.903105        24.5747 
 613   0.0000       0.904029        24.5999 
 614   0.0000       0.905968        24.6526 
 615   0.0000       0.913053        24.8454 
 616   0.0000       0.913702        24.8631 
 617   0.0000       0.917315        24.9614 
 618   0.0000       0.917874        24.9766 
 619   0.0000       0.921076        25.0638 
 620   0.0000       0.923460        25.1286 
 621   0.0000       0.926076        25.1998 
 622   0.0000       0.928050        25.2535 
 623   0.0000       0.929480        25.2924 
 624   0.0000       0.930996        25.3337 
 625   0.0000       0.935119        25.4459 
 626   0.0000       0.940616        25.5955 
 627   0.0000       0.941683        25.6245 
 628   0.0000       0.942835        25.6558 
 629   0.0000       0.946450        25.7542 
 630   0.0000       0.948834        25.8191 
 631   0.0000       0.952245        25.9119 
 632   0.0000       0.954013        25.9600 
 633   0.0000       0.957874        26.0651 
 634   0.0000       0.959730        26.1156 
 635   0.0000       0.960954        26.1489 
 636   0.0000       0.962477        26.1903 
 637   0.0000       0.964807        26.2537 
 638   0.0000       0.967373        26.3236 
 639   0.0000       0.971141        26.4261 
 640   0.0000       0.972029        26.4502 
 641   0.0000       0.976124        26.5617 
 642   0.0000       0.978669        26.6309 
 643   0.0000       0.981389        26.7050 
 644   0.0000       0.984725        26.7957 
 645   0.0000       0.986443        26.8425 
 646   0.0000       0.986858        26.8538 
 647   0.0000       0.990461        26.9518 
 648   0.0000       0.994028        27.0489 
 649   0.0000       0.995923        27.1004 
 650   0.0000       0.997740        27.1499 
 651   0.0000       0.998875        27.1808 
 652   0.0000       1.000637        27.2287 
 653   0.0000       1.002600        27.2821 
 654   0.0000       1.004762        27.3410 
 655   0.0000       1.010423        27.4950 
 656   0.0000       1.010648        27.5011 
 657   0.0000       1.012672        27.5562 
 658   0.0000       1.017995        27.7011 
 659   0.0000       1.019760        27.7491 
 660   0.0000       1.021797        27.8045 
 661   0.0000       1.025023        27.8923 
 662   0.0000       1.025592        27.9078 
 663   0.0000       1.027772        27.9671 
 664   0.0000       1.028580        27.9891 
 665   0.0000       1.032508        28.0960 
 666   0.0000       1.033588        28.1254 
 667   0.0000       1.034967        28.1629 
 668   0.0000       1.037513        28.2322 
 669   0.0000       1.039320        28.2813 
 670   0.0000       1.039685        28.2913 
 671   0.0000       1.042609        28.3708 
 672   0.0000       1.047537        28.5049 
 673   0.0000       1.051746        28.6195 
 674   0.0000       1.052522        28.6406 
 675   0.0000       1.056264        28.7424 
 676   0.0000       1.057696        28.7814 
 677   0.0000       1.060149        28.8481 
 678   0.0000       1.061151        28.8754 
 679   0.0000       1.064615        28.9696 
 680   0.0000       1.067623        29.0515 
 681   0.0000       1.070376        29.1264 
 682   0.0000       1.072251        29.1774 
 683   0.0000       1.075253        29.2591 
 684   0.0000       1.078376        29.3441 
 685   0.0000       1.079780        29.3823 
 686   0.0000       1.082531        29.4572 
 687   0.0000       1.085743        29.5446 
 688   0.0000       1.087022        29.5794 
 689   0.0000       1.089578        29.6489 
 690   0.0000       1.090913        29.6853 
 691   0.0000       1.092757        29.7354 
 692   0.0000       1.094504        29.7830 
 693   0.0000       1.099011        29.9056 
 694   0.0000       1.100768        29.9534 
 695   0.0000       1.103057        30.0157 
 696   0.0000       1.104120        30.0446 
 697   0.0000       1.105810        30.0906 
 698   0.0000       1.108477        30.1632 
 699   0.0000       1.109894        30.2018 
 700   0.0000       1.114100        30.3162 
 701   0.0000       1.117686        30.4138 
 702   0.0000       1.120138        30.4805 
 703   0.0000       1.122202        30.5367 
 704   0.0000       1.123112        30.5614 
 705   0.0000       1.127324        30.6760 
 706   0.0000       1.129692        30.7405 
 707   0.0000       1.133194        30.8358 
 708   0.0000       1.135050        30.8863 
 709   0.0000       1.137437        30.9512 
 710   0.0000       1.140240        31.0275 
 711   0.0000       1.140905        31.0456 
 712   0.0000       1.142206        31.0810 
 713   0.0000       1.146370        31.1943 
 714   0.0000       1.147512        31.2254 
 715   0.0000       1.149616        31.2826 
 716   0.0000       1.152053        31.3489 
 717   0.0000       1.156391        31.4670 
 718   0.0000       1.159062        31.5397 
 719   0.0000       1.161455        31.6048 
 720   0.0000       1.164544        31.6888 
 721   0.0000       1.168704        31.8020 
 722   0.0000       1.171257        31.8715 
 723   0.0000       1.173357        31.9287 
 724   0.0000       1.175051        31.9748 
 725   0.0000       1.178642        32.0725 
 726   0.0000       1.180706        32.1286 
 727   0.0000       1.182747        32.1842 
 728   0.0000       1.183334        32.2001 
 729   0.0000       1.187255        32.3069 
 730   0.0000       1.187963        32.3261 
 731   0.0000       1.191006        32.4089 
 732   0.0000       1.191827        32.4313 
 733   0.0000       1.197341        32.5813 
 734   0.0000       1.200203        32.6592 
 735   0.0000       1.202332        32.7171 
 736   0.0000       1.203898        32.7597 
 737   0.0000       1.207339        32.8534 
 738   0.0000       1.209205        32.9041 
 739   0.0000       1.211385        32.9635 
 740   0.0000       1.216779        33.1102 
 741   0.0000       1.217331        33.1253 
 742   0.0000       1.219237        33.1771 
 743   0.0000       1.222883        33.2763 
 744   0.0000       1.223979        33.3062 
 745   0.0000       1.225851        33.3571 
 746   0.0000       1.229248        33.4495 
 747   0.0000       1.230447        33.4822 
 748   0.0000       1.232329        33.5334 
 749   0.0000       1.236781        33.6545 
 750   0.0000       1.237857        33.6838 
 751   0.0000       1.242334        33.8056 
 752   0.0000       1.247142        33.9365 
 753   0.0000       1.248988        33.9867 
 754   0.0000       1.249700        34.0061 
 755   0.0000       1.254110        34.1261 
 756   0.0000       1.256583        34.1934 
 757   0.0000       1.258546        34.2468 
 758   0.0000       1.263937        34.3935 
 759   0.0000       1.266068        34.4515 
 760   0.0000       1.269280        34.5389 
 761   0.0000       1.271017        34.5861 
 762   0.0000       1.274435        34.6791 
 763   0.0000       1.276683        34.7403 
 764   0.0000       1.278247        34.7829 
 765   0.0000       1.281827        34.8803 
 766   0.0000       1.285348        34.9761 
 767   0.0000       1.287580        35.0368 
 768   0.0000       1.292631        35.1743 
 769   0.0000       1.294979        35.2382 
 770   0.0000       1.295787        35.2602 
 771   0.0000       1.298292        35.3283 
 772   0.0000       1.302309        35.4376 
 773   0.0000       1.302804        35.4511 
 774   0.0000       1.308353        35.6021 
 775   0.0000       1.310171        35.6516 
 776   0.0000       1.314652        35.7735 
 777   0.0000       1.318816        35.8868 
 778   0.0000       1.320752        35.9395 
 779   0.0000       1.321783        35.9675 
 780   0.0000       1.327637        36.1268 
 781   0.0000       1.328977        36.1633 
 782   0.0000       1.331301        36.2265 
 783   0.0000       1.332519        36.2597 
 784   0.0000       1.335780        36.3484 
 785   0.0000       1.340647        36.4809 
 786   0.0000       1.342892        36.5420 
 787   0.0000       1.346769        36.6474 
 788   0.0000       1.349365        36.7181 
 789   0.0000       1.352148        36.7938 
 790   0.0000       1.355745        36.8917 
 791   0.0000       1.357867        36.9495 
 792   0.0000       1.363527        37.1034 
 793   0.0000       1.364091        37.1188 
 794   0.0000       1.368524        37.2394 
 795   0.0000       1.370037        37.2806 
 796   0.0000       1.373887        37.3854 
 797   0.0000       1.376995        37.4699 
 798   0.0000       1.379525        37.5388 
 799   0.0000       1.382173        37.6108 
 800   0.0000       1.383647        37.6509 
 801   0.0000       1.388561        37.7847 
 802   0.0000       1.392298        37.8864 
 803   0.0000       1.398076        38.0436 
 804   0.0000       1.400762        38.1167 
 805   0.0000       1.402496        38.1639 
 806   0.0000       1.404535        38.2193 
 807   0.0000       1.409095        38.3434 
 808   0.0000       1.411030        38.3961 
 809   0.0000       1.416408        38.5424 
 810   0.0000       1.417660        38.5765 
 811   0.0000       1.419663        38.6310 
 812   0.0000       1.422499        38.7082 
 813   0.0000       1.425606        38.7927 
 814   0.0000       1.428980        38.8845 
 815   0.0000       1.431014        38.9399 
 816   0.0000       1.432454        38.9791 
 817   0.0000       1.438591        39.1461 
 818   0.0000       1.439629        39.1743 
 819   0.0000       1.441874        39.2354 
 820   0.0000       1.443290        39.2739 
 821   0.0000       1.447010        39.3751 
 822   0.0000       1.449958        39.4554 
 823   0.0000       1.455860        39.6160 
 824   0.0000       1.457015        39.6474 
 825   0.0000       1.460593        39.7447 
 826   0.0000       1.462139        39.7868 
 827   0.0000       1.465789        39.8861 
 828   0.0000       1.471901        40.0525 
 829   0.0000       1.473050        40.0837 
 830   0.0000       1.477594        40.2074 
 831   0.0000       1.478246        40.2251 
 832   0.0000       1.480553        40.2879 
 833   0.0000       1.483240        40.3610 
 834   0.0000       1.484787        40.4031 
 835   0.0000       1.486486        40.4493 
 836   0.0000       1.490121        40.5483 
 837   0.0000       1.490692        40.5638 
 838   0.0000       1.493966        40.6529 
 839   0.0000       1.497038        40.7365 
 840   0.0000       1.498165        40.7671 
 841   0.0000       1.500780        40.8383 
 842   0.0000       1.501342        40.8536 
 843   0.0000       1.504624        40.9429 
 844   0.0000       1.506574        40.9960 
 845   0.0000       1.510986        41.1160 
 846   0.0000       1.511782        41.1377 
 847   0.0000       1.516123        41.2558 
 848   0.0000       1.516502        41.2661 
 849   0.0000       1.520685        41.3799 
 850   0.0000       1.523798        41.4646 
 851   0.0000       1.525802        41.5192 
 852   0.0000       1.528948        41.6048 
 853   0.0000       1.534551        41.7573 
 854   0.0000       1.534680        41.7608 
 855   0.0000       1.536636        41.8140 
 856   0.0000       1.537694        41.8428 
 857   0.0000       1.539097        41.8810 
 858   0.0000       1.542320        41.9687 
 859   0.0000       1.546641        42.0862 
 860   0.0000       1.549636        42.1677 
 861   0.0000       1.552482        42.2452 
 862   0.0000       1.553522        42.2735 
 863   0.0000       1.554848        42.3096 
 864   0.0000       1.558726        42.4151 
 865   0.0000       1.562995        42.5313 
 866   0.0000       1.566002        42.6131 
 867   0.0000       1.568065        42.6692 
 868   0.0000       1.569886        42.7188 
 869   0.0000       1.572586        42.7923 
 870   0.0000       1.577516        42.9264 
 871   0.0000       1.579330        42.9758 
 872   0.0000       1.581036        43.0222 
 873   0.0000       1.583359        43.0854 
 874   0.0000       1.588572        43.2272 
 875   0.0000       1.593123        43.3511 
 876   0.0000       1.595281        43.4098 
 877   0.0000       1.597660        43.4745 
 878   0.0000       1.599486        43.5242 
 879   0.0000       1.607486        43.7419 
 880   0.0000       1.610993        43.8373 
 881   0.0000       1.612556        43.8799 
 882   0.0000       1.613214        43.8978 
 883   0.0000       1.617559        44.0160 
 884   0.0000       1.621976        44.1362 
 885   0.0000       1.623798        44.1858 
 886   0.0000       1.627188        44.2780 
 887   0.0000       1.629521        44.3415 
 888   0.0000       1.631574        44.3974 
 889   0.0000       1.637221        44.5510 
 890   0.0000       1.639752        44.6199 
 891   0.0000       1.645835        44.7854 
 892   0.0000       1.650756        44.9193 
 893   0.0000       1.658575        45.1321 
 894   0.0000       1.660442        45.1829 
 895   0.0000       1.662539        45.2400 
 896   0.0000       1.664955        45.3057 
 897   0.0000       1.668107        45.3915 
 898   0.0000       1.670571        45.4585 
 899   0.0000       1.674823        45.5743 
 900   0.0000       1.677674        45.6518 
 901   0.0000       1.686425        45.8900 
 902   0.0000       1.687389        45.9162 
 903   0.0000       1.696662        46.1685 
 904   0.0000       1.699835        46.2549 
 905   0.0000       1.700598        46.2756 
 906   0.0000       1.703022        46.3416 
 907   0.0000       1.705510        46.4093 
 908   0.0000       1.707845        46.4728 
 909   0.0000       1.717539        46.7366 
 910   0.0000       1.719656        46.7942 
 911   0.0000       1.723621        46.9021 
 912   0.0000       1.725882        46.9636 
 913   0.0000       1.727315        47.0026 
 914   0.0000       1.729795        47.0701 
 915   0.0000       1.738534        47.3079 
 916   0.0000       1.740272        47.3552 
 917   0.0000       1.744993        47.4837 
 918   0.0000       1.748659        47.5834 
 919   0.0000       1.749723        47.6124 
 920   0.0000       1.754793        47.7503 
 921   0.0000       1.760782        47.9133 
 922   0.0000       1.764185        48.0059 
 923   0.0000       1.766807        48.0773 
 924   0.0000       1.769795        48.1586 
 925   0.0000       1.771800        48.2131 
 926   0.0000       1.772806        48.2405 
 927   0.0000       1.776035        48.3284 
 928   0.0000       1.781276        48.4710 
 929   0.0000       1.786131        48.6031 
 930   0.0000       1.789121        48.6845 
 931   0.0000       1.791118        48.7388 
 932   0.0000       1.794994        48.8443 
 933   0.0000       1.798188        48.9312 
 934   0.0000       1.800424        48.9920 
 935   0.0000       1.802908        49.0596 
 936   0.0000       1.806360        49.1536 
 937   0.0000       1.809067        49.2272 
 938   0.0000       1.812403        49.3180 
 939   0.0000       1.813359        49.3440 
 940   0.0000       1.817120        49.4464 
 941   0.0000       1.819513        49.5115 
 942   0.0000       1.823241        49.6129 
 943   0.0000       1.825450        49.6730 
 944   0.0000       1.832922        49.8764 
 945   0.0000       1.834164        49.9101 
 946   0.0000       1.836631        49.9773 
 947   0.0000       1.838744        50.0348 
 948   0.0000       1.842993        50.1504 
 949   0.0000       1.844784        50.1991 
 950   0.0000       1.847333        50.2685 
 951   0.0000       1.850415        50.3523 
 952   0.0000       1.852970        50.4219 
 953   0.0000       1.853691        50.4415 
 954   0.0000       1.857497        50.5451 
 955   0.0000       1.859475        50.5989 
 956   0.0000       1.861250        50.6472 
 957   0.0000       1.865138        50.7530 
 958   0.0000       1.866953        50.8024 
 959   0.0000       1.871107        50.9154 
 960   0.0000       1.871457        50.9249 
 961   0.0000       1.877528        51.0901 
 962   0.0000       1.880856        51.1807 
 963   0.0000       1.881296        51.1927 
 964   0.0000       1.883450        51.2513 
 965   0.0000       1.888679        51.3936 
 966   0.0000       1.891893        51.4810 
 967   0.0000       1.892317        51.4926 
 968   0.0000       1.895844        51.5885 
 969   0.0000       1.896820        51.6151 
 970   0.0000       1.898773        51.6682 
 971   0.0000       1.900054        51.7031 
 972   0.0000       1.902882        51.7801 
 973   0.0000       1.904800        51.8322 
 974   0.0000       1.908108        51.9223 
 975   0.0000       1.909837        51.9693 
 976   0.0000       1.912743        52.0484 
 977   0.0000       1.912993        52.0552 
 978   0.0000       1.915787        52.1312 
 979   0.0000       1.917360        52.1740 
 980   0.0000       1.920820        52.2682 
 981   0.0000       1.922553        52.3153 
 982   0.0000       1.924515        52.3687 
 983   0.0000       1.927111        52.4393 
 984   0.0000       1.930025        52.5186 
 985   0.0000       1.932215        52.5782 
 986   0.0000       1.932593        52.5885 
 987   0.0000       1.934816        52.6490 
 988   0.0000       1.937734        52.7284 
 989   0.0000       1.940596        52.8063 
 990   0.0000       1.945663        52.9442 
 991   0.0000       1.947216        52.9864 
 992   0.0000       1.949412        53.0462 
 993   0.0000       1.953120        53.1471 
 994   0.0000       1.954927        53.1963 
 995   0.0000       1.956745        53.2457 
 996   0.0000       1.957423        53.2642 
 997   0.0000       1.958524        53.2941 
 998   0.0000       1.960920        53.3594 
 999   0.0000       1.964285        53.4509 
 1000   0.0000       1.968355        53.5617 
 1001   0.0000       1.969294        53.5872 
 1002   0.0000       1.971369        53.6437 
 1003   0.0000       1.972060        53.6625 
 1004   0.0000       1.974414        53.7265 
 1005   0.0000       1.976643        53.7872 
 1006   0.0000       1.977826        53.8194 
 1007   0.0000       1.978739        53.8442 
 1008   0.0000       1.981299        53.9139 
 1009   0.0000       1.982870        53.9566 
 1010   0.0000       1.985806        54.0365 
 1011   0.0000       1.989630        54.1406 
 1012   0.0000       1.991109        54.1808 
 1013   0.0000       1.992472        54.2179 
 1014   0.0000       1.993699        54.2513 
 1015   0.0000       1.994912        54.2843 
 1016   0.0000       1.998397        54.3792 
 1017   0.0000       1.999571        54.4111 
 1018   0.0000       2.003624        54.5214 
 1019   0.0000       2.007340        54.6225 
 1020   0.0000       2.007800        54.6350 
 1021   0.0000       2.011714        54.7415 
 1022   0.0000       2.012591        54.7654 
 1023   0.0000       2.013023        54.7771 
 1024   0.0000       2.016609        54.8747 
 1025   0.0000       2.018912        54.9374 
 1026   0.0000       2.020591        54.9831 
 1027   0.0000       2.021902        55.0188 
 1028   0.0000       2.025368        55.1131 
 1029   0.0000       2.027459        55.1700 
 1030   0.0000       2.029640        55.2293 
 1031   0.0000       2.031056        55.2678 
 1032   0.0000       2.032931        55.3189 
 1033   0.0000       2.035844        55.3981 
 1034   0.0000       2.037667        55.4477 
 1035   0.0000       2.040603        55.5276 
 1036   0.0000       2.040970        55.5376 
 1037   0.0000       2.041898        55.5629 
 1038   0.0000       2.043727        55.6126 
 1039   0.0000       2.045453        55.6596 
 1040   0.0000       2.047492        55.7151 
 1041   0.0000       2.048149        55.7330 
 1042   0.0000       2.051993        55.8376 
 1043   0.0000       2.052913        55.8626 
 1044   0.0000       2.055996        55.9465 
 1045   0.0000       2.060042        56.0566 
 1046   0.0000       2.060408        56.0666 
 1047   0.0000       2.061686        56.1013 
 1048   0.0000       2.063209        56.1428 
 1049   0.0000       2.064522        56.1785 
 1050   0.0000       2.065968        56.2178 
 1051   0.0000       2.068882        56.2971 
 1052   0.0000       2.071440        56.3667 
 1053   0.0000       2.073202        56.4147 
 1054   0.0000       2.075986        56.4905 
 1055   0.0000       2.079128        56.5759 
 1056   0.0000       2.081342        56.6362 
 1057   0.0000       2.084443        56.7206 
 1058   0.0000       2.086594        56.7791 
 1059   0.0000       2.089786        56.8660 
 1060   0.0000       2.090408        56.8829 
 1061   0.0000       2.093613        56.9701 
 1062   0.0000       2.094570        56.9961 
 1063   0.0000       2.097100        57.0650 
 1064   0.0000       2.099385        57.1272 
 1065   0.0000       2.100187        57.1490 
 1066   0.0000       2.102433        57.2101 
 1067   0.0000       2.104099        57.2555 
 1068   0.0000       2.106455        57.3195 
 1069   0.0000       2.108890        57.3858 
 1070   0.0000       2.110754        57.4365 
 1071   0.0000       2.112764        57.4912 
 1072   0.0000       2.115301        57.5603 
 1073   0.0000       2.116919        57.6043 
 1074   0.0000       2.118349        57.6432 
 1075   0.0000       2.120172        57.6928 
 1076   0.0000       2.120950        57.7140 
 1077   0.0000       2.123852        57.7929 
 1078   0.0000       2.125616        57.8410 
 1079   0.0000       2.127973        57.9051 
 1080   0.0000       2.129536        57.9476 
 1081   0.0000       2.132565        58.0301 
 1082   0.0000       2.134142        58.0730 
 1083   0.0000       2.137209        58.1564 
 1084   0.0000       2.138759        58.1986 
 1085   0.0000       2.139368        58.2152 
 1086   0.0000       2.140222        58.2384 
 1087   0.0000       2.140434        58.2442 
 1088   0.0000       2.143686        58.3327 
 1089   0.0000       2.147377        58.4331 
 1090   0.0000       2.150219        58.5104 
 1091   0.0000       2.151205        58.5373 
 1092   0.0000       2.151827        58.5542 
 1093   0.0000       2.155139        58.6443 
 1094   0.0000       2.157493        58.7084 
 1095   0.0000       2.159736        58.7694 
 1096   0.0000       2.162138        58.8348 
 1097   0.0000       2.162529        58.8454 
 1098   0.0000       2.165189        58.9178 
 1099   0.0000       2.167985        58.9939 
 1100   0.0000       2.169986        59.0483 
 1101   0.0000       2.170856        59.0720 
 1102   0.0000       2.172824        59.1255 
 1103   0.0000       2.175103        59.1876 
 1104   0.0000       2.176078        59.2141 
 1105   0.0000       2.177732        59.2591 
 1106   0.0000       2.178894        59.2907 
 1107   0.0000       2.181270        59.3554 
 1108   0.0000       2.186486        59.4973 
 1109   0.0000       2.187245        59.5180 
 1110   0.0000       2.189258        59.5727 
 1111   0.0000       2.190479        59.6060 
 1112   0.0000       2.191322        59.6289 
 1113   0.0000       2.193743        59.6948 
 1114   0.0000       2.197282        59.7911 
 1115   0.0000       2.199454        59.8502 
 1116   0.0000       2.200341        59.8743 
 1117   0.0000       2.202242        59.9261 
 1118   0.0000       2.203889        59.9709 
 1119   0.0000       2.206585        60.0442 
 1120   0.0000       2.208136        60.0864 
 1121   0.0000       2.211871        60.1881 
 1122   0.0000       2.214061        60.2477 
 1123   0.0000       2.215902        60.2978 
 1124   0.0000       2.216434        60.3122 
 1125   0.0000       2.219121        60.3854 
 1126   0.0000       2.220527        60.4236 
 1127   0.0000       2.220717        60.4288 
 1128   0.0000       2.221448        60.4487 
 1129   0.0000       2.222978        60.4903 
 1130   0.0000       2.226388        60.5831 
 1131   0.0000       2.230266        60.6886 
 1132   0.0000       2.232145        60.7397 
 1133   0.0000       2.234164        60.7947 
 1134   0.0000       2.236516        60.8587 
 1135   0.0000       2.237096        60.8745 
 1136   0.0000       2.239925        60.9515 
 1137   0.0000       2.241378        60.9910 
 1138   0.0000       2.245066        61.0914 
 1139   0.0000       2.248631        61.1884 
