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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final088.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.37  11.16  11.84  #1
| 28>   H  12.75  12.16  11.49  #2
| 29>   H  13.23  10.65  12.25  #3
| 30>   C  11.59  10.41  10.77  #4
| 31>   H  12.23  10.09  10.02  #5
| 32>   H  11.29  9.43  11.1  #6
| 33>   C  10.38  11.3  10.25  #7
| 34>   H  10.82  12.29  10.12  #8
| 35>   H  9.54  11.51  10.95  #9
| 36>   C  9.9  10.98  8.87  #10
| 37>   H  10.7  10.55  8.27  #11
| 38>   H  9.59  11.91  8.41  #12
| 39>   O  8.75  10.07  8.94  #13
| 40>   H  8.48  9.93  8.01  #14
| 41>   O  11.56  11.43  13.03  #15
| 42>   H  12.16  11.79  13.71  #16
| 43>   O  12.92  7.55  10.21  #17
| 44>   H  12.62  6.65  9.89  #18
| 45>   H  13.26  8.07  9.43  #19
| 46>   O  6.79  11.86  9.16  #20
| 47>   H  5.91  12.19  9.27  #21
| 48>   H  6.93  10.94  9.47  #22
| 49>   O  14.88  9.81  13.79  #23
| 50>   H  15.09  9.1  14.43  #24
| 51>   H  15.27  9.53  12.92  #25
| 52>   O  13.04  13.53  15.49  #26
| 53>   H  12.09  13.78  15.42  #27
| 54>   H  13.54  14.33  15.65  #28
| 55>   O  14.44  11.36  9.37  #29
| 56>   H  15.12  11.78  8.86  #30
| 57>   H  13.93  10.84  8.76  #31
| 58>   O  7.27  13.29  6.62  #32
| 59>   H  7.49  13.03  7.53  #33
| 60>   H  6.95  14.2  6.57  #34
| 61>   O  14.84  15.58  15.48  #35
| 62>   H  14.84  16.52  15.27  #36
| 63>   H  15.76  15.41  15.55  #37
| 64>   O  10.37  13.35  17.37  #38
| 65>   H  9.82  12.52  17.35  #39
| 66>   H  9.97  13.9  16.67  #40
| 67>   O  10.46  14.9  15.16  #41
| 68>   H  10.13  15.82  15.22  #42
| 69>   H  10.11  14.49  14.37  #43
| 70>   O  11.19  9.09  14.83  #44
| 71>   H  11.3  9.75  14.1  #45
| 72>   H  10.29  9.07  15.05  #46
| 73>   O  4.89  13.81  8.68  #47
| 74>   H  4.01  13.93  9.11  #48
| 75>   H  5.23  14.71  8.7  #49
| 76>   O  15.41  12.47  13.96  #50
| 77>   H  14.83  13.16  14.23  #51
| 78>   H  14.99  11.61  13.86  #52
| 79>   O  6.14  15.6  5.31  #53
| 80>   H  7.08  15.51  5.04  #54
| 81>   H  5.53  15.02  4.8  #55
| 82>   O  8.74  8.52  11.37  #56
| 83>   H  8.7  7.59  11.14  #57
| 84>   H  8.77  9.04  10.54  #58
| 85>   O  8.18  8.12  6.81  #59
| 86>   H  8.51  7.34  7.22  #60
| 87>   H  7.25  8.21  7.1  #61
| 88>   O  15.5  8.11  15.96  #62
| 89>   H  16.24  8.13  16.58  #63
| 90>   H  14.74  7.69  16.36  #64
| 91>   O  14.24  5.53  11.89  #65
| 92>   H  13.66  6.27  11.59  #66
| 93>   H  13.87  4.69  11.65  #67
| 94>   O  9.65  13.47  12.97  #68
| 95>   H  9.27  13.49  12.11  #69
| 96>   H  10.3  12.77  12.91  #70
| 97>   O  17.21  12.07  11.8  #71
| 98>   H  16.47  12.48  12.27  #72
| 99>   H  16.85  11.18  11.84  #73
|100>   O  15.86  9.84  11.29  #74
|101>   H  16.3  9.01  11.01  #75
|102>   H  15.43  10.09  10.53  #76
|103>   O  12.09  12.61  6.22  #77
|104>   H  12.95  12.19  6.01  #78
|105>   H  11.44  11.88  6.24  #79
|106>   O  14.11  11.15  16.64  #80
|107>   H  13.82  12.02  16.34  #81
|108>   H  14.36  10.72  15.81  #82
|109>   O  9.01  14.81  4.75  #83
|110>   H  9.8  14.57  4.27  #84
|111>   H  8.83  14.12  5.36  #85
|112>   O  12.78  15.05  12.6  #86
|113>   H  12.27  15.84  12.37  #87
|114>   H  12.49  14.83  13.54  #88
|115>   O  7.23  11.7  4.34  #89
|116>   H  7.21  12.19  5.19  #90
|117>   H  6.41  11.23  4.34  #91
|118>   O  3.54  12.25  6.82  #92
|119>   H  3.54  13.19  6.47  #93
|120>   H  4.26  12.4  7.44  #94
|121>   O  13.08  9.17  7.88  #95
|122>   H  12.28  9.01  7.41  #96
|123>   H  13.67  8.69  7.22  #97
|124>   O  8.04  13.86  10.81  #98
|125>   H  7.32  14.47  10.88  #99
|126>   H  7.7  13.22  10.15  #100
|127>   Q  0.6645  18.35$  13.45$  10.99$
|128>   Q  0.6645  19.3$  14.47$  11.56$
|129>   Q  -1.3290  18.89$  14.07$  10.93$
|130>   Q  0.6645  1.35$  10.18$  2.66$
|131>   Q  0.6645  1.45$  9.87$  4.12$
|132>   Q  -1.3290  1.05$  9.95$  3.4$
|133>   Q  0.6645  10.9$  0.21$  12.11$
|134>   Q  0.6645  9.69$  0.98$  11.76$
|135>   Q  -1.3290  10.21$  0.34$  11.67$
|136>   Q  0.6645  12.84$  6.9$  3.59$
|137>   Q  0.6645  12.62$  6.06$  4.87$
|138>   Q  -1.3290  12.38$  6.54$  4.19$
|139>   Q  0.6645  18.96$  6.72$  16.24$
|140>   Q  0.6645  19.96$  5.76$  15.58$
|141>   Q  -1.3290  19.22$  6$  15.91$
|142>   Q  0.6645  19.69$  10.05$  14.69$
|143>   Q  0.6645  20.15$  9.37$  15.92$
|144>   Q  -1.3290  19.86$  9.36$  15.14$
|145>   Q  0.6645  13.98$  13.49$  0.38$
|146>   Q  0.6645  12.78$  12.65$  0.77$
|147>   Q  -1.3290  13.58$  12.78$  0.58$
|148>   Q  0.6645  5.59$  3.31$  9.06$
|149>   Q  0.6645  6.19$  3.45$  10.49$
|150>   Q  -1.3290  6.1$  3.61$  9.66$
|151>   Q  0.6645  12.25$  2.91$  15.56$
|152>   Q  0.6645  11.65$  2.4$  16.9$
|153>   Q  -1.3290  11.79$  2.4$  16.07$
|154>   Q  0.6645  5.73$  11.17$  0.76$
|155>   Q  0.6645  4.66$  10.3$  0.14$
|156>   Q  -1.3290  5.09$  10.65$  0.79$
|157>   Q  0.6645  18.61$  15.37$  19.28$
|158>   Q  0.6645  18.89$  16.54$  18.43$
|159>   Q  -1.3290  18.42$  15.91$  18.7$
|160>   Q  0.6645  15.68$  6.54$  3.94$
|161>   Q  0.6645  17.02$  7.44$  3.98$
|162>   Q  -1.3290  16.44$  6.86$  4.23$
|163>   Q  0.6645  9.19$  11.01$  5.01$
|164>   Q  0.6645  10.29$  9.88$  5.29$
|165>   Q  -1.3290  9.98$  10.67$  5.14$
|166>   Q  0.6645  14.38$  15.72$  20.58$
|167>   Q  0.6645  13.44$  14.48$  20.2$
|168>   Q  -1.3290  13.94$  14.95$  20.68$
|169>   Q  0.6645  7.52$  4.23$  4.47$
|170>   Q  0.6645  6.33$  3.79$  5.31$
|171>   Q  -1.3290  7.13$  3.91$  5.15$
|172>   Q  0.6645  19.26$  10.29$  19.97$
|173>   Q  0.6645  18.03$  10.76$  20.71$
|174>   Q  -1.3290  18.53$  10.71$  20.06$
|175>   Q  0.6645  3.68$  14.56$  2.94$
|176>   Q  0.6645  3.79$  15.99$  3.03$
|177>   Q  -1.3290  3.88$  15.23$  3.3$
|178>   Q  0.6645  18.28$  9.86$  6.18$
|179>   Q  0.6645  19.84$  10.13$  5.82$
|180>   Q  -1.3290  18.99$  9.92$  5.67$
|181>   Q  0.6645  11.97$  6.01$  19.62$
|182>   Q  0.6645  12.09$  4.57$  18.98$
|183>   Q  -1.3290  12.3$  5.4$  19.1$
|184>   Q  0.6645  15.74$  8.64$  6.86$
|185>   Q  0.6645  15.59$  7.79$  5.56$
|186>   Q  -1.3290  15.33$  8.17$  6.29$
|187>   Q  0.6645  14.76$  12.64$  2.25$
|188>   Q  0.6645  14.96$  13.43$  3.46$
|189>   Q  -1.3290  15.08$  12.75$  3$
|190>   Q  0.6645  7.52$  5.47$  15.23$
|191>   Q  0.6645  7.38$  4.99$  16.65$
|192>   Q  -1.3290  7.61$  4.94$  15.87$
|193>   Q  0.6645  2.59$  7.61$  14.65$
|194>   Q  0.6645  3.25$  6.95$  15.83$
|195>   Q  -1.3290  2.68$  7.42$  15.47$
|196>   Q  0.6645  6.84$  13.26$  17.6$
|197>   Q  0.6645  5.8$  14.18$  18.27$
|198>   Q  -1.3290  6.51$  13.75$  18.22$
|199>   Q  0.6645  17.56$  8.89$  17.57$
|200>   Q  0.6645  17.68$  7.49$  18.25$
|201>   Q  -1.3290  17.76$  8.04$  17.64$
|202>   Q  0.6645  17.63$  16.12$  7.47$
|203>   Q  0.6645  17.13$  17.34$  6.64$
|204>   Q  -1.3290  17.23$  16.86$  7.33$
|205>   Q  0.6645  8.73$  2.14$  13.84$
|206>   Q  0.6645  9.39$  3.01$  12.67$
|207>   Q  -1.3290  8.96$  2.31$  13.05$
|208>   Q  0.6645  3.73$  3.31$  4.57$
|209>   Q  0.6645  4.29$  2.62$  5.85$
|210>   Q  -1.3290  4.33$  3.15$  5.17$
|211>   Q  0.6645  15.9$  17.7$  13.95$
|212>   Q  0.6645  15.05$  18.96$  14.1$
|213>   Q  -1.3290  15.49$  18.27$  14.39$
|214>   Q  0.6645  3.96$  9.28$  11.02$
|215>   Q  0.6645  2.82$  8.98$  10.03$
|216>   Q  -1.3290  3.61$  8.89$  10.39$
|217>   Q  0.6645  13.72$  21.02$  13.71$
|218>   Q  0.6645  14.74$  20.57$  12.61$
|219>   Q  -1.3290  14.39$  20.56$  13.4$
|220>   Q  0.6645  15.94$  11.27$  17.6$
|221>   Q  0.6645  17.2$  10.94$  18.44$
|222>   Q  -1.3290  16.61$  10.82$  17.86$
|223>   Q  0.6645  1.75$  10.85$  10.62$
|224>   Q  0.6645  2.35$  12.07$  10.97$
|225>   Q  -1.3290  1.72$  11.59$  10.93$
|226>   Q  0.6645  7.46$  10.65$  13.21$
|227>   Q  0.6645  7.52$  9.41$  12.35$
|228>   Q  -1.3290  7.14$  9.99$  12.81$
|229>   Q  0.6645  0.02$  6.54$  9.9$
|230>   Q  0.6645  1.24$  6.19$  9.06$
|231>   Q  -1.3290  0.53$  6.62$  9.24$
|232>   Q  0.6645  11.62$  7.9$  20.84$
|233>   Q  0.6645  12.34$  8.07$  19.46$
|234>   Q  -1.3290  11.73$  7.82$  19.98$
|235>   Q  0.6645  8.51$  18.51$  2.55$
|236>   Q  0.6645  7.65$  19.47$  3.33$
|237>   Q  -1.3290  8.4$  19.17$  3.04$
|238>   Q  0.6645  7.91$  20.15$  7.71$
|239>   Q  0.6645  8.96$  21.05$  6.93$
|240>   Q  -1.3290  8.19$  20.81$  7.26$
|241>   Q  0.6645  12.87$  1.03$  12.92$
|242>   Q  0.6645  12.07$  0.49$  14.18$
|243>   Q  -1.3290  12.4$  0.46$  13.38$
|244>   Q  0.6645  10.3$  20.35$  9.65$
|245>   Q  0.6645  11.62$  19.65$  9$
|246>   Q  -1.3290  10.81$  19.92$  9.05$
|247>   Q  0.6645  7.36$  19.29$  10.07$
|248>   Q  0.6645  7.7$  18.43$  8.83$
|249>   Q  -1.3290  7.3$  19.02$  9.27$
|250>   Q  0.6645  19.38$  14.09$  7.62$
|251>   Q  0.6645  19.48$  14.9$  8.86$
|252>   Q  -1.3290  19.67$  14.7$  8.09$
|253>   Q  0.6645  10.94$  1.05$  9.59$
|254>   Q  0.6645  9.76$  1.95$  9.07$
|255>   Q  -1.3290  10.57$  1.75$  9.22$
|256>   Q  0.6645  11.58$  12.98$  4.62$
|257>   Q  0.6645  11.41$  12.67$  3.16$
|258>   Q  -1.3290  11.27$  13.11$  3.87$
|259>   Q  0.6645  6.66$  7.59$  14.14$
|260>   Q  0.6645  6.21$  6.27$  13.49$
|261>   Q  -1.3290  6.67$  6.77$  13.99$
|262>   Q  0.6645  18.79$  6.73$  14.29$
|263>   Q  0.6645  18.96$  8.18$  13.62$
|264>   Q  -1.3290  18.72$  7.33$  13.66$
|265>   Q  0.6645  16.56$  3.43$  10.86$
|266>   Q  0.6645  17.01$  1.94$  11.12$
|267>   Q  -1.3290  16.72$  2.72$  11.3$
|268>   Q  0.6645  9.4$  10.29$  1.18$
|269>   Q  0.6645  10.47$  10.39$  0.11$
|270>   Q  -1.3290  10.09$  10.04$  0.78$
|271>   Q  0.6645  5.06$  7.46$  7.66$
|272>   Q  0.6645  4.95$  8.69$  8.57$
|273>   Q  -1.3290  5.31$  8.16$  8.02$
|274>   Q  0.6645  17.27$  13.53$  7.61$
|275>   Q  0.6645  17.83$  13.33$  6.15$
|276>   Q  -1.3290  17.54$  13.09$  6.94$
|277>   Q  0.6645  5.82$  18.58$  3.53$
|278>   Q  0.6645  6.3$  17.24$  3.56$
|279>   Q  -1.3290  5.78$  17.8$  3.35$
|280>   Q  0.6645  12.66$  10.48$  17.23$
|281>   Q  0.6645  11.67$  9.53$  16.46$
|282>   Q  -1.3290  12.05$  9.86$  17.16$
|283>   Q  0.6645  4.5$  13.94$  12.52$
|284>   Q  0.6645  5.16$  15.3$  12.23$
|285>   Q  -1.3290  5.15$  14.5$  12.47$
|286>   Q  0.6645  20.13$  17.49$  14.24$
|287>   Q  0.6645  19.33$  16.21$  14.62$
|288>   Q  -1.3290  19.47$  16.97$  14.24$
|289>   Q  0.6645  17.77$  15.6$  16.86$
|290>   Q  0.6645  17.82$  14.57$  15.7$
|291>   Q  -1.3290  17.72$  15.34$  16.04$
|292>   Q  0.6645  12.7$  18.97$  5.04$
|293>   Q  0.6645  11.51$  18.39$  4.43$
|294>   Q  -1.3290  12.12$  18.96$  4.47$
|295>   Q  0.6645  15.44$  5.4$  10.45$
|296>   Q  0.6645  15.79$  4.94$  9.06$
|297>   Q  -1.3290  15.96$  5.23$  9.81$
|298>   Q  0.6645  7.07$  18.17$  14.93$
|299>   Q  0.6645  7.53$  19.77$  15.24$
|300>   Q  -1.3290  7.07$  19.08$  14.91$
|301>   Q  0.6645  10.3$  6.17$  3.59$
|302>   Q  0.6645  8.77$  6.56$  4.01$
|303>   Q  -1.3290  9.42$  6.16$  3.59$
|304>   Q  0.6645  16.29$  15.95$  12.11$
|305>   Q  0.6645  17.36$  16.4$  13.39$
|306>   Q  -1.3290  16.81$  16.44$  12.7$
|307>   Q  0.6645  8.5$  4.59$  2.47$
|308>   Q  0.6645  6.91$  4.51$  1.97$
|309>   Q  -1.3290  7.73$  4.25$  2.13$
|310>   Q  0.6645  20.36$  11.29$  10.84$
|311>   Q  0.6645  21.08$  10.48$  9.68$
|312>   Q  -1.3290  20.42$  10.75$  10.17$
|313>   Q  0.6645  19.25$  7.85$  7.71$
|314>   Q  0.6645  20.73$  7.31$  7.61$
|315>   Q  -1.3290  19.91$  7.39$  7.36$
|316>   Q  0.6645  8.56$  20.84$  11.71$
|317>   Q  0.6645  7.64$  20.05$  12.64$
|318>   Q  -1.3290  7.89$  20.34$  11.9$
|319>   Q  0.6645  7.72$  9.28$  19.01$
|320>   Q  0.6645  6.75$  8.52$  19.74$
|321>   Q  -1.3290  7.02$  8.87$  19.05$
|322>   Q  0.6645  16.97$  17.72$  11.16$
|323>   Q  0.6645  16.87$  17.73$  9.56$
|324>   Q  -1.3290  17.05$  18.01$  10.36$
|325>   Q  0.6645  14.27$  15$  11.32$
|326>   Q  0.6645  14.55$  16.14$  10.26$
|327>   Q  -1.3290  14.75$  15.53$  10.83$
|328>   Q  0.6645  9.18$  12.97$  20.5$
|329>   Q  0.6645  8.17$  12.89$  19.37$
|330>   Q  -1.3290  8.56$  12.61$  20.08$
|331>   Q  0.6645  4.75$  7.56$  20.97$
|332>   Q  0.6645  5.88$  7.29$  21.77$
|333>   Q  -1.3290  5.47$  7.7$  21.21$
|334>   Q  0.6645  2.54$  12.78$  2.12$
|335>   Q  0.6645  3.91$  12.22$  1.63$
|336>   Q  -1.3290  3.34$  12.81$  1.79$
|337>   Q  0.6645  9.56$  5.17$  15.69$
|338>   Q  0.6645  11.1$  4.95$  15.41$
|339>   Q  -1.3290  10.41$  4.97$  15.88$
|340>   Q  0.6645  6.19$  14.93$  2.48$
|341>   Q  0.6645  7.72$  14.82$  3.07$
|342>   Q  -1.3290  7$  15.21$  2.72$
|343>   Q  0.6645  10.71$  19.55$  15.11$
|344>   Q  0.6645  10.03$  20.67$  16.08$
|345>   Q  -1.3290  10.61$  20.05$  15.82$
|346>   Q  0.6645  10.96$  16.55$  20.71$
|347>   Q  0.6645  11.79$  17.67$  21.41$
|348>   Q  -1.3290  11.28$  17.34$  20.82$
|349>   Q  0.6645  7.47$  12.28$  15.6$
|350>   Q  0.6645  7.76$  11.06$  16.64$
|351>   Q  -1.3290  7.54$  11.86$  16.4$
|352>   Q  0.6645  9$  17.02$  16.98$
|353>   Q  0.6645  9.69$  17.89$  15.94$
|354>   Q  -1.3290  9.13$  17.34$  16.21$
|355>   Q  0.6645  11.04$  16.55$  10.53$
|356>   Q  0.6645  12.13$  17.68$  10.68$
|357>   Q  -1.3290  11.56$  17.08$  10.94$
|358>   Q  0.6645  1.51$  14.62$  11.64$
|359>   Q  0.6645  1.81$  13.65$  12.76$
|360>   Q  -1.3290  1.43$  14.28$  12.4$
|361>   Q  0.6645  7.94$  12.92$  13.52$
|362>   Q  0.6645  6.4$  12.94$  13.63$
|363>   Q  -1.3290  7.19$  12.66$  13.76$
|364>   Q  0.6645  10.94$  3.29$  3.85$
|365>   Q  0.6645  12.1$  3.66$  3.03$
|366>   Q  -1.3290  11.32$  3.48$  3.12$
|367>   Q  0.6645  3.98$  4.57$  13.5$
|368>   Q  0.6645  4.57$  4.9$  12.09$
|369>   Q  -1.3290  4.55$  4.77$  12.92$
|370>   Q  0.6645  16.53$  16.55$  18.98$
|371>   Q  0.6645  15.34$  17.57$  19.09$
|372>   Q  -1.3290  15.87$  16.91$  19.37$
|373>   Q  0.6645  3.57$  10.6$  18.04$
|374>   Q  0.6645  3.14$  10.38$  16.57$
|375>   Q  -1.3290  3.69$  10.48$  17.21$
|376>   Q  0.6645  8.1$  6.57$  18.57$
|377>   Q  0.6645  6.74$  6.47$  19.03$
|378>   Q  -1.3290  7.44$  6.15$  18.79$
|379>   Q  0.6645  17.51$  9.88$  8.04$
|380>   Q  0.6645  17.18$  11.06$  7.15$
|381>   Q  -1.3290  17.08$  10.31$  7.44$
|382>   Q  0.6645  10.18$  12.97$  1.49$
|383>   Q  0.6645  10.85$  14.01$  0.47$
|384>   Q  -1.3290  10.82$  13.37$  1.03$
|385>   Q  0.6645  10.45$  2.1$  5.84$
|386>   Q  0.6645  9.25$  3.1$  6.07$
|387>   Q  -1.3290  10.06$  2.86$  5.88$
|388>   Q  0.6645  17.42$  6.04$  5.84$
|389>   Q  0.6645  18.64$  6.04$  6.89$
|390>   Q  -1.3290  17.95$  5.72$  6.44$
|391>   Q  0.6645  16.28$  13.52$  20.95$
|392>   Q  0.6645  16.37$  12.33$  21.83$
|393>   Q  -1.3290  16.62$  13.06$  21.53$
|394>   Q  0.6645  11.35$  10.51$  3.62$
|395>   Q  0.6645  11.56$  10.46$  2.12$
|396>   Q  -1.3290  11.8$  10.61$  2.91$
|397>   Q  0.6645  -0.04$  14.12$  7.92$
|398>   Q  0.6645  1.16$  13.39$  7.36$
|399>   Q  -1.3290  0.49$  13.45$  7.81$
|400>   Q  0.6645  10.01$  6.85$  17.3$
|401>   Q  0.6645  10.26$  7.6$  18.62$
|402>   Q  -1.3290  9.79$  7.33$  17.96$
|403>   Q  0.6645  15.15$  5.82$  13.38$
|404>   Q  0.6645  16.06$  6.61$  14.23$
|405>   Q  -1.3290  15.75$  5.92$  13.94$
|406>   Q  0.6645  16.04$  3.96$  16.77$
|407>   Q  0.6645  15.39$  5.16$  17.69$
|408>   Q  -1.3290  15.46$  4.38$  17.31$
|409>   Q  0.6645  11.83$  16.66$  2.43$
|410>   Q  0.6645  11.63$  15.09$  2.75$
|411>   Q  -1.3290  11.46$  15.94$  2.73$
|412>   Q  0.6645  7.57$  15.81$  15.07$
|413>   Q  0.6645  6.39$  15.17$  14.18$
|414>   Q  -1.3290  6.78$  15.64$  14.81$
|415>   Q  0.6645  11.74$  14.89$  8.33$
|416>   Q  0.6645  12.51$  13.98$  7.36$
|417>   Q  -1.3290  12.36$  14.67$  7.82$
|418>   Q  0.6645  3.74$  5.67$  9.94$
|419>   Q  0.6645  3.94$  7.03$  10.4$
|420>   Q  -1.3290  3.92$  6.21$  10.53$
|421>   Q  0.6645  13.2$  15.96$  4.18$
|422>   Q  0.6645  14.5$  16.18$  3.49$
|423>   Q  -1.3290  13.94$  15.7$  3.9$
|424>   Q  0.6645  14.5$  6.22$  6.31$
|425>   Q  0.6645  14.53$  4.8$  6.74$
|426>   Q  -1.3290  14.22$  5.43$  6.32$
|427>   Q  0.6645  5.35$  9.23$  2.39$
|428>   Q  0.6645  4.64$  8.21$  3.16$
|429>   Q  -1.3290  5.23$  8.74$  3.06$
|430>   Q  0.6645  15.37$  20.97$  16.38$
|431>   Q  0.6645  16.05$  19.58$  15.93$
|432>   Q  -1.3290  15.81$  20.23$  16.46$
|433>   Q  0.6645  10.62$  5.25$  12.68$
|434>   Q  0.6645  9.67$  4.97$  11.5$
|435>   Q  -1.3290  10.16$  4.75$  12.18$
|436>   Q  0.6645  7.98$  0.97$  8.02$
|437>   Q  0.6645  7.41$  2.15$  8.87$
|438>   Q  -1.3290  7.98$  1.73$  8.44$
|439>   Q  0.6645  5.57$  16.75$  9.49$
|440>   Q  0.6645  6.03$  16.81$  8$
|441>   Q  -1.3290  5.73$  16.46$  8.72$
|442>   Q  0.6645  3.46$  12.63$  14.45$
|443>   Q  0.6645  3.63$  11.56$  13.48$
|444>   Q  -1.3290  3.41$  12.31$  13.69$
|445>   Q  0.6645  11.66$  8.1$  5.18$
|446>   Q  0.6645  10.86$  7.47$  6.34$
|447>   Q  -1.3290  11.15$  8.12$  5.88$
|448>   Q  0.6645  9.73$  16.69$  1.58$
|449>   Q  0.6645  8.26$  16.29$  1.75$
|450>   Q  -1.3290  8.88$  16.8$  1.53$
|451>   Q  0.6645  12.74$  7.77$  16.8$
|452>   Q  0.6645  12.88$  6.28$  17.39$
|453>   Q  -1.3290  13.03$  6.97$  16.86$
|454>   Q  0.6645  2.5$  10.56$  6.37$
|455>   Q  0.6645  2.04$  9.11$  6.11$
|456>   Q  -1.3290  1.93$  9.94$  6.2$
|457>   Q  0.6645  16.32$  15.26$  5.14$
|458>   Q  0.6645  16.87$  14.66$  3.87$
|459>   Q  -1.3290  16.91$  14.95$  4.66$
|460>   Q  0.6645  14.42$  6.04$  2.02$
|461>   Q  0.6645  14.75$  7.55$  2.14$
|462>   Q  -1.3290  14.52$  6.78$  2.41$
|463>   Q  0.6645  5.18$  9.72$  12.93$
|464>   Q  0.6645  3.75$  9.04$  13.19$
|465>   Q  -1.3290  4.32$  9.66$  13.06$
|466>   Q  0.6645  19.3$  9.32$  9.57$
|467>   Q  0.6645  18.14$  8.38$  9.83$
|468>   Q  -1.3290  18.69$  8.78$  9.34$
|469>   Q  0.6645  8.03$  5.41$  9.79$
|470>   Q  0.6645  9.42$  5.85$  9.67$
|471>   Q  -1.3290  8.76$  5.66$  10.13$
|472>   Q  0.6645  2.87$  6.19$  2.91$
|473>   Q  0.6645  2.92$  6.9$  1.48$
|474>   Q  -1.3290  3.08$  6.79$  2.33$
|475>   Q  0.6645  17.53$  3.52$  12.88$
|476>   Q  0.6645  17.26$  4.8$  13.74$
|477>   Q  -1.3290  17.71$  4.14$  13.46$
|478>   Q  0.6645  13.47$  9.78$  2.06$
|479>   Q  0.6645  13.21$  8.74$  1.03$
|480>   Q  -1.3290  13.67$  9.37$  1.35$
|481>   Q  0.6645  16.4$  2.79$  3.98$
|482>   Q  0.6645  16.22$  3.53$  5.35$
|483>   Q  -1.3290  16.26$  3.46$  4.49$
|484>   Q  0.6645  11.04$  5.36$  7.91$
|485>   Q  0.6645  9.55$  5.67$  7.68$
|486>   Q  -1.3290  10.36$  5.86$  7.79$
|487>   Q  0.6645  4.56$  5.31$  5.55$
|488>   Q  0.6645  5.5$  6.46$  5.5$
|489>   Q  -1.3290  4.82$  6.08$  5.78$
|490>   Q  0.6645  1.46$  7.21$  12.87$
|491>   Q  0.6645  2.82$  7.04$  12.21$
|492>   Q  -1.3290  2.29$  7.39$  12.76$
|493>   Q  0.6645  8.29$  16.79$  19.17$
|494>   Q  0.6645  7.64$  15.63$  18.37$
|495>   Q  -1.3290  8.28$  16.11$  18.65$
|496>   Q  0.6645  9.46$  10.93$  19.21$
|497>   Q  0.6645  10.32$  10.26$  18.1$
|498>   Q  -1.3290  9.63$  10.51$  18.46$
|499>   Q  0.6645  11.43$  7.21$  13.83$
|500>   Q  0.6645  12.41$  6.05$  13.93$
|501>   Q  -1.3290  11.73$  6.42$  13.65$
|502>   Q  0.6645  11.82$  9.96$  20.05$
|503>   Q  0.6645  12.73$  10.82$  21.23$
|504>   Q  -1.3290  12.08$  10.63$  20.6$
|505>   Q  0.6645  13.68$  18.61$  7.39$
|506>   Q  0.6645  14.01$  20.02$  6.67$
|507>   Q  -1.3290  13.81$  19.16$  6.73$
|508>   Q  0.6645  18.46$  11.27$  12.93$
|509>   Q  0.6645  18.57$  11.58$  14.39$
|510>   Q  -1.3290  18.87$  11.27$  13.65$
|511>   Q  0.6645  14.12$  5.39$  19.55$
|512>   Q  0.6645  14.67$  6.73$  19.84$
|513>   Q  -1.3290  14.74$  5.91$  19.75$
|514>   Q  0.6645  20.98$  6.76$  12.64$
|515>   Q  0.6645  21.12$  8.03$  11.79$
|516>   Q  -1.3290  21.26$  7.24$  11.99$
|517>   Q  0.6645  7.76$  9.13$  15.8$
|518>   Q  0.6645  8.77$  9.15$  16.91$
|519>   Q  -1.3290  8.53$  9.19$  16.1$
|520>   Q  0.6645  9.84$  2.39$  15.75$
|521>   Q  0.6645  8.48$  3.07$  15.61$
|522>   Q  -1.3290  8.98$  2.39$  15.67$
|523>   Q  0.6645  1.47$  9.64$  8.49$
|524>   Q  0.6645  1.1$  8.51$  9.29$
|525>   Q  -1.3290  1.25$  9.27$  9.18$
|526>   Q  0.6645  3.79$  14.07$  16.23$
|527>   Q  0.6645  3.48$  12.73$  16.88$
|528>   Q  -1.3290  3.39$  13.34$  16.31$
|529>   Q  0.6645  4.57$  16.77$  16.92$
|530>   Q  0.6645  5.6$  15.87$  16.17$
|531>   Q  -1.3290  4.97$  16.03$  16.76$
|532>   Q  0.6645  21.22$  12.03$  6.89$
|533>   Q  0.6645  21.99$  10.99$  6.11$
|534>   Q  -1.3290  21.34$  11.44$  6.3$
|535>   Q  0.6645  15.72$  14.74$  9.12$
|536>   Q  0.6645  17.01$  14.44$  9.65$
|537>   Q  -1.3290  16.52$  14.56$  9.02$
|538>   Q  0.6645  9.27$  17.75$  6.84$
|539>   Q  0.6645  9.72$  18.41$  8.17$
|540>   Q  -1.3290  9.27$  17.9$  7.69$
|541>   Q  0.6645  9.86$  4.95$  0.44$
|542>   Q  0.6645  11.02$  4.66$  1.55$
|543>   Q  -1.3290  10.66$  4.99$  0.84$
|544>   Q  0.6645  19.93$  13.33$  13.61$
|545>   Q  0.6645  21.09$  14.08$  13.13$
|546>   Q  -1.3290  20.28$  13.97$  13.24$
|547>   Q  0.6645  14.78$  10.33$  5.71$
|548>   Q  0.6645  14.57$  11.36$  4.52$
|549>   Q  -1.3290  14.59$  11.1$  5.34$
|550>   Q  0.6645  9.81$  3.83$  19.11$
|551>   Q  0.6645  10.13$  3.96$  17.64$
|552>   Q  -1.3290  10.28$  3.7$  18.43$
|553>   Q  0.6645  7.97$  12.38$  1.3$
|554>   Q  0.6645  7.87$  11.81$  2.67$
|555>   Q  -1.3290  8.26$  11.96$  1.97$
|556>   Q  0.6645  3.01$  7.07$  5.6$
|557>   Q  0.6645  1.46$  7.24$  4.99$
|558>   Q  -1.3290  2.18$  7.33$  5.56$
|559>   Q  0.6645  16.95$  12.79$  15$
|560>   Q  0.6645  17.62$  12.4$  16.31$
|561>   Q  -1.3290  17.62$  12.73$  15.54$
|562>   Q  0.6645  4.77$  1.64$  7.91$
|563>   Q  0.6645  3.44$  2.23$  8.17$
|564>   Q  -1.3290  4.27$  2.27$  8.03$
|565>   Q  0.6645  14.08$  4.23$  14.04$
|566>   Q  0.6645  14.02$  4.56$  15.61$
|567>   Q  -1.3290  13.72$  4.24$  14.85$
|568>   Q  0.6645  19.91$  5.2$  11.06$
|569>   Q  0.6645  19.62$  5.63$  9.54$
|570>   Q  -1.3290  19.97$  5.16$  10.18$
|571>   Q  0.6645  16.7$  3.02$  14.68$
|572>   Q  0.6645  17.01$  2.19$  15.88$
|573>   Q  -1.3290  16.53$  2.47$  15.26$
|574>   Q  0.6645  9.21$  18.06$  4.32$
|575>   Q  0.6645  9.43$  16.54$  4.72$
|576>   Q  -1.3290  9.34$  17.39$  4.84$
|577>   Q  0.6645  7.36$  4.87$  6.83$
|578>   Q  0.6645  7.1$  4.79$  8.27$
|579>   Q  -1.3290  7.53$  5.05$  7.6$
|580>   Q  0.6645  13.51$  2.66$  11.52$
|581>   Q  0.6645  14.81$  2.05$  12.09$
|582>   Q  -1.3290  14$  2.16$  12.05$
|583>   Q  0.6645  -0.49$  11.41$  13.33$
|584>   Q  0.6645  0.95$  11.44$  12.78$
|585>   Q  -1.3290  0.36$  11.43$  13.38$
|586>   Q  0.6645  3.02$  17.72$  9.02$
|587>   Q  0.6645  1.69$  18.16$  9.8$
|588>   Q  -1.3290  2.24$  17.66$  9.34$
|589>   Q  0.6645  1.5$  13.94$  9.36$
|590>   Q  0.6645  2.35$  15.23$  9.13$
|591>   Q  -1.3290  2.14$  14.48$  9.54$
|592>   Q  0.6645  15.6$  10.17$  0.75$
|593>   Q  0.6645  16.77$  9.47$  0.08$
|594>   Q  -1.3290  16.26$  10.14$  0.23$
|595>   Q  0.6645  9.56$  15.08$  19.75$
|596>   Q  0.6645  10.92$  14.46$  20.01$
|597>   Q  -1.3290  10.18$  14.78$  20.23$
|598>   Q  0.6645  7.44$  7.46$  5.22$
|599>   Q  0.6645  6.55$  7.75$  4.08$
|600>   Q  -1.3290  6.99$  7.24$  4.59$
|601>   Q  0.6645  15.4$  16.52$  7.97$
|602>   Q  0.6645  13.78$  16.08$  8.14$
|603>   Q  -1.3290  14.57$  16.5$  8.29$
|604>   Q  0.6645  5.08$  6.29$  1.95$
|605>   Q  0.6645  5.14$  5.42$  0.79$
|606>   Q  -1.3290  5.48$  5.88$  1.36$
|607>   Q  0.6645  14.55$  19.1$  17.59$
|608>   Q  0.6645  13.41$  19.04$  18.6$
|609>   Q  -1.3290  14.16$  18.79$  18.27$
|610>   Q  0.6645  5.08$  5.14$  16.28$
|611>   Q  0.6645  5.25$  6.63$  16.25$
|612>   Q  -1.3290  4.86$  5.92$  16.41$
|613>   Q  0.6645  10.07$  19.51$  12.98$
|614>   Q  0.6645  10.75$  18.24$  12.66$
|615>   Q  -1.3290  10.43$  18.8$  13.15$
|616>   Q  0.6645  9.5$  14.96$  9.75$
|617>   Q  0.6645  9.76$  16.08$  8.74$
|618>   Q  -1.3290  9.98$  15.51$  9.38$
|619>   Q  0.6645  2.13$  15.41$  6.36$
|620>   Q  0.6645  3.16$  15.14$  5.19$
|621>   Q  -1.3290  2.8$  15.04$  5.96$
|622>   Q  0.6645  13.95$  19.58$  10.2$
|623>   Q  0.6645  14.02$  18.24$  9.34$
|624>   Q  -1.3290  13.66$  18.93$  9.72$
|625>   Q  0.6645  16.86$  3.72$  7.21$
|626>   Q  0.6645  15.93$  2.76$  7.87$
|627>   Q  -1.3290  16.11$  3.48$  7.46$
|628>   Q  0.6645  16.81$  6.77$  10.58$
|629>   Q  0.6645  17.63$  7.04$  11.89$
|630>   Q  -1.3290  17.21$  7.25$  11.16$
|631>   Q  0.6645  11.33$  6.83$  1.03$
|632>   Q  0.6645  10.93$  8.31$  1.13$
|633>   Q  -1.3290  11.49$  7.66$  0.98$
|634>   Q  0.6645  14.75$  13.24$  18.68$
|635>   Q  0.6645  15.91$  14.25$  18.43$
|636>   Q  -1.3290  15.54$  13.51$  18.58$
|637>   Q  0.6645  6.03$  13.83$  0.27$
|638>   Q  0.6645  6.81$  12.9$  -0.58$
|639>   Q  -1.3290  6.42$  13.13$  0.11$
|640>   Q  0.6645  15.84$  21.21$  10.41$
|641>   Q  0.6645  16.22$  19.78$  10.88$
|642>   Q  -1.3290  15.83$  20.54$  10.91$
|643>   Q  0.6645  3.83$  16.93$  11.28$
|644>   Q  0.6645  5.07$  17.72$  11.83$
|645>   Q  -1.3290  4.62$  17.02$  11.52$
|646>   Q  0.6645  3.46$  4.64$  7.85$
|647>   Q  0.6645  2.48$  5.79$  7.35$
|648>   Q  -1.3290  2.84$  5.23$  7.9$
|649>   Q  0.6645  5.61$  3.25$  12.48$
|650>   Q  0.6645  7.13$  2.66$  12.53$
|651>   Q  -1.3290  6.31$  2.79$  12.25$
|652>   Q  0.6645  12.03$  3.26$  7.93$
|653>   Q  0.6645  12.78$  4.47$  7.18$
|654>   Q  -1.3290  12.48$  4$  7.83$
|655>   Q  0.6645  17.22$  11.96$  3.96$
|656>   Q  0.6645  18.42$  11.1$  4.42$
|657>   Q  -1.3290  18.03$  11.77$  4.04$
|658>   Q  0.6645  5.2$  9.2$  16.19$