 1140   0.0000       2.249708        61.2177 
 1141   0.0000       2.251726        61.2726 
 1142   0.0000       2.253753        61.3277 
 1143   0.0000       2.253977        61.3338 
 1144   0.0000       2.255613        61.3783 
 1145   0.0000       2.260204        61.5033 
 1146   0.0000       2.261458        61.5374 
 1147   0.0000       2.263729        61.5992 
 1148   0.0000       2.267960        61.7143 
 1149   0.0000       2.270699        61.7889 
 1150   0.0000       2.274007        61.8789 
 1151   0.0000       2.275800        61.9277 
 1152   0.0000       2.277896        61.9847 
 1153   0.0000       2.282009        62.0966 
 1154   0.0000       2.284029        62.1516 
 1155   0.0000       2.286160        62.2096 
 1156   0.0000       2.287395        62.2432 
 1157   0.0000       2.288075        62.2617 
 1158   0.0000       2.289856        62.3101 
 1159   0.0000       2.292948        62.3943 
 1160   0.0000       2.295456        62.4625 
 1161   0.0000       2.299123        62.5623 
 1162   0.0000       2.299803        62.5808 
 1163   0.0000       2.302076        62.6427 
 1164   0.0000       2.304637        62.7124 
 1165   0.0000       2.305284        62.7300 
 1166   0.0000       2.308862        62.8273 
 1167   0.0000       2.310810        62.8803 
 1168   0.0000       2.313422        62.9514 
 1169   0.0000       2.315455        63.0067 
 1170   0.0000       2.318375        63.0862 
 1171   0.0000       2.319619        63.1200 
 1172   0.0000       2.321666        63.1757 
 1173   0.0000       2.326461        63.3062 
 1174   0.0000       2.328296        63.3561 
 1175   0.0000       2.330754        63.4230 
 1176   0.0000       2.330826        63.4250 
 1177   0.0000       2.333564        63.4995 
 1178   0.0000       2.335830        63.5612 
 1179   0.0000       2.338643        63.6377 
 1180   0.0000       2.341437        63.7137 
 1181   0.0000       2.345757        63.8313 
 1182   0.0000       2.347144        63.8690 
 1183   0.0000       2.349560        63.9348 
 1184   0.0000       2.351993        64.0010 
 1185   0.0000       2.354176        64.0604 
 1186   0.0000       2.357647        64.1548 
 1187   0.0000       2.359060        64.1933 
 1188   0.0000       2.359871        64.2154 
 1189   0.0000       2.363093        64.3030 
 1190   0.0000       2.364677        64.3461 
 1191   0.0000       2.370827        64.5135 
 1192   0.0000       2.371922        64.5433 
 1193   0.0000       2.375672        64.6453 
 1194   0.0000       2.376988        64.6811 
 1195   0.0000       2.380175        64.7678 
 1196   0.0000       2.385802        64.9210 
 1197   0.0000       2.388077        64.9829 
 1198   0.0000       2.389495        65.0215 
 1199   0.0000       2.392339        65.0988 
 1200   0.0000       2.394867        65.1677 
 1201   0.0000       2.397485        65.2389 
 1202   0.0000       2.401824        65.3570 
 1203   0.0000       2.404967        65.4425 
 1204   0.0000       2.406345        65.4800 
 1205   0.0000       2.409405        65.5632 
 1206   0.0000       2.410870        65.6031 
 1207   0.0000       2.412829        65.6564 
 1208   0.0000       2.419424        65.8359 
 1209   0.0000       2.421478        65.8918 
 1210   0.0000       2.423170        65.9378 
 1211   0.0000       2.427266        66.0493 
 1212   0.0000       2.428725        66.0890 
 1213   0.0000       2.433994        66.2324 
 1214   0.0000       2.437654        66.3319 
 1215   0.0000       2.438589        66.3574 
 1216   0.0000       2.442344        66.4595 
 1217   0.0000       2.446050        66.5604 
 1218   0.0000       2.451063        66.6968 
 1219   0.0000       2.451888        66.7193 
 1220   0.0000       2.453559        66.7647 
 1221   0.0000       2.455887        66.8281 
 1222   0.0000       2.459521        66.9270 
 1223   0.0000       2.462141        66.9983 
 1224   0.0000       2.465829        67.0986 
 1225   0.0000       2.468335        67.1668 
 1226   0.0000       2.471815        67.2615 
 1227   0.0000       2.473893        67.3180 
 1228   0.0000       2.478121        67.4331 
 1229   0.0000       2.479810        67.4791 
 1230   0.0000       2.482698        67.5576 
 1231   0.0000       2.484414        67.6043 
 1232   0.0000       2.489677        67.7476 
 1233   0.0000       2.495345        67.9018 
 1234   0.0000       2.498832        67.9967 
 1235   0.0000       2.501703        68.0748 
 1236   0.0000       2.503200        68.1155 
 1237   0.0000       2.506080        68.1939 
 1238   0.0000       2.511062        68.3295 
 1239   0.0000       2.514814        68.4316 
 1240   0.0000       2.519447        68.5576 
 1241   0.0000       2.520791        68.5942 
 1242   0.0000       2.526841        68.7588 
 1243   0.0000       2.528588        68.8064 
 1244   0.0000       2.530611        68.8614 
 1245   0.0000       2.535420        68.9923 
 1246   0.0000       2.538764        69.0833 
 1247   0.0000       2.541735        69.1641 
 1248   0.0000       2.547632        69.3246 
 1249   0.0000       2.550131        69.3926 
 1250   0.0000       2.557451        69.5918 
 1251   0.0000       2.559482        69.6470 
 1252   0.0000       2.561870        69.7120 
 1253   0.0000       2.565838        69.8200 
 1254   0.0000       2.570183        69.9382 
 1255   0.0000       2.571554        69.9755 
 1256   0.0000       2.576965        70.1228 
 1257   0.0000       2.581398        70.2434 
 1258   0.0000       2.585341        70.3507 
 1259   0.0000       2.588364        70.4330 
 1260   0.0000       2.590249        70.4843 
 1261   0.0000       2.595634        70.6308 
 1262   0.0000       2.602652        70.8218 
 1263   0.0000       2.609052        70.9959 
 1264   0.0000       2.610179        71.0266 
 1265   0.0000       2.616886        71.2091 
 1266   0.0000       2.617726        71.2319 
 1267   0.0000       2.625275        71.4374 
 1268   0.0000       2.628085        71.5138 
 1269   0.0000       2.630713        71.5853 
 1270   0.0000       2.635667        71.7202 
 1271   0.0000       2.637935        71.7819 
 1272   0.0000       2.642655        71.9103 
 1273   0.0000       2.652051        72.1660 
 1274   0.0000       2.654644        72.2365 
 1275   0.0000       2.658920        72.3529 
 1276   0.0000       2.661659        72.4274 
 1277   0.0000       2.670862        72.6778 
 1278   0.0000       2.677251        72.8517 
 1279   0.0000       2.683970        73.0345 
 1280   0.0000       2.686222        73.0958 
 1281   0.0000       2.688999        73.1714 
 1282   0.0000       2.698209        73.4220 
 1283   0.0000       2.699783        73.4648 
 1284   0.0000       2.707044        73.6624 
 1285   0.0000       2.708573        73.7040 
 1286   0.0000       2.722207        74.0750 
 1287   0.0000       2.734467        74.4086 
 1288   0.0000       2.747168        74.7542 
 1289   0.0000       2.752445        74.8978 
 1290   0.0000       2.758089        75.0514 
 1291   0.0000       2.768205        75.3267 
 1292   0.0000       2.773638        75.4745 
 1293   0.0000       2.774982        75.5111 
 1294   0.0000       2.783428        75.7409 
 1295   0.0000       2.791623        75.9639 
 1296   0.0000       2.802594        76.2625 
 1297   0.0000       2.810131        76.4676 
 1298   0.0000       2.818915        76.7066 
 1299   0.0000       2.828710        76.9731 
 1300   0.0000       2.838290        77.2338 
 1301   0.0000       2.844105        77.3920 
 1302   0.0000       2.856430        77.7274 
 1303   0.0000       2.877325        78.2960 
 1304   0.0000       2.890847        78.6640 
 1305   0.0000       2.912641        79.2570 
 1306   0.0000       2.928953        79.7009 
 1307   0.0000       2.938801        79.9688 
 1308   0.0000       2.946369        80.1748 
 1309   0.0000       2.949233        80.2527 
 1310   0.0000       2.979494        81.0762 
 1311   0.0000       3.009481        81.8921 
 1312   0.0000       3.014308        82.0235 
 1313   0.0000       3.041257        82.7568 
 1314   0.0000       3.067272        83.4647 
 1315   0.0000       3.086959        84.0004 
 1316   0.0000       3.100191        84.3605 
 1317   0.0000       3.108982        84.5997 
 1318   0.0000       3.129914        85.1693 
 1319   0.0000       3.143850        85.5485 
 1320   0.0000       3.161490        86.0285 
 1321   0.0000       3.179336        86.5141 
 1322   0.0000       3.191700        86.8506 
 1323   0.0000       3.192718        86.8783 
 1324   0.0000       3.203226        87.1642 
 1325   0.0000       3.212339        87.4122 
 1326   0.0000       3.222760        87.6957 
 1327   0.0000       3.225329        87.7657 
 1328   0.0000       3.232585        87.9631 
 1329   0.0000       3.236762        88.0768 
 1330   0.0000       3.241590        88.2081 
 1331   0.0000       3.246902        88.3527 
 1332   0.0000       3.250258        88.4440 
 1333   0.0000       3.254286        88.5536 
 1334   0.0000       3.259102        88.6847 
 1335   0.0000       3.266746        88.8927 
 1336   0.0000       3.273391        89.0735 
 1337   0.0000       3.277577        89.1874 
 1338   0.0000       3.281039        89.2816 
 1339   0.0000       3.285745        89.4097 
 1340   0.0000       3.288659        89.4890 
 1341   0.0000       3.294092        89.6368 
 1342   0.0000       3.297055        89.7174 
 1343   0.0000       3.303071        89.8811 
 1344   0.0000       3.304645        89.9240 
 1345   0.0000       3.308049        90.0166 
 1346   0.0000       3.313379        90.1616 
 1347   0.0000       3.318449        90.2996 
 1348   0.0000       3.321540        90.3837 
 1349   0.0000       3.327653        90.5500 
 1350   0.0000       3.333800        90.7173 
 1351   0.0000       3.338935        90.8570 
 1352   0.0000       3.340985        90.9128 
 1353   0.0000       3.347337        91.0857 
 1354   0.0000       3.352021        91.2131 
 1355   0.0000       3.355065        91.2960 
 1356   0.0000       3.357791        91.3701 
 1357   0.0000       3.359911        91.4278 
 1358   0.0000       3.364880        91.5630 
 1359   0.0000       3.371117        91.7328 
 1360   0.0000       3.373262        91.7911 
 1361   0.0000       3.375591        91.8545 
 1362   0.0000       3.376889        91.8898 
 1363   0.0000       3.380988        92.0014 
 1364   0.0000       3.384604        92.0998 
 1365   0.0000       3.390207        92.2522 
 1366   0.0000       3.392429        92.3127 
 1367   0.0000       3.395680        92.4012 
 1368   0.0000       3.396286        92.4176 
 1369   0.0000       3.400300        92.5269 
 1370   0.0000       3.402818        92.5954 
 1371   0.0000       3.407449        92.7214 
 1372   0.0000       3.410764        92.8116 
 1373   0.0000       3.413127        92.8759 
 1374   0.0000       3.414369        92.9097 
 1375   0.0000       3.419555        93.0508 
 1376   0.0000       3.424383        93.1822 
 1377   0.0000       3.425643        93.2165 
 1378   0.0000       3.429800        93.3296 
 1379   0.0000       3.432593        93.4056 
 1380   0.0000       3.434871        93.4676 
 1381   0.0000       3.439098        93.5826 
 1382   0.0000       3.442275        93.6691 
 1383   0.0000       3.446966        93.7967 
 1384   0.0000       3.449877        93.8759 
 1385   0.0000       3.452418        93.9451 
 1386   0.0000       3.454981        94.0148 
 1387   0.0000       3.456611        94.0592 
 1388   0.0000       3.460016        94.1518 
 1389   0.0000       3.463889        94.2572 
 1390   0.0000       3.467983        94.3686 
 1391   0.0000       3.470782        94.4448 
 1392   0.0000       3.472126        94.4814 
 1393   0.0000       3.475285        94.5673 
 1394   0.0000       3.477187        94.6191 
 1395   0.0000       3.482393        94.7607 
 1396   0.0000       3.483740        94.7974 
 1397   0.0000       3.486269        94.8662 
 1398   0.0000       3.491944        95.0206 
 1399   0.0000       3.493094        95.0519 
 1400   0.0000       3.497417        95.1696 
 1401   0.0000       3.498533        95.1999 
 1402   0.0000       3.500968        95.2662 
 1403   0.0000       3.505303        95.3841 
 1404   0.0000       3.508239        95.4640 
 1405   0.0000       3.509108        95.4877 
 1406   0.0000       3.513401        95.6045 
 1407   0.0000       3.516531        95.6897 
 1408   0.0000       3.518607        95.7462 
 1409   0.0000       3.521099        95.8140 
 1410   0.0000       3.523819        95.8880 
 1411   0.0000       3.528530        96.0162 
 1412   0.0000       3.528755        96.0223 
 1413   0.0000       3.533521        96.1520 
 1414   0.0000       3.534607        96.1815 
 1415   0.0000       3.538516        96.2879 
 1416   0.0000       3.543938        96.4355 
 1417   0.0000       3.544566        96.4526 
 1418   0.0000       3.549393        96.5839 
 1419   0.0000       3.553383        96.6925 
 1420   0.0000       3.556239        96.7702 
 1421   0.0000       3.563273        96.9616 
 1422   0.0000       3.567801        97.0848 
 1423   0.0000       3.569024        97.1181 
 1424   0.0000       3.572880        97.2230 
 1425   0.0000       3.578149        97.3664 
 1426   0.0000       3.582516        97.4852 
 1427   0.0000       3.585439        97.5648 
 1428   0.0000       3.587286        97.6150 
 1429   0.0000       3.591936        97.7415 
 1430   0.0000       3.594720        97.8173 
 1431   0.0000       3.597861        97.9028 
 1432   0.0000       3.599498        97.9473 
 1433   0.0000       3.602488        98.0287 
 1434   0.0000       3.604011        98.0701 
 1435   0.0000       3.605928        98.1223 
 1436   0.0000       3.607869        98.1751 
 1437   0.0000       3.614560        98.3572 
 1438   0.0000       3.615145        98.3731 
 1439   0.0000       3.618615        98.4675 
 1440   0.0000       3.620993        98.5322 
 1441   0.0000       3.625189        98.6464 
 1442   0.0000       3.626549        98.6834 
 1443   0.0000       3.627945        98.7214 
 1444   0.0000       3.630959        98.8034 
 1445   0.0000       3.635175        98.9182 
 1446   0.0000       3.638570        99.0105 
 1447   0.0000       3.648551        99.2821 
 1448   0.0000       3.650237        99.3280 
 1449   0.0000       3.652537        99.3906 
 1450   0.0000       3.654965        99.4566 
 1451   0.0000       3.658941        99.5648 
 1452   0.0000       3.661449        99.6331 
 1453   0.0000       3.665658        99.7476 
 1454   0.0000       3.666931        99.7823 
 1455   0.0000       3.671060        99.8946 
 1456   0.0000       3.672976        99.9468 
 1457   0.0000       3.675867       100.0254 
 1458   0.0000       3.679054       100.1121 
 1459   0.0000       3.681407       100.1762 
 1460   0.0000       3.684911       100.2715 
 1461   0.0000       3.687980       100.3550 
 1462   0.0000       3.689799       100.4045 
 1463   0.0000       3.692723       100.4841 
 1464   0.0000       3.694158       100.5231 
 1465   0.0000       3.694870       100.5425 
 1466   0.0000       3.698160       100.6321 
 1467   0.0000       3.704809       100.8130 
 1468   0.0000       3.711082       100.9837 
 1469   0.0000       3.713797       101.0576 
 1470   0.0000       3.715534       101.1048 
 1471   0.0000       3.718928       101.1972 
 1472   0.0000       3.721698       101.2725 
 1473   0.0000       3.722470       101.2935 
 1474   0.0000       3.728486       101.4573 
 1475   0.0000       3.731608       101.5422 
 1476   0.0000       3.732927       101.5781 
 1477   0.0000       3.735748       101.6549 
 1478   0.0000       3.740156       101.7748 
 1479   0.0000       3.740821       101.7929 
 1480   0.0000       3.745712       101.9260 
 1481   0.0000       3.747271       101.9684 
 1482   0.0000       3.749868       102.0391 
 1483   0.0000       3.752094       102.0997 
 1484   0.0000       3.757375       102.2434 
 1485   0.0000       3.758987       102.2872 
 1486   0.0000       3.760563       102.3301 
 1487   0.0000       3.766768       102.4990 
 1488   0.0000       3.769917       102.5847 
 1489   0.0000       3.776360       102.7600 
 1490   0.0000       3.779136       102.8355 
 1491   0.0000       3.779536       102.8464 
 1492   0.0000       3.783527       102.9550 
 1493   0.0000       3.786816       103.0445 
 1494   0.0000       3.787605       103.0660 
 1495   0.0000       3.794352       103.2496 
 1496   0.0000       3.798804       103.3707 
 1497   0.0000       3.800940       103.4288 
 1498   0.0000       3.805837       103.5621 
 1499   0.0000       3.808265       103.6282 
 1500   0.0000       3.810895       103.6997 
 1501   0.0000       3.813561       103.7723 
 1502   0.0000       3.816917       103.8636 
 1503   0.0000       3.821504       103.9884 
 1504   0.0000       3.822324       104.0107 
 1505   0.0000       3.824277       104.0639 
 1506   0.0000       3.827017       104.1384 
 1507   0.0000       3.832888       104.2982 
 1508   0.0000       3.834196       104.3338 
 1509   0.0000       3.836130       104.3864 
 1510   0.0000       3.838406       104.4483 
 1511   0.0000       3.840876       104.5155 
 1512   0.0000       3.842784       104.5675 
 1513   0.0000       3.844714       104.6200 
 1514   0.0000       3.848701       104.7285 
 1515   0.0000       3.851149       104.7951 
 1516   0.0000       3.855767       104.9208 
 1517   0.0000       3.859308       105.0171 
 1518   0.0000       3.859698       105.0277 
 1519   0.0000       3.862948       105.1162 
 1520   0.0000       3.866496       105.2127 
 1521   0.0000       3.867520       105.2406 
 1522   0.0000       3.868550       105.2686 
 1523   0.0000       3.869913       105.3057 
 1524   0.0000       3.873494       105.4031 
 1525   0.0000       3.874868       105.4405 
 1526   0.0000       3.879366       105.5629 
 1527   0.0000       3.882015       105.6350 
 1528   0.0000       3.886545       105.7583 
 1529   0.0000       3.889076       105.8271 
 1530   0.0000       3.892203       105.9122 
 1531   0.0000       3.893668       105.9521 
 1532   0.0000       3.895850       106.0115 
 1533   0.0000       3.902139       106.1826 
 1534   0.0000       3.904449       106.2455 
 1535   0.0000       3.906072       106.2896 
 1536   0.0000       3.908981       106.3688 
 1537   0.0000       3.911391       106.4344 
 1538   0.0000       3.911502       106.4374 
 1539   0.0000       3.914289       106.5132 
 1540   0.0000       3.917317       106.5956 
 1541   0.0000       3.921930       106.7212 
 1542   0.0000       3.926682       106.8504 
 1543   0.0000       3.928494       106.8998 
 1544   0.0000       3.928859       106.9097 
 1545   0.0000       3.931322       106.9767 
 1546   0.0000       3.931652       106.9857 
 1547   0.0000       3.933553       107.0374 
 1548   0.0000       3.935673       107.0951 
 1549   0.0000       3.936898       107.1285 
 1550   0.0000       3.942296       107.2753 
 1551   0.0000       3.944362       107.3316 
 1552   0.0000       3.946405       107.3871 
 1553   0.0000       3.947988       107.4302 
 1554   0.0000       3.950321       107.4937 
 1555   0.0000       3.954424       107.6053 
 1556   0.0000       3.957152       107.6796 
 1557   0.0000       3.960562       107.7724 
 1558   0.0000       3.962854       107.8347 
 1559   0.0000       3.963650       107.8564 
 1560   0.0000       3.964264       107.8731 
 1561   0.0000       3.968257       107.9818 
 1562   0.0000       3.969337       108.0111 
 1563   0.0000       3.970656       108.0470 
 1564   0.0000       3.974336       108.1472 
 1565   0.0000       3.976889       108.2167 
 1566   0.0000       3.979422       108.2856 
 1567   0.0000       3.981005       108.3287 
 1568   0.0000       3.985088       108.4398 
 1569   0.0000       3.987297       108.4999 
 1570   0.0000       3.988107       108.5219 
 1571   0.0000       3.991662       108.6187 
 1572   0.0000       3.992862       108.6513 
 1573   0.0000       3.993883       108.6791 
 1574   0.0000       3.995380       108.7198 
 1575   0.0000       3.999550       108.8333 
 1576   0.0000       4.002545       108.9148 
 1577   0.0000       4.003702       108.9463 
 1578   0.0000       4.005559       108.9968 
 1579   0.0000       4.011620       109.1617 
 1580   0.0000       4.012177       109.1769 
 1581   0.0000       4.014414       109.2378 
 1582   0.0000       4.015746       109.2740 
 1583   0.0000       4.018674       109.3537 
 1584   0.0000       4.020809       109.4118 
 1585   0.0000       4.024335       109.5077 
 1586   0.0000       4.026522       109.5672 
 1587   0.0000       4.028236       109.6139 
 1588   0.0000       4.030051       109.6633 
 1589   0.0000       4.031341       109.6984 
 1590   0.0000       4.034202       109.7762 
 1591   0.0000       4.035928       109.8232 
 1592   0.0000       4.038963       109.9058 
 1593   0.0000       4.042013       109.9888 
 1594   0.0000       4.043390       110.0262 
 1595   0.0000       4.047300       110.1326 
 1596   0.0000       4.050460       110.2186 
 1597   0.0000       4.051715       110.2528 
 1598   0.0000       4.053437       110.2996 
 1599   0.0000       4.053715       110.3072 
 1600   0.0000       4.055407       110.3532 
 1601   0.0000       4.060231       110.4845 
 1602   0.0000       4.063317       110.5685 
 1603   0.0000       4.063904       110.5845 
 1604   0.0000       4.064982       110.6138 
 1605   0.0000       4.067229       110.6749 
 1606   0.0000       4.068041       110.6970 
 1607   0.0000       4.071496       110.7910 
 1608   0.0000       4.074428       110.8708 
 1609   0.0000       4.077990       110.9678 
 1610   0.0000       4.079507       111.0090 
 1611   0.0000       4.081604       111.0661 
 1612   0.0000       4.086268       111.1930 
 1613   0.0000       4.086654       111.2035 
 1614   0.0000       4.089189       111.2725 
 1615   0.0000       4.091985       111.3486 
 1616   0.0000       4.095141       111.4345 
 1617   0.0000       4.096330       111.4668 
 1618   0.0000       4.096633       111.4751 
 1619   0.0000       4.099049       111.5408 
 1620   0.0000       4.101022       111.5945 
 1621   0.0000       4.101699       111.6129 
 1622   0.0000       4.102860       111.6445 
 1623   0.0000       4.105464       111.7154 
 1624   0.0000       4.106748       111.7503 
 1625   0.0000       4.110231       111.8451 
 1626   0.0000       4.113223       111.9265 
 1627   0.0000       4.114536       111.9622 
 1628   0.0000       4.117892       112.0535 
 1629   0.0000       4.120028       112.1116 
 1630   0.0000       4.123471       112.2054 
 1631   0.0000       4.124837       112.2425 
 1632   0.0000       4.128180       112.3335 
 1633   0.0000       4.130374       112.3932 
 1634   0.0000       4.132998       112.4646 
 1635   0.0000       4.136140       112.5501 
 1636   0.0000       4.138628       112.6178 
 1637   0.0000       4.139893       112.6522 
 1638   0.0000       4.146242       112.8250 
 1639   0.0000       4.148014       112.8732 
 1640   0.0000       4.149979       112.9267 
 1641   0.0000       4.151155       112.9587 
 1642   0.0000       4.154003       113.0362 
 1643   0.0000       4.158023       113.1456 
 1644   0.0000       4.160056       113.2009 
 1645   0.0000       4.162938       113.2793 
 1646   0.0000       4.163700       113.3000 
 1647   0.0000       4.167259       113.3969 
 1648   0.0000       4.168309       113.4254 
 1649   0.0000       4.172947       113.5516 
 1650   0.0000       4.177345       113.6713 
 1651   0.0000       4.179276       113.7239 
 1652   0.0000       4.183435       113.8370 
 1653   0.0000       4.186141       113.9107 
 1654   0.0000       4.187730       113.9539 
 1655   0.0000       4.189248       113.9952 
 1656   0.0000       4.192341       114.0794 
 1657   0.0000       4.194727       114.1443 
 1658   0.0000       4.197549       114.2211 
 1659   0.0000       4.200354       114.2974 
 1660   0.0000       4.202154       114.3464 
 1661   0.0000       4.207699       114.4973 
 1662   0.0000       4.212438       114.6263 
 1663   0.0000       4.214184       114.6738 
 1664   0.0000       4.214678       114.6872 
 1665   0.0000       4.217010       114.7507 
 1666   0.0000       4.219889       114.8290 
 1667   0.0000       4.224008       114.9411 
 1668   0.0000       4.226717       115.0148 
 1669   0.0000       4.230720       115.1237 
 1670   0.0000       4.232245       115.1653 
 1671   0.0000       4.234926       115.2382 
 1672   0.0000       4.238374       115.3320 
 1673   0.0000       4.240083       115.3785 
 1674   0.0000       4.242734       115.4507 
 1675   0.0000       4.249274       115.6286 
 1676   0.0000       4.251309       115.6840 
 1677   0.0000       4.256751       115.8321 
 1678   0.0000       4.258218       115.8720 
 1679   0.0000       4.262645       115.9925 
 1680   0.0000       4.263244       116.0088 
 1681   0.0000       4.265373       116.0667 
 1682   0.0000       4.268771       116.1592 
 1683   0.0000       4.273723       116.2939 
 1684   0.0000       4.276714       116.3753 
 1685   0.0000       4.278438       116.4222 
 1686   0.0000       4.280441       116.4767 
 1687   0.0000       4.284682       116.5921 
 1688   0.0000       4.289908       116.7343 
 1689   0.0000       4.290922       116.7619 
 1690   0.0000       4.294123       116.8490 
 1691   0.0000       4.300100       117.0117 
 1692   0.0000       4.303339       117.0998 
 1693   0.0000       4.306060       117.1738 
 1694   0.0000       4.306626       117.1893 
 1695   0.0000       4.312161       117.3399 
 1696   0.0000       4.318467       117.5115 
 1697   0.0000       4.325608       117.7058 
 1698   0.0000       4.331991       117.8795 
 1699   0.0000       4.333113       117.9100 
 1700   0.0000       4.335663       117.9794 
 1701   0.0000       4.339617       118.0870 
 1702   0.0000       4.346625       118.2777 
 1703   0.0000       4.348942       118.3407 
 1704   0.0000       4.354057       118.4799 
 1705   0.0000       4.356461       118.5453 
 1706   0.0000       4.361116       118.6720 
 1707   0.0000       4.363422       118.7348 
 1708   0.0000       4.373275       119.0029 
 1709   0.0000       4.375667       119.0680 
 1710   0.0000       4.382792       119.2618 
 1711   0.0000       4.386160       119.3535 
 1712   0.0000       4.388772       119.4246 
 1713   0.0000       4.391313       119.4937 
 1714   0.0000       4.394748       119.5872 
 1715   0.0000       4.403980       119.8384 
 1716   0.0000       4.413758       120.1045 
 1717   0.0000       4.415044       120.1394 
 1718   0.0000       4.418806       120.2418 
 1719   0.0000       4.423366       120.3659 
 1720   0.0000       4.430273       120.5539 
 1721   0.0000       4.432041       120.6020 
 1722   0.0000       4.440943       120.8442 
 1723   0.0000       4.448455       121.0486 
 1724   0.0000       4.449581       121.0792 
 1725   0.0000       4.452519       121.1592 
 1726   0.0000       4.463830       121.4670 
 1727   0.0000       4.470423       121.6464 
 1728   0.0000       4.473259       121.7236 
 1729   0.0000       4.477145       121.8293 
 1730   0.0000       4.478125       121.8560 
 1731   0.0000       4.482912       121.9862 
 1732   0.0000       4.487890       122.1217 
 1733   0.0000       4.495435       122.3270 
 1734   0.0000       4.498026       122.3975 
 1735   0.0000       4.506471       122.6273 
 1736   0.0000       4.509393       122.7068 
 1737   0.0000       4.513246       122.8117 
 1738   0.0000       4.520964       123.0217 
 1739   0.0000       4.525384       123.1420 
 1740   0.0000       4.528045       123.2144 
 1741   0.0000       4.536055       123.4323 
 1742   0.0000       4.541542       123.5816 
 1743   0.0000       4.549014       123.7850 
 1744   0.0000       4.553252       123.9003 
 1745   0.0000       4.567905       124.2990 
 1746   0.0000       4.573125       124.4410 
 1747   0.0000       4.574048       124.4662 
 1748   0.0000       4.575714       124.5115 
 1749   0.0000       4.581712       124.6747 
 1750   0.0000       4.593130       124.9854 
 1751   0.0000       4.604969       125.3076 
 1752   0.0000       4.612681       125.5174 
 1753   0.0000       4.616152       125.6119 
 1754   0.0000       4.631279       126.0235 
 1755   0.0000       4.637928       126.2044 
 1756   0.0000       4.642273       126.3227 
 1757   0.0000       4.647633       126.4685 
 1758   0.0000       4.649381       126.5161 
 1759   0.0000       4.651429       126.5718 
 1760   0.0000       4.659717       126.7973 
 1761   0.0000       4.666396       126.9791 
 1762   0.0000       4.668477       127.0357 
 1763   0.0000       4.675495       127.2267 
 1764   0.0000       4.679237       127.3285 
 1765   0.0000       4.683544       127.4457 
 1766   0.0000       4.686282       127.5202 
 1767   0.0000       4.687250       127.5466 
 1768   0.0000       4.691236       127.6550 
 1769   0.0000       4.695098       127.7601 
 1770   0.0000       4.698748       127.8594 
 1771   0.0000       4.701827       127.9432 
 1772   0.0000       4.704782       128.0236 
 1773   0.0000       4.705396       128.0403 
 1774   0.0000       4.710585       128.1815 
 1775   0.0000       4.713047       128.2485 
 1776   0.0000       4.718766       128.4042 
 1777   0.0000       4.721477       128.4779 
 1778   0.0000       4.725328       128.5827 
 1779   0.0000       4.727634       128.6455 
 1780   0.0000       4.734977       128.8453 
 1781   0.0000       4.738215       128.9334 
 1782   0.0000       4.741050       129.0105 
 1783   0.0000       4.742389       129.0470 
 1784   0.0000       4.743449       129.0758 
 1785   0.0000       4.746129       129.1487 
 1786   0.0000       4.750130       129.2576 
 1787   0.0000       4.751367       129.2913 
 1788   0.0000       4.752337       129.3177 
 1789   0.0000       4.755950       129.4160 
 1790   0.0000       4.758781       129.4930 
 1791   0.0000       4.762186       129.5857 
 1792   0.0000       4.764126       129.6385 
 1793   0.0000       4.765945       129.6880 
 1794   0.0000       4.769374       129.7813 
 1795   0.0000       4.773400       129.8908 
 1796   0.0000       4.775949       129.9602 
 1797   0.0000       4.780133       130.0740 
 1798   0.0000       4.781809       130.1196 
 1799   0.0000       4.784270       130.1866 
 1800   0.0000       4.785802       130.2283 
 1801   0.0000       4.788539       130.3028 
 1802   0.0000       4.790010       130.3428 
 1803   0.0000       4.793663       130.4422 
 1804   0.0000       4.796912       130.5306 
 1805   0.0000       4.803762       130.7170 
 1806   0.0000       4.804675       130.7419 
 1807   0.0000       4.807508       130.8189 
 1808   0.0000       4.809549       130.8745 
 1809   0.0000       4.811243       130.9206 
 1810   0.0000       4.812618       130.9580 
 1811   0.0000       4.815398       131.0336 
 1812   0.0000       4.817196       131.0826 
 1813   0.0000       4.822568       131.2287 
 1814   0.0000       4.823999       131.2677 
 1815   0.0000       4.826857       131.3455 
 1816   0.0000       4.829415       131.4151 
 1817   0.0000       4.833340       131.5219 
 1818   0.0000       4.837277       131.6290 
 1819   0.0000       4.840062       131.7048 
 1820   0.0000       4.840975       131.7296 
 1821   0.0000       4.841549       131.7452 
 1822   0.0000       4.846973       131.8928 
 1823   0.0000       4.848901       131.9453 
 1824   0.0000       4.853654       132.0746 
 1825   0.0000       4.855195       132.1166 
 1826   0.0000       4.860696       132.2663 
 1827   0.0000       4.862733       132.3217 
 1828   0.0000       4.866704       132.4297 
 1829   0.0000       4.870847       132.5425 
 1830   0.0000       4.876537       132.6973 
 1831   0.0000       4.878851       132.7603 
 1832   0.0000       4.880865       132.8151 
 1833   0.0000       4.881825       132.8412 
 1834   0.0000       4.884637       132.9177 
 1835   0.0000       4.892994       133.1451 
 1836   0.0000       4.895157       133.2040 
 1837   0.0000       4.897397       133.2649 
 1838   0.0000       4.900839       133.3586 
 1839   0.0000       4.904128       133.4481 
 1840   0.0000       4.907839       133.5491 
 1841   0.0000       4.909244       133.5873 
 1842   0.0000       4.911884       133.6592 
 1843   0.0000       4.914309       133.7251 
 1844   0.0000       4.919574       133.8684 
 1845   0.0000       4.927007       134.0707 
 1846   0.0000       4.929079       134.1271 
 1847   0.0000       4.933635       134.2510 
 1848   0.0000       4.935295       134.2962 
 1849   0.0000       4.939034       134.3980 
 1850   0.0000       4.941454       134.4638 
 1851   0.0000       4.944939       134.5586 
 1852   0.0000       4.948322       134.6507 
 1853   0.0000       4.954359       134.8150 
 1854   0.0000       4.954867       134.8288 
 1855   0.0000       4.959960       134.9674 
 1856   0.0000       4.962151       135.0270 
 1857   0.0000       4.968244       135.1928 
 1858   0.0000       4.973705       135.3414 
 1859   0.0000       4.975813       135.3987 
 1860   0.0000       4.977753       135.4516 
 1861   0.0000       4.979734       135.5055 
 1862   0.0000       4.986737       135.6960 
 1863   0.0000       4.988748       135.7507 
 1864   0.0000       4.998827       136.0250 
 1865   0.0000       5.000888       136.0811 
 1866   0.0000       5.002776       136.1325 
 1867   0.0000       5.010014       136.3294 
 1868   0.0000       5.011768       136.3771 
 1869   0.0000       5.018496       136.5602 
 1870   0.0000       5.021693       136.6472 
 1871   0.0000       5.027243       136.7982 
 1872   0.0000       5.029614       136.8628 
 1873   0.0000       5.034938       137.0076 
 1874   0.0000       5.040722       137.1650 
 1875   0.0000       5.043675       137.2454 
 1876   0.0000       5.047380       137.3462 
 1877   0.0000       5.049239       137.3968 
 1878   0.0000       5.054761       137.5471 
 1879   0.0000       5.056315       137.5893 
 1880   0.0000       5.062264       137.7512 
 1881   0.0000       5.067982       137.9068 
 1882   0.0000       5.071467       138.0016 
 1883   0.0000       5.073232       138.0497 
 1884   0.0000       5.078093       138.1819 
 1885   0.0000       5.085347       138.3793 
 1886   0.0000       5.086445       138.4092 
 1887   0.0000       5.097092       138.6989 
 1888   0.0000       5.099353       138.7604 
 1889   0.0000       5.103198       138.8651 
 1890   0.0000       5.107873       138.9923 
 1891   0.0000       5.112177       139.1094 
 1892   0.0000       5.116923       139.2385 
 1893   0.0000       5.120008       139.3225 
 1894   0.0000       5.123353       139.4135 
 1895   0.0000       5.136029       139.7585 
 1896   0.0000       5.136765       139.7785 
 1897   0.0000       5.138577       139.8278 
 1898   0.0000       5.143919       139.9732 
 1899   0.0000       5.150034       140.1395 
 1900   0.0000       5.158057       140.3579 
 1901   0.0000       5.163111       140.4954 
 1902   0.0000       5.166199       140.5794 
 1903   0.0000       5.172631       140.7544 
 1904   0.0000       5.181605       140.9987 
 1905   0.0000       5.186511       141.1321 
 1906   0.0000       5.189535       141.2144 
 1907   0.0000       5.197981       141.4442 
 1908   0.0000       5.205987       141.6621 
 1909   0.0000       5.210945       141.7970 
 1910   0.0000       5.211465       141.8112 
 1911   0.0000       5.219777       142.0373 
 1912   0.0000       5.220724       142.0631 
 1913   0.0000       5.227691       142.2527 
 1914   0.0000       5.228653       142.2789 
 1915   0.0000       5.232155       142.3742 
 1916   0.0000       5.238935       142.5587 
 1917   0.0000       5.241413       142.6261 
 1918   0.0000       5.249657       142.8504 
 1919   0.0000       5.251834       142.9097 
 1920   0.0000       5.265810       143.2900 
 1921   0.0000       5.275873       143.5638 
 1922   0.0000       5.279889       143.6731 
 1923   0.0000       5.285387       143.8227 
 1924   0.0000       5.291992       144.0024 
 1925   0.0000       5.297204       144.1442 
 1926   0.0000       5.306180       144.3885 
 1927   0.0000       5.307178       144.4156 
 1928   0.0000       5.309006       144.4654 
 1929   0.0000       5.317520       144.6971 
 1930   0.0000       5.321454       144.8041 
 1931   0.0000       5.334124       145.1489 
 1932   0.0000       5.346905       145.4967 
 1933   0.0000       5.357565       145.7867 
 1934   0.0000       5.362441       145.9194 
 1935   0.0000       5.371948       146.1781 
 1936   0.0000       5.374699       146.2530 
 1937   0.0000       5.379475       146.3830 
 1938   0.0000       5.381272       146.4318 
 1939   0.0000       5.386227       146.5667 
 1940   0.0000       5.394655       146.7960 
 1941   0.0000       5.408983       147.1859 
 1942   0.0000       5.416642       147.3943 
 1943   0.0000       5.426402       147.6599 
 1944   0.0000       5.432508       147.8261 
 1945   0.0000       5.441173       148.0618 
 1946   0.0000       5.450516       148.3161 
 1947   0.0000       5.459030       148.5477 
 1948   0.0000       5.468214       148.7977 
 1949   0.0000       5.480827       149.1409 
 1950   0.0000       5.488498       149.3496 
 1951   0.0000       5.495237       149.5330 
 1952   0.0000       5.499360       149.6452 
 1953   0.0000       5.512218       149.9951 
 1954   0.0000       5.528665       150.4426 
 1955   0.0000       5.545727       150.9069 
 1956   0.0000       5.561908       151.3472 
 1957   0.0000       5.579008       151.8125 
 1958   0.0000       5.629749       153.1933 
 1959   0.0000       5.643016       153.5543 
 1960   0.0000       5.656631       153.9247 
 1961   0.0000       5.658497       153.9755 
 1962   0.0000       5.662039       154.0719 
 1963   0.0000       5.673462       154.3828 
 1964   0.0000       5.684214       154.6753 
 1965   0.0000       5.689836       154.8283 
 1966   0.0000       5.692764       154.9080 
 1967   0.0000       5.703603       155.2029 
 1968   0.0000       5.705288       155.2488 
 1969   0.0000       5.707630       155.3125 
 1970   0.0000       5.724533       155.7725 
 1971   0.0000       5.741102       156.2233 
 1972   0.0000       5.752939       156.5454 
 1973   0.0000       5.764575       156.8621 
 1974   0.0000       5.769810       157.0045 
 1975   0.0000       5.779374       157.2648 
 1976   0.0000       5.794058       157.6643 
 1977   0.0000       5.796468       157.7299 
 1978   0.0000       5.801685       157.8719 
 1979   0.0000       5.804144       157.9388 
 1980   0.0000       5.825319       158.5150 
 1981   0.0000       5.830420       158.6538 
 1982   0.0000       5.838983       158.8868 
 1983   0.0000       5.841654       158.9595 
 1984   0.0000       5.848026       159.1329 
 1985   0.0000       5.853375       159.2784 
 1986   0.0000       5.869315       159.7122 
 1987   0.0000       5.874188       159.8448 
 1988   0.0000       5.883365       160.0945 
 1989   0.0000       5.899817       160.5422 
 1990   0.0000       5.901248       160.5811 
 1991   0.0000       5.916814       161.0047 
 1992   0.0000       5.942759       161.7107 
 1993   0.0000       5.954118       162.0198 
 1994   0.0000       5.960221       162.1859 
 1995   0.0000       5.962327       162.2432 
 1996   0.0000       5.964353       162.2983 
 1997   0.0000       5.965853       162.3391 
 1998   0.0000       5.972059       162.5080 
 1999   0.0000       5.977611       162.6591 
 2000   0.0000       5.983869       162.8294 
 2001   0.0000       5.988599       162.9581 
 2002   0.0000       5.992977       163.0772 
 2003   0.0000       6.004645       163.3947 
 2004   0.0000       6.012569       163.6103 
 2005   0.0000       6.019753       163.8058 
 2006   0.0000       6.025808       163.9706 
 2007   0.0000       6.027495       164.0165 
 2008   0.0000       6.030377       164.0949 
 2009   0.0000       6.032927       164.1643 
 2010   0.0000       6.038412       164.3136 
 2011   0.0000       6.039921       164.3546 
 2012   0.0000       6.041909       164.4087 
 2013   0.0000       6.047769       164.5682 
 2014   0.0000       6.051502       164.6697 
 2015   0.0000       6.054309       164.7461 
 2016   0.0000       6.058555       164.8617 
 2017   0.0000       6.059749       164.8942 
 2018   0.0000       6.066928       165.0895 
 2019   0.0000       6.070015       165.1735 
 2020   0.0000       6.075299       165.3173 
 2021   0.0000       6.078367       165.4008 
 2022   0.0000       6.081400       165.4833 
 2023   0.0000       6.082658       165.5175 
 2024   0.0000       6.090922       165.7424 
 2025   0.0000       6.093119       165.8022 
 2026   0.0000       6.100740       166.0096 
 2027   0.0000       6.104058       166.0999 
 2028   0.0000       6.111887       166.3129 
 2029   0.0000       6.121297       166.5690 
 2030   0.0000       6.122924       166.6132 
 2031   0.0000       6.126146       166.7009 
 2032   0.0000       6.130623       166.8227 
 2033   0.0000       6.135497       166.9554 
 2034   0.0000       6.138065       167.0252 
 2035   0.0000       6.142136       167.1360 
 2036   0.0000       6.146095       167.2438 
 2037   0.0000       6.151909       167.4020 
 2038   0.0000       6.154532       167.4733 
 2039   0.0000       6.154838       167.4816 
 2040   0.0000       6.160525       167.6364 
 2041   0.0000       6.174380       168.0134 
 2042   0.0000       6.184963       168.3014 
 2043   0.0000       6.193107       168.5230 
 2044   0.0000       6.196527       168.6161 
 2045   0.0000       6.198730       168.6760 
 2046   0.0000       6.204395       168.8302 
 2047   0.0000       6.213336       169.0735 
 2048   0.0000       6.224269       169.3710 
 2049   0.0000       6.227138       169.4490 
 2050   0.0000       6.231686       169.5728 
 2051   0.0000       6.236405       169.7012 
 2052   0.0000       6.259049       170.3174 
 2053   0.0000       6.263237       170.4313 
 2054   0.0000       6.271739       170.6627 
 2055   0.0000       6.279477       170.8733 
 2056   0.0000       6.289990       171.1593 
 2057   0.0000       6.298324       171.3861 
 2058   0.0000       6.300106       171.4346 
 2059   0.0000       6.307362       171.6321 
 2060   0.0000       6.309466       171.6893 
 2061   0.0000       6.317149       171.8984 
 2062   0.0000       6.320762       171.9967 
 2063   0.0000       6.338681       172.4843 
 2064   0.0000       6.349031       172.7659 
 2065   0.0000       6.349609       172.7816 
 2066   0.0000       6.355428       172.9400 
 2067   0.0000       6.358637       173.0273 
 2068   0.0000       6.363684       173.1646 
 2069   0.0000       6.372601       173.4073 
 2070   0.0000       6.375231       173.4789 
 2071   0.0000       6.378881       173.5782 
 2072   0.0000       6.389926       173.8787 
 2073   0.0000       6.396999       174.0712 
 2074   0.0000       6.399806       174.1476 
 2075   0.0000       6.420453       174.7094 
 2076   0.0000       6.425211       174.8389 
 2077   0.0000       6.430183       174.9742 
 2078   0.0000       6.443850       175.3461 
 2079   0.0000       6.451066       175.5424 
 2080   0.0000       6.460065       175.7873 
 2081   0.0000       6.467771       175.9970 
 2082   0.0000       6.476084       176.2232 
 2083   0.0000       6.487404       176.5312 
 2084   0.0000       6.493133       176.6871 
 2085   0.0000       6.498168       176.8241 
 2086   0.0000       6.509949       177.1447 
 2087   0.0000       6.513948       177.2536 
 2088   0.0000       6.516640       177.3268 
 2089   0.0000       6.529565       177.6785 
 2090   0.0000       6.535338       177.8356 
 2091   0.0000       6.537254       177.8877 
 2092   0.0000       6.541488       178.0029 
 2093   0.0000       6.547510       178.1668 
 2094   0.0000       6.548368       178.1901 
 2095   0.0000       6.552317       178.2976 
 2096   0.0000       6.554968       178.3697 
 2097   0.0000       6.563275       178.5958 
 2098   0.0000       6.566546       178.6848 
 2099   0.0000       6.567375       178.7074 
 2100   0.0000       6.571075       178.8081 
 2101   0.0000       6.573420       178.8719 
 2102   0.0000       6.574937       178.9131 
 2103   0.0000       6.583156       179.1368 
 2104   0.0000       6.586059       179.2158 
 2105   0.0000       6.587012       179.2417 
 2106   0.0000       6.589571       179.3114 
 2107   0.0000       6.591341       179.3595 
 2108   0.0000       6.596272       179.4937 
 2109   0.0000       6.597716       179.5330 
 2110   0.0000       6.598799       179.5625 
 2111   0.0000       6.600779       179.6163 
 2112   0.0000       6.604211       179.7097 
 2113   0.0000       6.608524       179.8271 
 2114   0.0000       6.614257       179.9831 
 2115   0.0000       6.614632       179.9933 
 2116   0.0000       6.615202       180.0088 
 2117   0.0000       6.617655       180.0756 
 2118   0.0000       6.618374       180.0951 
 2119   0.0000       6.619685       180.1308 
 2120   0.0000       6.621470       180.1794 
 2121   0.0000       6.624037       180.2492 
 2122   0.0000       6.627787       180.3512 
 2123   0.0000       6.628604       180.3735 
 2124   0.0000       6.630749       180.4318 
 2125   0.0000       6.631957       180.4647 
 2126   0.0000       6.633952       180.5190 
 2127   0.0000       6.637378       180.6122 
 2128   0.0000       6.638242       180.6357 
 2129   0.0000       6.640190       180.6888 
 2130   0.0000       6.641406       180.7218 
 2131   0.0000       6.643925       180.7904 
 2132   0.0000       6.647927       180.8993 
 2133   0.0000       6.650403       180.9667 
 2134   0.0000       6.652974       181.0366 
 2135   0.0000       6.655617       181.1086 
 2136   0.0000       6.656548       181.1339 
 2137   0.0000       6.660353       181.2374 
 2138   0.0000       6.662967       181.3085 
 2139   0.0000       6.664204       181.3422 
 2140   0.0000       6.665656       181.3817 
 2141   0.0000       6.668069       181.4474 
 2142   0.0000       6.669993       181.4997 
 2143   0.0000       6.671121       181.5304 
 2144   0.0000       6.672645       181.5719 
 2145   0.0000       6.675741       181.6562 
 2146   0.0000       6.677106       181.6933 
 2147   0.0000       6.677626       181.7074 
 2148   0.0000       6.682387       181.8370 
 2149   0.0000       6.684025       181.8816 
 2150   0.0000       6.684720       181.9005 
 2151   0.0000       6.686340       181.9445 
 2152   0.0000       6.690095       182.0467 
 2153   0.0000       6.692943       182.1242 
 2154   0.0000       6.694270       182.1603 
 2155   0.0000       6.696491       182.2208 
 2156   0.0000       6.697599       182.2509 
 2157   0.0000       6.700149       182.3203 
 2158   0.0000       6.701939       182.3690 
 2159   0.0000       6.704314       182.4337 
 2160   0.0000       6.707154       182.5109 
 2161   0.0000       6.710192       182.5936 
 2162   0.0000       6.711122       182.6189 
 2163   0.0000       6.713031       182.6709 
 2164   0.0000       6.715259       182.7315 
 2165   0.0000       6.715995       182.7515 
 2166   0.0000       6.719406       182.8443 
 2167   0.0000       6.720624       182.8775 
 2168   0.0000       6.724822       182.9917 
 2169   0.0000       6.726272       183.0312 
 2170   0.0000       6.728412       183.0894 
 2171   0.0000       6.729122       183.1087 
 2172   0.0000       6.734049       183.2428 
 2173   0.0000       6.735647       183.2863 
 2174   0.0000       6.737338       183.3323 
 2175   0.0000       6.739679       183.3960 
 2176   0.0000       6.740856       183.4280 