|659>   Q  0.6645  6.04$  8.66$  17.29$
|660>   Q  -1.3290  5.79$  8.71$  16.5$
|661>   Q  0.6645  11.65$  3.97$  11.28$
|662>   Q  0.6645  12.22$  3.59$  10.01$
|663>   Q  -1.3290  12.29$  3.86$  10.77$
|664>   Q  0.6645  14.91$  9.11$  19.19$
|665>   Q  0.6645  14.72$  9.18$  20.69$
|666>   Q  -1.3290  14.58$  8.9$  19.9$
|667>   Q  0.6645  5.94$  17.33$  5.7$
|668>   Q  0.6645  5.76$  18.87$  5.93$
|669>   Q  -1.3290  5.81$  18.05$  6.15$
|670>   Q  0.6645  5.31$  19.21$  8.7$
|671>   Q  0.6645  4.21$  20.07$  9.37$
|672>   Q  -1.3290  4.53$  19.43$  8.91$
|673>   Q  0.6645  12.39$  12.37$  19.78$
|674>   Q  0.6645  12.04$  13.17$  18.56$
|675>   Q  -1.3290  12.35$  13.05$  19.32$
|676> *
|677> 
|678>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.370000   11.160000   11.840000
  H     12.750000   12.160000   11.490000
  H     13.230000   10.650000   12.250000
  C     11.590000   10.410000   10.770000
  H     12.230000   10.090000   10.020000
  H     11.290000    9.430000   11.100000
  C     10.380000   11.300000   10.250000
  H     10.820000   12.290000   10.120000
  H      9.540000   11.510000   10.950000
  C      9.900000   10.980000    8.870000
  H     10.700000   10.550000    8.270000
  H      9.590000   11.910000    8.410000
  O      8.750000   10.070000    8.940000
  H      8.480000    9.930000    8.010000
  O     11.560000   11.430000   13.030000
  H     12.160000   11.790000   13.710000
  O     12.920000    7.550000   10.210000
  H     12.620000    6.650000    9.890000
  H     13.260000    8.070000    9.430000
  O      6.790000   11.860000    9.160000
  H      5.910000   12.190000    9.270000
  H      6.930000   10.940000    9.470000
  O     14.880000    9.810000   13.790000
  H     15.090000    9.100000   14.430000
  H     15.270000    9.530000   12.920000
  O     13.040000   13.530000   15.490000
  H     12.090000   13.780000   15.420000
  H     13.540000   14.330000   15.650000
  O     14.440000   11.360000    9.370000
  H     15.120000   11.780000    8.860000
  H     13.930000   10.840000    8.760000
  O      7.270000   13.290000    6.620000
  H      7.490000   13.030000    7.530000
  H      6.950000   14.200000    6.570000
  O     14.840000   15.580000   15.480000
  H     14.840000   16.520000   15.270000
  H     15.760000   15.410000   15.550000
  O     10.370000   13.350000   17.370000
  H      9.820000   12.520000   17.350000
  H      9.970000   13.900000   16.670000
  O     10.460000   14.900000   15.160000
  H     10.130000   15.820000   15.220000
  H     10.110000   14.490000   14.370000
  O     11.190000    9.090000   14.830000
  H     11.300000    9.750000   14.100000
  H     10.290000    9.070000   15.050000
  O      4.890000   13.810000    8.680000
  H      4.010000   13.930000    9.110000
  H      5.230000   14.710000    8.700000
  O     15.410000   12.470000   13.960000
  H     14.830000   13.160000   14.230000
  H     14.990000   11.610000   13.860000
  O      6.140000   15.600000    5.310000
  H      7.080000   15.510000    5.040000
  H      5.530000   15.020000    4.800000
  O      8.740000    8.520000   11.370000
  H      8.700000    7.590000   11.140000
  H      8.770000    9.040000   10.540000
  O      8.180000    8.120000    6.810000
  H      8.510000    7.340000    7.220000
  H      7.250000    8.210000    7.100000
  O     15.500000    8.110000   15.960000
  H     16.240000    8.130000   16.580000
  H     14.740000    7.690000   16.360000
  O     14.240000    5.530000   11.890000
  H     13.660000    6.270000   11.590000
  H     13.870000    4.690000   11.650000
  O      9.650000   13.470000   12.970000
  H      9.270000   13.490000   12.110000
  H     10.300000   12.770000   12.910000
  O     17.210000   12.070000   11.800000
  H     16.470000   12.480000   12.270000
  H     16.850000   11.180000   11.840000
  O     15.860000    9.840000   11.290000
  H     16.300000    9.010000   11.010000
  H     15.430000   10.090000   10.530000
  O     12.090000   12.610000    6.220000
  H     12.950000   12.190000    6.010000
  H     11.440000   11.880000    6.240000
  O     14.110000   11.150000   16.640000
  H     13.820000   12.020000   16.340000
  H     14.360000   10.720000   15.810000
  O      9.010000   14.810000    4.750000
  H      9.800000   14.570000    4.270000
  H      8.830000   14.120000    5.360000
  O     12.780000   15.050000   12.600000
  H     12.270000   15.840000   12.370000
  H     12.490000   14.830000   13.540000
  O      7.230000   11.700000    4.340000
  H      7.210000   12.190000    5.190000
  H      6.410000   11.230000    4.340000
  O      3.540000   12.250000    6.820000
  H      3.540000   13.190000    6.470000
  H      4.260000   12.400000    7.440000
  O     13.080000    9.170000    7.880000
  H     12.280000    9.010000    7.410000
  H     13.670000    8.690000    7.220000
  O      8.040000   13.860000   10.810000
  H      7.320000   14.470000   10.880000
  H      7.700000   13.220000   10.150000
  Q     18.350000   13.450000   10.990000
  Q     19.300000   14.470000   11.560000
  Q     18.890000   14.070000   10.930000
  Q      1.350000   10.180000    2.660000
  Q      1.450000    9.870000    4.120000
  Q      1.050000    9.950000    3.400000
  Q     10.900000    0.210000   12.110000
  Q      9.690000    0.980000   11.760000
  Q     10.210000    0.340000   11.670000
  Q     12.840000    6.900000    3.590000
  Q     12.620000    6.060000    4.870000
  Q     12.380000    6.540000    4.190000
  Q     18.960000    6.720000   16.240000
  Q     19.960000    5.760000   15.580000
  Q     19.220000    6.000000   15.910000
  Q     19.690000   10.050000   14.690000
  Q     20.150000    9.370000   15.920000
  Q     19.860000    9.360000   15.140000
  Q     13.980000   13.490000    0.380000
  Q     12.780000   12.650000    0.770000
  Q     13.580000   12.780000    0.580000
  Q      5.590000    3.310000    9.060000
  Q      6.190000    3.450000   10.490000
  Q      6.100000    3.610000    9.660000
  Q     12.250000    2.910000   15.560000
  Q     11.650000    2.400000   16.900000
  Q     11.790000    2.400000   16.070000
  Q      5.730000   11.170000    0.760000
  Q      4.660000   10.300000    0.140000
  Q      5.090000   10.650000    0.790000
  Q     18.610000   15.370000   19.280000
  Q     18.890000   16.540000   18.430000
  Q     18.420000   15.910000   18.700000
  Q     15.680000    6.540000    3.940000
  Q     17.020000    7.440000    3.980000
  Q     16.440000    6.860000    4.230000
  Q      9.190000   11.010000    5.010000
  Q     10.290000    9.880000    5.290000
  Q      9.980000   10.670000    5.140000
  Q     14.380000   15.720000   20.580000
  Q     13.440000   14.480000   20.200000
  Q     13.940000   14.950000   20.680000
  Q      7.520000    4.230000    4.470000
  Q      6.330000    3.790000    5.310000
  Q      7.130000    3.910000    5.150000
  Q     19.260000   10.290000   19.970000
  Q     18.030000   10.760000   20.710000
  Q     18.530000   10.710000   20.060000
  Q      3.680000   14.560000    2.940000
  Q      3.790000   15.990000    3.030000
  Q      3.880000   15.230000    3.300000
  Q     18.280000    9.860000    6.180000
  Q     19.840000   10.130000    5.820000
  Q     18.990000    9.920000    5.670000
  Q     11.970000    6.010000   19.620000
  Q     12.090000    4.570000   18.980000
  Q     12.300000    5.400000   19.100000
  Q     15.740000    8.640000    6.860000
  Q     15.590000    7.790000    5.560000
  Q     15.330000    8.170000    6.290000
  Q     14.760000   12.640000    2.250000
  Q     14.960000   13.430000    3.460000
  Q     15.080000   12.750000    3.000000
  Q      7.520000    5.470000   15.230000
  Q      7.380000    4.990000   16.650000
  Q      7.610000    4.940000   15.870000
  Q      2.590000    7.610000   14.650000
  Q      3.250000    6.950000   15.830000
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  Q      6.840000   13.260000   17.600000
  Q      5.800000   14.180000   18.270000
  Q      6.510000   13.750000   18.220000
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  Q     17.680000    7.490000   18.250000
  Q     17.760000    8.040000   17.640000
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  Q     15.900000   17.700000   13.950000
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  Q     13.720000   21.020000   13.710000
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  Q     14.390000   20.560000   13.400000
  Q     15.940000   11.270000   17.600000
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  Q      1.750000   10.850000   10.620000
  Q      2.350000   12.070000   10.970000
  Q      1.720000   11.590000   10.930000
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  Q      7.520000    9.410000   12.350000
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  Q      7.650000   19.470000    3.330000
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  Q      7.910000   20.150000    7.710000
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  Q      7.360000   19.290000   10.070000
  Q      7.700000   18.430000    8.830000
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  Q     19.480000   14.900000    8.860000
  Q     19.670000   14.700000    8.090000
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  Q      6.210000    6.270000   13.490000
  Q      6.670000    6.770000   13.990000
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  Q     16.810000   16.440000   12.700000
  Q      8.500000    4.590000    2.470000
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  Q      9.560000    5.170000   15.690000
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  Q      7.000000   15.210000    2.720000
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  Q      3.160000   15.140000    5.190000
  Q      2.800000   15.040000    5.960000
  Q     13.950000   19.580000   10.200000
  Q     14.020000   18.240000    9.340000
  Q     13.660000   18.930000    9.720000
  Q     16.860000    3.720000    7.210000
  Q     15.930000    2.760000    7.870000
  Q     16.110000    3.480000    7.460000
  Q     16.810000    6.770000   10.580000
  Q     17.630000    7.040000   11.890000
  Q     17.210000    7.250000   11.160000
  Q     11.330000    6.830000    1.030000
  Q     10.930000    8.310000    1.130000
  Q     11.490000    7.660000    0.980000
  Q     14.750000   13.240000   18.680000
  Q     15.910000   14.250000   18.430000
  Q     15.540000   13.510000   18.580000
  Q      6.030000   13.830000    0.270000
  Q      6.810000   12.900000   -0.580000
  Q      6.420000   13.130000    0.110000
  Q     15.840000   21.210000   10.410000
  Q     16.220000   19.780000   10.880000
  Q     15.830000   20.540000   10.910000
  Q      3.830000   16.930000   11.280000
  Q      5.070000   17.720000   11.830000
  Q      4.620000   17.020000   11.520000
  Q      3.460000    4.640000    7.850000
  Q      2.480000    5.790000    7.350000
  Q      2.840000    5.230000    7.900000
  Q      5.610000    3.250000   12.480000
  Q      7.130000    2.660000   12.530000
  Q      6.310000    2.790000   12.250000
  Q     12.030000    3.260000    7.930000
  Q     12.780000    4.470000    7.180000
  Q     12.480000    4.000000    7.830000
  Q     17.220000   11.960000    3.960000
  Q     18.420000   11.100000    4.420000
  Q     18.030000   11.770000    4.040000
  Q      5.200000    9.200000   16.190000
  Q      6.040000    8.660000   17.290000
  Q      5.790000    8.710000   16.500000
  Q     11.650000    3.970000   11.280000
  Q     12.220000    3.590000   10.010000
  Q     12.290000    3.860000   10.770000
  Q     14.910000    9.110000   19.190000
  Q     14.720000    9.180000   20.690000
  Q     14.580000    8.900000   19.900000
  Q      5.940000   17.330000    5.700000
  Q      5.760000   18.870000    5.930000
  Q      5.810000   18.050000    6.150000
  Q      5.310000   19.210000    8.700000
  Q      4.210000   20.070000    9.370000
  Q      4.530000   19.430000    8.910000
  Q     12.390000   12.370000   19.780000
  Q     12.040000   13.170000   18.560000
  Q     12.350000   13.050000   19.320000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.375912   21.089344   22.374357
   1 H     1.0000    0     1.008   24.094008   22.979070   21.712953
   2 H     1.0000    0     1.008   25.001077   20.125583   23.149145
   3 C     6.0000    0    12.011   21.901926   19.672049   20.352350
   4 H     1.0000    0     1.008   23.111351   19.067337   18.935056
   5 H     1.0000    0     1.008   21.335008   17.820117   20.975960
   6 C     6.0000    0    12.011   19.615357   21.353905   19.369693
   7 H     1.0000    0     1.008   20.446837   23.224734   19.124028
   8 H     1.0000    0     1.008   18.027987   21.750748   20.692501
   9 C     6.0000    0    12.011   18.708289   20.749193   16.761871
  10 H     1.0000    0     1.008   20.220070   19.936611   15.628035
  11 H     1.0000    0     1.008   18.122474   22.506638   15.892597
  12 O     8.0000    0    15.999   16.535104   19.029542   16.894152
  13 H     1.0000    0     1.008   16.024878   18.764981   15.136706
  14 O     8.0000    0    15.999   21.845234   21.599570   24.623132
  15 H     1.0000    0     1.008   22.979070   22.279871   25.908145
  16 O     8.0000    0    15.999   24.415262   14.267432   19.294104
  17 H     1.0000    0     1.008   23.848344   12.566679   18.689391
  18 H     1.0000    0     1.008   25.057769   15.250090   17.820117
  19 O     8.0000    0    15.999   12.831240   22.412152   17.309891
  20 H     1.0000    0     1.008   11.168281   23.035762   17.517761
  21 H     1.0000    0     1.008   13.095802   20.673604   17.895706
  22 O     8.0000    0    15.999   28.119125   18.538213   26.059323
  23 H     1.0000    0     1.008   28.515967   17.196508   27.268748
  24 H     1.0000    0     1.008   28.856118   18.009090   24.415262
  25 O     8.0000    0    15.999   24.642029   25.567995   29.271858
  26 H     1.0000    0     1.008   22.846789   26.040426   29.139577
  27 H     1.0000    0     1.008   25.586892   27.079775   29.574214
  28 O     8.0000    0    15.999   27.287645   21.467289   17.706734
  29 H     1.0000    0     1.008   28.572659   22.260974   16.742974
  30 H     1.0000    0     1.008   26.323885   20.484631   16.554001
  31 O     8.0000    0    15.999   13.738309   25.114460   12.509987
  32 H     1.0000    0     1.008   14.154049   24.623132   14.229638
  33 H     1.0000    0     1.008   13.133597   26.834111   12.415501
  34 O     8.0000    0    15.999   28.043536   29.441933   29.252961
  35 H     1.0000    0     1.008   28.043536   31.218276   28.856118
  36 H     1.0000    0     1.008   29.782084   29.120680   29.385241
  37 O     8.0000    0    15.999   19.596460   25.227844   32.824543
  38 H     1.0000    0     1.008   18.557111   23.659371   32.786748
  39 H     1.0000    0     1.008   18.840570   26.267193   31.501735
  40 O     8.0000    0    15.999   19.766535   28.156919   28.648248
  41 H     1.0000    0     1.008   19.142926   29.895467   28.761632
  42 H     1.0000    0     1.008   19.105131   27.382132   27.155365
  43 O     8.0000    0    15.999   21.146035   17.177611   28.024639
  44 H     1.0000    0     1.008   21.353905   18.424830   26.645138
  45 H     1.0000    0     1.008   19.445282   17.139816   28.440378
  46 O     8.0000    0    15.999    9.240761   26.097118   16.402823
  47 H     1.0000    0     1.008    7.577802   26.323885   17.215405
  48 H     1.0000    0     1.008    9.883268   27.797871   16.440617
  49 O     8.0000    0    15.999   29.120680   23.564885   26.380577
  50 H     1.0000    0     1.008   28.024639   24.868796   26.890803
  51 H     1.0000    0     1.008   28.326995   21.939720   26.191604
  52 O     8.0000    0    15.999   11.602918   29.479728   10.034446
  53 H     1.0000    0     1.008   13.379261   29.309652    9.524220
  54 H     1.0000    0     1.008   10.450186   28.383687    9.070685
  55 O     8.0000    0    15.999   16.516206   16.100467   21.486186
  56 H     1.0000    0     1.008   16.440617   14.343021   21.051549
  57 H     1.0000    0     1.008   16.572898   17.083124   19.917713
  58 O     8.0000    0    15.999   15.457960   15.344576   12.869035
  59 H     1.0000    0     1.008   16.081569   13.870590   13.643823
  60 H     1.0000    0     1.008   13.700514   15.514652   13.417056
  61 O     8.0000    0    15.999   29.290755   15.325679   30.160029
  62 H     1.0000    0     1.008   30.689152   15.363473   31.331659
  63 H     1.0000    0     1.008   27.854563   14.531994   30.915920
  64 O     8.0000    0    15.999   26.909700   10.450186   22.468844
  65 H     1.0000    0     1.008   25.813659   11.848583   21.901926
  66 H     1.0000    0     1.008   26.210501    8.862816   22.015309
  67 O     8.0000    0    15.999   18.235857   25.454611   24.509748
  68 H     1.0000    0     1.008   17.517761   25.492406   22.884583
  69 H     1.0000    0     1.008   19.464179   24.131803   24.396364
  70 O     8.0000    0    15.999   32.522187   22.808994   22.298768
  71 H     1.0000    0     1.008   31.123789   23.583782   23.186940
  72 H     1.0000    0     1.008   31.841885   21.127138   22.374357
  73 O     8.0000    0    15.999   29.971056   18.594905   21.335008
  74 H     1.0000    0     1.008   30.802536   17.026432   20.805885
  75 H     1.0000    0     1.008   29.158474   19.067337   19.898816
  76 O     8.0000    0    15.999   22.846789   23.829447   11.754097
  77 H     1.0000    0     1.008   24.471953   23.035762   11.357254
  78 H     1.0000    0     1.008   21.618467   22.449946   11.791891
  79 O     8.0000    0    15.999   26.664036   21.070446   31.445043
  80 H     1.0000    0     1.008   26.116015   22.714508   30.878125
  81 H     1.0000    0     1.008   27.136467   20.257864   29.876570
  82 O     8.0000    0    15.999   17.026432   27.986844    8.976199
  83 H     1.0000    0     1.008   18.519316   27.533310    8.069131
  84 H     1.0000    0     1.008   16.686282   26.682933   10.128932
  85 O     8.0000    0    15.999   24.150700   28.440378   23.810549
  86 H     1.0000    0     1.008   23.186940   29.933262   23.375912
  87 H     1.0000    0     1.008   23.602679   28.024639   25.586892
  88 O     8.0000    0    15.999   13.662720   22.109796    8.201411
  89 H     1.0000    0     1.008   13.624925   23.035762    9.807679
  90 H     1.0000    0     1.008   12.113145   21.221624    8.201411
  91 O     8.0000    0    15.999    6.689631   23.149145   12.887932
  92 H     1.0000    0     1.008    6.689631   24.925488   12.226528
  93 H     1.0000    0     1.008    8.050233   23.432604   14.059562
  94 O     8.0000    0    15.999   24.717618   17.328789   14.891042
  95 H     1.0000    0     1.008   23.205837   17.026432   14.002871
  96 H     1.0000    0     1.008   25.832556   16.421720   13.643823
  97 O     8.0000    0    15.999   15.193398   26.191604   20.427940
  98 H     1.0000    0     1.008   13.832795   27.344337   20.560220
  99 H     1.0000    0     1.008   14.550891   24.982179   19.180720
 100 Q     0.6645    0     0.000   34.676475   25.416817   20.768090
 101 Q     0.6645    0     0.000   36.471714   27.344337   21.845234
 102 Q    -1.3290    0     0.000   35.696927   26.588447   20.654707
 103 Q     0.6645    0     0.000    2.551130   19.237412    5.026672
 104 Q     0.6645    0     0.000    2.740103   18.651597    7.785672
 105 Q    -1.3290    0     0.000    1.984212   18.802775    6.425069
 106 Q     0.6645    0     0.000   20.598015    0.396842   22.884583
 107 Q     0.6645    0     0.000   18.311446    1.851932   22.223179
 108 Q    -1.3290    0     0.000   19.294104    0.642507   22.053104
 109 Q     0.6645    0     0.000   24.264084   13.039110    6.784117
 110 Q     0.6645    0     0.000   23.848344   11.451740    9.202966
 111 Q    -1.3290    0     0.000   23.394810   12.358809    7.917953
 112 Q     0.6645    0     0.000   35.829207   12.698960   30.689152
 113 Q     0.6645    0     0.000   37.718934   10.884823   29.441933
 114 Q    -1.3290    0     0.000   36.320536   11.338357   30.065543
 115 Q     0.6645    0     0.000   37.208708   18.991748   27.760077
 116 Q     0.6645    0     0.000   38.077982   17.706734   30.084440
 117 Q    -1.3290    0     0.000   37.529961   17.687837   28.610454
 118 Q     0.6645    0     0.000   26.418371   25.492406    0.718096
 119 Q     0.6645    0     0.000   24.150700   23.905036    1.455089
 120 Q    -1.3290    0     0.000   25.662481   24.150700    1.096041
 121 Q     0.6645    0     0.000   10.563569    6.254994   17.120919
 122 Q     0.6645    0     0.000   11.697405    6.519555   19.823227
 123 Q    -1.3290    0     0.000   11.527329    6.821911   18.254754
 124 Q     0.6645    0     0.000   23.149145    5.499103   29.404139
 125 Q     0.6645    0     0.000   22.015309    4.535343   31.936372
 126 Q    -1.3290    0     0.000   22.279871    4.535343   30.367899
 127 Q     0.6645    0     0.000   10.828131   21.108241    1.436192
 128 Q     0.6645    0     0.000    8.806124   19.464179    0.264562
 129 Q    -1.3290    0     0.000    9.618706   20.125583    1.492884
 130 Q     0.6645    0     0.000   35.167803   29.045091   36.433920
 131 Q     0.6645    0     0.000   35.696927   31.256070   34.827653
 132 Q    -1.3290    0     0.000   34.808755   30.065543   35.337879
 133 Q     0.6645    0     0.000   29.630906   12.358809    7.445521
 134 Q     0.6645    0     0.000   32.163139   14.059562    7.521110
 135 Q    -1.3290    0     0.000   31.067098   12.963521    7.993542
 136 Q     0.6645    0     0.000   17.366583   20.805885    9.467528
 137 Q     0.6645    0     0.000   19.445282   18.670494    9.996651
 138 Q    -1.3290    0     0.000   18.859467   20.163378    9.713192
 139 Q     0.6645    0     0.000   27.174262   29.706495   38.890564
 140 Q     0.6645    0     0.000   25.397919   27.363234   38.172468
 141 Q    -1.3290    0     0.000   26.342782   28.251406   39.079536
 142 Q     0.6645    0     0.000   14.210741    7.993542    8.447076
 143 Q     0.6645    0     0.000   11.961966    7.162062   10.034446
 144 Q    -1.3290    0     0.000   13.473747    7.388829    9.732090
 145 Q     0.6645    0     0.000   36.396125   19.445282   37.737831
 146 Q     0.6645    0     0.000   34.071762   20.333453   39.136228
 147 Q    -1.3290    0     0.000   35.016625   20.238967   37.907906
 148 Q     0.6645    0     0.000    6.954192   27.514413    5.555795
 149 Q     0.6645    0     0.000    7.162062   30.216721    5.725870
 150 Q    -1.3290    0     0.000    7.332137   28.780529    6.236096
 151 Q     0.6645    0     0.000   34.544194   18.632700   11.678508
 152 Q     0.6645    0     0.000   37.492166   19.142926   10.998206
 153 Q    -1.3290    0     0.000   35.885899   18.746083   10.714747
 154 Q     0.6645    0     0.000   22.620022   11.357254   37.076427
 155 Q     0.6645    0     0.000   22.846789    8.636048   35.867002
 156 Q    -1.3290    0     0.000   23.243631   10.204521   36.093769
 157 Q     0.6645    0     0.000   29.744289   16.327234   12.963521
 158 Q     0.6645    0     0.000   29.460830   14.720967   10.506877
 159 Q    -1.3290    0     0.000   28.969502   15.439063   11.886377
 160 Q     0.6645    0     0.000   27.892358   23.886138    4.251884
 161 Q     0.6645    0     0.000   28.270303   25.379022    6.538452
 162 Q    -1.3290    0     0.000   28.497070   24.094008    5.669178
 163 Q     0.6645    0     0.000   14.210741   10.336802   28.780529
 164 Q     0.6645    0     0.000   13.946179    9.429733   31.463940
 165 Q    -1.3290    0     0.000   14.380816    9.335247   29.989954
 166 Q     0.6645    0     0.000    4.894391   14.380816   27.684488
 167 Q     0.6645    0     0.000    6.141610   13.133597   29.914365
 168 Q    -1.3290    0     0.000    5.064466   14.021768   29.234063
 169 Q     0.6645    0     0.000   12.925727   25.057769   33.259180
 170 Q     0.6645    0     0.000   10.960412   26.796317   34.525296
 171 Q    -1.3290    0     0.000   12.302117   25.983734   34.430810
 172 Q     0.6645    0     0.000   33.183591   16.799665   33.202488
 173 Q     0.6645    0     0.000   33.410358   14.154049   34.487502
 174 Q    -1.3290    0     0.000   33.561536   15.193398   33.334769
 175 Q     0.6645    0     0.000   33.315872   30.462385   14.116254
 176 Q     0.6645    0     0.000   32.371009   32.767851   12.547782
 177 Q    -1.3290    0     0.000   32.559981   31.860783   13.851693
 178 Q     0.6645    0     0.000   16.497309    4.044014   26.153810
 179 Q     0.6645    0     0.000   17.744528    5.688076   23.942830
 180 Q    -1.3290    0     0.000   16.931946    4.365267   24.660926
 181 Q     0.6645    0     0.000    7.048678    6.254994    8.636048
 182 Q     0.6645    0     0.000    8.106925    4.951082   11.054898
 183 Q    -1.3290    0     0.000    8.182514    5.952637    9.769884
 184 Q     0.6645    0     0.000   30.046646   33.448153   26.361680
 185 Q     0.6645    0     0.000   28.440378   35.829207   26.645138
 186 Q    -1.3290    0     0.000   29.271858   34.525296   27.193159
 187 Q     0.6645    0     0.000    7.483315   17.536659   20.824782
 188 Q     0.6645    0     0.000    5.329028   16.969741   18.953953
 189 Q    -1.3290    0     0.000    6.821911   16.799665   19.634255