 2177   0.0000       6.742996       183.4862 
 2178   0.0000       6.745419       183.5522 
 2179   0.0000       6.748070       183.6243 
 2180   0.0000       6.750618       183.6936 
 2181   0.0000       6.753049       183.7598 
 2182   0.0000       6.756869       183.8637 
 2183   0.0000       6.759353       183.9313 
 2184   0.0000       6.761018       183.9767 
 2185   0.0000       6.762745       184.0236 
 2186   0.0000       6.766213       184.1180 
 2187   0.0000       6.766840       184.1351 
 2188   0.0000       6.771579       184.2640 
 2189   0.0000       6.774364       184.3398 
 2190   0.0000       6.775412       184.3683 
 2191   0.0000       6.779701       184.4850 
 2192   0.0000       6.782196       184.5529 
 2193   0.0000       6.783559       184.5900 
 2194   0.0000       6.785117       184.6324 
 2195   0.0000       6.788239       184.7174 
 2196   0.0000       6.791623       184.8095 
 2197   0.0000       6.792685       184.8384 
 2198   0.0000       6.794509       184.8880 
 2199   0.0000       6.798075       184.9850 
 2200   0.0000       6.800352       185.0470 
 2201   0.0000       6.801957       185.0906 
 2202   0.0000       6.803581       185.1348 
 2203   0.0000       6.806630       185.2178 
 2204   0.0000       6.810653       185.3273 
 2205   0.0000       6.811574       185.3523 
 2206   0.0000       6.813464       185.4038 
 2207   0.0000       6.817562       185.5153 
 2208   0.0000       6.819801       185.5762 
 2209   0.0000       6.821797       185.6305 
 2210   0.0000       6.826679       185.7634 
 2211   0.0000       6.829157       185.8308 
 2212   0.0000       6.834007       185.9628 
 2213   0.0000       6.840946       186.1516 
 2214   0.0000       6.842725       186.2000 
 2215   0.0000       6.844947       186.2605 
 2216   0.0000       6.850004       186.3981 
 2217   0.0000       6.850852       186.4212 
 2218   0.0000       6.855666       186.5522 
 2219   0.0000       6.856707       186.5805 
 2220   0.0000       6.861899       186.7218 
 2221   0.0000       6.863531       186.7662 
 2222   0.0000       6.863741       186.7719 
 2223   0.0000       6.865095       186.8087 
 2224   0.0000       6.867141       186.8644 
 2225   0.0000       6.869082       186.9172 
 2226   0.0000       6.873296       187.0319 
 2227   0.0000       6.873519       187.0380 
 2228   0.0000       6.875617       187.0950 
 2229   0.0000       6.881508       187.2554 
 2230   0.0000       6.883490       187.3093 
 2231   0.0000       6.885663       187.3684 
 2232   0.0000       6.890550       187.5014 
 2233   0.0000       6.894210       187.6010 
 2234   0.0000       6.895425       187.6341 
 2235   0.0000       6.899052       187.7328 
 2236   0.0000       6.904316       187.8760 
 2237   0.0000       6.906777       187.9430 
 2238   0.0000       6.909769       188.0244 
 2239   0.0000       6.911829       188.0804 
 2240   0.0000       6.912484       188.0983 
 2241   0.0000       6.920034       188.3037 
 2242   0.0000       6.923267       188.3917 
 2243   0.0000       6.928850       188.5436 
 2244   0.0000       6.931670       188.6203 
 2245   0.0000       6.938118       188.7958 
 2246   0.0000       6.940569       188.8625 
 2247   0.0000       6.942822       188.9238 
 2248   0.0000       6.946846       189.0333 
 2249   0.0000       6.949440       189.1039 
 2250   0.0000       6.951881       189.1703 
 2251   0.0000       6.961792       189.4400 
 2252   0.0000       6.964171       189.5047 
 2253   0.0000       6.972481       189.7308 
 2254   0.0000       6.973597       189.7612 
 2255   0.0000       6.976314       189.8352 
 2256   0.0000       6.982703       190.0090 
 2257   0.0000       6.984482       190.0574 
 2258   0.0000       6.990212       190.2133 
 2259   0.0000       6.994104       190.3192 
 2260   0.0000       7.003955       190.5873 
 2261   0.0000       7.010796       190.7735 
 2262   0.0000       7.016713       190.9345 
 2263   0.0000       7.021755       191.0717 
 2264   0.0000       7.024865       191.1563 
 2265   0.0000       7.027090       191.2168 
 2266   0.0000       7.032890       191.3747 
 2267   0.0000       7.042672       191.6408 
 2268   0.0000       7.051598       191.8837 
 2269   0.0000       7.056632       192.0207 
 2270   0.0000       7.063480       192.2071 
 2271   0.0000       7.065728       192.2682 
 2272   0.0000       7.072047       192.4402 
 2273   0.0000       7.094407       193.0486 
 2274   0.0000       7.100690       193.2196 
 2275   0.0000       7.107342       193.4006 
 2276   0.0000       7.110633       193.4902 
 2277   0.0000       7.113851       193.5777 
 2278   0.0000       7.125454       193.8935 
 2279   0.0000       7.129471       194.0028 
 2280   0.0000       7.156454       194.7370 
 2281   0.0000       7.175891       195.2659 
 2282   0.0000       7.183037       195.4604 
 2283   0.0000       7.196406       195.8242 
 2284   0.0000       7.200255       195.9289 
 2285   0.0000       7.207427       196.1241 
 2286   0.0000       7.216081       196.3595 
 2287   0.0000       7.221292       196.5014 
 2288   0.0000       7.223981       196.5745 
 2289   0.0000       7.227480       196.6697 
 2290   0.0000       7.237642       196.9462 
 2291   0.0000       7.249983       197.2821 
 2292   0.0000       7.256950       197.4716 
 2293   0.0000       7.260458       197.5671 
 2294   0.0000       7.268295       197.7804 
 2295   0.0000       7.276366       198.0000 
 2296   0.0000       7.280209       198.1046 
 2297   0.0000       7.284822       198.2301 
 2298   0.0000       7.292165       198.4299 
 2299   0.0000       7.299500       198.6295 
 2300   0.0000       7.306801       198.8282 
 2301   0.0000       7.316217       199.0844 
 2302   0.0000       7.320437       199.1992 
 2303   0.0000       7.326082       199.3528 
 2304   0.0000       7.336894       199.6470 
 2305   0.0000       7.340181       199.7365 
 2306   0.0000       7.342125       199.7894 
 2307   0.0000       7.354323       200.1213 
 2308   0.0000       7.357968       200.2205 
 2309   0.0000       7.361613       200.3197 
 2310   0.0000       7.363309       200.3658 
 2311   0.0000       7.371362       200.5850 
 2312   0.0000       7.376150       200.7153 
 2313   0.0000       7.387322       201.0192 
 2314   0.0000       7.389981       201.0916 
 2315   0.0000       7.390730       201.1120 
 2316   0.0000       7.406203       201.5330 
 2317   0.0000       7.409683       201.6277 
 2318   0.0000       7.414334       201.7543 
 2319   0.0000       7.415027       201.7731 
 2320   0.0000       7.419429       201.8929 
 2321   0.0000       7.425680       202.0630 
 2322   0.0000       7.429144       202.1573 
 2323   0.0000       7.434981       202.3161 
 2324   0.0000       7.437975       202.3976 
 2325   0.0000       7.440657       202.4706 
 2326   0.0000       7.443495       202.5478 
 2327   0.0000       7.449188       202.7027 
 2328   0.0000       7.455012       202.8612 
 2329   0.0000       7.458758       202.9631 
 2330   0.0000       7.460310       203.0053 
 2331   0.0000       7.468577       203.2303 
 2332   0.0000       7.481112       203.5714 
 2333   0.0000       7.485803       203.6991 
 2334   0.0000       7.493836       203.9176 
 2335   0.0000       7.499765       204.0790 
 2336   0.0000       7.501387       204.1231 
 2337   0.0000       7.512498       204.4255 
 2338   0.0000       7.514501       204.4800 
 2339   0.0000       7.524645       204.7560 
 2340   0.0000       7.530643       204.9192 
 2341   0.0000       7.541160       205.2054 
 2342   0.0000       7.545139       205.3137 
 2343   0.0000       7.552520       205.5145 
 2344   0.0000       7.556341       205.6185 
 2345   0.0000       7.561594       205.7614 
 2346   0.0000       7.573208       206.0775 
 2347   0.0000       7.592190       206.5940 
 2348   0.0000       7.642348       207.9589 
 2349   0.0000       7.676848       208.8977 
 2350   0.0000       7.707314       209.7267 
 2351   0.0000       7.726616       210.2519 
 2352   0.0000       7.944378       216.1775 
 2353   0.0000       8.064895       219.4569 
 2354   0.0000       8.075544       219.7467 
 2355   0.0000       8.112751       220.7592 
 2356   0.0000       8.115530       220.8348 
 2357   0.0000       8.120325       220.9653 
 2358   0.0000       8.138181       221.4512 
 2359   0.0000       8.141544       221.5427 
 2360   0.0000       8.143047       221.5836 
 2361   0.0000       8.148230       221.7246 
 2362   0.0000       8.149055       221.7470 
 2363   0.0000       8.158040       221.9915 
 2364   0.0000       8.204499       223.2558 
 2365   0.0000       8.215871       223.5652 
 2366   0.0000       8.220005       223.6777 
 2367   0.0000       8.223150       223.7633 
 2368   0.0000       8.236199       224.1184 
 2369   0.0000       8.239901       224.2191 
 2370   0.0000       8.250091       224.4964 
 2371   0.0000       8.259865       224.7624 
 2372   0.0000       8.266398       224.9401 
 2373   0.0000       8.282490       225.3780 
 2374   0.0000       8.285326       225.4552 
 2375   0.0000       8.286988       225.5004 
 2376   0.0000       8.307828       226.0675 
 2377   0.0000       8.317583       226.3329 
 2378   0.0000       8.376335       227.9317 
 2379   0.0000       8.404015       228.6849 
 2380   0.0000       8.441570       229.7068 
 2381   0.0000      13.020414       354.3035 
 2382   0.0000      13.176968       358.5635 
 2383   0.0000      13.322593       362.5262 
 2384   0.0000      13.379041       364.0622 
 2385   0.0000      13.395727       364.5162 
 2386   0.0000      13.416610       365.0845 
 2387   0.0000      13.457575       366.1992 
 2388   0.0000      13.510857       367.6491 
 2389   0.0000      13.587444       369.7331 
 2390   0.0000      13.607223       370.2714 
 2391   0.0000      13.627213       370.8153 
 2392   0.0000      13.641344       371.1999 
 2393   0.0000      13.661154       371.7389 
 2394   0.0000      13.690395       372.5346 
 2395   0.0000      13.767605       374.6356 
 2396   0.0000      13.941954       379.3799 
 2397   0.0000      13.984934       380.5494 
 2398   0.0000      14.020397       381.5144 
 2399   0.0000      14.054804       382.4506 
 2400   0.0000      14.139788       384.7632 
 2401   0.0000      14.275838       388.4653 
 2402   0.0000      14.284656       388.7052 
 2403   0.0000      14.355957       390.6455 
 2404   0.0000      14.511635       394.8817 
 2405   0.0000      14.564361       396.3164 
 2406   0.0000      14.755773       401.5250 
 2407   0.0000      14.943454       406.6321 
 2408   0.0000      15.166191       412.6930 
 2409   0.0000      15.449768       420.4096 
 2410   0.0000      15.641072       425.6152 
 2411   0.0000      16.034496       436.3208 
 2412   0.0000      16.310245       443.8243 
 2413   0.0000      16.714983       454.8378 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.154030
   1 H :    0.188418
   2 H :    0.216331
   3 C :   -0.393074
   4 H :    0.196815
   5 H :    0.180306
   6 C :   -0.182199
   7 H :    0.166646
   8 H :    0.102782
   9 C :   -0.157412
  10 H :    0.165694
  11 H :    0.122271
  12 O :   -0.494281
  13 H :    0.204545
  14 O :   -0.470207
  15 H :    0.236500
  16 O :   -0.475437
  17 H :    0.284809
  18 H :    0.206314
  19 O :   -0.555353
  20 H :    0.275681
  21 H :    0.252681
  22 O :   -0.469697
  23 H :    0.247159
  24 H :    0.262385
  25 O :   -0.565250
  26 H :    0.280826
  27 H :    0.232493
  28 O :   -0.565312
  29 H :    0.364026
  30 H :    0.180547
  31 O :   -0.613888
  32 H :    0.264364
  33 H :    0.335505
  34 O :   -0.491933
  35 H :    0.246926
  36 H :    0.298768
  37 O :   -0.568923
  38 H :    0.308334
  39 H :    0.289873
  40 O :   -0.565006
  41 H :    0.280505
  42 H :    0.271614
  43 O :   -0.539739
  44 H :    0.234172
  45 H :    0.308106
  46 O :   -0.566281
  47 H :    0.314383
  48 H :    0.272052
  49 O :   -0.552839
  50 H :    0.274558
  51 H :    0.277800
  52 O :   -0.554145
  53 H :    0.314080
  54 H :    0.286336
  55 O :   -0.562274
  56 H :    0.307152
  57 H :    0.237538
  58 O :   -0.519691
  59 H :    0.263981
  60 H :    0.284442
  61 O :   -0.468062
  62 H :    0.185334
  63 H :    0.279908
  64 O :   -0.569830
  65 H :    0.257211
  66 H :    0.329550
  67 O :   -0.593314
  68 H :    0.316314
  69 H :    0.298679
  70 O :   -0.581250
  71 H :    0.326787
  72 H :    0.265788
  73 O :   -0.701683
  74 H :    0.302601
  75 H :    0.347167
  76 O :   -0.589183
  77 H :    0.286987
  78 H :    0.296321
  79 O :   -0.583282
  80 H :    0.280621
  81 H :    0.296709
  82 O :   -0.650418
  83 H :    0.311705
  84 H :    0.311386
  85 O :   -0.584944
  86 H :    0.313327
  87 H :    0.296083
  88 O :   -0.553663
  89 H :    0.247254
  90 H :    0.319444
  91 O :   -0.509542
  92 H :    0.296539
  93 H :    0.213338
  94 O :   -0.568695
  95 H :    0.235007
  96 H :    0.319052
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 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
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.679263
   1 H :    0.155580
   2 H :    0.162589
   3 C :   -0.320101
   4 H :    0.175082
   5 H :    0.140735
   6 C :   -0.366156
   7 H :    0.164743
   8 H :    0.167736
   9 C :   -0.657746
  10 H :    0.172717
  11 H :    0.150369
  12 O :    0.291770
  13 H :   -0.044849
  14 O :    0.232069
  15 H :    0.069026
  16 O :    0.266012
  17 H :   -0.034354
  18 H :   -0.141944
  19 O :    0.205036
  20 H :   -0.060022
  21 H :   -0.164710
  22 O :    0.268993
  23 H :   -0.067405
  24 H :   -0.146977
  25 O :    0.271260
  26 H :   -0.095787
  27 H :   -0.208406
  28 O :    0.209022
  29 H :   -0.094544
  30 H :   -0.149092
  31 O :    0.176351
  32 H :   -0.139992
  33 H :   -0.098469
  34 O :    0.373541
  35 H :   -0.216450
  36 H :   -0.054435
  37 O :    0.240809
  38 H :   -0.099400
  39 H :   -0.059654
  40 O :    0.251075
  41 H :   -0.196576
  42 H :   -0.116460
  43 O :    0.220556
  44 H :   -0.181734
  45 H :   -0.047907
  46 O :    0.209282
  47 H :   -0.089461
  48 H :   -0.081238
  49 O :    0.287425
  50 H :   -0.133922
  51 H :   -0.161976
  52 O :    0.257489
  53 H :   -0.028065
  54 H :   -0.129446
  55 O :    0.288824
  56 H :   -0.164961
  57 H :   -0.120152
  58 O :    0.261190
  59 H :   -0.152535
  60 H :   -0.086641
  61 O :    0.247201
  62 H :   -0.151450
  63 H :   -0.103151
  64 O :    0.256792
  65 H :   -0.136290
  66 H :   -0.079048
  67 O :    0.215541
  68 H :   -0.066154
  69 H :   -0.150856
  70 O :    0.211637
  71 H :   -0.081529
  72 H :   -0.130187
  73 O :    0.152794
  74 H :   -0.202028
  75 H :   -0.078804
  76 O :    0.194633
  77 H :   -0.094138
  78 H :   -0.080567
  79 O :    0.220347
  80 H :   -0.082407
  81 H :   -0.130109
  82 O :    0.161728
  83 H :   -0.184771
  84 H :   -0.080250
  85 O :    0.202185
  86 H :   -0.066868
  87 H :   -0.094831
  88 O :    0.269434
  89 H :   -0.092553
  90 H :   -0.153211
  91 O :    0.220693
  92 H :   -0.050578
  93 H :   -0.171173
  94 O :    0.191971
  95 H :   -0.107127
  96 H :   -0.055327
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 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
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.592412  s :     2.592412
      pz      :     0.915921  p :     2.549744
      px      :     0.758493
      py      :     0.875330
      dz2     :     0.200171  d :     1.053089
      dxz     :     0.282724
      dyz     :     0.118923
      dx2y2   :     0.254675
      dxy     :     0.196596
      f0      :     0.064103  f :     0.484018
      f+1     :     0.072881
      f-1     :     0.046822
      f+2     :     0.070223
      f-2     :     0.064881
      f+3     :     0.092892
      f-3     :     0.072215
  1 H s       :     0.682667  s :     0.682667
      pz      :     0.035324  p :     0.137227
      px      :     0.029368
      py      :     0.072536
      dz2     :     0.002673  d :     0.024526
      dxz     :     0.000520
      dyz     :     0.007510
      dx2y2   :     0.007636
      dxy     :     0.006186
  2 H s       :     0.659511  s :     0.659511
      pz      :     0.064094  p :     0.150186
      px      :     0.044153
      py      :     0.041939
      dz2     :     0.008649  d :     0.027715
      dxz     :     0.007737
      dyz     :     0.005604
      dx2y2   :     0.002996
      dxy     :     0.002729
  3 C s       :     2.570584  s :     2.570584
      pz      :     0.857781  p :     2.604393
      px      :     0.871051
      py      :     0.875561
      dz2     :     0.135237  d :     0.807712
      dxz     :     0.175768
      dyz     :     0.164975
      dx2y2   :     0.147385
      dxy     :     0.184347
      f0      :     0.064396  f :     0.337411
      f+1     :     0.029956
      f-1     :     0.039507
      f+2     :     0.046109
      f-2     :     0.054798
      f+3     :     0.036199
      f-3     :     0.066446
  4 H s       :     0.653315  s :     0.653315
      pz      :     0.048835  p :     0.143958
      px      :     0.054795
      py      :     0.040328
      dz2     :     0.005851  d :     0.027646
      dxz     :     0.007807
      dyz     :     0.003593
      dx2y2   :     0.004424
      dxy     :     0.005970
  5 H s       :     0.651947  s :     0.651947
      pz      :     0.051008  p :     0.174680
      px      :     0.061749
      py      :     0.061922
      dz2     :     0.004429  d :     0.032639
      dxz     :     0.006615
      dyz     :     0.005034
      dx2y2   :     0.008800
      dxy     :     0.007762
  6 C s       :     2.573980  s :     2.573980
      pz      :     0.870426  p :     2.595050
      px      :     0.871482
      py      :     0.853142
      dz2     :     0.189233  d :     0.847285
      dxz     :     0.177123
      dyz     :     0.128493
      dx2y2   :     0.138017
      dxy     :     0.214419
      f0      :     0.071269  f :     0.349841
      f+1     :     0.040639
      f-1     :     0.030757
      f+2     :     0.038095
      f-2     :     0.063718
      f+3     :     0.036111
      f-3     :     0.069253
  7 H s       :     0.658339  s :     0.658339
      pz      :     0.060151  p :     0.148882
      px      :     0.048286
      py      :     0.040445
      dz2     :     0.008018  d :     0.028036
      dxz     :     0.007596
      dyz     :     0.006066
      dx2y2   :     0.002791
      dxy     :     0.003564
  8 H s       :     0.648279  s :     0.648279
      pz      :     0.041063  p :     0.156150
      px      :     0.052818
      py      :     0.062269
      dz2     :     0.002748  d :     0.027835
      dxz     :     0.004719
      dyz     :     0.004409
      dx2y2   :     0.008154
      dxy     :     0.007806
  9 C s       :     2.570339  s :     2.570339
      pz      :     0.905243  p :     2.527222
      px      :     0.871473
      py      :     0.750506
      dz2     :     0.222094  d :     1.068761
      dxz     :     0.202863
      dyz     :     0.179203
      dx2y2   :     0.174490
      dxy     :     0.290110
      f0      :     0.080003  f :     0.491423
      f+1     :     0.049002
      f-1     :     0.058574
      f+2     :     0.048662
      f-2     :     0.083019
      f+3     :     0.060768
      f-3     :     0.111394
 10 H s       :     0.653394  s :     0.653394
      pz      :     0.060236  p :     0.146602
      px      :     0.051453
      py      :     0.034912
      dz2     :     0.007788  d :     0.027287
      dxz     :     0.008024
      dyz     :     0.005060
      dx2y2   :     0.003099
      dxy     :     0.003316
 11 H s       :     0.670740  s :     0.670740
      pz      :     0.042485  p :     0.149862
      px      :     0.055306
      py      :     0.052072
      dz2     :     0.003076  d :     0.029029
      dxz     :     0.006541
      dyz     :     0.003710
      dx2y2   :     0.007256
      dxy     :     0.008447
 12 O s       :     3.113765  s :     3.113765
      pz      :     1.426781  p :     4.203612
      px      :     1.369834
      py      :     1.406997
      dz2     :     0.030102  d :     0.319937
      dxz     :     0.060010
      dyz     :     0.070769
      dx2y2   :     0.091647
      dxy     :     0.067410
      f0      :     0.008420  f :     0.070915
      f+1     :     0.004661
      f-1     :     0.007317
      f+2     :     0.008266
      f-2     :     0.011638
      f+3     :     0.010703
      f-3     :     0.019911
 13 H s       :     0.575719  s :     0.575719
      pz      :     0.153649  p :     0.372303
      px      :     0.133746
      py      :     0.084908
      dz2     :     0.027686  d :     0.096826
      dxz     :     0.025093
      dyz     :     0.013842
      dx2y2   :     0.014613
      dxy     :     0.015592
 14 O s       :     3.146465  s :     3.146465
      pz      :     1.421958  p :     4.206645
      px      :     1.287209
      py      :     1.497478
      dz2     :     0.032676  d :     0.338121
      dxz     :     0.125506
      dyz     :     0.018746
      dx2y2   :     0.094576
      dxy     :     0.066617
      f0      :     0.008525  f :     0.076701
      f+1     :     0.013452
      f-1     :     0.003146
      f+2     :     0.011266
      f-2     :     0.009598
      f+3     :     0.019697
      f-3     :     0.011017
 15 H s       :     0.555613  s :     0.555613
      pz      :     0.129918  p :     0.295348
      px      :     0.085362
      py      :     0.080068
      dz2     :     0.023080  d :     0.080013
      dxz     :     0.022169
      dyz     :     0.015015
      dx2y2   :     0.008870
      dxy     :     0.010879
 16 O s       :     3.184042  s :     3.184042
      pz      :     1.402190  p :     4.422643
      px      :     1.536186
      py      :     1.484267
      dz2     :     0.015786  d :     0.106934
      dxz     :     0.024343
      dyz     :     0.019665
      dx2y2   :     0.011090
      dxy     :     0.036049
      f0      :     0.002704  f :     0.020370
      f+1     :     0.004092
      f-1     :     0.001370
      f+2     :     0.000768
      f-2     :     0.006549
      f+3     :     0.002968
      f-3     :     0.001920
 17 H s       :     0.605735  s :     0.605735
      pz      :     0.138578  p :     0.341911
      px      :     0.115528
      py      :     0.087805
      dz2     :     0.026669  d :     0.086708
      dxz     :     0.023685
      dyz     :     0.018347
      dx2y2   :     0.008302
      dxy     :     0.009704
 18 H s       :     0.628670  s :     0.628670
      pz      :     0.104223  p :     0.406142
      px      :     0.143989
      py      :     0.157929
      dz2     :     0.018744  d :     0.107131
      dxz     :     0.016739
      dyz     :     0.017751
      dx2y2   :     0.029324
      dxy     :     0.024574
 19 O s       :     3.207636  s :     3.207636
      pz      :     1.608558  p :     4.470059
      px      :     1.321861
      py      :     1.539640
      dz2     :     0.025067  d :     0.098589
      dxz     :     0.012009
      dyz     :     0.007395
      dx2y2   :     0.020852
      dxy     :     0.033267
      f0      :     0.002553  f :     0.018680
      f+1     :     0.000999
      f-1     :     0.002009
      f+2     :     0.001977
      f-2     :     0.002414
      f+3     :     0.005011
      f-3     :     0.003716
 20 H s       :     0.607332  s :     0.607332
      pz      :     0.106640  p :     0.366397
      px      :     0.163465
      py      :     0.096291
      dz2     :     0.011511  d :     0.086294
      dxz     :     0.025743
      dyz     :     0.004657
      dx2y2   :     0.018298
      dxy     :     0.026084
 21 H s       :     0.622820  s :     0.622820
      pz      :     0.118118  p :     0.440040
      px      :     0.125214
      py      :     0.196707
      dz2     :     0.009326  d :     0.101850