 190 Q     0.6645    0     0.000   25.927043   39.722043   25.908145
 191 Q     0.6645    0     0.000   27.854563   38.871667   23.829447
 192 Q    -1.3290    0     0.000   27.193159   38.852769   25.322330
 193 Q     0.6645    0     0.000   30.122235   21.297214   33.259180
 194 Q     0.6645    0     0.000   32.503290   20.673604   34.846550
 195 Q    -1.3290    0     0.000   31.388351   20.446837   33.750509
 196 Q     0.6645    0     0.000    3.307021   20.503529   20.068892
 197 Q     0.6645    0     0.000    4.440856   22.808994   20.730296
 198 Q    -1.3290    0     0.000    3.250329   21.901926   20.654707
 199 Q     0.6645    0     0.000   14.097357   20.125583   24.963282
 200 Q     0.6645    0     0.000   14.210741   17.782323   23.338118
 201 Q    -1.3290    0     0.000   13.492645   18.878364   24.207392
 202 Q     0.6645    0     0.000    0.037795   12.358809   18.708289
 203 Q     0.6645    0     0.000    2.343260   11.697405   17.120919
 204 Q    -1.3290    0     0.000    1.001555   12.509987   17.461069
 205 Q     0.6645    0     0.000   21.958618   14.928836   39.381893
 206 Q     0.6645    0     0.000   23.319220   15.250090   36.774071
 207 Q    -1.3290    0     0.000   22.166488   14.777658   37.756728
 208 Q     0.6645    0     0.000   16.081569   34.978831    4.818802
 209 Q     0.6645    0     0.000   14.456405   36.792968    6.292788
 210 Q    -1.3290    0     0.000   15.873700   36.226050    5.744767
 211 Q     0.6645    0     0.000   14.947734   38.077982   14.569788
 212 Q     0.6645    0     0.000   16.931946   39.778735   13.095802
 213 Q    -1.3290    0     0.000   15.476857   39.325201   13.719412
 214 Q     0.6645    0     0.000   24.320775    1.946418   24.415262
 215 Q     0.6645    0     0.000   22.808994    0.925966   26.796317
 216 Q    -1.3290    0     0.000   23.432604    0.869274   25.284536
 217 Q     0.6645    0     0.000   19.464179   38.455927   18.235857
 218 Q     0.6645    0     0.000   21.958618   37.133119   17.007535
 219 Q    -1.3290    0     0.000   20.427940   37.643345   17.102022
 220 Q     0.6645    0     0.000   13.908384   36.452817   19.029542
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 466 Q     0.6645    0     0.000   15.665830   31.728502   36.226050
 467 Q     0.6645    0     0.000   14.437508   29.536419   34.714269
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 470 Q     0.6645    0     0.000   19.501974   19.388590   34.204043
 471 Q    -1.3290    0     0.000   18.198063   19.861022   34.884344
 472 Q     0.6645    0     0.000   21.599570   13.624925   26.134912
 473 Q     0.6645    0     0.000   23.451501   11.432843   26.323885
 474 Q    -1.3290    0     0.000   22.166488   12.132042   25.794762
 475 Q     0.6645    0     0.000   22.336563   18.821672   37.889009
 476 Q     0.6645    0     0.000   24.056214   20.446837   40.118886
 477 Q    -1.3290    0     0.000   22.827892   20.087789   38.928358
 478 Q     0.6645    0     0.000   25.851454   35.167803   13.965076
 479 Q     0.6645    0     0.000   26.475063   37.832317   12.604473
 480 Q    -1.3290    0     0.000   26.097118   36.207153   12.717857
 481 Q     0.6645    0     0.000   34.884344   21.297214   24.434159
 482 Q     0.6645    0     0.000   35.092214   21.883029   27.193159
 483 Q    -1.3290    0     0.000   35.659132   21.297214   25.794762
 484 Q     0.6645    0     0.000   26.682933   10.185624   36.944146
 485 Q     0.6645    0     0.000   27.722282   12.717857   37.492166
 486 Q    -1.3290    0     0.000   27.854563   11.168281   37.322091
 487 Q     0.6645    0     0.000   39.646454   12.774549   23.886138
 488 Q     0.6645    0     0.000   39.911016   15.174501   22.279871
 489 Q    -1.3290    0     0.000   40.175578   13.681617   22.657816
 490 Q     0.6645    0     0.000   14.664275   17.253200   29.857673
 491 Q     0.6645    0     0.000   16.572898   17.290994   31.955269
 492 Q    -1.3290    0     0.000   16.119364   17.366583   30.424591
 493 Q     0.6645    0     0.000   18.594905    4.516445   29.763187
 494 Q     0.6645    0     0.000   16.024878    5.801459   29.498625
 495 Q    -1.3290    0     0.000   16.969741    4.516445   29.612009
 496 Q     0.6645    0     0.000    2.777897   18.216960   16.043775
 497 Q     0.6645    0     0.000    2.078699   16.081569   17.555556
 498 Q    -1.3290    0     0.000    2.362158   17.517761   17.347686
 499 Q     0.6645    0     0.000    7.162062   26.588447   30.670255
 500 Q     0.6645    0     0.000    6.576247   24.056214   31.898577
 501 Q    -1.3290    0     0.000    6.406172   25.208947   30.821433
 502 Q     0.6645    0     0.000    8.636048   31.690707   31.974166
 503 Q     0.6645    0     0.000   10.582466   29.989954   30.556872
 504 Q    -1.3290    0     0.000    9.391939   30.292310   31.671810
 505 Q     0.6645    0     0.000   40.099989   22.733405   13.020213
 506 Q     0.6645    0     0.000   41.555078   20.768090   11.546227
 507 Q    -1.3290    0     0.000   40.326756   21.618467   11.905275
 508 Q     0.6645    0     0.000   29.706495   27.854563   17.234302
 509 Q     0.6645    0     0.000   32.144242   27.287645   18.235857
 510 Q    -1.3290    0     0.000   31.218276   27.514413   17.045330
 511 Q     0.6645    0     0.000   17.517761   33.542639   12.925727
 512 Q     0.6645    0     0.000   18.368138   34.789858   15.439063
 513 Q    -1.3290    0     0.000   17.517761   33.826098   14.531994
 514 Q     0.6645    0     0.000   18.632700    9.354144    0.831479
 515 Q     0.6645    0     0.000   20.824782    8.806124    2.929076
 516 Q    -1.3290    0     0.000   20.144481    9.429733    1.587370
 517 Q     0.6645    0     0.000   37.662242   25.190049   25.719173
 518 Q     0.6645    0     0.000   39.854324   26.607344   24.812104
 519 Q    -1.3290    0     0.000   38.323646   26.399474   25.019974
 520 Q     0.6645    0     0.000   27.930152   19.520871   10.790336
 521 Q     0.6645    0     0.000   27.533310   21.467289    8.541562
 522 Q    -1.3290    0     0.000   27.571104   20.975960   10.091138
 523 Q     0.6645    0     0.000   18.538213    7.237651   36.112666
 524 Q     0.6645    0     0.000   19.142926    7.483315   33.334769
 525 Q    -1.3290    0     0.000   19.426385    6.991987   34.827653
 526 Q     0.6645    0     0.000   15.061117   23.394810    2.456644
 527 Q     0.6645    0     0.000   14.872145   22.317666    5.045569
 528 Q    -1.3290    0     0.000   15.609138   22.601125    3.722760
 529 Q     0.6645    0     0.000    5.688076   13.360364   10.582466
 530 Q     0.6645    0     0.000    2.759000   13.681617    9.429733
 531 Q    -1.3290    0     0.000    4.119603   13.851693   10.506877
 532 Q     0.6645    0     0.000   32.030858   24.169597   28.345892
 533 Q     0.6645    0     0.000   33.296974   23.432604   30.821433
 534 Q    -1.3290    0     0.000   33.296974   24.056214   29.366344
 535 Q     0.6645    0     0.000    9.013994    3.099151   14.947734
 536 Q     0.6645    0     0.000    6.500658    4.214089   15.439063
 537 Q    -1.3290    0     0.000    8.069131    4.289678   15.174501
 538 Q     0.6645    0     0.000   26.607344    7.993542   26.531755
 539 Q     0.6645    0     0.000   26.493960    8.617151   29.498625
 540 Q    -1.3290    0     0.000   25.927043    8.012439   28.062433
 541 Q     0.6645    0     0.000   37.624447    9.826576   20.900371
 542 Q     0.6645    0     0.000   37.076427   10.639158   18.027987
 543 Q    -1.3290    0     0.000   37.737831    9.750987   19.237412
 544 Q     0.6645    0     0.000   31.558426    5.706973   27.741180
 545 Q     0.6645    0     0.000   32.144242    4.138500   30.008851
 546 Q    -1.3290    0     0.000   31.237173    4.667624   28.837221
 547 Q     0.6645    0     0.000   17.404378   34.128454    8.163617
 548 Q     0.6645    0     0.000   17.820117   31.256070    8.919507
 549 Q    -1.3290    0     0.000   17.650042   32.862337    9.146274
 550 Q     0.6645    0     0.000   13.908384    9.202966   12.906829
 551 Q     0.6645    0     0.000   13.417056    9.051788   15.628035
 552 Q    -1.3290    0     0.000   14.229638    9.543117   14.361919
 553 Q     0.6645    0     0.000   25.530200    5.026672   21.769645
 554 Q     0.6645    0     0.000   27.986844    3.873939   22.846789
 555 Q    -1.3290    0     0.000   26.456166    4.081808   22.771200
 556 Q     0.6645    0     0.000   -0.925966   21.561775   25.190049
 557 Q     0.6645    0     0.000    1.795240   21.618467   24.150700
 558 Q    -1.3290    0     0.000    0.680301   21.599570   25.284536
 559 Q     0.6645    0     0.000    5.706973   33.485947   17.045330
 560 Q     0.6645    0     0.000    3.193637   34.317427   18.519316
 561 Q    -1.3290    0     0.000    4.232987   33.372564   17.650042
 562 Q     0.6645    0     0.000    2.834589   26.342782   17.687837
 563 Q     0.6645    0     0.000    4.440856   28.780529   17.253200
 564 Q    -1.3290    0     0.000    4.044014   27.363234   18.027987
 565 Q     0.6645    0     0.000   29.479728   19.218515    1.417295
 566 Q     0.6645    0     0.000   31.690707   17.895706    0.151178
 567 Q    -1.3290    0     0.000   30.726947   19.161823    0.434637
 568 Q     0.6645    0     0.000   18.065782   28.497070   37.322091
 569 Q     0.6645    0     0.000   20.635809   27.325440   37.813420
 570 Q    -1.3290    0     0.000   19.237412   27.930152   38.229160
 571 Q     0.6645    0     0.000   14.059562   14.097357    9.864370
 572 Q     0.6645    0     0.000   12.377706   14.645378    7.710083
 573 Q    -1.3290    0     0.000   13.209186   13.681617    8.673843
 574 Q     0.6645    0     0.000   29.101782   31.218276   15.061117
 575 Q     0.6645    0     0.000   26.040426   30.386796   15.382371
 576 Q    -1.3290    0     0.000   27.533310   31.180481   15.665830
 577 Q     0.6645    0     0.000    9.599809   11.886377    3.684966
 578 Q     0.6645    0     0.000    9.713192   10.242316    1.492884
 579 Q    -1.3290    0     0.000   10.355699   11.111590    2.570028
 580 Q     0.6645    0     0.000   27.495515   36.093769   33.240283
 581 Q     0.6645    0     0.000   25.341227   35.980386   35.148906
 582 Q    -1.3290    0     0.000   26.758522   35.507954   34.525296
 583 Q     0.6645    0     0.000    9.599809    9.713192   30.764741
 584 Q     0.6645    0     0.000    9.921062   12.528884   30.708050
 585 Q    -1.3290    0     0.000    9.184069   11.187179   31.010406
 586 Q     0.6645    0     0.000   19.029542   36.868557   24.528645
 587 Q     0.6645    0     0.000   20.314556   34.468605   23.923933
 588 Q    -1.3290    0     0.000   19.709844   35.526851   24.849899
 589 Q     0.6645    0     0.000   17.952398   28.270303   18.424830
 590 Q     0.6645    0     0.000   18.443727   30.386796   16.516206
 591 Q    -1.3290    0     0.000   18.859467   29.309652   17.725631
 592 Q     0.6645    0     0.000    4.025117   29.120680   12.018658
 593 Q     0.6645    0     0.000    5.971535   28.610454    9.807679
 594 Q    -1.3290    0     0.000    5.291233   28.421481   11.262768
 595 Q     0.6645    0     0.000   26.361680   37.000838   19.275207
 596 Q     0.6645    0     0.000   26.493960   34.468605   17.650042
 597 Q    -1.3290    0     0.000   25.813659   35.772516   18.368138
 598 Q     0.6645    0     0.000   31.860783    7.029781   13.624925
 599 Q     0.6645    0     0.000   30.103337    5.215644   14.872145
 600 Q    -1.3290    0     0.000   30.443488    6.576247   14.097357
 601 Q     0.6645    0     0.000   31.766296   12.793446   19.993302
 602 Q     0.6645    0     0.000   33.315872   13.303672   22.468844
 603 Q    -1.3290    0     0.000   32.522187   13.700514   21.089344
 604 Q     0.6645    0     0.000   21.410597   12.906829    1.946418
 605 Q     0.6645    0     0.000   20.654707   15.703624    2.135391
 606 Q    -1.3290    0     0.000   21.712953   14.475302    1.851932
 607 Q     0.6645    0     0.000   27.873460   25.019974   35.300084
 608 Q     0.6645    0     0.000   30.065543   26.928597   34.827653
 609 Q    -1.3290    0     0.000   29.366344   25.530200   35.111112
 610 Q     0.6645    0     0.000   11.395049   26.134912    0.510226
 611 Q     0.6645    0     0.000   12.869035   24.377467   -1.096041
 612 Q    -1.3290    0     0.000   12.132042   24.812104    0.207870
 613 Q     0.6645    0     0.000   29.933262   40.081091   19.672049
 614 Q     0.6645    0     0.000   30.651358   37.378783   20.560220
 615 Q    -1.3290    0     0.000   29.914365   38.814975   20.616912
 616 Q     0.6645    0     0.000    7.237651   31.993063   21.316111
 617 Q     0.6645    0     0.000    9.580911   33.485947   22.355460
 618 Q    -1.3290    0     0.000    8.730535   32.163139   21.769645
 619 Q     0.6645    0     0.000    6.538452    8.768329   14.834350
 620 Q     0.6645    0     0.000    4.686521   10.941514   13.889487
 621 Q    -1.3290    0     0.000    5.366822    9.883268   14.928836
 622 Q     0.6645    0     0.000   10.601364    6.141610   23.583782
 623 Q     0.6645    0     0.000   13.473747    5.026672   23.678268
 624 Q    -1.3290    0     0.000   11.924172    5.272336   23.149145
 625 Q     0.6645    0     0.000   22.733405    6.160507   14.985528
 626 Q     0.6645    0     0.000   24.150700    8.447076   13.568234
 627 Q    -1.3290    0     0.000   23.583782    7.558905   14.796556
 628 Q     0.6645    0     0.000   32.541084   22.601125    7.483315
 629 Q     0.6645    0     0.000   34.808755   20.975960    8.352590
 630 Q    -1.3290    0     0.000   34.071762   22.242077    7.634494
 631 Q     0.6645    0     0.000    9.826576   17.385480   30.594666
 632 Q     0.6645    0     0.000   11.413946   16.365028   32.673365
 633 Q    -1.3290    0     0.000   10.941514   16.459515   31.180481
 634 Q     0.6645    0     0.000   22.015309    7.502213   21.316111
 635 Q     0.6645    0     0.000   23.092453    6.784117   18.916159
 636 Q    -1.3290    0     0.000   23.224734    7.294343   20.352350
 637 Q     0.6645    0     0.000   28.175817   17.215405   36.263845
 638 Q     0.6645    0     0.000   27.816769   17.347686   39.098434
 639 Q    -1.3290    0     0.000   27.552207   16.818563   37.605550
 640 Q     0.6645    0     0.000   11.224973   32.748954   10.771439
 641 Q     0.6645    0     0.000   10.884823   35.659132   11.206076
 642 Q    -1.3290    0     0.000   10.979309   34.109557   11.621816
 643 Q     0.6645    0     0.000   10.034446   36.301639   16.440617
 644 Q     0.6645    0     0.000    7.955747   37.926804   17.706734
 645 Q    -1.3290    0     0.000    8.560459   36.717379   16.837460
 646 Q     0.6645    0     0.000   23.413707   23.375912   37.378783
 647 Q     0.6645    0     0.000   22.752303   24.887693   35.073317
 648 Q    -1.3290    0     0.000   23.338118   24.660926   36.509509

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.125566524022     0.00000000     0.00000000
 H      1   2   0     1.080647953776   105.58052402     0.00000000
 C      1   2   3     1.521775279074   113.09569856   231.84127865
 H      4   1   2     1.036580918211   110.14627866    70.07716576
 H      4   1   2     1.076707945545   112.07938389   176.24661511
 C      4   1   2     1.589528231898   110.13581872   303.54358295
 H      7   4   1     1.091146186356   103.88797503    44.26415879
 H      7   4   1     1.113418160441   118.30934467   292.14372024
 C      7   4   1     1.495727247863   115.23488066   155.35038793
 H     10   7   4     1.088531120364   110.92933126   332.97174106
 H     10   7   4     1.082866566111   107.46124068   214.65053177
 O     10   7   4     1.468162116389   109.87604652    95.98340224
 H     13  10   7     0.978468190592   105.04102759   178.40710847
 O      1   2   3     1.464615990627   105.99658519   108.43937183
 H     15   1   2     0.975704873412   107.10867028   295.79338821
 O      5   4   1     2.638901286521   113.98391622   100.05305583
 H     17   5   4     1.001199280863   139.80673442    91.28814250
 H     17   5   4     0.997196068985    62.02503514   177.52521770
 O     13  10   7     2.663475173528    99.42714932    87.55840382
 H     20  13  10     0.946255779375   158.17616605   184.14040837
 H     20  13  10     0.980866963456    44.82377574   210.23603259
 O      3   1   2     2.408256630843   162.26526290    94.22084900
 H     23   3   1     0.978672570373   144.90876348    84.06692949
 H     23   3   1     0.993680028983    78.89053533   186.99951990
 O     16  15   1     2.640151510804   156.63677205   124.53840916
 H     26  16  15     0.984835011563    78.33757849    20.61951733
 H     26  16  15     0.956869897112   146.92021838   276.06541898
 O      5   4   1     2.630494250136   123.26150368   330.57170868
 H     29   5   4     0.948103369892   161.68913118   228.35262479
 H     29   5   4     0.950052630121    56.17910698   209.03706407
 O     20  13  10     2.954132698441    97.74307685    59.89019406
 H     32  20  13     0.971648084442    26.10354054   289.85861823
 H     32  20  13     0.965919251283   116.53355292   203.58300834
 O     28  26  16     1.811463496734   159.42776558   323.29709840
 H     35  28  26     0.963171843442   133.94042576   120.87158179
 H     35  28  26     0.938189746267   124.86876940   304.15295778
 O     27  26  16     2.635488569507   122.38039551   109.93828772
 H     38  27  26     0.995891560362   118.78654898   264.98427931
 H     38  27  26     0.975961064797    69.19720663   170.93187129
 O     40  38  27     1.876219603351   140.40490345   346.44611255
 H     41  40  38     0.979234394821   111.31049354   234.64446514
 H     41  40  38     0.956399498118   109.92097585   113.43359550
 O     15   1   2     2.975315109362   114.54037327   201.35984896
 H     44  15   1     0.990252493054    10.27097262   322.59913137
 H     44  15   1     0.926714627056   106.34171679   225.74678339
 O     21  20  13     2.003222404028   136.16331241   209.43794873
 H     47  21  20     0.986762382745   115.09305723   190.60344135
 H     47  21  20     0.962288937898   124.77276949   316.31068848
 O     23   3   1     2.717609243434    80.34096365   294.21870584
 H     50  23   3     0.940956959696   127.98746770    59.75737345
 H     50  23   3     0.962288937898    14.89953531    31.59395874
 O     34  32  20     2.050292662036   143.70614847   214.83423381
 H     53  34  32     0.982140519478    74.23205381   287.37954907
 H     53  34  32     0.984174781225    99.25995994    39.19834655
 O      6   4   1     2.720937338492   126.57970785   118.17945223
 H     56   6   4     0.958853482029   109.85694932   144.97115567
 H     56   6   4     0.979897953871    73.12879256    41.20232040
 O     14  13  10     2.192281916178   132.54371493   125.91452221
 H     59  14  13     0.940956959696   113.44680537   348.07958064
 H     59  14  13     0.978314877736    83.79276490    93.17097436
 O     24  23   3     1.867913274218   165.29524967   242.40392250
 H     62  24  23     0.965608616366   133.09118808   299.57174015
 H     62  24  23     0.956033472217   113.64418143    98.36350801
 O     18  17   5     2.806920020236    87.59352271   196.46969993
 H     65  18  17     0.986914383318    31.24474062    32.58394039
 H     65  18  17     0.948736001214    87.01663282   173.53567392
 O     43  41  40     1.792205345378   169.47030296   296.50389199
 H     68  43  41     0.940425435641   143.70343792   199.87103082
 H     68  43  41     0.957131129992   106.91174970   345.43104072
 O     50  23   3     2.840000000000    86.45517489   270.77780055
 H     71  50  23     0.967780966955    23.98348186   126.17000082
 H     71  50  23     0.960885008729    82.02949842     4.32428335
 O     73  71  50     1.754479979937   154.92754773   105.75591199
 H     74  73  71     0.980255068847   118.87841227   116.70406022
 H     74  73  71     0.908295106229   108.61559385     0.93913115
 O     11  10   7     3.221521379721   114.53563434   258.90557746
 H     77  11  10     0.979846926821   103.94481917   160.53457986
 H     77  11  10     0.977650244208    38.98084943   258.11432237
 O     26  16  15     2.851631112188    81.19376457   151.50096918
 H     80  26  16     0.964883412646     7.82058246   170.89499899
 H     80  26  16     0.967625960793    97.00260298    38.61327622
 O     54  53  34     2.073402999901   163.79836338    20.58982541
 H     83  54  53     0.955039266208   157.68605261   127.51907357
 H     83  54  53     0.938402898546    88.78372371   349.77401268
 O      2   1   3     3.095981266093   136.14677647   261.11141942
 H     86   2   1     0.968039255402   132.18277146   254.54229919
 H     86   2   1     1.008017856985    97.34361400    11.56714973
 O     32  20  13     2.779946042642   115.21280159    56.18282544
 H     89  32  20     0.981325634028     5.31569998    11.26210128
 H     89  32  20     0.945145491446   107.27171174    53.97105690
 O     47  21  20     2.777714888177    89.45631639   105.50374186
 H     92  47  21     1.003045362882    72.98276279   206.21000399
 H     92  47  21     0.961925153013    27.99978042   344.89439863
 O     19  17   5     1.909162119884   154.60155588   304.38700285
 H     95  19  17     0.941541289589   112.79721438   328.70597491
 H     95  19  17     1.007025322422   101.66732493   227.98147914
 O     69  68  43     1.827511969865   157.93831190   306.98084666
 H     98  69  68     0.946255779375   126.15769267    14.73172478
 H     98  69  68     0.980204060387   125.46726689   228.10757935
 Q     71  50  23     1.964713719604   125.61866546   181.95799959
 Q    101  71  50     1.505921644708   133.29377034    49.68446107
 Q    101  71  50     0.824378553821   159.77471253    49.66933751
 Q     92  47  21     5.136788880225   167.37053678   230.53165731
 Q    104  92  94     1.495894381298    42.65878050    93.55203324
 Q    105 104  92     0.827526434623    25.63975548   135.39098807
 Q     67  65  18     5.394710372207   158.18688328   250.69235425
 Q    107  67  65     1.476312974948    89.87841973    77.53432496
 Q    107  67  65     0.828613299435   106.43203362    99.29247398
 Q     97  95  19     4.131573550114   131.65470125   118.41715428
 Q    110  97  95     1.546738504079    62.40482155   275.10928266
 Q    110  97  95     0.837376856618    70.55386149   301.22752349
 Q     63  62  24     3.082547647645   126.57880841   276.00487109
 Q    113  63  62     1.535317556729   155.25116584   349.93374447
 Q    113  63  62     0.833606621855   135.55756856   324.63176473
 Q    113  63  62     3.744903203021    79.10095036    91.07011798
 Q    116 113  63     1.478817094843    46.17143218   111.71728730
 Q    117 116 113     0.832225930863    28.06462394    27.23834513
 Q     84  83  54     5.811273526517   167.99435515     0.70271115
 Q    119  84  83     1.515816611599    50.30755633   277.25170758
 Q    120 119  84     0.832466215531    25.03640651   223.46718693
 Q     60  59  14     5.305930644100   125.99422074   112.05560923
 Q    122  60  59     1.557080601639    92.18507225   237.16618389
 Q    122  60  59     0.842674314311    69.11147746   234.68786203
 Q    107  67  65     4.584212036981    54.05073175   339.45045697
 Q    125 107  67     1.554252231782   109.99229004   176.40166444
 Q    126 125 107     0.841724420461    23.88644278   359.49045875
 Q     91  89  32     3.644502709561    99.79154093   144.62304998
 Q    128  91  89     1.512018518405   122.97689799   167.64510379
 Q    128  91  89     0.825166649835    96.85605119   170.86430638
 Q     37  35  28     4.694358316107   131.00837087   271.84042665
 Q    131  37  35     1.473024100278    69.52078721   251.09920747
 Q    131  37  35     0.814923309275    44.54420541   262.85326669
 Q    110  97  95     2.884042302048    75.50067652   179.23463028
 Q    134 110  97     1.614682631355   138.64603109   292.23288396
 Q    135 134 110     0.857496355677    21.39154077   129.31431316
 Q     89  32  20     2.183254451501    85.19022722   285.12650745
 Q    137  89  32     1.601655393647   153.27593955   136.51978965
 Q    138 137  89     0.861800440937    22.44979995   158.19366839
 Q    131  37  35     4.439076480531    69.72684711     8.81664471
 Q    140 131  37     1.601749044014   115.38526707    62.62714738
 Q    141 140 131     0.837436564762    22.94871343    96.18329410
 Q     60  59  14     4.267868320368   104.00103813   178.36013293
 Q    143  60  59     1.521610988394    92.08706116   258.26828322
 Q    144 143  60     0.824621125124    24.78215342   294.39238439
 Q    117 116 113     4.247469835090   128.92484072   249.97304866
 Q    146 117 116     1.510430402236   134.84424363    38.45407773
 Q    147 146 117     0.821583836258    25.55987271   327.81569121
 Q     55  53  34     2.663400082601   153.40474243   178.86392860
 Q    149  55  53     1.437045580349    74.40887553   351.08469547
 Q    149  55  53     0.786447709641    49.94995258   339.75486150
 Q    135 134 110     3.504853777264   134.32702109    67.54731849
 Q    152 135 134     1.623607095328   108.72710846   167.03830223
 Q    152 135 134     0.876241975712    88.46625782   178.58240224
 Q    126 125 107     4.531324309736   103.22896166   199.27316571
 Q    155 126 125     1.580379701211    15.49888889   237.16367185
 Q    156 155 126     0.864522989862    24.13921560    82.62205422
 Q     97  95  19     2.101666005815   134.48003813   278.99051313