      dxz     :     0.015201
      dyz     :     0.021744
      dx2y2   :     0.032229
      dxy     :     0.023349
 22 O s       :     3.190688  s :     3.190688
      pz      :     1.464016  p :     4.404546
      px      :     1.409769
      py      :     1.530761
      dz2     :     0.013616  d :     0.113105
      dxz     :     0.021815
      dyz     :     0.037696
      dx2y2   :     0.014824
      dxy     :     0.025154
      f0      :     0.000827  f :     0.022669
      f+1     :     0.003133
      f-1     :     0.004137
      f+2     :     0.002564
      f-2     :     0.005959
      f+3     :     0.001812
      f-3     :     0.004236
 23 H s       :     0.607711  s :     0.607711
      pz      :     0.135180  p :     0.366338
      px      :     0.087596
      py      :     0.143563
      dz2     :     0.025967  d :     0.093356
      dxz     :     0.014454
      dyz     :     0.024185
      dx2y2   :     0.015682
      dxy     :     0.013067
 24 H s       :     0.609297  s :     0.609297
      pz      :     0.101277  p :     0.436770
      px      :     0.194794
      py      :     0.140699
      dz2     :     0.011864  d :     0.100910
      dxz     :     0.024530
      dyz     :     0.007426
      dx2y2   :     0.027360
      dxy     :     0.029729
 25 O s       :     3.161296  s :     3.161296
      pz      :     1.522250  p :     4.441938
      px      :     1.632895
      py      :     1.286792
      dz2     :     0.011554  d :     0.106963
      dxz     :     0.016422
      dyz     :     0.043170
      dx2y2   :     0.025209
      dxy     :     0.010607
      f0      :     0.002706  f :     0.018543
      f+1     :     0.001533
      f-1     :     0.002421
      f+2     :     0.006280
      f-2     :     0.002155
      f+3     :     0.002390
      f-3     :     0.001057
 26 H s       :     0.613872  s :     0.613872
      pz      :     0.133219  p :     0.386705
      px      :     0.117096
      py      :     0.136391
      dz2     :     0.016878  d :     0.095209
      dxz     :     0.010456
      dyz     :     0.026955
      dx2y2   :     0.017344
      dxy     :     0.023576
 27 H s       :     0.617714  s :     0.617714
      pz      :     0.149026  p :     0.483690
      px      :     0.131603
      py      :     0.203061
      dz2     :     0.018690  d :     0.107002
      dxz     :     0.010712
      dyz     :     0.029531
      dx2y2   :     0.019557
      dxy     :     0.028513
 28 O s       :     3.216433  s :     3.216433
      pz      :     1.517385  p :     4.460229
      px      :     1.357428
      py      :     1.585416
      dz2     :     0.014392  d :     0.096263
      dxz     :     0.030119
      dyz     :     0.011202
      dx2y2   :     0.027779
      dxy     :     0.012772
      f0      :     0.002635  f :     0.018052
      f+1     :     0.004682
      f-1     :     0.001806
      f+2     :     0.002351
      f-2     :     0.002796
      f+3     :     0.001944
      f-3     :     0.001841
 29 H s       :     0.576273  s :     0.576273
      pz      :     0.109123  p :     0.432971
      px      :     0.229819
      py      :     0.094028
      dz2     :     0.008874  d :     0.085301
      dxz     :     0.024702
      dyz     :     0.006262
      dx2y2   :     0.021616
      dxy     :     0.023847
 30 H s       :     0.643173  s :     0.643173
      pz      :     0.169008  p :     0.399615
      px      :     0.106075
      py      :     0.124532
      dz2     :     0.031279  d :     0.106304
      dxz     :     0.023705
      dyz     :     0.024449
      dx2y2   :     0.014439
      dxy     :     0.012432
 31 O s       :     3.198951  s :     3.198951
      pz      :     1.456341  p :     4.530338
      px      :     1.587429
      py      :     1.486568
      dz2     :     0.021757  d :     0.078560
      dxz     :     0.012384
      dyz     :     0.021347
      dx2y2   :     0.003583
      dxy     :     0.019488
      f0      :     0.002189  f :     0.015801
      f+1     :     0.002974
      f-1     :     0.003653
      f+2     :     0.000832
      f-2     :     0.002315
      f+3     :     0.001971
      f-3     :     0.001866
 32 H s       :     0.635660  s :     0.635660
      pz      :     0.096723  p :     0.398235
      px      :     0.156618
      py      :     0.144894
      dz2     :     0.012458  d :     0.106097
      dxz     :     0.014790
      dyz     :     0.017003
      dx2y2   :     0.035663
      dxy     :     0.026183
 33 H s       :     0.605706  s :     0.605706
      pz      :     0.196808  p :     0.401413
      px      :     0.105031
      py      :     0.099574
      dz2     :     0.031266  d :     0.091350
      dxz     :     0.024320
      dyz     :     0.023421
      dx2y2   :     0.005327
      dxy     :     0.007015
 34 O s       :     3.140565  s :     3.140565
      pz      :     1.471535  p :     4.332833
      px      :     1.429541
      py      :     1.431757
      dz2     :     0.031887  d :     0.129237
      dxz     :     0.033244
      dyz     :     0.021406
      dx2y2   :     0.009198
      dxy     :     0.033503
      f0      :     0.003647  f :     0.023824
      f+1     :     0.005377
      f-1     :     0.003706
      f+2     :     0.002769
      f-2     :     0.003829
      f+3     :     0.003813
      f-3     :     0.000683
 35 H s       :     0.626085  s :     0.626085
      pz      :     0.213086  p :     0.476260
      px      :     0.152808
      py      :     0.110366
      dz2     :     0.036240  d :     0.114105
      dxz     :     0.026796
      dyz     :     0.021763
      dx2y2   :     0.014452
      dxy     :     0.014855
 36 H s       :     0.599672  s :     0.599672
      pz      :     0.103570  p :     0.356845
      px      :     0.108033
      py      :     0.145242
      dz2     :     0.009526  d :     0.097918
      dxz     :     0.012574
      dyz     :     0.022212
      dx2y2   :     0.031480
      dxy     :     0.022127
 37 O s       :     3.206978  s :     3.206978
      pz      :     1.612790  p :     4.461865
      px      :     1.446009
      py      :     1.403066
      dz2     :     0.007741  d :     0.071921
      dxz     :     0.014278
      dyz     :     0.005967
      dx2y2   :     0.030235
      dxy     :     0.013700
      f0      :     0.001755  f :     0.018428
      f+1     :     0.000930
      f-1     :     0.001829
      f+2     :     0.003856
      f-2     :     0.000649
      f+3     :     0.003198
      f-3     :     0.006211
 38 H s       :     0.617660  s :     0.617660
      pz      :     0.110214  p :     0.380576
      px      :     0.092763
      py      :     0.177599
      dz2     :     0.011217  d :     0.101164
      dxz     :     0.001633
      dyz     :     0.033065
      dx2y2   :     0.025505
      dxy     :     0.029743
 39 H s       :     0.618466  s :     0.618466
      pz      :     0.117540  p :     0.350299
      px      :     0.155474
      py      :     0.077284
      dz2     :     0.017225  d :     0.090889
      dxz     :     0.026066
      dyz     :     0.006296
      dx2y2   :     0.022663
      dxy     :     0.018639
 40 O s       :     3.180210  s :     3.180210
      pz      :     1.417317  p :     4.484258
      px      :     1.599734
      py      :     1.467207
      dz2     :     0.027035  d :     0.068934
      dxz     :     0.009890
      dyz     :     0.013551
      dx2y2   :     0.005971
      dxy     :     0.012486
      f0      :     0.003400  f :     0.015523
      f+1     :     0.003685
      f-1     :     0.001666
      f+2     :     0.000311
      f-2     :     0.003060
      f+3     :     0.002908
      f-3     :     0.000493
 41 H s       :     0.631245  s :     0.631245
      pz      :     0.221031  p :     0.459309
      px      :     0.129721
      py      :     0.108556
      dz2     :     0.036099  d :     0.106023
      dxz     :     0.031375
      dyz     :     0.026711
      dx2y2   :     0.005707
      dxy     :     0.006130
 42 H s       :     0.634196  s :     0.634196
      pz      :     0.092203  p :     0.381664
      px      :     0.134319
      py      :     0.155141
      dz2     :     0.015393  d :     0.100600
      dxz     :     0.010605
      dyz     :     0.019336
      dx2y2   :     0.029593
      dxy     :     0.025674
 43 O s       :     3.198127  s :     3.198127
      pz      :     1.544711  p :     4.499913
      px      :     1.562170
      py      :     1.393032
      dz2     :     0.006622  d :     0.065308
      dxz     :     0.013480
      dyz     :     0.018805
      dx2y2   :     0.011294
      dxy     :     0.015107
      f0      :     0.001951  f :     0.016096
      f+1     :     0.001978
      f-1     :     0.002363
      f+2     :     0.002748
      f-2     :     0.003650
      f+3     :     0.001187
      f-3     :     0.002218
 44 H s       :     0.645597  s :     0.645597
      pz      :     0.129928  p :     0.425213
      px      :     0.123101
      py      :     0.172184
      dz2     :     0.012731  d :     0.110924
      dxz     :     0.008146
      dyz     :     0.031665
      dx2y2   :     0.028596
      dxy     :     0.029787
 45 H s       :     0.614197  s :     0.614197
      pz      :     0.139418  p :     0.344293
      px      :     0.119226
      py      :     0.085648
      dz2     :     0.022768  d :     0.089417
      dxz     :     0.021133
      dyz     :     0.017155
      dx2y2   :     0.016388
      dxy     :     0.011973
 46 O s       :     3.229205  s :     3.229205
      pz      :     1.648166  p :     4.462581
      px      :     1.329785
      py      :     1.484630
      dz2     :     0.021468  d :     0.080136
      dxz     :     0.006635
      dyz     :     0.008078
      dx2y2   :     0.021321
      dxy     :     0.022634
      f0      :     0.001569  f :     0.018796
      f+1     :     0.001464
      f-1     :     0.002280
      f+2     :     0.000616
      f-2     :     0.000783
      f+3     :     0.006593
      f-3     :     0.005492
 47 H s       :     0.608417  s :     0.608417
      pz      :     0.110931  p :     0.380385
      px      :     0.094047
      py      :     0.175406
      dz2     :     0.008443  d :     0.100660
      dxz     :     0.008056
      dyz     :     0.027745
      dx2y2   :     0.033555
      dxy     :     0.022860
 48 H s       :     0.608834  s :     0.608834
      pz      :     0.112254  p :     0.381600
      px      :     0.160085
      py      :     0.109261
      dz2     :     0.009490  d :     0.090804
      dxz     :     0.027453
      dyz     :     0.004164
      dx2y2   :     0.020479
      dxy     :     0.029217
 49 O s       :     3.177943  s :     3.177943
      pz      :     1.398423  p :     4.444959
      px      :     1.541777
      py      :     1.504758
      dz2     :     0.010847  d :     0.071313
      dxz     :     0.023251
      dyz     :     0.013697
      dx2y2   :     0.006644
      dxy     :     0.016873
      f0      :     0.002492  f :     0.018360
      f+1     :     0.005077
      f-1     :     0.000483
      f+2     :     0.001851
      f-2     :     0.004660
      f+3     :     0.002878
      f-3     :     0.000919
 50 H s       :     0.613730  s :     0.613730
      pz      :     0.107227  p :     0.418983
      px      :     0.153095
      py      :     0.158661
      dz2     :     0.017733  d :     0.101209
      dxz     :     0.014546
      dyz     :     0.017032
      dx2y2   :     0.028122
      dxy     :     0.023777
 51 H s       :     0.631946  s :     0.631946
      pz      :     0.151804  p :     0.417751
      px      :     0.150782
      py      :     0.115165
      dz2     :     0.033403  d :     0.112278
      dxz     :     0.029600
      dyz     :     0.025610
      dx2y2   :     0.011842
      dxy     :     0.011824
 52 O s       :     3.207785  s :     3.207785
      pz      :     1.510044  p :     4.430048
      px      :     1.311415
      py      :     1.608590
      dz2     :     0.013182  d :     0.085802
      dxz     :     0.027055
      dyz     :     0.010090
      dx2y2   :     0.025580
      dxy     :     0.009895
      f0      :     0.002375  f :     0.018877
      f+1     :     0.004910
      f-1     :     0.001338
      f+2     :     0.003677
      f-2     :     0.001868
      f+3     :     0.003555
      f-3     :     0.001153
 53 H s       :     0.610536  s :     0.610536
      pz      :     0.144812  p :     0.331751
      px      :     0.084840
      py      :     0.102099
      dz2     :     0.025215  d :     0.085778
      dxz     :     0.020225
      dyz     :     0.018967
      dx2y2   :     0.010346
      dxy     :     0.011025
 54 H s       :     0.633662  s :     0.633662
      pz      :     0.116306  p :     0.391414
      px      :     0.159584
      py      :     0.115525
      dz2     :     0.010360  d :     0.104369
      dxz     :     0.033717
      dyz     :     0.003629
      dx2y2   :     0.022692
      dxy     :     0.033969
 55 O s       :     3.166867  s :     3.166867
      pz      :     1.340624  p :     4.439068
      px      :     1.608987
      py      :     1.489457
      dz2     :     0.028669  d :     0.089305
      dxz     :     0.013262
      dyz     :     0.020181
      dx2y2   :     0.011631
      dxy     :     0.015562
      f0      :     0.005912  f :     0.015937
      f+1     :     0.002779
      f-1     :     0.000445
      f+2     :     0.001106
      f-2     :     0.002818
      f+3     :     0.002238
      f-3     :     0.000639
 56 H s       :     0.607729  s :     0.607729
      pz      :     0.102410  p :     0.452308
      px      :     0.134933
      py      :     0.214965
      dz2     :     0.018901  d :     0.104924
      dxz     :     0.011023
      dyz     :     0.020929
      dx2y2   :     0.028385
      dxy     :     0.025685
 57 H s       :     0.629451  s :     0.629451
      pz      :     0.173125  p :     0.388790
      px      :     0.120432
      py      :     0.095233
      dz2     :     0.033497  d :     0.101911
      dxz     :     0.034191
      dyz     :     0.030514
      dx2y2   :     0.002144
      dxy     :     0.001565
 58 O s       :     3.185050  s :     3.185050
      pz      :     1.497836  p :     4.457498
      px      :     1.579674
      py      :     1.379988
      dz2     :     0.017369  d :     0.080068
      dxz     :     0.018213
      dyz     :     0.011379
      dx2y2   :     0.024911
      dxy     :     0.008195
      f0      :     0.001006  f :     0.016194
      f+1     :     0.003636
      f-1     :     0.003710
      f+2     :     0.002300
      f-2     :     0.001120
      f+3     :     0.000924
      f-3     :     0.003498
 59 H s       :     0.635744  s :     0.635744
      pz      :     0.176693  p :     0.410195
      px      :     0.138278
      py      :     0.095225
      dz2     :     0.036091  d :     0.106595
      dxz     :     0.028030
      dyz     :     0.020161
      dx2y2   :     0.013124
      dxy     :     0.009188
 60 H s       :     0.626178  s :     0.626178
      pz      :     0.090087  p :     0.365276
      px      :     0.103506
      py      :     0.171683
      dz2     :     0.008940  d :     0.095187
      dxz     :     0.001180
      dyz     :     0.027614
      dx2y2   :     0.026474
      dxy     :     0.030980
 61 O s       :     3.186474  s :     3.186474
      pz      :     1.540095  p :     4.466012
      px      :     1.391822
      py      :     1.534095
      dz2     :     0.011534  d :     0.082633
      dxz     :     0.029965
      dyz     :     0.012613
      dx2y2   :     0.005231
      dxy     :     0.023291
      f0      :     0.002989  f :     0.017680
      f+1     :     0.003408
      f-1     :     0.001055
      f+2     :     0.002336
      f-2     :     0.005239
      f+3     :     0.001774
      f-3     :     0.000879
 62 H s       :     0.626730  s :     0.626730
      pz      :     0.137555  p :     0.420484
      px      :     0.132114
      py      :     0.150815
      dz2     :     0.017134  d :     0.104236
      dxz     :     0.020297
      dyz     :     0.019278
      dx2y2   :     0.028504
      dxy     :     0.019023
 63 H s       :     0.624659  s :     0.624659
      pz      :     0.148408  p :     0.378794
      px      :     0.124241
      py      :     0.106144
      dz2     :     0.024144  d :     0.099698
      dxz     :     0.025286
      dyz     :     0.015848
      dx2y2   :     0.017531
      dxy     :     0.016888
 64 O s       :     3.189103  s :     3.189103
      pz      :     1.334127  p :     4.458314
      px      :     1.612973
      py      :     1.511214
      dz2     :     0.010519  d :     0.077372
      dxz     :     0.011678
      dyz     :     0.034190
      dx2y2   :     0.012731
      dxy     :     0.008254
      f0      :     0.001545  f :     0.018420
      f+1     :     0.001116
      f-1     :     0.006072
      f+2     :     0.003648
      f-2     :     0.003919
      f+3     :     0.000726
      f-3     :     0.001394
 65 H s       :     0.627657  s :     0.627657
      pz      :     0.123680  p :     0.402050
      px      :     0.136203
      py      :     0.142166
      dz2     :     0.027032  d :     0.106584
      dxz     :     0.021008
      dyz     :     0.024867
      dx2y2   :     0.017513
      dxy     :     0.016165
 66 H s       :     0.611165  s :     0.611165
      pz      :     0.118708  p :     0.370615
      px      :     0.106845
      py      :     0.145062
      dz2     :     0.024760  d :     0.097268
      dxz     :     0.019119
      dyz     :     0.025663
      dx2y2   :     0.013100
      dxy     :     0.014626
 67 O s       :     3.205116  s :     3.205116
      pz      :     1.537778  p :     4.474049
      px      :     1.376230
      py      :     1.560042
      dz2     :     0.018539  d :     0.087185
      dxz     :     0.010669
      dyz     :     0.020549
      dx2y2   :     0.021169
      dxy     :     0.016259
      f0      :     0.000472  f :     0.018110
      f+1     :     0.002978
      f-1     :     0.003847
      f+2     :     0.002284
      f-2     :     0.001966
      f+3     :     0.004949
      f-3     :     0.001613
 68 H s       :     0.614056  s :     0.614056
      pz      :     0.092180  p :     0.357635
      px      :     0.166967
      py      :     0.098488
      dz2     :     0.010222  d :     0.094463
      dxz     :     0.027830
      dyz     :     0.001543
      dx2y2   :     0.024678
      dxy     :     0.030190
 69 H s       :     0.602115  s :     0.602115
      pz      :     0.212313  p :     0.452534
      px      :     0.085649
      py      :     0.154571
      dz2     :     0.030600  d :     0.096208
      dxz     :     0.015219
      dyz     :     0.024648
      dx2y2   :     0.014605
      dxy     :     0.011136
 70 O s       :     3.212698  s :     3.212698
      pz      :     1.672430  p :     4.490879
      px      :     1.505420
      py      :     1.313029
      dz2     :     0.012361  d :     0.067034
      dxz     :     0.005371
      dyz     :     0.002371
      dx2y2   :     0.016842
      dxy     :     0.030090
      f0      :     0.001287  f :     0.017751
      f+1     :     0.001382
      f-1     :     0.001817
      f+2     :     0.000496
      f-2     :     0.000865
      f+3     :     0.006160
      f-3     :     0.005743
 71 H s       :     0.613080  s :     0.613080
      pz      :     0.113640  p :     0.370652
      px      :     0.160280
      py      :     0.096732
      dz2     :     0.009407  d :     0.097797
      dxz     :     0.022593
      dyz     :     0.012263
      dx2y2   :     0.030920
      dxy     :     0.022613
 72 H s       :     0.620255  s :     0.620255
      pz      :     0.116660  p :     0.411049
      px      :     0.121920
      py      :     0.172470
      dz2     :     0.008578  d :     0.098883
      dxz     :     0.005593
      dyz     :     0.029689
      dx2y2   :     0.023361
      dxy     :     0.031661
 73 O s       :     3.213873  s :     3.213873
      pz      :     1.586670  p :     4.535908
      px      :     1.526562
      py      :     1.422676
      dz2     :     0.005018  d :     0.080642
      dxz     :     0.013431
      dyz     :     0.020509
      dx2y2   :     0.021575
      dxy     :     0.020108
      f0      :     0.002143  f :     0.016784
      f+1     :     0.000601
      f-1     :     0.001439
      f+2     :     0.003274
      f-2     :     0.002035
      f+3     :     0.003270
      f-3     :     0.004022
 74 H s       :     0.617396  s :     0.617396
      pz      :     0.129879  p :     0.478954
      px      :     0.218077
      py      :     0.130998
      dz2     :     0.015798  d :     0.105677
      dxz     :     0.027528
      dyz     :     0.008204
      dx2y2   :     0.029516
      dxy     :     0.024633
 75 H s       :     0.606997  s :     0.606997
      pz      :     0.126700  p :     0.385350
      px      :     0.092208
      py      :     0.166442
      dz2     :     0.016458  d :     0.086458
      dxz     :     0.007713
      dyz     :     0.023298
      dx2y2   :     0.018321
      dxy     :     0.020667
 76 O s       :     3.213186  s :     3.213186
      pz      :     1.564205  p :     4.498618
      px      :     1.314467
      py      :     1.619946
      dz2     :     0.015452  d :     0.076958
      dxz     :     0.016788
      dyz     :     0.010541
      dx2y2   :     0.019600
      dxy     :     0.014577
      f0      :     0.000730  f :     0.016605
      f+1     :     0.003409
      f-1     :     0.001920
      f+2     :     0.001218
      f-2     :     0.004014
      f+3     :     0.001723
      f-3     :     0.003592
 77 H s       :     0.620969  s :     0.620969
      pz      :     0.148354  p :     0.374787
      px      :     0.093655
      py      :     0.132778
      dz2     :     0.027860  d :     0.098382
      dxz     :     0.018311
      dyz     :     0.020373
      dx2y2   :     0.016411
      dxy     :     0.015427
 78 H s       :     0.619966  s :     0.619966
      pz      :     0.097353  p :     0.368317
      px      :     0.160398
      py      :     0.110566
      dz2     :     0.008066  d :     0.092284
      dxz     :     0.028197
      dyz     :     0.002260
      dx2y2   :     0.023400
      dxy     :     0.030361
 79 O s       :     3.213718  s :     3.213718
      pz      :     1.479985  p :     4.463925
      px      :     1.511611
      py      :     1.472330
      dz2     :     0.010045  d :     0.083344
      dxz     :     0.025009
      dyz     :     0.019318
      dx2y2   :     0.024570
      dxy     :     0.004402
      f0      :     0.002747  f :     0.018665
      f+1     :     0.001777
      f-1     :     0.000477
      f+2     :     0.006557
      f-2     :     0.001497
      f+3     :     0.003216
      f-3     :     0.002395
 80 H s       :     0.614897  s :     0.614897
      pz      :     0.118300  p :     0.369647
      px      :     0.159401
      py      :     0.091947
      dz2     :     0.022342  d :     0.097862
      dxz     :     0.025245
      dyz     :     0.010503
      dx2y2   :     0.020217
      dxy     :     0.019555
 81 H s       :     0.597930  s :     0.597930
      pz      :     0.122630  p :     0.434556
      px      :     0.103627
      py      :     0.208298
      dz2     :     0.017572  d :     0.097624
      dxz     :     0.007788
      dyz     :     0.025106
      dx2y2   :     0.022236
      dxy     :     0.024922
 82 O s       :     3.206820  s :     3.206820
      pz      :     1.497180  p :     4.542209
      px      :     1.542261
      py      :     1.502768
      dz2     :     0.011402  d :     0.072757
      dxz     :     0.007629
      dyz     :     0.022448
      dx2y2   :     0.008091
      dxy     :     0.023187
      f0      :     0.000878  f :     0.016486
      f+1     :     0.002363
      f-1     :     0.003655