 Q    158  97  95     1.560448653433    93.49630256   187.17023364
 Q    158  97  95     0.844926032266    69.56480092   183.09580503
 Q    121 120 119     2.049609718947   110.89362420   106.88600043
 Q    161 121 120     1.458835151756   135.86894061   290.60814198
 Q    161 121 120     0.822800097229   163.23036995   305.07177198
 Q     46  44  15     4.545910249884   128.18949403   136.66629463
 Q    164  46  44     1.505456741325   110.27399444    98.33551223
 Q    165 164  46     0.814739222083    24.53570993   246.72898133
 Q    164  46  44     5.405635947786   103.76660461   202.63766749
 Q    167 164  46     1.504526503588    48.86055453   248.53200497
 Q    168 167 164     0.821827232452    26.01306781   162.32750492
 Q     39  38  27     3.080665512515   109.41438944   233.46384280
 Q    170  39  38     1.541719818904   146.21561855   321.38530569
 Q    171 170  39     0.831564790019    24.40354876   329.58169387
 Q     63  62  24     1.816617736344   156.26735594    34.83292636
 Q    173  63  62     1.561025304087    85.29919105   170.02838921
 Q    174 173  63     0.825227241431    24.17760482    71.67631533
 Q    103 101  71     4.214463192389   103.28195667   210.10576908
 Q    176 103 101     1.557979460712   156.09494925   121.73587468
 Q    177 176 103     0.846463230152    23.61885484   331.55029586
 Q    108 107  67     2.567800615313   110.48720092   276.09819174
 Q    179 108 107     1.600437440202    59.94850481   111.26828226
 Q    179 108 107     0.840178552452    39.41271432   129.02519271
 Q    144 143  60     2.745541840876   129.96886413   130.49419282
 Q    182 144 143     1.558236182355    61.03236213   155.79633956
 Q    183 182 144     0.863075894693    25.51635955     3.97655461
 Q     36  35  28     2.063589106387   134.22899708   228.89349012
 Q    185  36  35     1.527285173109    97.06787870   168.93993919
 Q    185  36  35     0.828613299435    78.43511536   187.86290224
 Q     22  20  13     3.738850090603   115.72663040   188.36481859
 Q    188  22  20     1.539382993280   114.09067561    68.35516080
 Q    188  22  20     0.819451035755   103.40710753    92.73428115
 Q    186 185  36     2.482861252668   165.28123902   224.20722935
 Q    191 186 187     1.566173681301    61.51468126   155.23665372
 Q    192 191 186     0.864118047491    25.50215028   345.70364632
 Q     80  26  16     2.070000000000   118.05792104   145.36837374
 Q    194  80  26     1.549870962371   163.28027097   171.12957827
 Q    195 194  80     0.836002392341    23.19099907    49.45068501
 Q    189 188  22     2.233808407183    91.24475762   263.11223436
 Q    197 189 188     1.403887459877   126.05865415    35.37878113
 Q    198 197 189     0.793032155716    28.58741262   192.69685342
 Q     56   6   4     3.092070503724   102.51061746   305.77940239
 Q    200  56   6     1.510231770292    22.94093088   178.24219715
 Q    201 200  56     0.832105762509    25.14332917   186.60603741
 Q    189 188  22     3.716248107971   135.10680609   155.51139491
 Q    203 189 188     1.522005256233    64.30045490   259.73314792
 Q    203 189 188     0.837914076741    60.41447148   230.91325461
 Q    155 126 125     2.276620302115   166.45795050    96.66864084
 Q    206 155 157     1.565790535161    63.07293975    36.23015569
 Q    207 206 155     0.839642781187    24.18602880    53.60909124
 Q     54  53  34     4.152709958569   115.35442567   194.46603967
 Q    209  54  53     1.506519166821    87.32479521    36.34330734
 Q    209  54  53     0.829337084665   100.07697913    60.56689988
 Q    210 209  54     4.440090089176   125.09312602    57.93881342
 Q    212 210 209     1.587734234688    68.95629519    85.17594584
 Q    212 210 209     0.846463230152    67.31617442   109.70055667
 Q    107  67  65     2.282411005932    41.98888836   282.64635663
 Q    215 107  67     1.587198790322    74.00551029   131.11883852
 Q    216 215 107     0.865909926032    23.97442017    47.64457848
 Q    212 210 209     3.084752826403   132.50751475    39.74071232
 Q    218 212 210     1.629386387570   110.42175051   339.62844871
 Q    219 218 212     0.855277732669    22.15346650     0.72909582
 Q    212 210 209     2.571322616865   147.31442118   283.03934512
 Q    221 212 210     1.546867803014    53.35839959    33.64028981
 Q    222 221 212     0.837675354777    23.42244632   308.59469333
 Q    176 103 101     2.684380747957    52.50992160   270.44155673
 Q    224 176 103     1.484486443185    71.21374824   327.92170924
 Q    225 224 176     0.817924201867    25.29278556   271.05111705
 Q    109 107  67     2.315901552312   105.22049607    51.27543182
 Q    227 109 107     1.572513910908   103.64633766   207.94988960
 Q    228 227 109     0.847702778101    24.41701117   135.14445811
 Q     77  11  10     1.719592975096   126.99251478   273.15299672
 Q    230  77  11     1.502198389029   153.31333211   286.17592623
 Q    230  77  11     0.821888070238   174.24923384     5.98356626
 Q    164  46  44     2.534186259926    61.78798702   223.58477289
 Q    233 164  46     1.538635759366    64.10445922   143.15865960
 Q    233 164  46     0.833666600027    41.45060040   134.68100442
 Q    115 113  63     1.828168482389    86.13216196    69.53151506
 Q    236 115 113     1.606331223627   134.84236257    40.99282554
 Q    236 115 113     0.872811548961   158.90358080    41.22887659
 Q     67  65  18     3.073727378933    94.97121079   119.50876601
 Q    239  67  65     1.578036754959   126.46090679   142.02577775
 Q    239  67  65     0.850470458041   111.95593245   122.94591312
 Q    231 230  77     3.691192219324   135.72742497    67.91371375
 Q    242 231 230     1.516509149329    87.23430562   205.97200425
 Q    242 231 230     0.835822947759    90.00185713   231.62109866
 Q     61  59  14     2.381638091734   156.18485050   207.50671979
 Q    245  61  59     1.533981746958    87.30154186   153.46498124
 Q    245  61  59     0.825893455598    63.71987919   153.66963963
 Q    224 176 103     2.183071231087    64.12764033    82.13966882
 Q    248 224 176     1.576451711915    72.14845127    99.54377681
 Q    248 224 176     0.845813218152    80.12715135   122.97114493
 Q    210 209  54     2.044749373395   106.50977251   314.22674926
 Q    251 210 209     1.423692382504    96.31491256    31.49362884
 Q    252 251 210     0.792527602043    26.89202833   218.49796770
 Q     80  26  16     1.702791825209    98.54625552   287.06606011
 Q    254  80  26     1.573372174662   127.14372484    88.60019527
 Q    255 254  80     0.862148479092    25.06875107   153.52596848
 Q    198 197 189     3.243747832369   154.60705070   313.90990485
 Q    257 198 197     1.539253065613   134.71108033   151.78359155
 Q    258 257 198     0.835284382710    25.11076841   224.72816220
 Q    102 101  71     4.122098979889   150.38243444   310.32038916
 Q    260 102 101     1.556534612529    56.82208312    40.81009638
 Q    260 102 101     0.840238061504    52.29688659    11.59330436
 Q    133 131  37     1.975904856009   129.45758340   333.66112045
 Q    263 133 131     1.552095357895   142.13780939   331.65065678
 Q    264 263 133     0.847643793111    24.98559741   203.15112325
 Q    219 218 212     4.160576883078   131.31490851    24.90642113
 Q    266 219 218     1.457600768386   104.56227337   312.32501191
 Q    266 219 218     0.813265024454   118.94528458   338.70632470
 Q     65  18  17     1.878962479668    81.38092545   263.63672685
 Q    269  65  18     1.505390314835   151.31388015   304.72243376
 Q    270 269  65     0.821888070238    25.53598756   194.96301796
 Q     42  41  40     3.869134270092   146.36276813   284.02633322
 Q    272  42  41     1.693428475017   110.20066090   180.03712136
 Q    273 272  42     0.892524509467    20.26173465   153.05036477
 Q    112 110  97     2.196201265822   113.38730172   137.23951521
 Q    275 112 110     1.633829856503   140.93736944   240.16153385
 Q    276 275 112     0.871148666991    21.20941317   187.01903411
 Q    185  36  35     2.569085440385    98.42988491    30.47540544
 Q    278 185  36     1.727946758439    52.12553115   263.88634158
 Q    279 278 185     0.883289307079    17.74011004   308.77615853
 Q    277 276 275     2.136749868375   105.59442149   170.50121959
 Q    281 277 276     1.668682114724   127.05222474    23.21582722
 Q    282 281 277     0.874985714169    21.01046420   190.37777601
 Q    101  71  50     2.954352720986    84.38527880   141.11949969
 Q    284 101  71     1.587482283366   135.94917805   113.53895213
 Q    284 101  71     0.862612311528   122.98682905    88.22497120
 Q    152 135 134     2.705900959015    88.33232570    83.39884601
 Q    287 152 135     1.578606980854   123.66698687    95.32618880
 Q    288 287 152     0.860987804792    25.00184762   281.84337296
 Q    221 212 210     2.555797331558   106.59926354   172.36039453
 Q    290 221 212     1.528201557387    78.13128340   168.48626207
 Q    291 290 221     0.833186653758    25.70215556   341.83274630
 Q     39  38  27     4.202760997249   155.57809933   147.51650954
 Q    293  39  38     1.432270924092   161.58336418    63.70201646
 Q    293  39  38     0.812219182241   147.05999255   125.80654298
 Q    280 279 278     2.008880285134   125.31726939   217.21315271
 Q    296 280 279     1.603153143028   139.82652952   135.74745808
 Q    296 280 279     0.854692927314   160.25232922   121.52667419
 Q     86   2   1     1.964942747258    75.52498267   156.72051670
 Q    299  86   2     1.581644713581   123.53687222   135.16662805
 Q    300 299  86     0.858487041253    23.66915315   143.27945748
 Q     39  38  27     3.245704854111    88.50201404   162.75594266
 Q    302  39  38     1.517695621658    53.22447917   120.86321512
 Q    302  39  38     0.830903123114    66.20250100   147.65944609
 Q    294 293  39     2.536631624813   169.09190232    24.51341709
 Q    305 294 295     1.410602708065    73.49094602   172.95933940
 Q    305 294 295     0.771751255263    49.19876112   187.24915005
 Q    149  55  53     2.267245024253   137.51252054   179.12196353
 Q    308 149  55     1.559038165024    87.35368217   295.90842292
 Q    309 308 149     0.835822947759    24.07800695   322.35050055
 Q    166 165 164     1.971750491315   111.06478163   106.75319438
 Q    311 166 165     1.580632784678   164.46813630   115.32250788
 Q    312 311 166     0.835104783845    24.76487791   265.31545555
 Q     55  53  34     2.413731550939   110.52241829   244.30413178
 Q    314  55  53     1.643502357771    84.95134923    42.04985554
 Q    314  55  53     0.890000000000    88.73567931    19.69998185
 Q    273 272  42     3.190250773842   101.42882126    13.19711743
 Q    317 273 272     1.630245380303    60.83034979   209.98626252
 Q    317 273 272     0.874128137060    79.24701645   223.80021873
 Q    141 140 131     3.270382240656    85.29803642   198.61081336
 Q    320 141 140     1.559903843190    96.94665883   347.17603310
 Q    321 320 141     0.846817571854    24.09064461   121.51585720
 Q    170  39  38     2.314584195919    64.20712032   115.42218741
 Q    323 170  39     1.629140877886    79.27539115    64.47204597
 Q    324 323 170     0.863712915268    23.60235708   355.03531604
 Q     42  41  40     2.411327435252   132.08207967     5.60700812
 Q    326  42  41     1.521380951636    64.72906490   159.49573760
 Q    327 326  42     0.830060238778    24.87299252    64.54558303
 Q     87  86   2     2.324349371330   135.73820037   339.58918339
 Q    329  87  86     1.577181029559    77.16440034   238.34800509
 Q    329  87  86     0.848174510346    58.92109686   222.34588351
 Q    198 197 189     2.767128475514   137.00828861   176.57037349
 Q    332 198 197     1.511720873707    61.82547484    95.46777720
 Q    333 332 198     0.819084855189    24.32526044   210.46738286
 Q     68  43  41     1.878589896704    99.87833549   105.50275152
 Q    335  68  43     1.544053107895   157.65825243    95.25390800
 Q    335  68  43     0.829276793357   178.74953737   232.87074814
 Q    275 112 110     2.961688707478    86.28365304   115.06201269
 Q    338 275 112     1.467957765060    82.91293464   310.73814049
 Q    339 338 275     0.805543294926    27.88508359   281.33174051
 Q    234 233 164     2.804104135014   138.69345572    98.64394394
 Q    341 234 233     1.563681553258    64.45472281   133.96634083
 Q    341 234 233     0.837436564762    46.48435881   147.98076661
 Q    133 131  37     2.014968982392   109.28448899    70.00727862
 Q    344 133 131     1.571177902085   157.87242445   134.90981818
 Q    344 133 131     0.846935652810   158.42653756    60.38497862
 Q    295 293  39     3.989423517252   120.92636670   338.33782390
 Q    347 295 293     1.547320264199   114.78320792    93.61116502
 Q    347 295 293     0.847171765346    93.67618997    81.14505740
 Q    295 293  39     2.585884761547    94.58242405   128.39464649
 Q    350 295 293     1.439166425400    66.90819875   167.90384986
 Q    351 350 295     0.806225774830    27.37058846   182.14442946
 Q    152 135 134     2.013181561608   116.69860871    19.36508589
 Q    353 152 135     1.514397569993    63.13505233   248.36722325
 Q    354 353 152     0.810308583195    25.22628715    83.94115893
 Q    231 230  77     2.095662186518   144.23080454   147.49461388
 Q    356 231 230     1.603402631905   110.76485611   105.87195637
 Q    357 356 231     0.850940655980    22.89631070    38.47639815
 Q    338 275 112     2.369873414341   121.15284660    95.68143026
 Q    359 338 275     1.578892016574    87.78986352    29.07591518
 Q    359 338 275     0.855160803592    71.77872250    11.38137320
 Q    136 135 134     2.055456153753   100.12007789   172.91231601
 Q    362 136 135     1.609627286051   150.72983937     8.72177472
 Q    362 136 135     0.862148479092   170.49902133   326.27916056
 Q    142 141 140     2.755612454610   105.77864398   249.63921608
 Q    365 142 141     1.482767682410   121.74711612   285.38352836
 Q    365 142 141     0.814616474177   135.82572576   257.48208468
 Q    139 138 137     2.052535017972    79.47535694   235.04095286
 Q    368 139 138     1.515453727436   145.90000793   116.20923147
 Q    369 368 139     0.839166252896    26.09359834   154.98668351
 Q     93  92  47     3.972883084109    95.27985521   264.63536739
 Q    371  93  92     1.512117720285    15.57399141   331.32485406
 Q    372 371  93     0.809320702812    26.01425711   148.67103483
 Q    350 295 293     2.310714175315   109.84443483   331.98374347
 Q    374 350 295     1.538635759366    73.85051189    61.54280605
 Q    374 350 295     0.845221864365    54.86497067    42.91034754
 Q     65  18  17     1.769830500359   146.22609202    15.37783618
 Q    377  65  18     1.474686407342   152.91415006   317.62243602
 Q    378 377  65     0.810123447383    26.00760315   215.52963307
 Q    379 378 377     3.454649041509    99.08267262   213.29617683
 Q    380 379 378     1.645873628199    90.63585851    47.13415263
 Q    381 380 379     0.870459648691    21.70402151   116.99226998
 Q    267 266 219     2.663700433607   118.33184129   210.68581432
 Q    383 267 266     1.614713596896   117.89217502   103.61043294
 Q    383 267 266     0.863307592924   103.25338981   119.93425660
 Q    272  42  41     2.416443667872    40.43248414    13.01639194
 Q    386 272  42     1.610620998249   101.79859377   212.54929343
 Q    386 272  42     0.848881617188    89.15642935   195.08582207
 Q    329  87  86     2.843518946657   107.69039754   344.23029498
 Q    389 329  87     1.536847422485   163.20278404   329.51956790
 Q    389 329  87     0.832406150866   144.25972466   295.15147137
 Q    342 341 234     2.429876540074   137.37906292   229.87977610
 Q    392 342 341     1.449551654823    88.24615458    88.85138054
 Q    392 342 341     0.819817052762    59.79810339    84.41838582
 Q    385 383 267     2.265060705588    83.44581049   292.36402249
 Q    395 385 383     1.488119618848   112.05905578   311.98871748
 Q    395 385 383     0.832826512546   117.68356087   282.08932061
 Q    159 158  97     2.053168283410    99.39503115   305.88506819
 Q    398 159 158     1.483981131956   145.77320478   255.07552810
 Q    399 398 159     0.818168686763    26.71932840   229.76428915
 Q    130 128  91     2.154994199528   110.40546452   327.24765384
 Q    401 130 128     1.461984952043   142.38917403   167.89192388
 Q    402 401 130     0.799374755668    27.51341518   201.74679308
 Q    186 185  36     3.056288598938   123.88733976    81.90900905
 Q    404 186 185     1.611521020651    42.99687631   359.16860828
 Q    404 186 185     0.864638652849    63.86080250   350.29169735
 Q    180 179 108     2.555503864212   132.23052516   209.86838542
 Q    407 180 179     1.540551849176    62.66971504   218.41094832
 Q    407 180 179     0.843563868359    38.34142951   205.84566128
 Q    228 227 109     2.287203532701   119.37781181   275.42744420
 Q    410 228 227     1.561985915429    73.17133623   143.24544232
 Q    411 410 228     0.828371897157    23.56530451    25.52298063
 Q     49  47  21     2.213887982713   157.44153867   263.58719348
 Q    413  49  47     1.560544776673    74.92936328   193.37777778
 Q    413  49  47     0.838212383588    51.88189507   192.35263643
 Q    257 198 197     2.553938135508    78.19938559   305.98403599
 Q    416 257 198     1.454200811442    79.96426134    43.33621049
 Q    417 416 257     0.809320702812    27.53542490   315.21192679
 Q    112 110  97     1.982952344359   102.64872175    46.47361281
 Q    419 112 110     1.543534904043   104.02191871   182.69092594
 Q    420 419 112     0.847466813510    26.06064851   182.54012326
 Q    385 383 267     2.208596839625    82.62043408    96.28946147
 Q    422 385 383     1.532905737480   127.21459590   199.42078796
 Q    423 422 385     0.832406150866    25.38491948   154.69802506
 Q     64  62  24     2.049390153192   148.04592016   325.45327365
 Q    425  64  62     1.608664041993    87.57312213   175.45993292
 Q    425  64  62     0.853053339481    69.31256125   162.01154303
 Q     92  47  21     2.034748141663   149.65043450    47.99648695
 Q    428  92  47     1.543275736866   165.92472078   294.88364847
 Q    429 428  92     0.842080756222    25.15643096   172.31152798
 Q    396 395 385     2.623223208193   105.22433644   201.17119463
 Q    431 396 395     1.508442905781    82.11996321   135.87572427
 Q    431 396 395     0.821340367935   105.25781986   146.20463380
 Q    134 110  97     2.350319127268    53.09471836   187.65725570
 Q    434 134 110     1.550290295396    67.38378402    79.58026461
 Q    434 134 110     0.842436941260    51.04658999    59.66117492
 Q    202 201 200     1.982145302444   112.96022378   179.57761272
 Q    437 202 201     1.604649494438   161.57484774    54.51624167
 Q    438 437 202     0.852173691216    21.70375294   162.93168585
 Q    286 284 101     1.912929690292   132.13360161   288.86353248
 Q    440 286 284     1.515519712838   149.09226220   348.91101953
 Q    441 440 286     0.838212383588    26.03729219   161.13840651
 Q    408 407 180     2.409834019181   158.43477062   141.82398847
 Q    443 408 407     1.462908062730    57.75742263    74.78175922
 Q    444 443 408     0.826619622317    29.14140099   330.77556555
 Q    402 401 130     2.697369088575   142.40465507    40.71953523
 Q    446 402 401     1.597341541437    74.30986814   352.66508758
 Q    446 402 401     0.860523096727    51.69682651   348.32515813
 Q    241 239  67     1.947434209415    98.91972139   274.43711878
 Q    449 241 239     1.565535052306   135.22073757    38.98873244
 Q    450 449 241     0.846463230152    24.36949547   196.25532441
 Q    369 368 139     2.028324431643    99.83602962   194.37091087
 Q    452 369 368     1.486640507991    95.18297147   132.99680953
 Q    453 452 369     0.843148859929    28.22687583   134.75034192
 Q    134 110  97     3.818703968626   108.03009911   119.68162098
 Q    455 134 110     1.567450158697    61.56854291   264.41231503
 Q    455 134 110     0.853580693315    37.30008905   264.10002438
 Q    444 443 408     2.441741182026   128.98845487   123.09616412
 Q    458 444 443     1.539188097667    54.90263930    40.27228811
 Q    459 458 444     0.839225833730    24.72588866    86.34637016
 Q    184 183 182     2.205198403772   118.07082383   116.56209536
 Q    461 184 183     1.486135929180   144.89816470   106.72657050
 Q    462 461 184     0.827768083463    27.59862036   201.42294511
 Q    167 164  46     2.145996272131   119.69854612   112.12242921
 Q    464 167 164     1.521216618368    84.83299646   332.65278304
 Q    465 464 167     0.840178552452    26.55117922   325.98849395
 Q    326  42  41     2.313676727635   141.73990834     4.40815047
 Q    467 326  42     1.551805400171    73.43377879   303.56013711
 Q    468 467 326     0.847584804017    24.50629514    53.80945689
 Q    304 302  39     2.095065631430   103.69705154    55.51217113
 Q    470 304 302     1.555827753962   151.52733831   279.11743269
 Q    471 470 304     0.817435012707    24.14757736   266.65283073
 Q     44  15   1     2.142895237757   113.18738495   336.41960791
 Q    473  44  15     1.521840990380   135.24954923   115.58997541
 Q    474 473  44     0.823225364041    26.25190325   172.62998284
 Q    207 206 155     2.047095503390    74.30114693   167.33334811
 Q    476 207 206     1.720494115073   121.65566185    78.38534856
 Q    476 207 206     0.904986187740   141.78634393    79.30227431
 Q    266 219 218     2.571478174125    41.58198206   177.87932141
 Q    479 266 219     1.617219836633    63.18209126   270.31451962
 Q    479 266 219     0.868907359849    43.46867331   255.35066965
 Q     71  50  23     1.865314986805    91.39751890   284.49222466
 Q    482  71  50     1.496596137908   123.46308646   332.23958994
 Q    482  71  50     0.828552955459   149.09640378   315.81956013
 Q    157 156 155     1.874833325925   105.30751035   124.30051043
 Q    485 157 156     1.477227132164   113.81038419   181.80559316
 Q    486 485 157     0.827888881433    27.33685493   181.93659444
 Q    238 236 115     2.544189458354    93.67672200    89.52754466
 Q    488 238 236     1.534600925322    96.75882098   195.74111265
 Q    489 488 238     0.826861536172    24.60346563   205.07161991
 Q    324 323 170     2.104875293218   115.58736828   156.62256401
 Q    491 324 323     1.500866416441    72.09964840   146.37713132
 Q    491 324 323     0.828552955459    77.82522747   119.44629828
 Q    127 126 125     1.976107284537    89.74509677   233.84041089
 Q    494 127 126     1.526957759730   153.06062958    83.18439535
 Q    495 494 127     0.846167832052    27.04257082   188.87873844
 Q    189 188  22     2.151673767094   149.90007601   308.92320020
 Q    497 189 188     1.433108509500    61.35312556   204.45994133
 Q    498 497 189     0.782432105681    26.63697133    67.55105583
 Q    416 257 198     2.313201245028   101.77705235   205.78191104
 Q    500 416 257     1.521249486442    75.60384650   196.65279555
 Q    500 416 257     0.836241591886    57.44905264   177.99168105
 Q    500 416 257     2.893872837566   143.39212398    11.53769625
 Q    503 500 416     1.559935896119    61.64312577   298.90523072
 Q    503 500 416     0.856270985144    43.53471149   274.63314897
 Q    153 152 135     2.580561954304   122.97817259   171.69463081
 Q    506 153 152     1.510926867853    63.36434454   168.07976397
 Q    507 506 153     0.813080561814    24.63374031    27.44821519
 Q    301 300 299     2.118749631268    80.54497340   120.79537207
 Q    509 301 300     1.426534261769   101.10209284   131.26537825
 Q    510 509 301     0.807093550959    29.50819226   196.18114716
 Q    222 221 212     2.624385642393   152.05433274    56.04241798
 Q    512 222 221     1.551450933804    54.07353708    25.81025505
 Q    513 512 222     0.832466215531    24.25739525    37.94177997
 Q    281 277 276     2.469838051371    94.96994341   138.34092411
 Q    515 281 277     1.631502375113    78.83734212    58.17755224
 Q    516 515 281     0.861742420912    22.23380832   209.29031195
 Q    484 482  71     2.317067111674   102.20292976   302.07309699
 Q    518 484 482     1.462361104516   145.54002566   276.95736500
 Q    518 484 482     0.817924201867   154.05652330   330.29942182
 Q    158  97  95     2.258362238437    69.55795049   272.33955053
 Q    521 158  97     1.587797216272   157.41385639   212.01451810
 Q    522 521 158     0.860464990572    24.03358241   218.75048902
 Q    156 155 126     2.400604090641   100.76772144   292.41770661
 Q    524 156 155     1.510033112220    73.70847212   114.05029847
 Q    524 156 155     0.836779540859    58.02318076   137.28107518
 Q    356 231 230     2.295277760969   126.46188235   300.66067534
 Q    527 356 231     1.487212157024    94.99137695     0.36246793
 Q    528 527 356     0.815230028888    26.66225379   323.44304187
 Q    463 462 461     2.070893526959   117.97814716   234.80992530
 Q    530 463 462     1.674365551485   152.78585114   115.42974829
 Q    530 463 462     0.870689382042   168.49886210   165.87161075
 Q     50  23   3     1.885629868240   111.09317498   186.72578363
 Q    533  50  23     1.522202351857   142.24594524   313.83586722
 Q    534 533  50     0.837735041645    26.88233921   163.25878026
 Q    122  60  59     2.187189978031   127.15092489    82.64279274
 Q    536 122  60     1.478039241698    86.56489522   248.68453536
 Q    536 122  60     0.813203541556    63.98567545   264.71307419
 Q    377  65  18     2.026968179326    82.77133113   128.71461142
 Q    539 377  65     1.605428291765   100.18996988   208.25859534
 Q    540 539 377     0.877496438739    24.60911264   147.42068674
 Q    488 238 236     2.464731222669    90.75473801    93.53835018
 Q    542 488 238     1.606051057719   121.03935135   100.23697408
 Q    543 542 488     0.867755725997    23.67158363   119.07353340
 Q    451 450 449     1.939819579239    88.01412266   279.54031875
 Q    545 451 450     1.491643389018   135.97368403   244.12227604
 Q    545 451 450     0.817190308313   160.61107852   230.26287862
 Q    211 209  54     1.877924386124    82.82588295    47.07207092
 Q    548 211 209     1.587072777159   142.90888395   332.76783994
 Q    548 211 209     0.858020978765   160.04940860   299.37478137
 Q    145 144 143     1.948563573507    91.08405943   128.05914985
 Q    551 145 144     1.465469208138   143.06834984    50.03902520
 Q    551 145 144     0.808826310156   162.79189146    96.50376857
 Q     67  65  18     2.065768622087   162.54279371   171.55126703
 Q    554  67  65     1.544991909364   102.59953912   343.01239339
 Q    555 554  67     0.818413098624    25.32751163   125.19785056
 Q    333 332 198     3.260751447136   115.48791902   282.58868946
 Q    557 333 332     1.541752249877    42.73216895   111.51608818
 Q    558 557 333     0.841546195999    24.57809645    81.71588684
 Q    413  49  47     2.768447218207    96.93933859   287.23787011
 Q    560 413  49     1.603402631905   141.04102150   109.18545071
 Q    560 413  49     0.845221864365   139.54097912    75.25335970
 Q    373 372 371     1.913818173182    91.85729584   266.81016104
 Q    563 373 372     1.561889880881   112.29668120    58.47857714
 Q    563 373 372     0.856504524215   136.54931504    45.87909440
 Q    454 453 452     2.173683509621   130.89301561   173.58535395
 Q    566 454 453     1.519144496090   129.49282911   330.52339021
 Q    566 454 453     0.840773453434   148.71279981   359.58893439
 Q    469 468 467     1.977194982798   112.18519824   117.10851515
 Q    569 469 468     1.517102501481   152.69571593   113.08435564
 Q    570 569 469     0.835703296631    25.15567984   155.93743015
 Q     59  14  13     1.873846311734   144.02750318   165.32228255
 Q    572  59  14     1.475059320841   145.56911311   347.48600530
 Q    572  59  14     0.804860236314   168.88614169   304.10153986
 Q    178 177 176     1.968273354999   104.66520449   235.08362277
 Q    575 178 177     1.687275911047   166.04487544    56.39702969
 Q    575 178 177     0.889775252522   171.15626048   291.47602012
 Q    448 446 402     2.096282423721   100.87706244    65.98180665
 Q    578 448 446     1.451240848378   109.10666125    94.26903924
 Q    579 578 448     0.807527089329    27.34101331   170.99865325
 Q    406 404 186     2.035042997089   102.21191969   264.93802701
 Q    581 406 404     1.524237514300   148.52493030   335.94877700
 Q    581 406 404     0.842970936628   159.81277334   277.59804039
 Q    165 164  46     2.334394996568    85.50541651   127.58212476
 Q    584 165 164     1.499966666296    87.43995297   290.55188774
 Q    584 165 164     0.820792300159   107.46023529   276.34886287
 Q    317 273 272     2.224432511901    75.72772615    76.51059696
 Q    587 317 273     1.475703222196    95.19455437   235.27271331
 Q    588 587 317     0.810000000000    24.74099297    18.26563377
 Q     98  69  68     2.113101985234    89.83976172   120.95739083
 Q    590  98  69     1.530392106618   146.03792683   205.16793054
 Q    590  98  69     0.818413098624   169.06677574   249.74506530
 Q    372 371  93     2.453833735199    93.85403719   337.50672262
 Q    593 372 371     1.581992414647   114.72538579   201.21271436
 Q    594 593 372     0.855862138431    23.17628064   313.17206629
 Q    219 218 212     2.621793279418   123.28750964   178.61877969
 Q    596 219 218     1.593769117532    79.30996492   150.34820628
 Q    596 219 218     0.858487041253    57.59474938   143.70003633
 Q    456 455 134     1.976183189889   146.18565701   220.50943471
 Q    599 456 455     1.490670989857    98.78678150   267.11628374
 Q    599 456 455     0.826196102629    87.87291581   241.84418787
 Q    271 270 269     1.920156243643   137.77280046   237.48481305
 Q    602 271 270     1.568884954355   134.76748131   210.92667456
 Q    602 271 270     0.852525659438   158.76153913   201.61086389
 Q    517 516 515     1.967384049951    97.83447948   135.58925819
 Q    605 517 516     1.536359332969   144.94134192   236.69611036
 Q    605 517 516     0.846758525201   167.26215996   193.80556298
 Q    141 140 131     2.358834457947   103.52780096   348.14372478
 Q    608 141 140     1.558268269586   100.14124898   349.74050687
 Q    608 141 140     0.840832920383   115.44337803     6.53760586
 Q    314  55  53     2.473802740721   149.04422033   164.60133480
 Q    611 314  55     1.481823201330   139.24197979   258.12706174
 Q    611 314  55     0.817129120764   121.66679339   283.14370153
 Q    596 219 218     2.504615738991   133.75870879   277.73927172
 Q    614 596 219     1.552481883952    67.08493285   192.30381355
 Q    614 596 219     0.836062198643    61.28736526   166.81785115
 Q    258 257 198     2.308311070891   117.02602389    39.11880076
 Q    617 258 257     1.569777054234    75.87957459   163.47338107
 Q    617 258 257     0.830541991714    53.81034054   176.31919593
 Q    392 342 341     2.346785034893   133.60437015   251.21308459
 Q    620 392 342     1.591508718167    92.06988740   163.09714874
 Q    620 392 342     0.857321409974    74.47251424   149.01440443
 Q    343 341 234     1.904625947529   110.37801775   114.33892014
 Q    623 343 341     1.631257183892   143.14400293   243.82799412
 Q    623 343 341     0.868619594529   158.79691405   214.08572189
 Q    458 444 443     2.321745033375   117.27122423   283.04003638
 Q    626 458 444     1.609068053253    60.95920410   202.73180999
 Q    627 626 458     0.856387762640    21.60216371    72.31663477
 Q    163 161 121     2.474934342563   130.32924948   190.87659728
 Q    629 163 161     1.546350542406   164.56030436   308.09431048
 Q    629 163 161     0.835822947759   161.37741025    42.48023155
 Q    349 347 295     2.226858774148   128.77241188    12.41258723
 Q    632 349 347     1.485664834342   104.66555268   355.97031517
 Q    632 349 347     0.827224274305   130.72716254     0.50315531
 Q    409 407 180     1.907485255513    95.51344969   261.52039696
 Q    635 409 407     1.442983021383   146.25396444   226.23617230
 Q    636 635 409     0.809567785920    28.36893766   146.41023734
 Q    486 485 157     2.478810198462   148.81681342   312.40514800
 Q    638 486 485     1.513604968279    76.84326645   139.69415334
 Q    638 486 485     0.810617048920    58.81352543   121.03795853
 Q     53  34  32     1.784656829757   124.88241568   190.04705439
 Q    641  53  34     1.567450158697   175.81449609   158.46962486
 Q    642 641  53     0.850470458041    23.64030311   171.36241816
 Q    223 222 221     2.078725571113   112.17750248   214.06109879
 Q    644 223 222     1.548709139897   127.74017857   172.77042909
 Q    644 223 222     0.837197706638   147.90310370   153.92129318
 Q    478 476 207     1.948358283273   116.81441320   123.95688601
 Q    647 478 476     1.500299970006   141.38179428    21.31696830
 Q    647 478 476     0.821948903521   165.15521402    39.01404483

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.127012475912     0.00000000     0.00000000
 H      1   2   0     2.042128679819   105.58052402     0.00000000
 C      1   2   3     2.875738514821   113.09569856   231.84127865
 H      4   1   2     1.958854051068   110.14627866    70.07716576
 H      4   1   2     2.034683143297   112.07938389   176.24661511
 C      4   1   2     3.003773040423   110.13581872   303.54358295
 H      7   4   1     2.061967464286   103.88797503    44.26415879
 H      7   4   1     2.104055395768   118.30934467   292.14372024
 C      7   4   1     2.826514869505   115.23488066   155.35038793
 H     10   7   4     2.057025705738   110.92933126   332.97174106
 H     10   7   4     2.046321249529   107.46124068   214.65053177
 O     10   7   4     2.774424320174   109.87604652    95.98340224
 H     13  10   7     1.849036910972   105.04102759   178.40710847
 O      1   2   3     2.767723113647   105.99658519   108.43937183
 H     15   1   2     1.843814998281   107.10867028   295.79338821
 O      5   4   1     4.986800725976   113.98391622   100.05305583
 H     17   5   4     1.891992446309   139.80673442    91.28814250
 H     17   5   4     1.884427472205    62.02503514   177.52521770
 O     13  10   7     5.033238642466    99.42714932    87.55840382
 H     20  13  10     1.788164275658   158.17616605   184.14040837
 H     20  13  10     1.853569934743    44.82377574   210.23603259
 O      3   1   2     4.550945492493   162.26526290    94.22084900
 H     23   3   1     1.849423132785   144.90876348    84.06692949
 H     23   3   1     1.877783119525    78.89053533   186.99951990
 O     16  15   1     4.989163307478   156.63677205   124.53840916
 H     26  16  15     1.861068458951    78.33757849    20.61951733
 H     26  16  15     1.808222051336   146.92021838   276.06541898
 O      5   4   1     4.970913729612   123.26150368   330.57170868
 H     29   5   4     1.791655715743   161.68913118   228.35262479
 H     29   5   4     1.795339283740    56.17910698   209.03706407
 O     20  13  10     5.582501763316    97.74307685    59.89019406
 H     32  20  13     1.836148778145    26.10354054   289.85861823
 H     32  20  13     1.825322852408   116.53355292   203.58300834
 O     28  26  16     3.423169910423   159.42776558   323.29709840
 H     35  28  26     1.820131004010   133.94042576   120.87158179
 H     35  28  26     1.772921682097   124.86876940   304.15295778
 O     27  26  16     4.980351625447   122.38039551   109.93828772
 H     38  27  26     1.881962308167   118.78654898   264.98427931
 H     38  27  26     1.844299129837    69.19720663   170.93187129
 O     40  38  27     3.545541217428   140.40490345   346.44611255
 H     41  40  38     1.850484827127   111.31049354   234.64446514
 H     41  40  38     1.807333126062   109.92097585   113.43359550
 O     15   1   2     5.622530718813   114.54037327   201.35984896
 H     44  15   1     1.871306015305    10.27097262   322.59913137
 H     44  15   1     1.751236849435   106.34171679   225.74678339
 O     21  20  13     3.785541728948   136.16331241   209.43794873
 H     47  21  20     1.864710662643   115.09305723   190.60344135
 H     47  21  20     1.818462554328   124.77276949   316.31068848
 O     23   3   1     5.135537209104    80.34096365   294.21870584
 H     50  23   3     1.778150957632   127.98746770    59.75737345
 H     50  23   3     1.818462554328    14.89953531    31.59395874
 O     34  32  20     3.874491625637   143.70614847   214.83423381
 H     53  34  32     1.855976606840    74.23205381   287.37954907
 H     53  34  32     1.859820804428    99.25995994    39.19834655
 O      6   4   1     5.141826397310   126.57970785   118.17945223
 H     56   6   4     1.811970483592   109.85694932   144.97115567
 H     56   6   4     1.851738772005    73.12879256    41.20232040
 O     14  13  10     4.142812429924   132.54371493   125.91452221
 H     59  14  13     1.778150957632   113.44680537   348.07958064
 H     59  14  13     1.848747191662    83.79276490    93.17097436
 O     24  23   3     3.529844530188   165.29524967   242.40392250
 H     62  24  23     1.824735837486   133.09118808   299.57174015
 H     62  24  23     1.806641437353   113.64418143    98.36350801
 O     18  17   5     5.304310118066    87.59352271   196.46969993
 H     65  18  17     1.864997902099    31.24474062    32.58394039
 H     65  18  17     1.792851215687    87.01663282   173.53567392
 O     43  41  40     3.386777278513   169.47030296   296.50389199
 H     68  43  41     1.777146522735   143.70343792   199.87103082
 H     68  43  41     1.808715709936   106.91174970   345.43104072
 O     50  23   3     5.366822220336    86.45517489   270.77780055
 H     71  50  23     1.828840985166    23.98348186   126.17000082
 H     71  50  23     1.815809512688    82.02949842     4.32428335
 O     73  71  50     3.315486669529   154.92754773   105.75591199
 H     74  73  71     1.852413621509   118.87841227   116.70406022
 H     74  73  71     1.716428999554   108.61559385     0.93913115
 O     11  10   7     6.087793142245   114.53563434   258.90557746
 H     77  11  10     1.851642344856   103.94481917   160.53457986
 H     77  11  10     1.847491216314    38.98084943   258.11432237
 O     26  16  15     5.388801837005    81.19376457   151.50096918
 H     80  26  16     1.823365401065     7.82058246   170.89499899
 H     80  26  16     1.828548065971    97.00260298    38.61327622
 O     54  53  34     3.918163835064   163.79836338    20.58982541
 H     83  54  53     1.804762660275   157.68605261   127.51907357
 H     83  54  53     1.773324481530    88.78372371   349.77401268
 O      2   1   3     5.850556708667   136.14677647   261.11141942
 H     86   2   1     1.829329079596   132.18277146   254.54229919
 H     86   2   1     1.904877687803    97.34361400    11.56714973
 O     32  20  13     5.253336687671   115.21280159    56.18282544
 H     89  32  20     1.854436696509     5.31569998    11.26210128
 H     89  32  20     1.786066135543   107.27171174    53.97105690
 O     47  21  20     5.249120416770    89.45631639   105.50374186
 H     92  47  21     1.895481035748    72.98276279   206.21000399
 H     92  47  21     1.817775100526    27.99978042   344.89439863
 O     19  17   5     3.607793551837   154.60155588   304.38700285
 H     95  19  17     1.779255181101   112.79721438   328.70597491
 H     95  19  17     1.903002069302   101.66732493   227.98147914
 O     69  68  43     3.453497129508   157.93831190   306.98084666
 H     98  69  68     1.788164275658   126.15769267    14.73172478
 H     98  69  68     1.852317229490   125.46726689   228.10757935
 Q     71  50  23     3.712770861609   125.61866546   181.95799959
 Q    101  71  50     2.845779487642   133.29377034    49.68446107
 Q    101  71  50     1.557849697400   159.77471253    49.66933751
 Q     92  47  21     9.707124191397   167.37053678   230.53165731
 Q    104  92  94     2.826830705925    42.65878050    93.55203324
 Q    105 104  92     1.563798330018    25.63975548   135.39098807
 Q     67  65  18    10.194525175296   158.18688328   250.69235425
 Q    107  67  65     2.789827210606    89.87841973    77.53432496
 Q    107  67  65     1.565852206856   106.43203362    99.29247398
 Q     97  95  19     7.807542511868   131.65470125   118.41715428
 Q    110  97  95     2.922912173500    62.40482155   275.10928266
 Q    110  97  95     1.582412929892    70.55386149   301.22752349
 Q     63  62  24     5.825170848812   126.57880841   276.00487109
 Q    113  63  62     2.901329710819   155.25116584   349.93374447
 Q    113  63  62     1.575288218729   135.55756856   324.63176473
 Q    113  63  62     7.076841451755    79.10095036    91.07011798
 Q    116 113  63     2.794559311414    46.17143218   111.71728730
 Q    117 116 113     1.572679090878    28.06462394    27.23834513
 Q     84  83  54    10.981715454424   167.99435515     0.70271115
 Q    119  84  83     2.864478265171    50.30755633   277.25170758
 Q    120 119  84     1.573133163095    25.03640651   223.46718693
 Q     60  59  14    10.026755802929   125.99422074   112.05560923
 Q    122  60  59     2.942455905539    92.18507225   237.16618389
 Q    122  60  59     1.592423674138    69.11147746   234.68786203
 Q    107  67  65     8.662905289719    54.05073175   339.45045697
 Q    125 107  67     2.937111061104   109.99229004   176.40166444
 Q    126 125 107     1.590628634904    23.88644278   359.49045875
 Q     91  89  32     6.887112015405    99.79154093   144.62304998
 Q    128  91  89     2.857300909203   122.97689799   167.64510379
 Q    128  91  89     1.559338983034    96.85605119   170.86430638
 Q     37  35  28     8.871051591937   131.00837087   271.84042665
 Q    131  37  35     2.783612138191    69.52078721   251.09920747
 Q    131  37  35     1.539981874679    44.54420541   262.85326669
 Q    110  97  95     5.450050109514    75.50067652   179.23463028
 Q    134 110  97     3.051307966461   138.64603109   292.23288396
 Q    135 134 110     1.620433273066    21.39154077   129.31431316
 Q     89  32  20     4.125752994002    85.19022722   285.12650745
 Q    137  89  32     3.026690054912   153.27593955   136.51978965
 Q    138 137  89     1.628566815464    22.44979995   158.19366839
 Q    131  37  35     8.388638835734    69.72684711     8.81664471
 Q    140 131  37     3.026867028457   115.38526707    62.62714738
 Q    141 140 131     1.582525761932    22.94871343    96.18329410
 Q     60  59  14     8.065102301134   104.00103813   178.36013293
 Q    143  60  59     2.875428050429    92.08706116   258.26828322
 Q    144 143  60     1.558308090729    24.78215342   294.39238439
 Q    117 116 113     8.026554750412   128.92484072   249.97304866
 Q    146 117 116     2.854299804575   134.84424363    38.45407773
 Q    147 146 117     1.552568446584    25.55987271   327.81569121
 Q     55  53  34     5.033096741179   153.40474243   178.86392860
 Q    149  55  53     2.715622588821    74.40887553   351.08469547
 Q    149  55  53     1.486170789872    49.94995258   339.75486150
 Q    135 134 110     6.623213778468   134.32702109    67.54731849
 Q    152 135 134     3.068172759262   108.72710846   167.03830223
 Q    152 135 134     1.655857361142    88.46625782   178.58240224
 Q    126 125 107     8.562961969380   103.22896166   199.27316571
 Q    155 126 125     2.986484822897    15.49888889   237.16367185
 Q    156 155 126     1.633711687318    24.13921560    82.62205422
 Q     97  95  19     3.971573175963   134.48003813   278.99051313
 Q    158  97  95     2.948820601034    93.49630256   187.17023364
 Q    158  97  95     1.596678804403    69.56480092   183.09580503
 Q    121 120 119     3.873201050232   110.89362420   106.88600043
 Q    161 121 120     2.756798911357   135.86894061   290.60814198
 Q    161 121 120     1.554866846727   163.23036995   305.07177198
 Q     46  44  15     8.590525401666   128.18949403   136.66629463
 Q    164  46  44     2.844900947569   110.27399444    98.33551223
 Q    165 164  46     1.539634000300    24.53570993   246.72898133
 Q    164  46  44    10.215171520996   103.76660461   202.63766749
 Q    167 164  46     2.843143053008    48.86055453   248.53200497
 Q    168 167 164     1.553028398733    26.01306781   162.32750492
 Q     39  38  27     5.821614128870   109.41438944   233.46384280
 Q    170  39  38     2.913428232966   146.21561855   321.38530569
 Q    171 170  39     1.571429715748    24.40354876   329.58169387
 Q     63  62  24     3.432910011714   156.26735594    34.83292636
 Q    173  63  62     2.949910312846    85.29919105   170.02838921
 Q    174 173  63     1.559453484556    24.17760482    71.67631533
 Q    103 101  71     7.964181235106   103.28195667   210.10576908
 Q    176 103 101     2.944154503020   156.09494925   121.73587468
 Q    177 176 103     1.599583687422    23.61885484   331.55029586
 Q    108 107  67     4.852439929455   110.48720092   276.09819174
 Q    179 108 107     3.024388456456    59.94850481   111.26828226
 Q    179 108 107     1.587707367728    39.41271432   129.02519271
 Q    144 143  60     5.188322168477   129.96886413   130.49419282
 Q    182 144 143     2.944639636618    61.03236213   155.79633956
 Q    183 182 144     1.630977073759    25.51635955     3.97655461
 Q     36  35  28     3.899618264015   134.22899708   228.89349012
 Q    185  36  35     2.886150705575    97.06787870   168.93993919
 Q    185  36  35     1.565852206856    78.43511536   187.86290224
 Q     22  20  13     7.065402727026   115.72663040   188.36481859
 Q    188  22  20     2.909012272515   114.09067561    68.35516080
 Q    188  22  20     1.548538037735   103.40710753    92.73428115
 Q    186 185  36     4.691927796067   165.28123902   224.20722935
 Q    191 186 187     2.959639335814    61.51468126   155.23665372
 Q    192 191 186     1.632946457137    25.50215028   345.70364632
 Q     80  26  16     3.911733097217   118.05792104   145.36837374
 Q    194  80  26     2.928831661798   163.28027097   171.12957827
 Q    195 194  80     1.579815568828    23.19099907    49.45068501
 Q    189 188  22     4.221286125226    91.24475762   263.11223436
 Q    197 189 188     2.652962822014   126.05865415    35.37878113
 Q    198 197 189     1.498613589697    28.58741262   192.69685342
 Q     56   6   4     5.843166438814   102.51061746   305.77940239
 Q    200  56   6     2.853924444599    22.94093088   178.24219715
 Q    201 200  56     1.572452005599    25.14332917   186.60603741
 Q    189 188  22     7.022691169769   135.10680609   155.51139491
 Q    203 189 188     2.876173108668    64.30045490   259.73314792
 Q    203 189 188     1.583428128797    60.41447148   230.91325461
 Q    155 126 125     4.302188881922   166.45795050    96.66864084
 Q    206 155 157     2.958915294540    63.07293975    36.23015569
 Q    207 206 155     1.586694906768    24.18602880    53.60909124
 Q     54  53  34     7.847484535303   115.35442567   194.46603967
 Q    209  54  53     2.846908640796    87.32479521    36.34330734
 Q    209  54  53     1.567219962721   100.07697913    60.56689988
 Q    210 209  54     8.390554278481   125.09312602    57.93881342
 Q    212 210 209     3.000382877011    68.95629519    85.17594584
 Q    212 210 209     1.599583687422    67.31617442   109.70055667
 Q    107  67  65     4.313131726259    41.98888836   282.64635663
 Q    215 107  67     2.999371033800    74.00551029   131.11883852
 Q    216 215 107     1.636332616844    23.97442017    47.64457848
 Q    212 210 209     5.829338032741   132.50751475    39.74071232
 Q    218 212 210     3.079094038847   110.42175051   339.62844871
 Q    219 218 212     1.616240683186    22.15346650     0.72909582
 Q    212 210 209     4.859095547832   147.31442118   283.03934512
 Q    221 212 210     2.923156513076    53.35839959    33.64028981
 Q    222 221 212     1.582977009663    23.42244632   308.59469333
 Q    176 103 101     5.072744452809    52.50992160   270.44155673
 Q    224 176 103     2.805272827138    71.21374824   327.92170924
 Q    225 224 176     1.545652739835    25.29278556   271.05111705
 Q    109 107  67     4.376419686992   105.22049607    51.27543182
 Q    227 109 107     2.971620633398   103.64633766   207.94988960
 Q    228 227 109     1.601926093575    24.41701117   135.14445811
 Q     77  11  10     3.249559784747   126.99251478   273.15299672
 Q    230  77  11     2.838743554082   153.31333211   286.17592623
 Q    230  77  11     1.553143365487   174.24923384     5.98356626
 Q    164  46  44     4.788918003607    61.78798702   223.58477289
 Q    233 164  46     2.907600205060    64.10445922   143.15865960
 Q    233 164  46     1.575401561048    41.45060040   134.68100442
 Q    115 113  63     3.454737758381    86.13216196    69.53151506
 Q    236 115 113     3.035526093022   134.84236257    40.99282554
 Q    236 115 113     1.649374794060   158.90358080    41.22887659
 Q     67  65  18     5.808502956518    94.97121079   119.50876601
 Q    239  67  65     2.982057296133   126.46090679   142.02577775
 Q    239  67  65     1.607156250688   111.95593245   122.94591312
 Q    231 230  77     6.975342402184   135.72742497    67.91371375
 Q    242 231 230     2.865786971819    87.23430562   205.97200425
 Q    242 231 230     1.579476467711    90.00185713   231.62109866
 Q     61  59  14     4.500643743493   156.18485050   207.50671979
 Q    245  61  59     2.898805396185    87.30154186   153.46498124
 Q    245  61  59     1.560712446879    63.71987919   153.66963963
 Q    224 176 103     4.125406757597    64.12764033    82.13966882
 Q    248 224 176     2.979061998871    72.14845127    99.54377681
 Q    248 224 176     1.598355342757    80.12715135   122.97114493
 Q    210 209  54     3.864016328224   106.50977251   314.22674926
 Q    251 210 209     2.690388701882    96.31491256    31.49362884
 Q    252 251 210     1.497660121435    26.89202833   218.49796770
 Q     80  26  16     3.217810212726    98.54625552   287.06606011
 Q    254  80  26     2.973242516843   127.14372484    88.60019527
 Q    255 254  80     1.629224512260    25.06875107   153.52596848
 Q    198 197 189     6.129795050679   154.60705070   313.90990485
 Q    257 198 197     2.908766744808   134.71108033   151.78359155
 Q    258 257 198     1.578458727264    25.11076841   224.72816220
 Q    102 101  71     7.789638168906   150.38243444   310.32038916
 Q    260 102 101     2.941424135649    56.82208312    40.81009638
 Q    260 102 101     1.587819823539    52.29688659    11.59330436