      f+2     :     0.002365
      f-2     :     0.002352
      f+3     :     0.001070
      f-3     :     0.003803
 83 H s       :     0.609889  s :     0.609889
      pz      :     0.105018  p :     0.472304
      px      :     0.209193
      py      :     0.158093
      dz2     :     0.011994  d :     0.102578
      dxz     :     0.021576
      dyz     :     0.010358
      dx2y2   :     0.032649
      dxy     :     0.026002
 84 H s       :     0.622756  s :     0.622756
      pz      :     0.144884  p :     0.362621
      px      :     0.098784
      py      :     0.118953
      dz2     :     0.029635  d :     0.094873
      dxz     :     0.019136
      dyz     :     0.022913
      dx2y2   :     0.010425
      dxy     :     0.012765
 85 O s       :     3.218288  s :     3.218288
      pz      :     1.501678  p :     4.485984
      px      :     1.629787
      py      :     1.354519
      dz2     :     0.016496  d :     0.076408
      dxz     :     0.003688
      dyz     :     0.025513
      dx2y2   :     0.019337
      dxy     :     0.011374
      f0      :     0.003492  f :     0.017134
      f+1     :     0.000863
      f-1     :     0.005972
      f+2     :     0.002503
      f-2     :     0.001097
      f+3     :     0.001648
      f-3     :     0.001559
 86 H s       :     0.607261  s :     0.607261
      pz      :     0.165668  p :     0.363998
      px      :     0.105855
      py      :     0.092475
      dz2     :     0.031919  d :     0.095609
      dxz     :     0.024332
      dyz     :     0.022763
      dx2y2   :     0.007711
      dxy     :     0.008883
 87 H s       :     0.618424  s :     0.618424
      pz      :     0.110995  p :     0.376935
      px      :     0.117771
      py      :     0.148169
      dz2     :     0.010011  d :     0.099472
      dxz     :     0.006223
      dyz     :     0.029891
      dx2y2   :     0.024668
      dxy     :     0.028680
 88 O s       :     3.178019  s :     3.178019
      pz      :     1.506760  p :     4.423946
      px      :     1.489283
      py      :     1.427904
      dz2     :     0.011644  d :     0.108359
      dxz     :     0.030726
      dyz     :     0.017558
      dx2y2   :     0.040332
      dxy     :     0.008099
      f0      :     0.001819  f :     0.020242
      f+1     :     0.003568
      f-1     :     0.001675
      f+2     :     0.005076
      f-2     :     0.001307
      f+3     :     0.002418
      f-3     :     0.004379
 89 H s       :     0.627606  s :     0.627606
      pz      :     0.100242  p :     0.366091
      px      :     0.093408
      py      :     0.172441
      dz2     :     0.013540  d :     0.098857
      dxz     :     0.003482
      dyz     :     0.028423
      dx2y2   :     0.024861
      dxy     :     0.028550
 90 H s       :     0.600418  s :     0.600418
      pz      :     0.189169  p :     0.454366
      px      :     0.165474
      py      :     0.099723
      dz2     :     0.028360  d :     0.098427
      dxz     :     0.025372
      dyz     :     0.015696
      dx2y2   :     0.016027
      dxy     :     0.012973
 91 O s       :     3.212810  s :     3.212810
      pz      :     1.509680  p :     4.473747
      px      :     1.329069
      py      :     1.634998
      dz2     :     0.005745  d :     0.074107
      dxz     :     0.033308
      dyz     :     0.012365
      dx2y2   :     0.014935
      dxy     :     0.007754
      f0      :     0.002631  f :     0.018643
      f+1     :     0.005344
      f-1     :     0.001488
      f+2     :     0.004731
      f-2     :     0.002113
      f+3     :     0.001737
      f-3     :     0.000600
 92 H s       :     0.605626  s :     0.605626
      pz      :     0.120088  p :     0.352454
      px      :     0.129766
      py      :     0.102600
      dz2     :     0.014079  d :     0.092498
      dxz     :     0.028887
      dyz     :     0.007841
      dx2y2   :     0.018169
      dxy     :     0.023521
 93 H s       :     0.633613  s :     0.633613
      pz      :     0.178417  p :     0.429094
      px      :     0.115776
      py      :     0.134902
      dz2     :     0.032159  d :     0.108466
      dxz     :     0.023124
      dyz     :     0.024938
      dx2y2   :     0.014541
      dxy     :     0.013703
 94 O s       :     3.225901  s :     3.225901
      pz      :     1.553533  p :     4.483940
      px      :     1.541043
      py      :     1.389364
      dz2     :     0.012621  d :     0.078852
      dxz     :     0.017651
      dyz     :     0.009362
      dx2y2   :     0.010137
      dxy     :     0.029081
      f0      :     0.000325  f :     0.019336
      f+1     :     0.003440
      f-1     :     0.002817
      f+2     :     0.001752
      f-2     :     0.003906
      f+3     :     0.004927
      f-3     :     0.002169
 95 H s       :     0.620805  s :     0.620805
      pz      :     0.143912  p :     0.386814
      px      :     0.146261
      py      :     0.096641
      dz2     :     0.027461  d :     0.099508
      dxz     :     0.024292
      dyz     :     0.015025
      dx2y2   :     0.018319
      dxy     :     0.014410
 96 H s       :     0.599431  s :     0.599431
      pz      :     0.095622  p :     0.361144
      px      :     0.124377
      py      :     0.141145
      dz2     :     0.009083  d :     0.094752
      dxz     :     0.007143
      dyz     :     0.023232
      dx2y2   :     0.026527
      dxy     :     0.028766
 97 Q 
 98 Q 
 99 Q 
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
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 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 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      6.1540     6.0000    -0.1540     3.5423     3.5423    -0.0000
  1 H      0.8116     1.0000     0.1884     0.9269     0.9269     0.0000
  2 H      0.7837     1.0000     0.2163     0.9563     0.9563    -0.0000
  3 C      6.3931     6.0000    -0.3931     3.8583     3.8583    -0.0000
  4 H      0.8032     1.0000     0.1968     0.9600     0.9600    -0.0000
  5 H      0.8197     1.0000     0.1803     1.0171     1.0171    -0.0000
  6 C      6.1822     6.0000    -0.1822     3.5242     3.5242     0.0000
  7 H      0.8334     1.0000     0.1666     0.9481     0.9481     0.0000
  8 H      0.8972     1.0000     0.1028     1.0565     1.0565     0.0000
  9 C      6.1574     6.0000    -0.1574     3.7499     3.7499    -0.0000
 10 H      0.8343     1.0000     0.1657     0.9754     0.9754     0.0000
 11 H      0.8777     1.0000     0.1223     1.0065     1.0065    -0.0000
 12 O      8.4943     8.0000    -0.4943     1.7970     1.7970     0.0000
 13 H      0.7955     1.0000     0.2045     1.0587     1.0587     0.0000
 14 O      8.4702     8.0000    -0.4702     1.6565     1.6565    -0.0000
 15 H      0.7635     1.0000     0.2365     1.0216     1.0216     0.0000
 16 O      8.4754     8.0000    -0.4754     1.9718     1.9718    -0.0000
 17 H      0.7152     1.0000     0.2848     0.9621     0.9621    -0.0000
 18 H      0.7937     1.0000     0.2063     1.0141     1.0141    -0.0000
 19 O      8.5554     8.0000    -0.5554     1.9510     1.9510    -0.0000
 20 H      0.7243     1.0000     0.2757     0.9701     0.9701    -0.0000
 21 H      0.7473     1.0000     0.2527     0.9679     0.9679     0.0000
 22 O      8.4697     8.0000    -0.4697     2.0072     2.0072    -0.0000
 23 H      0.7528     1.0000     0.2472     0.9784     0.9784    -0.0000
 24 H      0.7376     1.0000     0.2624     0.9694     0.9694    -0.0000
 25 O      8.5652     8.0000    -0.5652     2.0339     2.0339    -0.0000
 26 H      0.7192     1.0000     0.2808     0.9659     0.9659     0.0000
 27 H      0.7675     1.0000     0.2325     0.9907     0.9907    -0.0000
 28 O      8.5653     8.0000    -0.5653     1.9246     1.9246    -0.0000
 29 H      0.6360     1.0000     0.3640     0.8914     0.8914    -0.0000
 30 H      0.8195     1.0000     0.1805     1.0087     1.0087    -0.0000
 31 O      8.6139     8.0000    -0.6139     1.8976     1.8976    -0.0000
 32 H      0.7356     1.0000     0.2644     0.9977     0.9977    -0.0000
 33 H      0.6645     1.0000     0.3355     0.9607     0.9607     0.0000
 34 O      8.4919     8.0000    -0.4919     1.9828     1.9828     0.0000
 35 H      0.7531     1.0000     0.2469     0.9477     0.9477     0.0000
 36 H      0.7012     1.0000     0.2988     0.9416     0.9416     0.0000
 37 O      8.5689     8.0000    -0.5689     1.8948     1.8948    -0.0000
 38 H      0.6917     1.0000     0.3083     0.9417     0.9417    -0.0000
 39 H      0.7101     1.0000     0.2899     0.9508     0.9508     0.0000
 40 O      8.5650     8.0000    -0.5650     1.8536     1.8536    -0.0000
 41 H      0.7195     1.0000     0.2805     0.9476     0.9476     0.0000
 42 H      0.7284     1.0000     0.2716     0.9714     0.9714     0.0000
 43 O      8.5397     8.0000    -0.5397     1.8532     1.8532     0.0000
 44 H      0.7658     1.0000     0.2342     0.9581     0.9581    -0.0000
 45 H      0.6919     1.0000     0.3081     0.9387     0.9387     0.0000
 46 O      8.5663     8.0000    -0.5663     1.9220     1.9220     0.0000
 47 H      0.6856     1.0000     0.3144     0.9375     0.9375     0.0000
 48 H      0.7279     1.0000     0.2721     0.9802     0.9802     0.0000
 49 O      8.5528     8.0000    -0.5528     1.9222     1.9222    -0.0000
 50 H      0.7254     1.0000     0.2746     0.9426     0.9426    -0.0000
 51 H      0.7222     1.0000     0.2778     0.9317     0.9317    -0.0000
 52 O      8.5541     8.0000    -0.5541     1.9168     1.9168     0.0000
 53 H      0.6859     1.0000     0.3141     0.9333     0.9333    -0.0000
 54 H      0.7137     1.0000     0.2863     0.9387     0.9387     0.0000
 55 O      8.5623     8.0000    -0.5623     1.8840     1.8840     0.0000
 56 H      0.6928     1.0000     0.3072     0.9167     0.9167     0.0000
 57 H      0.7625     1.0000     0.2375     0.9954     0.9954    -0.0000
 58 O      8.5197     8.0000    -0.5197     1.9253     1.9253     0.0000
 59 H      0.7360     1.0000     0.2640     0.9541     0.9541     0.0000
 60 H      0.7156     1.0000     0.2844     0.9573     0.9573     0.0000
 61 O      8.4681     8.0000    -0.4681     1.8409     1.8409     0.0000
 62 H      0.8147     1.0000     0.1853     1.0378     1.0378     0.0000
 63 H      0.7201     1.0000     0.2799     0.9360     0.9360    -0.0000
 64 O      8.5698     8.0000    -0.5698     1.8838     1.8838     0.0000
 65 H      0.7428     1.0000     0.2572     0.9868     0.9868    -0.0000
 66 H      0.6705     1.0000     0.3295     0.9045     0.9045     0.0000
 67 O      8.5933     8.0000    -0.5933     1.8603     1.8603     0.0000
 68 H      0.6837     1.0000     0.3163     0.9342     0.9342     0.0000
 69 H      0.7013     1.0000     0.2987     0.9544     0.9544     0.0000
 70 O      8.5812     8.0000    -0.5812     1.9353     1.9353    -0.0000
 71 H      0.6732     1.0000     0.3268     0.9170     0.9170    -0.0000
 72 H      0.7342     1.0000     0.2658     0.9783     0.9783    -0.0000
 73 O      8.7017     8.0000    -0.7017     1.8528     1.8528     0.0000
 74 H      0.6974     1.0000     0.3026     0.9695     0.9695    -0.0000
 75 H      0.6528     1.0000     0.3472     0.9071     0.9071     0.0000
 76 O      8.5892     8.0000    -0.5892     1.8993     1.8993     0.0000
 77 H      0.7130     1.0000     0.2870     0.9523     0.9523     0.0000
 78 H      0.7037     1.0000     0.2963     0.9440     0.9440    -0.0000
 79 O      8.5833     8.0000    -0.5833     1.9050     1.9050    -0.0000
 80 H      0.7194     1.0000     0.2806     0.9668     0.9668     0.0000
 81 H      0.7033     1.0000     0.2967     0.9264     0.9264     0.0000
 82 O      8.6504     8.0000    -0.6504     1.7918     1.7918     0.0000
 83 H      0.6883     1.0000     0.3117     0.9627     0.9627    -0.0000
 84 H      0.6886     1.0000     0.3114     0.9532     0.9532     0.0000
 85 O      8.5849     8.0000    -0.5849     1.9494     1.9494    -0.0000
 86 H      0.6867     1.0000     0.3133     0.9430     0.9430    -0.0000
 87 H      0.7039     1.0000     0.2961     0.9565     0.9565    -0.0000
 88 O      8.5537     8.0000    -0.5537     1.9218     1.9218     0.0000
 89 H      0.7527     1.0000     0.2473     0.9900     0.9900    -0.0000
 90 H      0.6806     1.0000     0.3194     0.9187     0.9187     0.0000
 91 O      8.5095     8.0000    -0.5095     1.8554     1.8554    -0.0000
 92 H      0.7035     1.0000     0.2965     0.9657     0.9657     0.0000
 93 H      0.7867     1.0000     0.2133     0.9848     0.9848     0.0000
 94 O      8.5687     8.0000    -0.5687     1.8591     1.8591    -0.0000
 95 H      0.7650     1.0000     0.2350     1.0029     1.0029    -0.0000
 96 H      0.6809     1.0000     0.3191     0.9312     0.9312    -0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     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
241 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
242 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
243 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
244 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
245 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
246 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
247 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
248 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
249 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
250 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
251 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
252 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
253 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
254 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
255 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
256 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
257 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
258 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
259 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
260 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
261 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
262 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
263 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
264 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
265 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
266 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
267 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
268 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
269 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
270 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
271 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
272 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
273 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
274 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
275 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
276 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
277 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
278 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
279 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
280 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
281 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
282 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
283 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
284 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
285 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
286 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
287 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
288 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
289 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
290 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
291 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
292 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
293 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
294 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
295 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
296 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
297 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
298 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
299 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
300 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
301 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
302 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
303 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
304 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
305 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
306 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
307 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
308 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
309 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
310 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
311 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
312 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
313 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
314 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
315 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
316 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
317 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
318 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
319 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
320 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
321 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
322 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
323 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
324 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
325 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
326 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
327 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
328 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
329 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
330 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
331 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
332 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
333 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
334 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
335 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
336 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
337 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
338 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
339 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
340 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
341 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
342 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
343 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
344 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
345 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
346 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
347 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
348 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
349 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
350 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
351 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
352 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
353 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
354 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
355 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
356 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
357 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
358 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
359 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
360 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
361 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
362 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
363 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
364 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
365 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
366 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
367 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
368 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
369 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
370 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
371 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
372 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
373 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
374 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
375 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
376 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
377 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
378 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
379 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
380 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
381 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
382 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
383 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
384 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
385 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
386 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
387 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
388 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
389 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
390 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
391 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
392 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
393 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
394 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
395 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
396 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
397 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9164 B(  0-C ,  2-H ) :   0.9461 B(  0-C ,  3-C ) :   0.7569 
B(  0-C , 14-O ) :   0.7598 B(  3-C ,  4-H ) :   1.0157 B(  3-C ,  5-H ) :   1.0450 
B(  3-C ,  6-C ) :   0.8763 B(  6-C ,  7-H ) :   0.9907 B(  6-C ,  8-H ) :   1.0316 
B(  6-C ,  9-C ) :   0.7316 B(  9-C , 10-H ) :   0.9798 B(  9-C , 11-H ) :   1.0518 
B(  9-C , 12-O ) :   0.8640 B( 12-O , 13-H ) :   0.9272 B( 14-O , 15-H ) :   0.9136 
B( 16-O , 17-H ) :   0.9086 B( 16-O , 18-H ) :   0.9502 B( 19-O , 20-H ) :   0.9118 
B( 19-O , 21-H ) :   0.9165 B( 22-O , 23-H ) :   0.9265 B( 22-O , 24-H ) :   0.9455 
B( 25-O , 26-H ) :   0.9182 B( 25-O , 27-H ) :   0.9748 B( 28-O , 29-H ) :   0.8326 
B( 28-O , 30-H ) :   0.9989 B( 31-O , 32-H ) :   0.9848 B( 31-O , 33-H ) :   0.8999 
B( 34-O , 35-H ) :   0.9214 B( 34-O , 36-H ) :   0.9333 B( 37-O , 38-H ) :   0.9304 
B( 37-O , 39-H ) :   0.9398 B( 40-O , 41-H ) :   0.8885 B( 40-O , 42-H ) :   0.9563 
B( 43-O , 44-H ) :   0.9302 B( 43-O , 45-H ) :   0.9243 B( 46-O , 47-H ) :   0.9316 
B( 46-O , 48-H ) :   0.9286 B( 49-O , 50-H ) :   0.9187 B( 49-O , 51-H ) :   0.9269 
B( 52-O , 53-H ) :   0.9225 B( 52-O , 54-H ) :   0.9335 B( 55-O , 56-H ) :   0.8636 
B( 55-O , 57-H ) :   0.9514 B( 58-O , 59-H ) :   0.9194 B( 58-O , 60-H ) :   0.9443 
B( 61-O , 62-H ) :   0.9500 B( 61-O , 63-H ) :   0.9310 B( 64-O , 65-H ) :   0.9779 
B( 64-O , 66-H ) :   0.8863 B( 67-O , 68-H ) :   0.9238 B( 67-O , 69-H ) :   0.8639 
B( 70-O , 71-H ) :   0.9101 B( 70-O , 72-H ) :   0.9477 B( 73-O , 74-H ) :   0.9232 
B( 73-O , 75-H ) :   0.8562 B( 76-O , 77-H ) :   0.9409 B( 76-O , 78-H ) :   0.9122 
B( 79-O , 80-H ) :   0.9581 B( 79-O , 81-H ) :   0.8555 B( 82-O , 83-H ) :   0.8581 
B( 82-O , 84-H ) :   0.9405 B( 85-O , 86-H ) :   0.9364 B( 85-O , 87-H ) :   0.9530 
B( 88-O , 89-H ) :   0.9743 B( 88-O , 90-H ) :   0.8471 B( 91-O , 92-H ) :   0.9460 
B( 91-O , 93-H ) :   0.9219 B( 94-O , 95-H ) :   0.9473 B( 94-O , 96-H ) :   0.9082 