 Q    133 131  37     3.733919044542   129.45758340   333.66112045
 Q    263 133 131     2.933035160153   142.13780939   331.65065678
 Q    264 263 133     1.601814628098    24.98559741   203.15112325
 Q    219 218 212     7.862350868140   131.31490851    24.90642113
 Q    266 219 218     2.754466264843   104.56227337   312.32501191
 Q    266 219 218     1.536848170515   118.94528458   338.70632470
 Q     65  18  17     3.550724502486    81.38092545   263.63672685
 Q    269  65  18     2.844775419696   151.31388015   304.72243376
 Q    270 269  65     1.553143365487    25.53598756   194.96301796
 Q     42  41  40     7.311604145843   146.36276813   284.02633322
 Q    272  42  41     3.200116045167   110.20066090   180.03712136
 Q    273 272  42     1.686626890706    20.26173465   153.05036477
 Q    112 110  97     4.150218927376   113.38730172   137.23951521
 Q    275 112 110     3.087490978214   140.93736944   240.16153385
 Q    276 275 112     1.646232402543    21.20941317   187.01903411
 Q    185  36  35     4.854867896973    98.42988491    30.47540544
 Q    278 185  36     3.265346147447    52.12553115   263.88634158
 Q    279 278 185     1.669174887400    17.74011004   308.77615853
 Q    277 276 275     4.037872067921   105.59442149   170.50121959
 Q    281 277 276     3.153352201401   127.05222474    23.21582722
 Q    282 281 277     1.653483370873    21.01046420   190.37777601
 Q    101  71  50     5.582917545669    84.38527880   141.11949969
 Q    284 101  71     2.999906758013   135.94917805   113.53895213
 Q    284 101  71     1.630101028537   122.98682905    88.22497120
 Q    152 135 134     5.113411758054    88.33232570    83.39884601
 Q    287 152 135     2.983134866910   123.66698687    95.32618880
 Q    288 287 152     1.627031155702    25.00184762   281.84337296
 Q    221 212 210     4.829757010452   106.59926354   172.36039453
 Q    290 221 212     2.887882420893    78.13128340   168.48626207
 Q    291 290 221     1.574494594040    25.70215556   341.83274630
 Q     39  38  27     7.942067291127   155.57809933   147.51650954
 Q    293  39  38     2.706599796113   161.58336418    63.70201646
 Q    293  39  38     1.534871815153   147.05999255   125.80654298
 Q    280 279 278     3.796233574737   125.31726939   217.21315271
 Q    296 280 279     3.029520391058   139.82652952   135.74745808
 Q    296 280 279     1.615135561222   160.25232922   121.52667419
 Q     86   2   1     3.713203661152    75.52498267   156.72051670
 Q    299  86   2     2.988875349833   123.53687222   135.16662805
 Q    300 299  86     1.622305397489    23.66915315   143.27945748
 Q     39  38  27     6.133493285809    88.50201404   162.75594266
 Q    302  39  38     2.868029079585    53.22447917   120.86321512
 Q    302  39  38     1.570179346505    66.20250100   147.65944609
 Q    294 293  39     4.793539073540   169.09190232    24.51341709
 Q    305 294 295     2.665652802010    73.49094602   172.95933940
 Q    305 294 295     1.458398515957    49.19876112   187.24915005
 Q    149  55  53     4.284472174334   137.51252054   179.12196353
 Q    308 149  55     2.946155164226    87.35368217   295.90842292
 Q    309 308 149     1.579476467711    24.07800695   322.35050055
 Q    166 165 164     3.726068433010   111.06478163   106.75319438
 Q    311 166 165     2.986963081339   164.46813630   115.32250788
 Q    312 311 166     1.578119334594    24.76487791   265.31545555
 Q     55  53  34     4.561291592080   110.52241829   244.30413178
 Q    314  55  53     3.105769356642    84.95134923    42.04985554
 Q    314  55  53     1.681856259190    88.73567931    19.69998185
 Q    273 272  42     6.028700261092   101.42882126    13.19711743
 Q    317 273 272     3.080717299863    60.83034979   209.98626252
 Q    317 273 272     1.651862784998    79.24701645   223.80021873
 Q    141 140 131     6.180126788080    85.29803642   198.61081336
 Q    320 141 140     2.947791058881    96.94665883   347.17603310
 Q    321 320 141     1.600253296195    24.09064461   121.51585720
 Q    170  39  38     4.373930244190    64.20712032   115.42218741
 Q    323 170  39     3.078630092781    79.27539115    64.47204597
 Q    324 323 170     1.632180868186    23.60235708   355.03531604
 Q     42  41  40     4.556748471837   132.08207967     5.60700812
 Q    326  42  41     2.874993343956    64.72906490   159.49573760
 Q    327 326  42     1.568586525947    24.87299252    64.54558303
 Q     87  86   2     4.392383751365   135.73820037   339.58918339
 Q    329  87  86     2.980440209482    77.16440034   238.34800509
 Q    329  87  86     1.602817538326    58.92109686   222.34588351
 Q    198 197 189     5.229114996096   137.00828861   176.57037349
 Q    332 198 197     2.856738442237    61.82547484    95.46777720
 Q    333 332 198     1.547846056750    24.32526044   210.46738286
 Q     68  43  41     3.550020422723    99.87833549   105.50275152
 Q    335  68  43     2.917837510151   157.65825243    95.25390800
 Q    335  68  43     1.567106028661   178.74953737   232.87074814
 Q    275 112 110     5.596780551060    86.28365304   115.06201269
 Q    338 275 112     2.774038152127    82.91293464   310.73814049
 Q    339 338 275     1.522256216426    27.88508359   281.33174051
 Q    234 233 164     5.298988866172   138.69345572    98.64394394
 Q    341 234 233     2.954929896323    64.45472281   133.96634083
 Q    341 234 233     1.582525761932    46.48435881   147.98076661
 Q    133 131  37     3.807739545066   109.28448899    70.00727862
 Q    344 133 131     2.969095942609   157.87242445   134.90981818
 Q    344 133 131     1.600476436864   158.42653756    60.38497862
 Q    295 293  39     7.538917879830   120.92636670   338.33782390
 Q    347 295 293     2.924011540802   114.78320792    93.61116502
 Q    347 295 293     1.600922624895    93.67618997    81.14505740
 Q    295 293  39     4.886614013204    94.58242405   128.39464649
 Q    350 295 293     2.719630405141    66.90819875   167.90384986
 Q    351 350 295     1.523545916537    27.37058846   182.14442946
 Q    152 135 134     3.804361809300   116.69860871    19.36508589
 Q    353 152 135     2.861796665162    63.13505233   248.36722325
 Q    354 353 152     1.531261306205    25.22628715    83.94115893
 Q    231 230  77     3.960227601733   144.23080454   147.49461388
 Q    356 231 230     3.029991856709   110.76485611   105.87195637
 Q    357 356 231     1.608044796022    22.89631070    38.47639815
 Q    338 275 112     4.478411725165   121.15284660    95.68143026
 Q    359 338 275     2.983673506359    87.78986352    29.07591518
 Q    359 338 275     1.616019719253    71.77872250    11.38137320
 Q    136 135 134     3.884249210876   100.12007789   172.91231601
 Q    362 136 135     3.041754748323   150.72983937     8.72177472
 Q    362 136 135     1.629224512260   170.49902133   326.27916056
 Q    142 141 140     5.207352870435   105.77864398   249.63921608
 Q    365 142 141     2.802024839984   121.74711612   285.38352836
 Q    365 142 141     1.539402040374   135.82572576   257.48208468
 Q    139 138 137     3.878729064250    79.47535694   235.04095286
 Q    368 139 138     2.863792513484   145.90000793   116.20923147
 Q    369 368 139     1.585794398803    26.09359834   154.98668351
 Q     93  92  47     7.507660991055    95.27985521   264.63536739
 Q    371  93  92     2.857488373588    15.57399141   331.32485406
 Q    372 371  93     1.529394482827    26.01425711   148.67103483
 Q    350 295 293     4.366616965114   109.84443483   331.98374347
 Q    374 350 295     2.907600205060    73.85051189    61.54280605
 Q    374 350 295     1.597237846051    54.86497067    42.91034754
 Q     65  18  17     3.344494949139   146.22609202    15.37783618
 Q    377  65  18     2.786753443293   152.91415006   317.62243602
 Q    378 377  65     1.530911450222    26.00760315   215.52963307
 Q    379 378 377     6.528340577266    99.08267262   213.29617683
 Q    380 379 378     3.110250408339    90.63585851    47.13415263
 Q    381 380 379     1.644930346656    21.70402151   116.99226998
 Q    267 266 219     5.033664322325   118.33184129   210.68581432
 Q    383 267 266     3.051366482852   117.89217502   103.61043294
 Q    383 267 266     1.631414919961   103.25338981   119.93425660
 Q    272  42  41     4.566416750327    40.43248414    13.01639194
 Q    386 272  42     3.043632592233   101.79859377   212.54929343
 Q    386 272  42     1.604153776606    89.15642935   195.08582207
 Q    329  87  86     5.373472065799   107.69039754   344.23029498
 Q    389 329  87     2.904220738120   163.20278404   329.51956790
 Q    389 329  87     1.573019657329   144.25972466   295.15147137
 Q    342 341 234     4.591801199979   137.37906292   229.87977610
 Q    392 342 341     2.739255644588    88.24615458    88.85138054
 Q    392 342 341     1.549229709639    59.79810339    84.41838582
 Q    385 383 267     4.280344410268    83.44581049   292.36402249
 Q    395 385 383     2.812138534138   112.05905578   311.98871748
 Q    395 385 383     1.573814025781   117.68356087   282.08932061
 Q    159 158  97     3.879925762498    99.39503115   305.88506819
 Q    398 159 158     2.804317927302   145.77320478   255.07552810
 Q    399 398 159     1.546114749333    26.71932840   229.76428915
 Q    130 128  91     4.072348857297   110.40546452   327.24765384
 Q    401 130 128     2.762751171275   142.38917403   167.89192388
 Q    402 401 130     1.510599366584    27.51341518   201.74679308
 Q    186 185  36     5.775548438219   123.88733976    81.90900905
 Q    404 186 185     3.045333388088    42.99687631   359.16860828
 Q    404 186 185     1.633930258687    63.86080250   350.29169735
 Q    180 179 108     4.829202437537   132.23052516   209.86838542
 Q    407 180 179     2.911221090049    62.66971504   218.41094832
 Q    407 180 179     1.594104687669    38.34142951   205.84566128
 Q    228 227 109     4.322188289342   119.37781181   275.42744420
 Q    410 228 227     2.951725605204    73.17133623   143.24544232
 Q    411 410 228     1.565396022664    23.56530451    25.52298063
 Q     49  47  21     4.183641978507   157.44153867   263.58719348
 Q    413  49  47     2.949002247632    74.92936328   193.37777778
 Q    413  49  47     1.583991847042    51.88189507   192.35263643
 Q    257 198 197     4.826243639087    78.19938559   305.98403599
 Q    416 257 198     2.748041277352    79.96426134    43.33621049
 Q    417 416 257     1.529394482827    27.53542490   315.21192679
 Q    112 110  97     3.747236867456   102.64872175    46.47361281
 Q    419 112 110     2.916858246790   104.02191871   182.69092594
 Q    420 419 112     1.601480185120    26.06064851   182.54012326
 Q    385 383 267     4.173643167135    82.62043408    96.28946147
 Q    422 385 383     2.896772032954   127.21459590   199.42078796
 Q    423 422 385     1.573019657329    25.38491948   154.69802506
 Q     64  62  24     3.872786131088   148.04592016   325.45327365
 Q    425  64  62     3.039934480853    87.57312213   175.45993292
 Q    425  64  62     1.612037189246    69.31256125   162.01154303
 Q     92  47  21     3.845116739248   149.65043450    47.99648695
 Q    428  92  47     2.916368491803   165.92472078   294.88364847
 Q    429 428  92     1.591302011906    25.15643096   172.31152798
 Q    396 395 385     4.957173451630   105.22433644   201.17119463
 Q    431 396 395     2.850543980582    82.11996321   135.87572427
 Q    431 396 395     1.552108358132   105.25781986   146.20463380
 Q    134 110  97     4.441459477853    53.09471836   187.65725570
 Q    434 134 110     2.929624086375    67.38378402    79.58026461
 Q    434 134 110     1.591975104080    51.04658999    59.66117492
 Q    202 201 200     3.745711779257   112.96022378   179.57761272
 Q    437 202 201     3.032348085423   161.57484774    54.51624167
 Q    438 437 202     1.610374894930    21.70375294   162.93168585
 Q    286 284 101     3.614913228098   132.13360161   288.86353248
 Q    440 286 284     2.863917207822   149.09226220   348.91101953
 Q    441 440 286     1.583991847042    26.03729219   161.13840651
 Q    408 407 180     4.553926324458   158.43477062   141.82398847
 Q    443 408 407     2.764495597665    57.75742263    74.78175922
 Q    444 443 408     1.562084703105    29.14140099   330.77556555
 Q    402 401 130     5.097288859512   142.40465507    40.71953523
 Q    446 402 401     3.018538055651    74.30986814   352.66508758
 Q    446 402 401     1.626152984727    51.69682651   348.32515813
 Q    241 239  67     3.680117319624    98.91972139   274.43711878
 Q    449 241 239     2.958432501913   135.22073757    38.98873244
 Q    450 449 241     1.599583687422    24.36949547   196.25532441
 Q    369 368 139     3.832977686547    99.83602962   194.37091087
 Q    452 369 368     2.809343419697    95.18297147   132.99680953
 Q    453 452 369     1.593320435394    28.22687583   134.75034192
 Q    134 110  97     7.216304687221   108.03009911   119.68162098
 Q    455 134 110     2.962051528509    61.56854291   264.41231503
 Q    455 134 110     1.613033743568    37.30008905   264.10002438
 Q    444 443 408     4.614222123946   128.98845487   123.09616412
 Q    458 444 443     2.908643973182    54.90263930    40.27228811
 Q    459 458 444     1.585906990262    24.72588866    86.34637016
 Q    184 183 182     4.167221054090   118.07082383   116.56209536
 Q    461 184 183     2.808389903931   144.89816470   106.72657050
 Q    462 461 184     1.564254980146    27.59862036   201.42294511
 Q    167 164  46     4.055345238743   119.69854612   112.12242921
 Q    464 167 164     2.874682799086    84.83299646   332.65278304
 Q    465 464 167     1.587707367728    26.55117922   325.98849395
 Q    326  42  41     4.372215377657   141.73990834     4.40815047
 Q    467 326  42     2.932487219463    73.43377879   303.56013711
 Q    468 467 326     1.601703154865    24.50629514    53.80945689
 Q    304 302  39     3.959100275994   103.69705154    55.51217113
 Q    470 304 302     2.940088366543   151.52733831   279.11743269
 Q    471 470 304     1.544728306295    24.14757736   266.65283073
 Q     44  15   1     4.049485133044   113.18738495   336.41960791
 Q    473  44  15     2.875862691193   135.24954923   115.58997541
 Q    474 473  44     1.555670484535    26.25190325   172.62998284
 Q    207 206 155     3.868449871389    74.30114693   167.33334811
 Q    476 207 206     3.251262692511   121.65566185    78.38534856
 Q    476 207 206     1.710176049810   141.78634393    79.30227431
 Q    266 219 218     4.859389508452    41.58198206   177.87932141
 Q    479 266 219     3.056102589582    63.18209126   270.31451962
 Q    479 266 219     1.641996945863    43.46867331   255.35066965
 Q     71  50  23     3.524934478561    91.39751890   284.49222466
 Q    482  71  50     2.828156833730   123.46308646   332.23958994
 Q    482  71  50     1.565738173269   149.09640378   315.81956013
 Q    157 156 155     3.542921532747   105.30751035   124.30051043
 Q    485 157 156     2.791554717387   113.81038419   181.80559316
 Q    486 485 157     1.564483255226    27.33685493   181.93659444
 Q    238 236 115     4.807821309099    93.67672200    89.52754466
 Q    488 238 236     2.899975473721    96.75882098   195.74111265
 Q    489 488 238     1.562541854038    24.60346563   205.07161991
 Q    324 323 170     3.977637850239   115.58736828   156.62256401
 Q    491 324 323     2.836226490673    72.09964840   146.37713132
 Q    491 324 323     1.565738173269    77.82522747   119.44629828
 Q    127 126 125     3.734301579022    89.74509677   233.84041089
 Q    494 127 126     2.885531983956   153.06062958    83.18439535
 Q    495 494 127     1.599025465913    27.04257082   188.87873844
 Q    189 188  22     4.066074149350   149.90007601   308.92320020
 Q    497 189 188     2.708182603146    61.35312556   204.45994133
 Q    498 497 189     1.478582398124    26.63697133    67.55105583
 Q    416 257 198     4.371316845749   101.77705235   205.78191104
 Q    500 416 257     2.874744910744    75.60384650   196.65279555
 Q    500 416 257     1.580267590459    57.44905264   177.99168105
 Q    500 416 257     5.468627129393   143.39212398    11.53769625
 Q    503 500 416     2.947851630138    61.64312577   298.90523072
 Q    503 500 416     1.618117658346    43.53471149   274.63314897
 Q    153 152 135     4.876555365251   122.97817259   171.69463081
 Q    506 153 152     2.855237988626    63.36434454   168.07976397
 Q    507 506 153     1.536499586644    24.63374031    27.44821519
 Q    301 300 299     4.003856549444    80.54497340   120.79537207
 Q    509 301 300     2.695759075398   101.10209284   131.26537825
 Q    510 509 301     1.525185775767    29.50819226   196.18114716
 Q    222 221 212     4.959370133918   152.05433274    56.04241798
 Q    512 222 221     2.931817375105    54.07353708    25.81025505
 Q    513 512 222     1.573133163095    24.25739525    37.94177997
 Q    281 277 276     4.667317512229    94.96994341   138.34092411
 Q    515 281 277     3.083092675806    78.83734212    58.17755224
 Q    516 515 281     1.628457173507    22.23380832   209.29031195
 Q    484 482  71     4.378622274979   102.20292976   302.07309699
 Q    518 484 482     2.763461996433   145.54002566   276.95736500
 Q    518 484 482     1.545652739835   154.05652330   330.29942182
 Q    158  97  95     4.267686141836    69.55795049   272.33955053
 Q    521 158  97     3.000501894956   157.41385639   212.01451810
 Q    522 521 158     1.626043180008    24.03358241   218.75048902
 Q    156 155 126     4.536484287282   100.76772144   292.41770661
 Q    524 156 155     2.853549035248    73.70847212   114.05029847
 Q    524 156 155     1.581284166692    58.02318076   137.28107518
 Q    356 231 230     4.337446369512   126.46188235   300.66067534
 Q    527 356 231     2.810423679814    94.99137695     0.36246793
 Q    528 527 356     1.540561490746    26.66225379   323.44304187
 Q    463 462 461     3.913421618462   117.97814716   234.80992530
 Q    530 463 462     3.164092340379   152.78585114   115.42974829
 Q    530 463 462     1.645364479772   168.49886210   165.87161075
 Q     50  23   3     3.563324040916   111.09317498   186.72578363
 Q    533  50  23     2.876545565421   142.24594524   313.83586722
 Q    534 533  50     1.583089801498    26.88233921   163.25878026
 Q    122  60  59     4.133190061336   127.15092489    82.64279274
 Q    536 122  60     2.793089381998    86.56489522   248.68453536
 Q    536 122  60     1.536731984677    63.98567545   264.71307419
 Q    377  65  18     3.830414741099    82.77133113   128.71461142
 Q    539 377  65     3.033819799085   100.18996988   208.25859534
 Q    540 539 377     1.658227952708    24.60911264   147.42068674
 Q    488 238 236     4.657667004570    90.75473801    93.53835018
 Q    542 488 238     3.034996656183   121.03935135   100.23697408
 Q    543 542 488     1.639820673276    23.67158363   119.07353340
 Q    451 450 449     3.665727753981    88.01412266   279.54031875
 Q    545 451 450     2.818797494717   135.97368403   244.12227604
 Q    545 451 450     1.544265882005   160.61107852   230.26287862
 Q    211 209  54     3.548762789987    82.82588295    47.07207092
 Q    548 211 209     2.999132903433   142.90888395   332.76783994
 Q    548 211 209     1.621424667024   160.04940860   299.37478137
 Q    145 144 143     3.682251508464    91.08405943   128.05914985
 Q    551 145 144     2.769335461075   143.06834984    50.03902520
 Q    551 145 144     1.528460216104   162.79189146    96.50376857
 Q     67  65  18     3.903736951793   162.54279371   171.55126703
 Q    554  67  65     2.919611587822   102.59953912   343.01239339
 Q    555 554  67     1.546576620814    25.32751163   125.19785056
 Q    333 332 198     6.161927225875   115.48791902   282.58868946
 Q    557 333 332     2.913489518624    42.73216895   111.51608818
 Q    558 557 333     1.590291839481    24.57809645    81.71588684
 Q    413  49  47     5.231607058628    96.93933859   287.23787011
 Q    560 413  49     3.029991856709   141.04102150   109.18545071
 Q    560 413  49     1.597237846051   139.54097912    75.25335970
 Q    373 372 371     3.616592217435    91.85729584   266.81016104
 Q    563 373 372     2.951544126209   112.29668120    58.47857714
 Q    563 373 372     1.618558983230   136.54931504    45.87909440
 Q    454 453 452     4.107666535005   130.89301561   173.58535395
 Q    566 454 453     2.870767055464   129.49282911   330.52339021
 Q    566 454 453     1.588831567662   148.71279981   359.58893439
 Q    469 468 467     3.736357030851   112.18519824   117.10851515
 Q    569 469 468     2.866908244886   152.69571593   113.08435564
 Q    570 569 469     1.579250359848    25.15567984   155.93743015
 Q     59  14  13     3.541056346236   144.02750318   165.32228255
 Q    572  59  14     2.787458147677   145.56911311   347.48600530
 Q    572  59  14     1.520965422717   168.88614169   304.10153986
 Q    178 177 176     3.719497597643   104.66520449   235.08362277
 Q    575 178 177     3.188489384242   166.04487544    56.39702969
 Q    575 178 177     1.681431548007   171.15626048   291.47602012
 Q    448 446 402     3.961399680185   100.87706244    65.98180665
 Q    578 448 446     2.742447757793   109.10666125    94.26903924
 Q    579 578 448     1.526005044554    27.34101331   170.99865325
 Q    406 404 186     3.845673935252   102.21191969   264.93802701
 Q    581 406 404     2.880391465076   148.52493030   335.94877700
 Q    581 406 404     1.592984209083   159.81277334   277.59804039
 Q    165 164  46     4.411367231909    85.50541651   127.58212476
 Q    584 165 164     2.834526209311    87.43995297   290.55188774
 Q    584 165 164     1.551072660131   107.46023529   276.34886287
 Q    317 273 272     4.203568250882    75.72772615    76.51059696
 Q    587 317 273     2.788674944896    95.19455437   235.27271331
 Q    588 587 317     1.530678168476    24.74099297    18.26563377
 Q     98  69  68     3.993184045138    89.83976172   120.95739083
 Q    590  98  69     2.892021959024   146.03792683   205.16793054
 Q    590  98  69     1.546576620814   169.06677574   249.74506530
 Q    372 371  93     4.637073737703    93.85403719   337.50672262
 Q    593 372 371     2.989532409623   114.72538579   201.21271436
 Q    594 593 372     1.617345050027    23.17628064   313.17206629
 Q    219 218 212     4.954471277855   123.28750964   178.61877969
 Q    596 219 218     3.011787152838    79.30996492   150.34820628
 Q    596 219 218     1.622305397489    57.59474938   143.70003633
 Q    456 455 134     3.734445019349   146.18565701   220.50943471
 Q    599 456 455     2.816959926610    98.78678150   267.11628374
 Q    599 456 455     1.561284366883    87.87291581   241.84418787
 Q    271 270 269     3.628569434824   137.77280046   237.48481305
 Q    602 271 270     2.964762899360   134.76748131   210.92667456
 Q    602 271 270     1.611040018478   158.76153913   201.61086389
 Q    517 516 515     3.717817054651    97.83447948   135.58925819
 Q    605 517 516     2.903298382605   144.94134192   236.69611036
 Q    605 517 516     1.600141714192   167.26215996   193.80556298
 Q    141 140 131     4.457551120777   103.52780096   348.14372478
 Q    608 141 140     2.944700272698   100.14124898   349.74050687
 Q    608 141 140     1.588943943909   115.44337803     6.53760586
 Q    314  55  53     4.674809689307   149.04422033   164.60133480
 Q    611 314  55     2.800240029404   139.24197979   258.12706174
 Q    611 314  55     1.544150254295   121.66679339   283.14370153
 Q    596 219 218     4.733037817401   133.75870879   277.73927172
 Q    614 596 219     2.933765588544    67.08493285   192.30381355
 Q    614 596 219     1.579928586360    61.28736526   166.81785115
 Q    258 257 198     4.362075755883   117.02602389    39.11880076
 Q    617 258 257     2.966448723816    75.87957459   163.47338107
 Q    617 258 257     1.569496907061    53.81034054   176.31919593
 Q    392 342 341     4.434781011134   133.60437015   251.21308459
 Q    620 392 342     3.007515617083    92.06988740   163.09714874
 Q    620 392 342     1.620102673598    74.47251424   149.01440443
 Q    343 341 234     3.599221428390   110.37801775   114.33892014
 Q    623 343 341     3.082629331548   143.14400293   243.82799412
 Q    623 343 341     1.641453148218   158.79691405   214.08572189
 Q    458 444 443     4.387462265870   117.27122423   283.04003638
 Q    626 458 444     3.040697951490    60.95920410   202.73180999
 Q    627 626 458     1.618338335832    21.60216371    72.31663477
 Q    163 161 121     4.676948106881   130.32924948   190.87659728
 Q    629 163 161     2.922179032188   164.56030436   308.09431048
 Q    629 163 161     1.579476467711   161.37741025    42.48023155
 Q    349 347 295     4.208153222059   128.77241188    12.41258723
 Q    632 349 347     2.807499663704   104.66555268   355.97031517
 Q    632 349 347     1.563227329769   130.72716254     0.50315531
 Q    409 407 180     3.604624737413    95.51344969   261.52039696
 Q    635 409 407     2.726842726312   146.25396444   226.23617230
 Q    636 635 409     1.529861402234    28.36893766   146.41023734
 Q    486 485 157     4.684272413064   148.81681342   312.40514800
 Q    638 486 485     2.860298864991    76.84326645   139.69415334
 Q    638 486 485     1.531844221947    58.81352543   121.03795853
 Q     53  34  32     3.372512651274   124.88241568   190.04705439
 Q    641  53  34     2.962051528509   175.81449609   158.46962486
 Q    642 641  53     1.607156250688    23.64030311   171.36241816
 Q    223 222 221     3.928222036983   112.17750248   214.06109879
 Q    644 223 222     2.926636135506   127.74017857   172.77042909
 Q    644 223 222     1.582074385493   147.90310370   153.92129318
 Q    478 476 207     3.681863566144   116.81441320   123.95688601
 Q    647 478 476     2.835156062042   141.38179428    21.31696830
 Q    647 478 476     1.553258323732   165.15521402    39.01404483

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    basis set group =>   4
Atom 646Q    basis set group =>   4
Atom 647Q    basis set group =>   4
Atom 648Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms

 Group   1 Type C   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
 Group   3 Type O   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   4 Type Q,> :  contracted to  pattern {}

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    basis set group =>   4
Atom 646Q    basis set group =>   4
Atom 647Q    basis set group =>   4
Atom 648Q    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 final088.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    649
Number of basis functions                   ...   2692
Number of shells                            ...   1076
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2392
   # of shells in Aux-J                     ...    840
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.3 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    220890
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    262598
          la=0 lb=0:  57960 shell pairs
          la=1 lb=0:  63311 shell pairs
          la=1 lb=1:  17377 shell pairs
          la=2 lb=0:  32976 shell pairs
          la=2 lb=1:  18855 shell pairs
          la=2 lb=2:   5021 shell pairs
          la=3 lb=0:  12975 shell pairs
          la=3 lb=1:   7594 shell pairs
          la=3 lb=2:   3994 shell pairs
          la=3 lb=3:    827 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=   4768.888362229070 Eh

SHARK setup successfully completed in   7.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 316.8 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2392
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final088.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   4768.8883622291 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                        ... 3.600e-06
Time for diagonalization                   ...    0.972 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.165 sec
Total time needed                          ...    2.178 sec

Time for model grid setup =    1.903 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 (   2.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    329.968046621
     EX              =   -285.944410108
     EC              =    -11.252428068
     EX+EC           =   -297.196838175
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 (   6.8 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                  ...   426525
Total number of batches                      ...     6848
Average number of points per batch           ...       62
Average number of grid points per atom       ...      657
Time for grid setup =    6.528 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                  ...    54292
Total number of batches                      ...     1087
Average number of points per batch           ...       49
Average number of grid points per atom       ...       84
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                  ...   118550
Total number of batches                      ...     2040
Average number of points per batch           ...       58
Average number of grid points per atom       ...      183
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                  ...   253427
Total number of batches                      ...     4137
Average number of points per batch           ...       61
Average number of grid points per atom       ...      390
UseSFitting                                  ... on

Time for X-Grid setup             =   12.008 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.201 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2623.5791927804   0.000000000000 0.98209921  0.00106048  0.3933540 0.7000
  1  -2625.0971588528  -1.517966072369 0.74926373  0.00076997  0.1517618 0.7000
                               ***Turning on DIIS***
  2  -2625.5785562580  -0.481397405272 0.27718254  0.00060158  0.0341866 0.0000
  3  -2626.4534465360  -0.874890277972 0.73010335  0.00068168  0.0904782 0.0000
  4  -2626.6161067978  -0.162660261848 0.18438091  0.00017581  0.0153882 0.0000
  5  -2626.6211895701  -0.005082772222 0.05199326  0.00005399  0.0045490 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  -2626.62151665  -0.0003270780  0.000195  0.000195  0.008096  0.000016
               *** Restarting incremental Fock matrix formation ***
  7  -2626.62160350  -0.0000868557  0.000089  0.000295  0.011436  0.000042
  8  -2626.62160639  -0.0000028825  0.000074  0.000096  0.002849  0.000010
  9  -2626.62161083  -0.0000044464  0.000018  0.000047  0.004082  0.000011
 10  -2626.62161101  -0.0000001770  0.000011  0.000010  0.002860  0.000003
 11  -2626.62161110  -0.0000000911  0.000004  0.000012  0.001375  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.129975836 Eh
New exchange energy                            =    -58.129934760 Eh
Exchange energy change after final integration =      0.000041076 Eh
Total energy after final integration           =  -2626.621570059 Eh
Final COS-X integration done in                =    74.847 sec

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

Total Energy       :        -2626.62157006 Eh          -71474.00659 eV

Components:
Nuclear Repulsion  :         4768.88836223 Eh          129768.04962 eV
Electronic Energy  :        -7395.50993229 Eh         -201242.05621 eV
One Electron Energy:       -13236.60517915 Eh         -360186.33844 eV
Two Electron Energy:         5841.09524687 Eh          158944.28224 eV
Max COSX asymmetry :            0.00000661 Eh               0.00018 eV

Virial components:
Potential Energy   :        -5062.14665197 Eh         -137748.01337 eV
Kinetic Energy     :         2435.52508191 Eh           66274.00678 eV
Virial Ratio       :            2.07846213


DFT components:
N(Alpha)           :      165.000261390274 electrons
N(Beta)            :      165.000261390274 electrons
N(Total)           :      330.000522780548 electrons
E(X)               :     -231.522071146960 Eh       
E(C)               :      -13.361395191207 Eh       
E(XC)              :     -244.883466338167 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -3.4791e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.1086e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.6525e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6580e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4091e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final088.orca.gbw) ****
             **** DENSITY final088.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final088.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final088.orca.gbw) ****
             **** DENSITY final088.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.174807      -521.7730 
   1   2.0000     -19.173251      -521.7307 
   2   2.0000     -19.168303      -521.5960 
   3   2.0000     -19.166597      -521.5496 
   4   2.0000     -19.165170      -521.5108 
   5   2.0000     -19.164080      -521.4811 
   6   2.0000     -19.155867      -521.2576 
   7   2.0000     -19.154816      -521.2290 
   8   2.0000     -19.150344      -521.1074 
   9   2.0000     -19.149600      -521.0871 
  10   2.0000     -19.148325      -521.0524 
  11   2.0000     -19.142303      -520.8885 
  12   2.0000     -19.141657      -520.8710 
  13   2.0000     -19.141624      -520.8701 
  14   2.0000     -19.138616      -520.7882 
  15   2.0000     -19.136581      -520.7328 
  16   2.0000     -19.134676      -520.6810 
  17   2.0000     -19.133751      -520.6558 
  18   2.0000     -19.131726      -520.6007 
  19   2.0000     -19.130262      -520.5609 
  20   2.0000     -19.127337      -520.4813 
  21   2.0000     -19.124665      -520.4086 
  22   2.0000     -19.123815      -520.3854 
  23   2.0000     -19.120163      -520.2861 
  24   2.0000     -19.119717      -520.2739 
  25   2.0000     -19.118072      -520.2292 
  26   2.0000     -19.116584      -520.1887 
  27   2.0000     -19.113858      -520.1145 
  28   2.0000     -19.112834      -520.0867 
  29   2.0000     -19.094907      -519.5988 
  30   2.0000     -10.230835      -278.3952 
  31   2.0000     -10.214266      -277.9443 
  32   2.0000     -10.177925      -276.9554 
  33   2.0000     -10.159999      -276.4676 
  34   2.0000      -1.066692       -29.0262 
  35   2.0000      -1.059578       -28.8326 
  36   2.0000      -1.048878       -28.5414 
  37   2.0000      -1.047733       -28.5103 
  38   2.0000      -1.046627       -28.4802 
  39   2.0000      -1.045393       -28.4466 
  40   2.0000      -1.045317       -28.4445 
  41   2.0000      -1.037123       -28.2216 
  42   2.0000      -1.034473       -28.1494 
  43   2.0000      -1.033617       -28.1261 
  44   2.0000      -1.028026       -27.9740 
  45   2.0000      -1.027483       -27.9592 
  46   2.0000      -1.027346       -27.9555 
  47   2.0000      -1.026807       -27.9408 
  48   2.0000      -1.021250       -27.7896 
  49   2.0000      -1.020352       -27.7652 
  50   2.0000      -1.019673       -27.7467 
  51   2.0000      -1.017156       -27.6782 
  52   2.0000      -1.014656       -27.6102 
  53   2.0000      -1.013372       -27.5753 
  54   2.0000      -1.009070       -27.4582 
  55   2.0000      -1.008062       -27.4308 
  56   2.0000      -1.003264       -27.3002 
  57   2.0000      -1.002001       -27.2658 
  58   2.0000      -0.999331       -27.1932 
  59   2.0000      -0.993625       -27.0379 
  60   2.0000      -0.991189       -26.9716 
  61   2.0000      -0.990908       -26.9640 
  62   2.0000      -0.986553       -26.8455 
  63   2.0000      -0.965373       -26.2691 
  64   2.0000      -0.795066       -21.6348 
  65   2.0000      -0.727680       -19.8012 
  66   2.0000      -0.629276       -17.1235 
  67   2.0000      -0.597836       -16.2679 
  68   2.0000      -0.596879       -16.2419 
  69   2.0000      -0.578641       -15.7456 
  70   2.0000      -0.576062       -15.6754 
  71   2.0000      -0.572653       -15.5827 
  72   2.0000      -0.568680       -15.4746 
  73   2.0000      -0.567873       -15.4526 
  74   2.0000      -0.566843       -15.4246 
  75   2.0000      -0.561221       -15.2716 
  76   2.0000      -0.552579       -15.0365 
  77   2.0000      -0.551755       -15.0140 
  78   2.0000      -0.549367       -14.9490 
  79   2.0000      -0.544874       -14.8268 
  80   2.0000      -0.542808       -14.7706 
  81   2.0000      -0.541792       -14.7429 
  82   2.0000      -0.538774       -14.6608 
  83   2.0000      -0.537454       -14.6249 
  84   2.0000      -0.534329       -14.5398 
  85   2.0000      -0.533472       -14.5165 
  86   2.0000      -0.528870       -14.3913 
  87   2.0000      -0.524228       -14.2650 
  88   2.0000      -0.523808       -14.2535 
  89   2.0000      -0.523021       -14.2321 
  90   2.0000      -0.520875       -14.1737 
  91   2.0000      -0.516759       -14.0617 
  92   2.0000      -0.515859       -14.0372 
  93   2.0000      -0.511373       -13.9152 
  94   2.0000      -0.510472       -13.8907 
  95   2.0000      -0.508128       -13.8269 
  96   2.0000      -0.504352       -13.7241 
  97   2.0000      -0.488103       -13.2820 
  98   2.0000      -0.475490       -12.9387 
  99   2.0000      -0.463686       -12.6175 
 100   2.0000      -0.460214       -12.5230 
 101   2.0000      -0.452090       -12.3020 
 102   2.0000      -0.446145       -12.1402 
 103   2.0000      -0.445619       -12.1259 
 104   2.0000      -0.444282       -12.0895 
 105   2.0000      -0.434956       -11.8358 
 106   2.0000      -0.434497       -11.8233 
 107   2.0000      -0.431645       -11.7457 
 108   2.0000      -0.425552       -11.5799 
 109   2.0000      -0.424042       -11.5388 
 110   2.0000      -0.420221       -11.4348 
 111   2.0000      -0.418924       -11.3995 
 112   2.0000      -0.415054       -11.2942 
 113   2.0000      -0.413982       -11.2650 
 114   2.0000      -0.410412       -11.1679 
 115   2.0000      -0.408389       -11.1128 
 116   2.0000      -0.406626       -11.0648 
 117   2.0000      -0.405772       -11.0416 
 118   2.0000      -0.401571       -10.9273 
 119   2.0000      -0.400659       -10.9025 
 120   2.0000      -0.395297       -10.7566 
 121   2.0000      -0.392547       -10.6817 
 122   2.0000      -0.392069       -10.6687 
 123   2.0000      -0.389279       -10.5928 
 124   2.0000      -0.386784       -10.5249 
 125   2.0000      -0.385288       -10.4842 
 126   2.0000      -0.384985       -10.4760 
 127   2.0000      -0.377789       -10.2802 
 128   2.0000      -0.375043       -10.2054 
 129   2.0000      -0.374858       -10.2004 
 130   2.0000      -0.371722       -10.1151 
 131   2.0000      -0.367357        -9.9963 
 132   2.0000      -0.366817        -9.9816 
 133   2.0000      -0.365094        -9.9347 
 134   2.0000      -0.363475        -9.8906 
 135   2.0000      -0.362622        -9.8674 
 136   2.0000      -0.358226        -9.7478 
 137   2.0000      -0.356075        -9.6893 
 138   2.0000      -0.354218        -9.6388 
 139   2.0000      -0.351974        -9.5777 
 140   2.0000      -0.345967        -9.4143 
 141   2.0000      -0.344034        -9.3616 
 142   2.0000      -0.342349        -9.3158 
 143   2.0000      -0.341237        -9.2855 
 144   2.0000      -0.340049        -9.2532 
 145   2.0000      -0.338030        -9.1983 
 146   2.0000      -0.335251        -9.1226 
 147   2.0000      -0.332791        -9.0557 
 148   2.0000      -0.332081        -9.0364 
 149   2.0000      -0.330044        -8.9810 
 150   2.0000      -0.328812        -8.9474 
 151   2.0000      -0.323081        -8.7915 
 152   2.0000      -0.320423        -8.7192 
 153   2.0000      -0.320123        -8.7110 
 154   2.0000      -0.319450        -8.6927 
 155   2.0000      -0.316082        -8.6010 
 156   2.0000      -0.311645        -8.4803 
 157   2.0000      -0.310714        -8.4550 
 158   2.0000      -0.309029        -8.4091 
 159   2.0000      -0.305526        -8.3138 
 160   2.0000      -0.303809        -8.2671 
 161   2.0000      -0.302903        -8.2424 
 162   2.0000      -0.297643        -8.0993 
 163   2.0000      -0.285585        -7.7712 
 164   2.0000      -0.280183        -7.6242 
 165   0.0000      -0.042715        -1.1623 
 166   0.0000      -0.019104        -0.5198 
 167   0.0000      -0.016071        -0.4373 
 168   0.0000      -0.010144        -0.2760 
 169   0.0000      -0.006708        -0.1825 
 170   0.0000       0.001444         0.0393 
 171   0.0000       0.011471         0.3121 
 172   0.0000       0.013925         0.3789 
 173   0.0000       0.019788         0.5384 
 174   0.0000       0.023308         0.6342 
 175   0.0000       0.027419         0.7461 
 176   0.0000       0.031753         0.8641 
 177   0.0000       0.033989         0.9249 
 178   0.0000       0.035084         0.9547 
 179   0.0000       0.038832         1.0567 
 180   0.0000       0.041778         1.1368 
 181   0.0000       0.047069         1.2808 
 182   0.0000       0.051517         1.4019 
 183   0.0000       0.054650         1.4871 
 184   0.0000       0.057394         1.5618 
 185   0.0000       0.060274         1.6401 
 186   0.0000       0.061448         1.6721 
 187   0.0000       0.063229         1.7205 
 188   0.0000       0.067681         1.8417 
 189   0.0000       0.071425         1.9436 
 190   0.0000       0.074868         2.0373 
 191   0.0000       0.075336         2.0500 
 192   0.0000       0.077993         2.1223 
 193   0.0000       0.079310         2.1581 
 194   0.0000       0.082970         2.2577 
 195   0.0000       0.084056         2.2873 
 196   0.0000       0.086432         2.3519 
 197   0.0000       0.087058         2.3690 
 198   0.0000       0.090575         2.4647 
 199   0.0000       0.092758         2.5241 
 200   0.0000       0.094960         2.5840 
 201   0.0000       0.100744         2.7414 
 202   0.0000       0.101675         2.7667 
 203   0.0000       0.102735         2.7956 
 204   0.0000       0.103045         2.8040 
 205   0.0000       0.105269         2.8645 
 206   0.0000       0.108775         2.9599 
 207   0.0000       0.110063         2.9950 
 208   0.0000       0.111849         3.0436 
 209   0.0000       0.114333         3.1112 
 210   0.0000       0.114862         3.1256 
 211   0.0000       0.115469         3.1421 
 212   0.0000       0.117084         3.1860 
 213   0.0000       0.117966         3.2100 
 214   0.0000       0.121060         3.2942 
 215   0.0000       0.123902         3.3716 
 216   0.0000       0.124716         3.3937 
 217   0.0000       0.127034         3.4568 
 218   0.0000       0.129207         3.5159 
 219   0.0000       0.130511         3.5514 
 220   0.0000       0.132811         3.6140 
 221   0.0000       0.133951         3.6450 
 222   0.0000       0.136446         3.7129 
 223   0.0000       0.137038         3.7290 
 224   0.0000       0.138060         3.7568 
 225   0.0000       0.139711         3.8017 
 226   0.0000       0.140904         3.8342 
 227   0.0000       0.142819         3.8863 
 228   0.0000       0.144284         3.9262 
 229   0.0000       0.144433         3.9302 
 230   0.0000       0.145869         3.9693 
 231   0.0000       0.148002         4.0273 
 232   0.0000       0.149487         4.0678 
 233   0.0000       0.150589         4.0977 
 234   0.0000       0.151922         4.1340 
 235   0.0000       0.154142         4.1944 
 236   0.0000       0.155918         4.2427 
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 1134   0.0000       2.171360        59.0857 
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 1573   0.0000       3.896710       106.0349 
 1574   0.0000       3.898932       106.0953 
 1575   0.0000       3.900939       106.1500 
 1576   0.0000       3.904254       106.2402 
 1577   0.0000       3.906278       106.2952 
 1578   0.0000       3.909094       106.3719 
 1579   0.0000       3.911395       106.4345 
 1580   0.0000       3.913233       106.4845 
 1581   0.0000       3.915338       106.5418 
 1582   0.0000       3.918543       106.6290 
 1583   0.0000       3.921232       106.7021 
 1584   0.0000       3.922082       106.7253 
 1585   0.0000       3.927938       106.8846 
 1586   0.0000       3.929532       106.9280 
 1587   0.0000       3.931216       106.9738 
 1588   0.0000       3.933162       107.0268 
 1589   0.0000       3.934546       107.0644 
 1590   0.0000       3.938961       107.1846 
 1591   0.0000       3.942515       107.2813 
 1592   0.0000       3.946469       107.3889 
 1593   0.0000       3.948513       107.4445 
 1594   0.0000       3.950303       107.4932 
 1595   0.0000       3.953386       107.5771 
 1596   0.0000       3.953793       107.5882 
 1597   0.0000       3.955426       107.6326 
 1598   0.0000       3.956803       107.6701 
 1599   0.0000       3.958642       107.7201 
 1600   0.0000       3.962438       107.8234 
 1601   0.0000       3.964044       107.8671 
 1602   0.0000       3.965431       107.9049 
 1603   0.0000       3.966043       107.9215 
 1604   0.0000       3.968430       107.9865 
 1605   0.0000       3.971006       108.0566 
 1606   0.0000       3.972700       108.1027 
 1607   0.0000       3.974929       108.1633 
 1608   0.0000       3.976616       108.2092 
 1609   0.0000       3.979286       108.2819 
 1610   0.0000       3.980405       108.3123 
 1611   0.0000       3.983352       108.3925 
 1612   0.0000       3.985659       108.4553 
 1613   0.0000       3.986597       108.4808 
 1614   0.0000       3.988265       108.5262 
 1615   0.0000       3.990656       108.5913 
 1616   0.0000       3.994312       108.6908 
 1617   0.0000       3.995552       108.7245 
 1618   0.0000       3.998051       108.7925 
 1619   0.0000       4.001187       108.8778 
 1620   0.0000       4.004745       108.9746 
 1621   0.0000       4.004956       108.9804 
 1622   0.0000       4.007763       109.0568 
 1623   0.0000       4.009413       109.1017 
 1624   0.0000       4.013117       109.2025 
 1625   0.0000       4.013772       109.2203 
 1626   0.0000       4.018318       109.3440 
 1627   0.0000       4.019548       109.3775 
 1628   0.0000       4.020487       109.4030 
 1629   0.0000       4.021732       109.4369 
 1630   0.0000       4.023108       109.4743 
 1631   0.0000       4.026452       109.5653 
 1632   0.0000       4.028597       109.6237 
 1633   0.0000       4.030542       109.6766 
 1634   0.0000       4.032140       109.7201 
 1635   0.0000       4.034150       109.7748 
 1636   0.0000       4.036289       109.8330 
 1637   0.0000       4.038065       109.8813 
 1638   0.0000       4.040487       109.9472 
 1639   0.0000       4.041376       109.9714 
 1640   0.0000       4.044325       110.0517 
 1641   0.0000       4.046012       110.0976 
 1642   0.0000       4.048911       110.1765 
 1643   0.0000       4.050582       110.2219 
 1644   0.0000       4.053723       110.3074 
 1645   0.0000       4.056146       110.3733 
 1646   0.0000       4.059024       110.4517 
 1647   0.0000       4.059787       110.4724 
 1648   0.0000       4.061925       110.5306 
 1649   0.0000       4.065132       110.6179 
 1650   0.0000       4.066056       110.6430 
 1651   0.0000       4.069127       110.7266 
 1652   0.0000       4.071381       110.7879 
 1653   0.0000       4.073550       110.8469 
 1654   0.0000       4.074166       110.8637 
 1655   0.0000       4.076283       110.9213 
 1656   0.0000       4.077218       110.9467 
 1657   0.0000       4.078806       110.9900 
 1658   0.0000       4.080694       111.0413 
 1659   0.0000       4.085166       111.1630 
 1660   0.0000       4.087457       111.2254 
 1661   0.0000       4.088394       111.2508 
 1662   0.0000       4.088929       111.2654 
 1663   0.0000       4.092301       111.3572 
 1664   0.0000       4.094534       111.4179 
 1665   0.0000       4.097505       111.4988 
 1666   0.0000       4.100032       111.5675 
 1667   0.0000       4.100482       111.5798 
 1668   0.0000       4.103164       111.6528 
 1669   0.0000       4.103958       111.6744 
 1670   0.0000       4.105484       111.7159 
 1671   0.0000       4.109228       111.8178 
 1672   0.0000       4.113381       111.9308 
 1673   0.0000       4.113601       111.9368 
 1674   0.0000       4.116553       112.0171 
 1675   0.0000       4.118334       112.0656 
 1676   0.0000       4.119490       112.0970 
 1677   0.0000       4.123290       112.2004 
 1678   0.0000       4.124965       112.2460 
 1679   0.0000       4.127060       112.3030 
 1680   0.0000       4.130707       112.4023 
 1681   0.0000       4.135563       112.5344 
 1682   0.0000       4.140194       112.6604 
 1683   0.0000       4.141409       112.6935 
 1684   0.0000       4.143258       112.7438 
 1685   0.0000       4.146141       112.8222 
 1686   0.0000       4.149890       112.9242 
 1687   0.0000       4.152371       112.9918 
 1688   0.0000       4.157497       113.1312 
 1689   0.0000       4.160668       113.2175 
 1690   0.0000       4.162824       113.2762 
 1691   0.0000       4.163732       113.3009 
 1692   0.0000       4.166305       113.3709 
 1693   0.0000       4.169538       113.4589 
 1694   0.0000       4.174476       113.5933 
 1695   0.0000       4.177551       113.6770 
 1696   0.0000       4.178011       113.6894 
 1697   0.0000       4.178677       113.7076 
 1698   0.0000       4.183337       113.8344 
 1699   0.0000       4.187889       113.9583 
 1700   0.0000       4.191507       114.0567 
 1701   0.0000       4.194603       114.1409 
 1702   0.0000       4.196517       114.1930 
 1703   0.0000       4.200416       114.2991 
 1704   0.0000       4.201777       114.3362 
 1705   0.0000       4.207949       114.5041 
 1706   0.0000       4.213339       114.6508 
 1707   0.0000       4.213771       114.6625 
 1708   0.0000       4.215113       114.6991 
 1709   0.0000       4.219267       114.8121 
 1710   0.0000       4.221359       114.8690 
 1711   0.0000       4.224346       114.9503 
 1712   0.0000       4.226540       115.0100 
 1713   0.0000       4.228607       115.0662 
 1714   0.0000       4.232129       115.1621 
 1715   0.0000       4.234330       115.2220 
 1716   0.0000       4.237912       115.3195 
 1717   0.0000       4.242512       115.4446 
 1718   0.0000       4.247843       115.5897 
 1719   0.0000       4.249174       115.6259 
 1720   0.0000       4.252873       115.7266 
 1721   0.0000       4.254534       115.7718 
 1722   0.0000       4.256000       115.8117 