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

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

Total SCF time: 0 days 0 hours 8 min 54 sec 

Total time                  ....     534.484 sec
Sum of individual times     ....     519.155 sec  ( 97.1%)

Fock matrix formation       ....     461.592 sec  ( 86.4%)
  Split-RI-J                ....      38.481 sec  (  8.3% of F)
  Chain of spheres X        ....     388.469 sec  ( 84.2% of F)
  XC integration            ....      27.867 sec  (  6.0% of F)
    Basis function eval.    ....       5.207 sec  ( 18.7% of XC)
    Density eval.           ....      10.988 sec  ( 39.4% of XC)
    XC-Functional eval.     ....       0.265 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.129 sec  ( 25.6% of XC)
Diagonalization             ....       9.442 sec  (  1.8%)
Density matrix formation    ....       1.674 sec  (  0.3%)
Population analysis         ....       2.911 sec  (  0.5%)
Initial guess               ....       4.716 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.903 sec  (  1.9%)
SOSCF solution              ....       9.462 sec  (  1.8%)
Grid generation             ....      19.456 sec  (  3.6%)

Maximum memory used throughout the entire SCF-calculation: 938.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2539.510148218819
-------------------------   --------------------



           ************************************************************
           *        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                  ...  613
Basis set dimensions             ... 2414
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 ( 23.0 sec)
RI-J gradient            (SHARK) ... done (  9.0 sec)
COSX-gradient                    ... done (100.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1548 FIXED CARTESIAN COORDINATES
   1   C   :   -0.000343772    0.017873432    0.004618798
   2   H   :    0.004638229    0.021325345   -0.015373665
   3   H   :    0.000594417   -0.001881063   -0.004296986
   4   C   :    0.017439118    0.005364595    0.003154381
   5   H   :    0.005130615   -0.008293631    0.001807008
   6   H   :    0.010932395   -0.019056290   -0.021135584
   7   C   :   -0.019605592    0.019399322   -0.000270248
   8   H   :   -0.003547133   -0.017714716   -0.007475857
   9   H   :    0.000861250   -0.003483529    0.008402323
  10   C   :    0.001368486   -0.009584428    0.020698851
  11   H   :    0.011324973    0.008754767    0.004391529
  12   H   :    0.002361037   -0.012395453   -0.002289678
  13   O   :   -0.000171814    0.013983206   -0.010415826
  14   H   :   -0.011783376   -0.010475569   -0.003463294
  15   O   :   -0.047209240   -0.011318365   -0.026983022
  16   H   :    0.030846951    0.011318531    0.036037519
  17   O   :    0.003353205    0.033591695    0.039428505
  18   H   :    0.008213302   -0.017782077   -0.032303423
  19   H   :   -0.013094334   -0.016019188   -0.004873974
  20   O   :   -0.038214846    0.003219536    0.015090491
  21   H   :    0.028376148    0.010276533   -0.013526673
  22   H   :    0.008121064   -0.015044396   -0.005649874
  23   O   :    0.004516743    0.009310910   -0.025486252
  24   H   :    0.005424343   -0.013899920    0.014129225
  25   H   :   -0.017048430    0.006279264    0.011250858
  26   O   :   -0.006297260    0.035189888   -0.021758843
  27   H   :    0.001684794   -0.010808146   -0.001695378
  28   H   :    0.010273028   -0.021763673    0.017784472
  29   O   :   -0.039194123    0.020129433   -0.007593014
  30   H   :    0.028496495   -0.017887773   -0.009913522
  31   H   :    0.012324441   -0.006482224    0.016604840
  32   O   :   -0.021360618   -0.039600245   -0.004304693
  33   H   :    0.021750454    0.018630607    0.001171650
  34   H   :    0.001319892    0.018307469    0.019056320
  35   O   :   -0.032650488   -0.015439648   -0.034399093
  36   H   :    0.037649472    0.013362878    0.046436933
  37   H   :   -0.009388957   -0.013370852   -0.005313977
  38   O   :   -0.022690676   -0.016137458   -0.013392305
  39   H   :    0.004343200    0.020406110    0.006967996
  40   H   :    0.015160946    0.000939700    0.009181361
  41   O   :    0.027876896    0.005681492   -0.024828795
  42   H   :   -0.012102008   -0.006544594    0.027401675
  43   H   :   -0.008872195    0.004556430   -0.001194185
  44   O   :   -0.024336723    0.050559443   -0.004983825
  45   H   :    0.012154493   -0.030149243    0.017615577
  46   H   :    0.009005906   -0.014728195   -0.016697531
  47   O   :    0.030271073    0.017005834   -0.004496084
  48   H   :   -0.021248396    0.005316265    0.016754892
  49   H   :   -0.008567675   -0.018163054    0.005811476
  50   O   :    0.019631452    0.004298858    0.019820188
  51   H   :   -0.003069554   -0.009050824    0.021076391
  52   H   :   -0.023956438    0.015176592   -0.047765171
  53   O   :   -0.036187727   -0.018168044    0.022926695
  54   H   :    0.016339525    0.009509112   -0.024114083
  55   H   :    0.021945075    0.001797508    0.007604824
  56   O   :   -0.025714328    0.033845891   -0.005054112
  57   H   :    0.010957182   -0.025482458   -0.002103755
  58   H   :    0.011788829   -0.006579931    0.007529288
  59   O   :   -0.023755662    0.011298596    0.025802119
  60   H   :    0.013145176   -0.001128848   -0.018309689
  61   H   :    0.009792834   -0.005386348   -0.001999923
  62   O   :    0.016128696    0.011360246   -0.012557061
  63   H   :   -0.006265803   -0.007902492    0.005477184
  64   H   :    0.001784438   -0.002749611    0.008627929
  65   O   :    0.015784107    0.000782891   -0.023115271
  66   H   :   -0.007106687   -0.008200408    0.020627470
  67   H   :   -0.001137367   -0.002754470   -0.013561960
  68   O   :    0.003985055   -0.004477186   -0.002112384
  69   H   :   -0.011923638   -0.003220917   -0.003684269
  70   H   :    0.007775574    0.004656107   -0.004343759
  71   O   :    0.008640792    0.008578164    0.000373945
  72   H   :   -0.000201890    0.012701396    0.000688650
  73   H   :   -0.003867563   -0.007026079    0.003036996
  74   O   :   -0.028539919    0.035755598    0.027655126
  75   H   :    0.015929272   -0.011302395   -0.007378151
  76   H   :   -0.004056494   -0.022580842   -0.014328425
  77   O   :   -0.020242078   -0.000057897    0.001855827
  78   H   :    0.004640448    0.003221532    0.001233293
  79   H   :    0.023111912   -0.005980987    0.002388788
  80   O   :   -0.010928671   -0.000345207   -0.001181619
  81   H   :    0.001963883    0.008879238   -0.007784117
  82   H   :    0.008466828   -0.008329821    0.002749730
  83   O   :    0.023956375    0.025736247   -0.009390792
  84   H   :   -0.014132223   -0.013806213    0.001544751
  85   H   :   -0.003063298   -0.007513955    0.002891197
  86   O   :    0.001654721    0.008975191    0.012460903
  87   H   :    0.005049146    0.003260853    0.000281117
  88   H   :   -0.005087344   -0.011009420    0.000583302
  89   O   :    0.001025737    0.011909920    0.007592421
  90   H   :   -0.011730802    0.000074755    0.000246614
  91   H   :   -0.000764699   -0.001931822   -0.005196353
  92   O   :    0.031063537   -0.011949856   -0.000009388
  93   H   :   -0.001389841   -0.005817710    0.019271221
  94   H   :   -0.026385006    0.011252338   -0.017556955
  95   O   :   -0.024851107   -0.019317759    0.007892045
  96   H   :    0.009201045    0.014658820    0.000157651
  97   H   :    0.014743047   -0.006124956   -0.018817279
  98   Q   :    0.166434865   -0.188791716    0.035675007
  99   Q   :   -0.275758173   -0.063702565   -0.067717800
 100   Q   :    0.106952090    0.247843622    0.027824969
 101   Q   :    0.233690716    0.116754700    0.050716455
 102   Q   :   -0.157013397   -0.171283961    0.149526724
 103   Q   :   -0.083274733    0.056808424   -0.195052598
 104   Q   :   -0.140326873   -0.185315064    0.201074622
 105   Q   :   -0.103683443    0.081532099   -0.218915079
 106   Q   :    0.246807383    0.097392114    0.013852566
 107   Q   :    0.204450945    0.122417912    0.188801916
 108   Q   :    0.062501937   -0.130072017   -0.240782032
 109   Q   :   -0.255895488    0.011405266    0.059578471
 110   Q   :   -0.124070283   -0.134815491    0.201788812
 111   Q   :    0.065615445    0.278371950    0.013869646
 112   Q   :    0.058199684   -0.148171110   -0.216152588
 113   Q   :    0.028593937    0.275785165   -0.040139407
 114   Q   :    0.187363337   -0.179905382    0.129313550
 115   Q   :   -0.210501303   -0.089499306   -0.084176454
 116   Q   :    0.011797579   -0.141533620    0.179822934
 117   Q   :   -0.126494439   -0.051230345   -0.224077205
 118   Q   :    0.118308130    0.184019284    0.035864628
 119   Q   :   -0.037823918   -0.152228276   -0.202589792
 120   Q   :    0.214574417   -0.018524163    0.195728025
 121   Q   :   -0.179209705    0.169558586    0.023136440
 122   Q   :    0.070681964   -0.254723855    0.123760228
 123   Q   :   -0.147864108    0.059245680   -0.252618166
 124   Q   :    0.076193983    0.197687688    0.134041492
 125   Q   :    0.052331450    0.131611952   -0.285401663
 126   Q   :   -0.079797160    0.143734751    0.220190814
 127   Q   :    0.033265912   -0.279107951    0.065311868
 128   Q   :    0.267032945    0.041004884   -0.142503198
 129   Q   :   -0.251544911    0.066737109   -0.101168391
 130   Q   :   -0.007617510   -0.116872415    0.241356914
 131   Q   :   -0.179935948   -0.003998160   -0.222385246
 132   Q   :    0.237431383   -0.158648514    0.030766810
 133   Q   :   -0.058122071    0.165893442    0.204444560
 134   Q   :   -0.035211835   -0.176040153   -0.182946389
 135   Q   :    0.047392503   -0.038650712    0.238083353
 136   Q   :   -0.021814566    0.222616941   -0.057648207
 137   Q   :   -0.108858523   -0.276016471    0.006346272
 138   Q   :   -0.108308395    0.197393566    0.185867533
 139   Q   :    0.223866524    0.081634355   -0.193464027
 140   Q   :   -0.101424316   -0.009485923   -0.228422167
 141   Q   :    0.048078551    0.214219274    0.196497320
 142   Q   :    0.045502838   -0.199090214    0.034583043
 143   Q   :    0.138779827   -0.122112160    0.197922961
 144   Q   :   -0.231755913    0.118124069    0.004367209
 145   Q   :    0.094625502    0.005978590   -0.195281355
 146   Q   :    0.152384639   -0.263692387   -0.056928220
 147   Q   :    0.028402346    0.240631140   -0.209353663
 148   Q   :   -0.177618542    0.015529274    0.261581755
 149   Q   :    0.045357704   -0.087913761   -0.288304587
 150   Q   :   -0.264247405   -0.094089105    0.146676602
 151   Q   :    0.214302218    0.169175420    0.130683475
 152   Q   :   -0.180780291    0.196255136    0.054178187
 153   Q   :    0.024873768   -0.170675495   -0.211899485
 154   Q   :    0.158276050   -0.024419095    0.156772130
 155   Q   :    0.084211607   -0.064390918   -0.254871179
 156   Q   :    0.121762212   -0.072632637    0.249577827
 157   Q   :   -0.209830145    0.139677694   -0.001671397
 158   Q   :    0.128037619   -0.278753939   -0.011458587
 159   Q   :    0.113662621    0.232421200    0.024882692
 160   Q   :   -0.248679509    0.041914889   -0.015101352
 161   Q   :    0.011053958   -0.285508746    0.025748334
 162   Q   :    0.090861710    0.193634985    0.209185177
 163   Q   :   -0.108495945    0.094885888   -0.233629539
 164   Q   :   -0.170936947   -0.217496584   -0.140316259
 165   Q   :   -0.136513022    0.181202154    0.197334823
 166   Q   :    0.309476361    0.029815262   -0.060922491
 167   Q   :   -0.112977946    0.215988749    0.012792669
 168   Q   :   -0.017852666   -0.202634725   -0.230914166
 169   Q   :    0.134244700   -0.013215460    0.223016707
 170   Q   :    0.280981818    0.079792827   -0.112267431
 171   Q   :   -0.185624297    0.214789715    0.039539345
 172   Q   :   -0.090420326   -0.298592338    0.068124261
 173   Q   :    0.147717590   -0.180268844    0.146278878
 174   Q   :    0.020685745    0.299193020   -0.026048033
 175   Q   :   -0.177297453   -0.127764323   -0.118954195
 176   Q   :   -0.155164973   -0.081173876    0.209075727
 177   Q   :    0.156232971    0.273652065   -0.012733218
 178   Q   :   -0.006969981   -0.186159424   -0.202618785
 179   Q   :    0.171505576    0.184389023    0.133926403
 180   Q   :   -0.265040811   -0.056319607    0.048453208
 181   Q   :    0.106719996   -0.127696991   -0.186763215
 182   Q   :   -0.200600709    0.126667112    0.109482215
 183   Q   :    0.122155323   -0.233246440    0.070931713
 184   Q   :    0.079366136    0.108396800   -0.182610054
 185   Q   :    0.001012980    0.077913733   -0.228635961
 186   Q   :    0.204111155   -0.027324828    0.183481814
 187   Q   :   -0.202370656   -0.054389370    0.039203454
 188   Q   :    0.234258171   -0.041972544   -0.176458405
 189   Q   :   -0.211991014    0.206953389   -0.041853983
 190   Q   :   -0.023654751   -0.159674356    0.218446611
 191   Q   :   -0.170257085    0.150300362    0.157537175
 192   Q   :   -0.035936365   -0.272308573   -0.084030227
 193   Q   :    0.199127086    0.120948487   -0.072337513
 194   Q   :   -0.136372254    0.205167241    0.129576690
 195   Q   :   -0.075341618   -0.147183574   -0.231203187
 196   Q   :    0.207532605   -0.059228353    0.097990220
 197   Q   :    0.277070068   -0.045355338    0.107490200
 198   Q   :   -0.143134888    0.259085760    0.045685077
 199   Q   :   -0.129791712   -0.213264456   -0.149714925
 200   Q   :    0.150197222    0.234153214   -0.031529843
 201   Q   :    0.055296066   -0.263723357   -0.090074071
 202   Q   :   -0.196217396    0.026692638    0.128654208
 203   Q   :   -0.088960671   -0.081240277   -0.245157987
 204   Q   :    0.041299477   -0.178732057    0.201403060
 205   Q   :    0.057153076    0.254716879    0.041796639
 206   Q   :    0.063201255    0.209058349   -0.147035580
 207   Q   :    0.039500983   -0.278752134   -0.086129764
 208   Q   :   -0.098165971    0.052520739    0.244839168
 209   Q   :   -0.049132151   -0.220920077    0.210402142
 210   Q   :    0.289608303    0.072816395   -0.065837726
 211   Q   :   -0.248567884    0.148866358   -0.146882200
 212   Q   :   -0.247698326   -0.114526178    0.006471000
 213   Q   :    0.124926015    0.107778352    0.237745469
 214   Q   :    0.117627808    0.003400559   -0.238697314
 215   Q   :   -0.266744424   -0.020295205    0.181925327
 216   Q   :    0.245304722    0.022017577    0.122819044
 217   Q   :    0.015763817    0.008377280   -0.315733297
 218   Q   :   -0.206709578    0.209894543    0.103439406
 219   Q   :    0.130754877   -0.180554664    0.236355405
 220   Q   :    0.070543649   -0.024047808   -0.333814834
 221   Q   :    0.077189351    0.130133870    0.254909024
 222   Q   :    0.103657477   -0.234846391   -0.101959981
 223   Q   :   -0.172515156    0.100296785   -0.147347173
 224   Q   :   -0.254625547   -0.092773237   -0.049975360
 225   Q   :    0.222387005   -0.142281969    0.016611544
 226   Q   :    0.042464414    0.235795952    0.043682801
 227   Q   :   -0.273026681   -0.009027614    0.077099818
 228   Q   :    0.185139288    0.196952662    0.028617801
 229   Q   :    0.086666494   -0.183257685   -0.104820393
 230   Q   :    0.111062613    0.270864981   -0.141045261
 231   Q   :    0.237515620   -0.140728837    0.260011907
 232   Q   :   -0.358550421   -0.123397948   -0.117837522
 233   Q   :    0.192394646   -0.227445576    0.026154731
 234   Q   :   -0.226350315    0.005234584   -0.081773474
 235   Q   :    0.035789333    0.223430941    0.076125781
 236   Q   :   -0.237313445   -0.019852963   -0.119073668
 237   Q   :    0.053281640   -0.064976041    0.269602484
 238   Q   :    0.189888329    0.089883623   -0.142967372
 239   Q   :    0.201897804    0.002642982    0.158742089
 240   Q   :   -0.271096738    0.016368735    0.055515027
 241   Q   :    0.070086099   -0.019539025   -0.211153242
 242   Q   :    0.131181241   -0.206876182   -0.116520636
 243   Q   :    0.024368000    0.268319736   -0.040535973
 244   Q   :   -0.158627234   -0.061452494    0.158027442
 245   Q   :   -0.047217534    0.266226924    0.052942202
 246   Q   :   -0.172395482   -0.209125569    0.049110790
 247   Q   :    0.212709632   -0.060935523   -0.102533648
 248   Q   :   -0.163481958    0.179599708   -0.118529379
 249   Q   :   -0.103645668   -0.224457736    0.173504735
 250   Q   :    0.269776857    0.038729978   -0.061005678
 251   Q   :    0.270749946    0.008824427   -0.103711005
 252   Q   :   -0.215370897    0.128109050   -0.136300716
 253   Q   :   -0.056310707   -0.155356157    0.244428313
 254   Q   :    0.266953181   -0.059893188    0.093038822
 255   Q   :   -0.157831885    0.183443783    0.119942798
 256   Q   :   -0.115615818   -0.133649111   -0.207217930
 257   Q   :   -0.053526046   -0.248113664    0.022761889
 258   Q   :   -0.065062015    0.148830905   -0.171867739
 259   Q   :    0.121283961    0.096457216    0.154681390
 260   Q   :   -0.201906475    0.121572514   -0.149517028
 261   Q   :    0.090593125    0.067042509    0.263496267
 262   Q   :    0.111160347   -0.192749563   -0.111165629
 263   Q   :   -0.246297532    0.012374468    0.161854680
 264   Q   :    0.039816379   -0.186124558   -0.206285899
 265   Q   :    0.195515879    0.175416488    0.041356256
 266   Q   :    0.191525053   -0.136739496   -0.079264841
 267   Q   :   -0.090134527    0.030952392    0.213837125
 268   Q   :   -0.098815319    0.118015697   -0.143582454
 269   Q   :    0.143858837    0.092101407    0.264210702
 270   Q   :   -0.226767395    0.158582962   -0.099139214
 271   Q   :    0.090116082   -0.246442445   -0.160243892
 272   Q   :   -0.086164654    0.260808614    0.067133321
 273   Q   :    0.277803006   -0.073130725    0.002934013
 274   Q   :   -0.189648550   -0.188264071   -0.069172963
 275   Q   :   -0.234390614   -0.123017463   -0.041351049
 276   Q   :    0.120036729    0.039330512    0.239776484
 277   Q   :    0.116020732    0.077280861   -0.208684156
 278   Q   :   -0.119556705   -0.054392391    0.237498751
 279   Q   :    0.057953068    0.239999105   -0.108247047
 280   Q   :    0.047785960   -0.185328915   -0.130257533
 281   Q   :    0.071696617    0.102035983   -0.236886291
 282   Q   :   -0.197382456   -0.184067104    0.046831644
 283   Q   :    0.120459521    0.091576875    0.184577150
 284   Q   :    0.103734806    0.062470922    0.270235688
 285   Q   :   -0.286008842   -0.032203552   -0.012306134
 286   Q   :    0.173696026   -0.035645125   -0.251797623
 287   Q   :   -0.138860324   -0.003625438    0.233888010
 288   Q   :   -0.054519253    0.096476409   -0.228338021
 289   Q   :    0.194712549   -0.094008761   -0.003559527
 290   Q   :   -0.036235208   -0.292641210    0.107272609
 291   Q   :    0.282364716    0.091214578   -0.074710373
 292   Q   :   -0.241582378    0.198325053   -0.027133816
 293   Q   :    0.215516046    0.177438804    0.083144642
 294   Q   :   -0.035264055   -0.082514157   -0.255431699
 295   Q   :   -0.186683873   -0.098012455    0.165837353
 296   Q   :    0.120038196    0.227963599   -0.171579170
 297   Q   :    0.162611968   -0.219153275    0.012590426
 298   Q   :   -0.287516658   -0.006422511    0.154337327
 299   Q   :    0.258052355   -0.066742047   -0.060309101
 300   Q   :   -0.120318884    0.051676595    0.239787069
 301   Q   :   -0.145534511    0.034232215   -0.193145737
 302   Q   :    0.001406716   -0.305112190   -0.034957511
 303   Q   :    0.220027239    0.160464166   -0.019234169
 304   Q   :   -0.221941936    0.139250168    0.062623028
 305   Q   :   -0.151966252    0.238944787    0.032498797
 306   Q   :   -0.116009136   -0.208582078   -0.037763700
 307   Q   :    0.265439415   -0.018770108    0.008750051
 308   Q   :    0.194407550    0.102472178    0.069149433
 309   Q   :   -0.174354477    0.037179098   -0.199400527
 310   Q   :   -0.034207591   -0.129682658    0.128346232
 311   Q   :    0.079807267    0.194327382   -0.150594702
 312   Q   :   -0.224764276   -0.070094527    0.070408819
 313   Q   :    0.142504842   -0.127514953    0.076171281
 314   Q   :   -0.096792063    0.243798802    0.097426654
 315   Q   :    0.003758484   -0.234037771    0.182214382
 316   Q   :    0.105617843   -0.011204615   -0.279149101
 317   Q   :   -0.200394681   -0.185923048    0.131385710
 318   Q   :    0.092416463    0.214866848    0.146566859
 319   Q   :    0.109738606   -0.031138805   -0.283634588
 320   Q   :   -0.159301936   -0.250093546    0.033031444
 321   Q   :   -0.054241510    0.250217929    0.149560000
 322   Q   :    0.196890697    0.000546291   -0.181809315
 323   Q   :    0.193927353    0.175334115    0.069513293
 324   Q   :   -0.166543354   -0.010036997   -0.274059060
 325   Q   :   -0.022139854   -0.176670138    0.193191744
 326   Q   :   -0.128532061   -0.040260592    0.240856393
 327   Q   :    0.025691155   -0.159664242   -0.192536583
 328   Q   :    0.094442543    0.195986187   -0.048553880
 329   Q   :    0.180646907    0.164067548    0.182843823
 330   Q   :    0.114141006   -0.025148752   -0.296530321
 331   Q   :   -0.290474249   -0.131027842    0.111183273
 332   Q   :   -0.141750382   -0.163284473    0.131895788
 333   Q   :    0.028343611   -0.006822129   -0.298498311
 334   Q   :    0.120668390    0.173854820    0.162908614
 335   Q   :    0.108331261   -0.270849232   -0.097983214
 336   Q   :    0.079994251    0.220159879   -0.095875073
 337   Q   :   -0.183964639    0.043483043    0.208801378
 338   Q   :   -0.205819745    0.037320509    0.214211206
 339   Q   :    0.177971188    0.191404784   -0.089738154
 340   Q   :    0.022278925   -0.242978104   -0.120389086
 341   Q   :   -0.001146928    0.193130842    0.135744262
 342   Q   :    0.168203053   -0.199615652   -0.004040701
 343   Q   :   -0.160155878    0.005398131   -0.122643650
 344   Q   :    0.266535013    0.052517572    0.085883892
 345   Q   :   -0.172085317   -0.194004885    0.189476300
 346   Q   :   -0.107536363    0.144750338   -0.273888711
 347   Q   :    0.213137256    0.066632238   -0.175830945
 348   Q   :   -0.292168838    0.034182831   -0.064028799
 349   Q   :    0.086423930   -0.097606290    0.239696018
 350   Q   :    0.079158909   -0.178474241   -0.171077312
 351   Q   :   -0.065668944   -0.030902813    0.254163990
 352   Q   :   -0.017075729    0.210573814   -0.081204778
 353   Q   :   -0.010095500   -0.024870693   -0.255875752
 354   Q   :    0.156257953   -0.072348939    0.173485884
 355   Q   :   -0.148728296    0.093143015    0.081550440
 356   Q   :   -0.020853224   -0.277947895   -0.014222268
 357   Q   :   -0.191614778    0.200495951    0.128035506
 358   Q   :    0.213317265    0.079442912   -0.104734486
 359   Q   :   -0.046978689   -0.191983775    0.136982665
 360   Q   :    0.149919584    0.242657318    0.033409848
 361   Q   :   -0.102880624   -0.042274934   -0.172490555
 362   Q   :    0.254003865   -0.071944008    0.038884368
 363   Q   :   -0.213705943   -0.033225823    0.175978699
 364   Q   :   -0.041032075    0.101309246   -0.213778729
 365   Q   :    0.088899748   -0.072675968    0.218426891
 366   Q   :   -0.142045449    0.235217995   -0.057175558
 367   Q   :    0.060350916   -0.159414631   -0.166226237
 368   Q   :   -0.208955710   -0.097336332    0.199707947
 369   Q   :    0.242638594    0.093101941    0.056528273
 370   Q   :   -0.042646738    0.008519449   -0.256488316
 371   Q   :    0.268228823    0.066977949    0.120512112
 372   Q   :   -0.180795326    0.213781731   -0.132629481
 373   Q   :   -0.079888988   -0.281545340    0.010678679
 374   Q   :    0.163715716    0.003811159   -0.226222304
 375   Q   :   -0.292606880   -0.037282460   -0.007662334
 376   Q   :    0.112605364    0.032537670    0.242872181
 377   Q   :    0.116706194   -0.198742647    0.132717208
 378   Q   :   -0.248774498    0.003675134   -0.152610379
 379   Q   :    0.137110608    0.190599041    0.012223840
 380   Q   :   -0.052462223   -0.187561437    0.142663381
 381   Q   :    0.212316001    0.036846571   -0.183304885
 382   Q   :   -0.147205236    0.147181479    0.040181116
 383   Q   :   -0.176191678    0.114020554    0.164021972
 384   Q   :    0.136972451    0.186429058   -0.203311999
 385   Q   :    0.043592276   -0.303270645    0.028075333
 386   Q   :   -0.072055579    0.145165264    0.199647152
 387   Q   :   -0.011317413    0.072514215   -0.261675111
 388   Q   :    0.082291666   -0.222600872    0.069351198
 389   Q   :    0.092198343   -0.146402434    0.251674811
 390   Q   :   -0.215202190    0.214160936    0.004589437
 391   Q   :    0.119317316   -0.070854003   -0.267542300
 392   Q   :    0.003586407   -0.239204374    0.202937052
 393   Q   :    0.124539419   -0.047355459   -0.255065147
 394   Q   :   -0.132033215    0.291999430    0.047068321
 395   Q   :   -0.246286393    0.087331924   -0.071115718
 396   Q   :    0.119267951    0.027321911    0.243484864
 397   Q   :    0.127537577   -0.127354534   -0.168700750
 398   Q   :   -0.155876330   -0.183223255    0.041228099
 399   Q   :   -0.047224464    0.308503586    0.049008390
 400   Q   :    0.218162634   -0.117421431   -0.080776443
 401   Q   :   -0.025115340    0.206516437   -0.155073417
 402   Q   :   -0.107987373   -0.040719649    0.249610591
 403   Q   :    0.123361465   -0.158745523   -0.104404191
 404   Q   :   -0.040037624    0.133168124    0.221250334
 405   Q   :   -0.105877312    0.054166586   -0.234118463
 406   Q   :    0.146980657   -0.190061863    0.002927156
 407   Q   :    0.027701775   -0.108869896    0.233103878
 408   Q   :    0.195600175    0.028525727   -0.191261107
 409   Q   :   -0.218688502    0.075830387   -0.052276807
 410   Q   :    0.043772232    0.208572780   -0.200690741
 411   Q   :   -0.159327122   -0.243139927   -0.036327743
 412   Q   :    0.112916620    0.035929411    0.224457223
 413   Q   :   -0.120542391   -0.214855307   -0.051335985
 414   Q   :    0.214903593    0.117909467   -0.101246952
 415   Q   :   -0.107239341    0.099964202    0.146739077
 416   Q   :    0.002293390   -0.057495419    0.271796216
 417   Q   :    0.068046645   -0.174519982   -0.208025776
 418   Q   :   -0.072135234    0.228621743   -0.064093739
 419   Q   :   -0.157800631    0.105148403    0.231681987
 420   Q   :    0.095659439    0.129904356   -0.224049087
 421   Q   :    0.056834067   -0.236730274   -0.006633404
 422   Q   :   -0.166367339   -0.025699363   -0.198648345
 423   Q   :    0.134951979    0.217363642    0.073980587
 424   Q   :    0.030267848   -0.179997140    0.124818592
 425   Q   :    0.160159069   -0.222803510    0.013659295
 426   Q   :   -0.197900215    0.092504735    0.176204743
 427   Q   :    0.022368455    0.124804115   -0.180607613
 428   Q   :   -0.040868153   -0.184825745   -0.189042995
 429   Q   :   -0.194463094    0.120933640    0.133146262
 430   Q   :    0.228948938    0.063702222    0.063377211
 431   Q   :    0.060989827    0.210806188    0.161658359
 432   Q   :   -0.199843512   -0.194554300    0.040694608
 433   Q   :    0.147682318   -0.026094604   -0.201207570
 434   Q   :    0.301138848   -0.096243955   -0.063394962
 435   Q   :   -0.099447224    0.257058518   -0.090077749
 436   Q   :   -0.196486184   -0.163018407    0.152153189
 437   Q   :    0.254533422    0.066615340   -0.189928055
 438   Q   :   -0.255859553   -0.041168288   -0.093697165
 439   Q   :    0.015113770   -0.022525956    0.282680763
 440   Q   :    0.049898902    0.268276799   -0.029477671
 441   Q   :    0.032784566   -0.170887195    0.224238055
 442   Q   :   -0.090038502   -0.090831132   -0.203935621
 443   Q   :   -0.264489431    0.084458665   -0.077771537
 444   Q   :    0.174903522    0.071318812    0.180381271
 445   Q   :    0.092984558   -0.158663324   -0.106628797
 446   Q   :    0.134238831    0.208953126   -0.079433622
 447   Q   :   -0.173342130   -0.148875226   -0.140188595
 448   Q   :    0.040662889   -0.064584478    0.219929696
 449   Q   :   -0.029444074   -0.280492601   -0.029059103
 450   Q   :    0.238946741    0.139188803   -0.088108276
 451   Q   :   -0.209431501    0.150867737    0.116194993
 452   Q   :    0.212853063    0.104430897    0.159345079
 453   Q   :   -0.198165426    0.115654141   -0.087287324
 454   Q   :   -0.013643750   -0.216397517   -0.068962994
 455   Q   :    0.244641524   -0.043833022   -0.170618215
 456   Q   :   -0.193084996   -0.209340884   -0.026966057
 457   Q   :   -0.050378611    0.238505318    0.201002976
 458   Q   :    0.105565104   -0.269876117    0.065204983
 459   Q   :   -0.162774355    0.059016266   -0.243490609
 460   Q   :    0.049655129    0.202694483    0.176725041
 461   Q   :   -0.103828965   -0.033877348    0.283324807
 462   Q   :    0.050745867   -0.222911147   -0.155142890
 463   Q   :    0.068517426    0.251000664   -0.120640601
 464   Q   :   -0.221727873   -0.171756334    0.043199979
 465   Q   :    0.048675488    0.137651890   -0.219283493
 466   Q   :    0.164979073    0.026999943    0.169073397
 467   Q   :    0.219687292   -0.188112061    0.034366336
 468   Q   :    0.010437893    0.241831886   -0.117653052
 469   Q   :   -0.226998594   -0.048470903    0.084737957
 470   Q   :   -0.032124100    0.230344942    0.152432886
 471   Q   :   -0.196039888   -0.090748473   -0.204905092
 472   Q   :    0.233378627   -0.134193276    0.050142626
 473   Q   :   -0.023032069    0.046613903    0.289433501
 474   Q   :    0.128219121   -0.205344840   -0.119538605
 475   Q   :   -0.109120653    0.158265822   -0.168536904
 476   Q   :    0.229479548   -0.130225700    0.132979608
 477   Q   :   -0.172366375    0.195274249    0.170455301
 478   Q   :   -0.061810352   -0.067017176   -0.306028697
 479   Q   :    0.038397553   -0.199771230   -0.192600859
 480   Q   :    0.162318087    0.238380072    0.025926237
 481   Q   :   -0.186265227   -0.043503059    0.162371170
 482   Q   :    0.136974199   -0.099008619    0.201236327
 483   Q   :   -0.267717776   -0.044646296   -0.038555330
 484   Q   :    0.144430900    0.135980185   -0.165673969
 485   Q   :   -0.126223004   -0.227797136    0.088204973
 486   Q   :    0.230086926    0.084197227    0.109275077
 487   Q   :   -0.113584965    0.139761801   -0.187933370
 488   Q   :   -0.018154327   -0.229588010   -0.200990556
 489   Q   :   -0.053184380   -0.027875503    0.300965375
 490   Q   :    0.059598459    0.260511653   -0.094869196
 491   Q   :   -0.130471299    0.113407141    0.133377724
 492   Q   :    0.303787714   -0.031698285    0.016265194
 493   Q   :   -0.164658809   -0.086787246   -0.139140904
 494   Q   :    0.298891508   -0.021994723    0.037748877
 495   Q   :   -0.077748433    0.341622148    0.015063992
 496   Q   :   -0.226618556   -0.312219438   -0.050985541
 497   Q   :   -0.244113840   -0.146600598    0.021544172
 498   Q   :    0.178027249   -0.010952808   -0.230288681
 499   Q   :    0.066749539    0.164540343    0.211142463
 500   Q   :   -0.055598775    0.290363278    0.096865164
 501   Q   :   -0.057761897   -0.225232075    0.181814853
 502   Q   :    0.106869416   -0.059008329   -0.277016847
 503   Q   :   -0.062515163   -0.266605582    0.101279837
 504   Q   :    0.195924979    0.063581382   -0.180093045
 505   Q   :   -0.132898471    0.210392741    0.075408568
 506   Q   :    0.108191697   -0.066887134    0.209488867
 507   Q   :    0.137104129    0.080456392   -0.260325821
 508   Q   :   -0.247602473   -0.001190969    0.041424292
 509   Q   :   -0.248269651    0.014605571   -0.099443626
 510   Q   :    0.231965611   -0.106588263   -0.144602726
 511   Q   :    0.030476788    0.094943113    0.247635139
 512   Q   :    0.033296990   -0.217855286    0.192729694
 513   Q   :   -0.154989699    0.007703808   -0.214345739
 514   Q   :    0.128135382    0.206771416    0.016261296
 515   Q   :   -0.057609529   -0.160847986    0.200354258
 516   Q   :   -0.118385834    0.264797774   -0.059878931
 517   Q   :    0.184239690   -0.101376579   -0.138181412
 518   Q   :   -0.130770232   -0.100123002   -0.202723397
 519   Q   :   -0.033460476    0.212010365    0.139616309
 520   Q   :    0.160785403   -0.096373274    0.060073349
 521   Q   :   -0.130138450    0.113595008    0.189149024
 522   Q   :    0.089588018    0.094863498   -0.231538818
 523   Q   :    0.044237737   -0.207997762    0.036637312
 524   Q   :    0.238254102   -0.090274558    0.119873237
 525   Q   :   -0.158155311    0.236259285    0.063722749
 526   Q   :   -0.084703791   -0.142180325   -0.174462342
 527   Q   :   -0.022799761   -0.168748342    0.233845384
 528   Q   :    0.039109411    0.276531331   -0.002566014
 529   Q   :   -0.015052653   -0.100564292   -0.222311806
 530   Q   :    0.010762641   -0.121097227    0.244765526
 531   Q   :   -0.206218625   -0.036283023   -0.206523743
 532   Q   :    0.200960099    0.149735086   -0.036078329
 533   Q   :    0.085232265   -0.247726237   -0.119122901
 534   Q   :   -0.074713017    0.024013738    0.273091103
 535   Q   :   -0.007310459    0.212245966   -0.162394706
 536   Q   :    0.167863066    0.071286981   -0.220730638
 537   Q   :   -0.183795749   -0.191894436    0.024944606
 538   Q   :    0.017944360    0.117704763    0.189251936
 539   Q   :   -0.052778837    0.190837564   -0.209068813
 540   Q   :    0.085257944   -0.230270562   -0.007293933
 541   Q   :   -0.038432961    0.048961169    0.205454689
 542   Q   :    0.059151818    0.267196867   -0.161226756
 543   Q   :   -0.161789794    0.011711790    0.254237392
 544   Q   :    0.092040520   -0.280728992   -0.110323440
 545   Q   :   -0.100648209   -0.233650877   -0.022072065
 546   Q   :   -0.089218932    0.204361516   -0.089400323
 547   Q   :    0.192132701    0.019057412    0.108830460
 548   Q   :    0.166769879    0.187975067    0.198079123
 549   Q   :   -0.283254526    0.159233886   -0.103388029
 550   Q   :    0.108662819   -0.338942355   -0.092742516
 551   Q   :   -0.010776308   -0.218046395    0.118939819
 552   Q   :    0.184622110    0.051128116   -0.205354285
 553   Q   :   -0.167104643    0.175854178    0.081161912
 554   Q   :    0.108959592   -0.229020164    0.131064883
 555   Q   :    0.153457745    0.238815737   -0.013050429
 556   Q   :   -0.256392946   -0.010521960   -0.104151468
 557   Q   :    0.274490606    0.095750541   -0.055504725
 558   Q   :   -0.137998563    0.103889716    0.276758471
 559   Q   :   -0.136175853   -0.202856465   -0.215913845
 560   Q   :   -0.233666995    0.137463044    0.064397123
 561   Q   :    0.176190491   -0.070921264    0.189747362
 562   Q   :    0.053306744   -0.055579342   -0.253961003
 563   Q   :    0.192830602   -0.210551176   -0.036298823
 564   Q   :   -0.120738601    0.176634433   -0.192285241
 565   Q   :   -0.069493916    0.045614948    0.220802174
 566   Q   :   -0.138189217   -0.165089595   -0.112956019
 567   Q   :    0.309564630   -0.001182865    0.007862755
 568   Q   :   -0.166745366    0.160491090    0.123384128
 569   Q   :    0.079267192   -0.214940434    0.155792002
 570   Q   :   -0.244065648    0.107780344   -0.009266120
 571   Q   :    0.172594373    0.098860122   -0.151971904
 572   Q   :    0.053934777   -0.245640066    0.096410310
 573   Q   :    0.182066839    0.215186366   -0.029173742
 574   Q   :   -0.226140212    0.033700645   -0.069675811
 575   Q   :   -0.111578809    0.127377650   -0.166122126
 576   Q   :    0.209617313   -0.207918635   -0.057173117
 577   Q   :   -0.082525551    0.071183135    0.224682008
 578   Q   :    0.245518646   -0.066557571    0.057190817
 579   Q   :   -0.221000678   -0.000704671    0.173479428
 580   Q   :   -0.010150287    0.068427114   -0.227578220
 581   Q   :   -0.014392810   -0.284082624    0.024571963
 582   Q   :   -0.230660841    0.144326855   -0.139721434
 583   Q   :    0.247196785    0.153134955    0.105630325
 584   Q   :   -0.266547793    0.153270873   -0.127777451
 585   Q   :    0.263594033    0.024201502   -0.123716014
 586   Q   :    0.004519649   -0.175301916    0.256430424
 587   Q   :    0.059869649    0.004660766   -0.300410126
 588   Q   :   -0.098493583    0.215243717    0.144094617
 589   Q   :    0.038072694   -0.228058653    0.146803725
 590   Q   :    0.082907772    0.139577016   -0.214440789
 591   Q   :    0.117172066   -0.272956703    0.087501946
 592   Q   :   -0.196395294    0.135410123    0.137346006
 593   Q   :   -0.101589540    0.228776880   -0.152107554
 594   Q   :   -0.205165515   -0.196934760    0.102593081
 595   Q   :    0.295967199   -0.036303822    0.043804397
 596   Q   :   -0.081599865    0.070645112    0.246125221
 597   Q   :   -0.018017472    0.127303391   -0.259267268
 598   Q   :    0.091561271   -0.199378919    0.000982625
 599   Q   :   -0.123261037    0.269369386   -0.040955377
 600   Q   :    0.275116780   -0.053899448   -0.024232300
 601   Q   :   -0.153724401   -0.208132643    0.068396509
 602   Q   :    0.228666071    0.038228571    0.205924742
 603   Q   :   -0.229039894   -0.156517792    0.039432717
 604   Q   :   -0.005314559    0.125428864   -0.241397895
 605   Q   :   -0.255359040    0.064955733    0.095735006
 606   Q   :    0.202257702    0.244195351   -0.053096485
 607   Q   :    0.055835268   -0.304689226   -0.049533546
 608   Q   :    0.178877915    0.200836334   -0.066597112
 609   Q   :   -0.128353791   -0.046430834    0.200816042
 610   Q   :   -0.047911445   -0.155295024   -0.130059203
 611   Q   :   -0.212648336    0.064808986   -0.126510650
 612   Q   :    0.239539354   -0.070599519   -0.087712178
 613   Q   :   -0.037279771    0.011316331    0.215255542

Difference to translation invariance:
           :    0.0005104288   -0.0008001400    0.0001355037

Difference to rotation invariance:
           :    0.0226029225    0.0059028860   -0.0340671463

Norm of the cartesian gradient     ...    6.2908551105
RMS gradient                       ...    0.1466961845
MAX gradient                       ...    0.3585504209

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

Total SCF gradient time            ...      165.599 sec

One electron gradient       ....      23.022 sec  ( 13.9%)
RI-J Coulomb gradient       ....       8.982 sec  (  5.4%)
COSX gradient               ....     100.702 sec  ( 60.8%)
XC gradient                 ....      13.885 sec  (  8.4%)

Maximum memory used throughout the entire SCFGRAD-calculation: 682.4 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                                         ... final056.orca.gbw
Electron density                                ... final056.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.832822, 20.973537 19.489664)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.58509      -0.19141      -1.47414
Nuclear contribution   :     -0.68572       6.35765       5.68593
                        -----------------------------------------
Total Dipole Moment    :     -0.10063       6.16625       4.21180
                        -----------------------------------------
Magnitude (a.u.)       :      7.46806
Magnitude (Debye)      :     18.98230



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002463     0.001492     0.001361 
Rotational constants in MHz :    73.852398    44.736923    40.787204 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -2.067896    -4.014151    -5.948306 
x,y,z [Debye]:    -5.256173   -10.203161   -15.119392 

 

Timings for individual modules:

Sum of individual times         ...      721.247 sec (=  12.021 min)
GTO integral calculation        ...       12.053 sec (=   0.201 min)   1.7 %
SCF iterations                  ...      539.178 sec (=   8.986 min)  74.8 %
SCF Gradient evaluation         ...      170.016 sec (=   2.834 min)  23.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 8 seconds 670 msec