 1723   0.0000       4.258954       115.8920 
 1724   0.0000       4.263838       116.0249 
 1725   0.0000       4.266070       116.0857 
 1726   0.0000       4.269275       116.1729 
 1727   0.0000       4.273595       116.2904 
 1728   0.0000       4.274436       116.3133 
 1729   0.0000       4.279996       116.4646 
 1730   0.0000       4.284076       116.5756 
 1731   0.0000       4.285910       116.6256 
 1732   0.0000       4.291495       116.7775 
 1733   0.0000       4.292591       116.8073 
 1734   0.0000       4.296857       116.9234 
 1735   0.0000       4.298717       116.9740 
 1736   0.0000       4.303621       117.1075 
 1737   0.0000       4.305198       117.1504 
 1738   0.0000       4.307551       117.2144 
 1739   0.0000       4.313629       117.3798 
 1740   0.0000       4.315832       117.4397 
 1741   0.0000       4.320967       117.5795 
 1742   0.0000       4.324456       117.6744 
 1743   0.0000       4.330505       117.8390 
 1744   0.0000       4.332150       117.8838 
 1745   0.0000       4.333469       117.9197 
 1746   0.0000       4.341441       118.1366 
 1747   0.0000       4.342635       118.1691 
 1748   0.0000       4.345339       118.2427 
 1749   0.0000       4.349122       118.3456 
 1750   0.0000       4.353731       118.4711 
 1751   0.0000       4.358521       118.6014 
 1752   0.0000       4.363397       118.7341 
 1753   0.0000       4.365875       118.8015 
 1754   0.0000       4.371904       118.9655 
 1755   0.0000       4.376259       119.0841 
 1756   0.0000       4.379019       119.1592 
 1757   0.0000       4.382106       119.2432 
 1758   0.0000       4.384882       119.3187 
 1759   0.0000       4.385976       119.3485 
 1760   0.0000       4.391461       119.4977 
 1761   0.0000       4.393154       119.5438 
 1762   0.0000       4.400861       119.7535 
 1763   0.0000       4.404614       119.8556 
 1764   0.0000       4.409419       119.9864 
 1765   0.0000       4.416142       120.1693 
 1766   0.0000       4.417712       120.2120 
 1767   0.0000       4.421908       120.3262 
 1768   0.0000       4.428895       120.5164 
 1769   0.0000       4.432524       120.6151 
 1770   0.0000       4.436964       120.7359 
 1771   0.0000       4.439111       120.7944 
 1772   0.0000       4.443143       120.9041 
 1773   0.0000       4.445447       120.9668 
 1774   0.0000       4.453918       121.1973 
 1775   0.0000       4.457032       121.2820 
 1776   0.0000       4.465469       121.5116 
 1777   0.0000       4.468184       121.5855 
 1778   0.0000       4.470448       121.6471 
 1779   0.0000       4.474525       121.7580 
 1780   0.0000       4.486419       122.0817 
 1781   0.0000       4.491498       122.2199 
 1782   0.0000       4.495832       122.3378 
 1783   0.0000       4.497949       122.3954 
 1784   0.0000       4.501445       122.4905 
 1785   0.0000       4.502742       122.5258 
 1786   0.0000       4.512879       122.8017 
 1787   0.0000       4.525315       123.1401 
 1788   0.0000       4.534437       123.3883 
 1789   0.0000       4.546855       123.7262 
 1790   0.0000       4.548648       123.7750 
 1791   0.0000       4.553926       123.9186 
 1792   0.0000       4.560054       124.0854 
 1793   0.0000       4.563287       124.1734 
 1794   0.0000       4.571799       124.4050 
 1795   0.0000       4.574688       124.4836 
 1796   0.0000       4.579707       124.6202 
 1797   0.0000       4.583115       124.7129 
 1798   0.0000       4.586102       124.7942 
 1799   0.0000       4.591261       124.9346 
 1800   0.0000       4.597989       125.1176 
 1801   0.0000       4.600482       125.1855 
 1802   0.0000       4.609388       125.4278 
 1803   0.0000       4.613381       125.5365 
 1804   0.0000       4.623259       125.8053 
 1805   0.0000       4.625388       125.8632 
 1806   0.0000       4.630600       126.0050 
 1807   0.0000       4.637788       126.2006 
 1808   0.0000       4.638315       126.2150 
 1809   0.0000       4.645072       126.3988 
 1810   0.0000       4.647978       126.4779 
 1811   0.0000       4.658198       126.7560 
 1812   0.0000       4.662530       126.8739 
 1813   0.0000       4.668118       127.0259 
 1814   0.0000       4.669292       127.0579 
 1815   0.0000       4.677793       127.2892 
 1816   0.0000       4.681305       127.3848 
 1817   0.0000       4.683903       127.4555 
 1818   0.0000       4.690241       127.6279 
 1819   0.0000       4.692413       127.6871 
 1820   0.0000       4.695604       127.7739 
 1821   0.0000       4.696121       127.7880 
 1822   0.0000       4.704628       128.0194 
 1823   0.0000       4.709756       128.1590 
 1824   0.0000       4.710835       128.1883 
 1825   0.0000       4.711366       128.2028 
 1826   0.0000       4.719887       128.4346 
 1827   0.0000       4.723921       128.5444 
 1828   0.0000       4.726282       128.6087 
 1829   0.0000       4.729689       128.7014 
 1830   0.0000       4.734371       128.8288 
 1831   0.0000       4.734488       128.8320 
 1832   0.0000       4.739459       128.9672 
 1833   0.0000       4.742119       129.0396 
 1834   0.0000       4.746487       129.1585 
 1835   0.0000       4.748075       129.2017 
 1836   0.0000       4.750853       129.2773 
 1837   0.0000       4.755973       129.4166 
 1838   0.0000       4.758834       129.4945 
 1839   0.0000       4.761577       129.5691 
 1840   0.0000       4.765349       129.6717 
 1841   0.0000       4.769525       129.7854 
 1842   0.0000       4.770135       129.8020 
 1843   0.0000       4.773012       129.8803 
 1844   0.0000       4.775064       129.9361 
 1845   0.0000       4.777162       129.9932 
 1846   0.0000       4.779926       130.0684 
 1847   0.0000       4.781472       130.1105 
 1848   0.0000       4.784310       130.1877 
 1849   0.0000       4.786447       130.2458 
 1850   0.0000       4.788021       130.2887 
 1851   0.0000       4.792911       130.4217 
 1852   0.0000       4.795278       130.4862 
 1853   0.0000       4.796606       130.5223 
 1854   0.0000       4.799870       130.6111 
 1855   0.0000       4.807164       130.8096 
 1856   0.0000       4.810232       130.8931 
 1857   0.0000       4.814395       131.0064 
 1858   0.0000       4.814695       131.0145 
 1859   0.0000       4.821352       131.1957 
 1860   0.0000       4.822113       131.2164 
 1861   0.0000       4.825309       131.3033 
 1862   0.0000       4.825912       131.3197 
 1863   0.0000       4.828681       131.3951 
 1864   0.0000       4.831455       131.4706 
 1865   0.0000       4.833571       131.5281 
 1866   0.0000       4.836692       131.6131 
 1867   0.0000       4.838117       131.6519 
 1868   0.0000       4.840463       131.7157 
 1869   0.0000       4.841311       131.7388 
 1870   0.0000       4.845496       131.8527 
 1871   0.0000       4.847338       131.9028 
 1872   0.0000       4.849981       131.9747 
 1873   0.0000       4.855224       132.1174 
 1874   0.0000       4.857516       132.1797 
 1875   0.0000       4.858050       132.1943 
 1876   0.0000       4.860048       132.2486 
 1877   0.0000       4.863371       132.3391 
 1878   0.0000       4.867236       132.4442 
 1879   0.0000       4.872645       132.5914 
 1880   0.0000       4.876556       132.6978 
 1881   0.0000       4.878327       132.7460 
 1882   0.0000       4.881909       132.8435 
 1883   0.0000       4.883117       132.8764 
 1884   0.0000       4.887488       132.9953 
 1885   0.0000       4.888945       133.0350 
 1886   0.0000       4.894419       133.1839 
 1887   0.0000       4.896204       133.2325 
 1888   0.0000       4.902674       133.4085 
 1889   0.0000       4.906047       133.5003 
 1890   0.0000       4.906899       133.5235 
 1891   0.0000       4.909464       133.5933 
 1892   0.0000       4.914998       133.7439 
 1893   0.0000       4.918436       133.8375 
 1894   0.0000       4.921144       133.9111 
 1895   0.0000       4.923253       133.9685 
 1896   0.0000       4.926198       134.0487 
 1897   0.0000       4.928622       134.1146 
 1898   0.0000       4.931161       134.1837 
 1899   0.0000       4.934164       134.2654 
 1900   0.0000       4.939227       134.4032 
 1901   0.0000       4.942224       134.4848 
 1902   0.0000       4.944586       134.5490 
 1903   0.0000       4.951289       134.7314 
 1904   0.0000       4.952692       134.7696 
 1905   0.0000       4.956483       134.8728 
 1906   0.0000       4.958449       134.9263 
 1907   0.0000       4.960209       134.9742 
 1908   0.0000       4.964510       135.0912 
 1909   0.0000       4.967020       135.1595 
 1910   0.0000       4.972858       135.3183 
 1911   0.0000       4.976098       135.4065 
 1912   0.0000       4.978866       135.4818 
 1913   0.0000       4.983084       135.5966 
 1914   0.0000       4.987233       135.7095 
 1915   0.0000       4.991911       135.8368 
 1916   0.0000       4.994260       135.9007 
 1917   0.0000       4.997556       135.9904 
 1918   0.0000       5.001084       136.0864 
 1919   0.0000       5.005327       136.2019 
 1920   0.0000       5.006471       136.2330 
 1921   0.0000       5.012231       136.3897 
 1922   0.0000       5.015322       136.4739 
 1923   0.0000       5.020373       136.6113 
 1924   0.0000       5.021210       136.6341 
 1925   0.0000       5.023136       136.6865 
 1926   0.0000       5.031509       136.9143 
 1927   0.0000       5.034942       137.0077 
 1928   0.0000       5.039212       137.1239 
 1929   0.0000       5.039917       137.1431 
 1930   0.0000       5.046034       137.3096 
 1931   0.0000       5.048925       137.3882 
 1932   0.0000       5.058979       137.6618 
 1933   0.0000       5.061813       137.7389 
 1934   0.0000       5.063322       137.7800 
 1935   0.0000       5.067497       137.8936 
 1936   0.0000       5.071749       138.0093 
 1937   0.0000       5.075865       138.1213 
 1938   0.0000       5.078354       138.1891 
 1939   0.0000       5.079984       138.2334 
 1940   0.0000       5.084218       138.3486 
 1941   0.0000       5.085645       138.3874 
 1942   0.0000       5.088189       138.4567 
 1943   0.0000       5.095300       138.6502 
 1944   0.0000       5.100853       138.8013 
 1945   0.0000       5.105021       138.9147 
 1946   0.0000       5.108740       139.0159 
 1947   0.0000       5.111321       139.0861 
 1948   0.0000       5.114371       139.1691 
 1949   0.0000       5.120717       139.3418 
 1950   0.0000       5.121109       139.3525 
 1951   0.0000       5.129069       139.5691 
 1952   0.0000       5.132911       139.6736 
 1953   0.0000       5.140100       139.8692 
 1954   0.0000       5.142451       139.9332 
 1955   0.0000       5.143357       139.9578 
 1956   0.0000       5.147565       140.0724 
 1957   0.0000       5.151875       140.1897 
 1958   0.0000       5.155507       140.2885 
 1959   0.0000       5.161101       140.4407 
 1960   0.0000       5.172028       140.7380 
 1961   0.0000       5.177046       140.8746 
 1962   0.0000       5.181570       140.9977 
 1963   0.0000       5.195300       141.3713 
 1964   0.0000       5.199658       141.4899 
 1965   0.0000       5.201107       141.5293 
 1966   0.0000       5.202977       141.5802 
 1967   0.0000       5.209294       141.7521 
 1968   0.0000       5.221714       142.0901 
 1969   0.0000       5.226995       142.2338 
 1970   0.0000       5.233605       142.4136 
 1971   0.0000       5.243859       142.6926 
 1972   0.0000       5.247791       142.7996 
 1973   0.0000       5.249277       142.8401 
 1974   0.0000       5.253825       142.9639 
 1975   0.0000       5.260797       143.1536 
 1976   0.0000       5.264121       143.2440 
 1977   0.0000       5.268639       143.3670 
 1978   0.0000       5.277208       143.6001 
 1979   0.0000       5.279034       143.6498 
 1980   0.0000       5.284675       143.8033 
 1981   0.0000       5.290104       143.9511 
 1982   0.0000       5.296505       144.1252 
 1983   0.0000       5.301671       144.2658 
 1984   0.0000       5.307406       144.4219 
 1985   0.0000       5.309341       144.4745 
 1986   0.0000       5.317306       144.6913 
 1987   0.0000       5.329010       145.0097 
 1988   0.0000       5.331962       145.0901 
 1989   0.0000       5.347393       145.5100 
 1990   0.0000       5.363304       145.9429 
 1991   0.0000       5.365839       146.0119 
 1992   0.0000       5.368620       146.0876 
 1993   0.0000       5.376714       146.3078 
 1994   0.0000       5.382882       146.4757 
 1995   0.0000       5.388507       146.6287 
 1996   0.0000       5.401989       146.9956 
 1997   0.0000       5.414734       147.3424 
 1998   0.0000       5.424297       147.6026 
 1999   0.0000       5.430362       147.7677 
 2000   0.0000       5.449333       148.2839 
 2001   0.0000       5.453106       148.3865 
 2002   0.0000       5.492559       149.4601 
 2003   0.0000       5.502153       149.7212 
 2004   0.0000       5.514651       150.0613 
 2005   0.0000       5.524070       150.3176 
 2006   0.0000       5.534288       150.5956 
 2007   0.0000       5.543677       150.8511 
 2008   0.0000       5.555268       151.1665 
 2009   0.0000       5.571049       151.5959 
 2010   0.0000       5.586547       152.0177 
 2011   0.0000       5.592012       152.1664 
 2012   0.0000       5.595843       152.2706 
 2013   0.0000       5.598959       152.3554 
 2014   0.0000       5.606795       152.5686 
 2015   0.0000       5.612622       152.7272 
 2016   0.0000       5.620531       152.9424 
 2017   0.0000       5.621388       152.9657 
 2018   0.0000       5.629628       153.1900 
 2019   0.0000       5.634773       153.3300 
 2020   0.0000       5.638720       153.4374 
 2021   0.0000       5.647956       153.6887 
 2022   0.0000       5.658210       153.9677 
 2023   0.0000       5.670513       154.3025 
 2024   0.0000       5.676698       154.4708 
 2025   0.0000       5.684259       154.6766 
 2026   0.0000       5.692819       154.9095 
 2027   0.0000       5.697082       155.0255 
 2028   0.0000       5.716497       155.5538 
 2029   0.0000       5.725500       155.7988 
 2030   0.0000       5.737369       156.1217 
 2031   0.0000       5.743020       156.2755 
 2032   0.0000       5.747204       156.3894 
 2033   0.0000       5.766445       156.9130 
 2034   0.0000       5.777807       157.2221 
 2035   0.0000       5.782803       157.3581 
 2036   0.0000       5.790460       157.5664 
 2037   0.0000       5.798562       157.7869 
 2038   0.0000       5.806721       158.0089 
 2039   0.0000       5.811733       158.1453 
 2040   0.0000       5.821370       158.4075 
 2041   0.0000       5.827403       158.5717 
 2042   0.0000       5.839096       158.8899 
 2043   0.0000       5.846556       159.0929 
 2044   0.0000       5.856918       159.3748 
 2045   0.0000       5.878994       159.9756 
 2046   0.0000       5.886547       160.1811 
 2047   0.0000       5.912163       160.8781 
 2048   0.0000       5.933386       161.4556 
 2049   0.0000       5.938104       161.5840 
 2050   0.0000       5.953107       161.9923 
 2051   0.0000       5.961112       162.2101 
 2052   0.0000       5.962815       162.2564 
 2053   0.0000       5.966523       162.3573 
 2054   0.0000       5.971068       162.4810 
 2055   0.0000       5.974225       162.5669 
 2056   0.0000       5.975135       162.5917 
 2057   0.0000       5.984431       162.8446 
 2058   0.0000       5.987763       162.9353 
 2059   0.0000       5.991465       163.0360 
 2060   0.0000       5.993261       163.0849 
 2061   0.0000       5.996980       163.1861 
 2062   0.0000       6.001014       163.2959 
 2063   0.0000       6.003966       163.3762 
 2064   0.0000       6.010162       163.5448 
 2065   0.0000       6.011168       163.5722 
 2066   0.0000       6.012018       163.5953 
 2067   0.0000       6.014634       163.6665 
 2068   0.0000       6.016983       163.7304 
 2069   0.0000       6.022750       163.8873 
 2070   0.0000       6.029049       164.0588 
 2071   0.0000       6.034976       164.2200 
 2072   0.0000       6.042182       164.4161 
 2073   0.0000       6.044979       164.4922 
 2074   0.0000       6.054578       164.7535 
 2075   0.0000       6.055489       164.7782 
 2076   0.0000       6.058960       164.8727 
 2077   0.0000       6.061428       164.9398 
 2078   0.0000       6.065119       165.0403 
 2079   0.0000       6.067777       165.1126 
 2080   0.0000       6.074394       165.2927 
 2081   0.0000       6.077592       165.3797 
 2082   0.0000       6.081811       165.4945 
 2083   0.0000       6.088193       165.6681 
 2084   0.0000       6.092480       165.7848 
 2085   0.0000       6.093980       165.8256 
 2086   0.0000       6.097021       165.9084 
 2087   0.0000       6.102272       166.0513 
 2088   0.0000       6.103908       166.0958 
 2089   0.0000       6.112571       166.3315 
 2090   0.0000       6.115753       166.4181 
 2091   0.0000       6.125884       166.6938 
 2092   0.0000       6.131205       166.8386 
 2093   0.0000       6.136474       166.9819 
 2094   0.0000       6.138203       167.0290 
 2095   0.0000       6.140240       167.0844 
 2096   0.0000       6.148316       167.3042 
 2097   0.0000       6.157526       167.5548 
 2098   0.0000       6.159983       167.6216 
 2099   0.0000       6.163256       167.7107 
 2100   0.0000       6.170841       167.9171 
 2101   0.0000       6.174264       168.0103 
 2102   0.0000       6.183312       168.2565 
 2103   0.0000       6.207680       168.9196 
 2104   0.0000       6.212075       169.0392 
 2105   0.0000       6.218274       169.2078 
 2106   0.0000       6.222103       169.3120 
 2107   0.0000       6.227909       169.4700 
 2108   0.0000       6.236853       169.7134 
 2109   0.0000       6.247402       170.0005 
 2110   0.0000       6.248490       170.0301 
 2111   0.0000       6.258906       170.3135 
 2112   0.0000       6.261646       170.3880 
 2113   0.0000       6.274055       170.7257 
 2114   0.0000       6.281984       170.9415 
 2115   0.0000       6.288773       171.1262 
 2116   0.0000       6.295292       171.3036 
 2117   0.0000       6.298109       171.3803 
 2118   0.0000       6.310023       171.7045 
 2119   0.0000       6.310970       171.7302 
 2120   0.0000       6.321139       172.0069 
 2121   0.0000       6.323204       172.0631 
 2122   0.0000       6.332291       172.3104 
 2123   0.0000       6.339873       172.5167 
 2124   0.0000       6.347278       172.7182 
 2125   0.0000       6.350224       172.7984 
 2126   0.0000       6.354548       172.9160 
 2127   0.0000       6.361381       173.1020 
 2128   0.0000       6.370542       173.3513 
 2129   0.0000       6.373099       173.4208 
 2130   0.0000       6.393431       173.9741 
 2131   0.0000       6.395294       174.0248 
 2132   0.0000       6.399304       174.1339 
 2133   0.0000       6.400825       174.1753 
 2134   0.0000       6.405602       174.3053 
 2135   0.0000       6.413048       174.5079 
 2136   0.0000       6.417611       174.6321 
 2137   0.0000       6.429829       174.9645 
 2138   0.0000       6.440686       175.2600 
 2139   0.0000       6.461556       175.8279 
 2140   0.0000       6.471550       176.0998 
 2141   0.0000       6.475925       176.2189 
 2142   0.0000       6.476483       176.2341 
 2143   0.0000       6.487662       176.5382 
 2144   0.0000       6.491797       176.6508 
 2145   0.0000       6.495767       176.7588 
 2146   0.0000       6.497564       176.8077 
 2147   0.0000       6.500610       176.8906 
 2148   0.0000       6.503939       176.9812 
 2149   0.0000       6.505232       177.0164 
 2150   0.0000       6.525350       177.5638 
 2151   0.0000       6.532277       177.7523 
 2152   0.0000       6.535787       177.8478 
 2153   0.0000       6.541758       178.0103 
 2154   0.0000       6.544904       178.0959 
 2155   0.0000       6.551157       178.2660 
 2156   0.0000       6.555599       178.3869 
 2157   0.0000       6.561380       178.5442 
 2158   0.0000       6.563292       178.5963 
 2159   0.0000       6.564355       178.6252 
 2160   0.0000       6.569419       178.7630 
 2161   0.0000       6.569780       178.7728 
 2162   0.0000       6.571815       178.8282 
 2163   0.0000       6.575840       178.9377 
 2164   0.0000       6.582408       179.1164 
 2165   0.0000       6.585167       179.1915 
 2166   0.0000       6.588030       179.2694 
 2167   0.0000       6.588473       179.2815 
 2168   0.0000       6.590225       179.3291 
 2169   0.0000       6.595083       179.4613 
 2170   0.0000       6.597166       179.5180 
 2171   0.0000       6.599282       179.5756 
 2172   0.0000       6.600769       179.6161 
 2173   0.0000       6.603346       179.6862 
 2174   0.0000       6.605981       179.7579 
 2175   0.0000       6.610143       179.8711 
 2176   0.0000       6.610329       179.8762 
 2177   0.0000       6.611010       179.8947 
 2178   0.0000       6.612636       179.9390 
 2179   0.0000       6.616651       180.0482 
 2180   0.0000       6.619081       180.1144 
 2181   0.0000       6.620613       180.1560 
 2182   0.0000       6.622407       180.2049 
 2183   0.0000       6.624623       180.2652 
 2184   0.0000       6.625515       180.2894 
 2185   0.0000       6.628799       180.3788 
 2186   0.0000       6.630149       180.4155 
 2187   0.0000       6.632430       180.4776 
 2188   0.0000       6.636753       180.5952 
 2189   0.0000       6.638012       180.6295 
 2190   0.0000       6.638805       180.6511 
 2191   0.0000       6.640995       180.7107 
 2192   0.0000       6.641356       180.7205 
 2193   0.0000       6.644075       180.7945 
 2194   0.0000       6.647685       180.8927 
 2195   0.0000       6.648955       180.9273 
 2196   0.0000       6.650932       180.9811 
 2197   0.0000       6.652355       181.0198 
 2198   0.0000       6.652897       181.0345 
 2199   0.0000       6.654374       181.0747 
 2200   0.0000       6.656204       181.1245 
 2201   0.0000       6.659639       181.2180 
 2202   0.0000       6.661685       181.2737 
 2203   0.0000       6.667018       181.4188 
 2204   0.0000       6.667943       181.4440 
 2205   0.0000       6.669091       181.4752 
 2206   0.0000       6.669353       181.4823 
 2207   0.0000       6.670506       181.5137 
 2208   0.0000       6.675467       181.6487 
 2209   0.0000       6.676810       181.6852 
 2210   0.0000       6.679358       181.7546 
 2211   0.0000       6.682858       181.8498 
 2212   0.0000       6.685169       181.9127 
 2213   0.0000       6.686349       181.9448 
 2214   0.0000       6.686896       181.9597 
 2215   0.0000       6.689416       182.0283 
 2216   0.0000       6.689815       182.0391 
 2217   0.0000       6.692961       182.1247 
 2218   0.0000       6.696095       182.2100 
 2219   0.0000       6.697289       182.2425 
 2220   0.0000       6.701023       182.3441 
 2221   0.0000       6.702765       182.3915 
 2222   0.0000       6.706216       182.4854 
 2223   0.0000       6.708293       182.5419 
 2224   0.0000       6.709552       182.5762 
 2225   0.0000       6.710622       182.6053 
 2226   0.0000       6.712321       182.6515 
 2227   0.0000       6.715419       182.7358 
 2228   0.0000       6.718483       182.8192 
 2229   0.0000       6.720752       182.8810 
 2230   0.0000       6.724787       182.9908 
 2231   0.0000       6.726014       183.0241 
 2232   0.0000       6.728730       183.0981 
 2233   0.0000       6.731206       183.1654 
 2234   0.0000       6.731510       183.1737 
 2235   0.0000       6.734697       183.2604 
 2236   0.0000       6.735123       183.2720 
 2237   0.0000       6.737209       183.3288 
 2238   0.0000       6.738363       183.3602 
 2239   0.0000       6.740839       183.4275 
 2240   0.0000       6.743262       183.4935 
 2241   0.0000       6.745124       183.5442 
 2242   0.0000       6.748521       183.6366 
 2243   0.0000       6.750158       183.6811 
 2244   0.0000       6.753468       183.7712 
 2245   0.0000       6.755257       183.8199 
 2246   0.0000       6.756529       183.8545 
 2247   0.0000       6.762303       184.0116 
 2248   0.0000       6.764018       184.0583 
 2249   0.0000       6.767494       184.1529 
 2250   0.0000       6.769829       184.2164 
 2251   0.0000       6.770966       184.2473 
 2252   0.0000       6.776787       184.4058 
 2253   0.0000       6.779022       184.4666 
 2254   0.0000       6.780462       184.5057 
 2255   0.0000       6.783645       184.5924 
 2256   0.0000       6.783933       184.6002 
 2257   0.0000       6.787228       184.6899 
 2258   0.0000       6.788234       184.7172 
 2259   0.0000       6.791364       184.8024 
 2260   0.0000       6.794657       184.8920 
 2261   0.0000       6.796128       184.9320 
 2262   0.0000       6.798941       185.0086 
 2263   0.0000       6.801036       185.0656 
 2264   0.0000       6.803196       185.1244 
 2265   0.0000       6.805227       185.1796 
 2266   0.0000       6.806792       185.2222 
 2267   0.0000       6.810264       185.3167 
 2268   0.0000       6.811246       185.3434 
 2269   0.0000       6.812419       185.3753 
 2270   0.0000       6.814606       185.4349 
 2271   0.0000       6.816233       185.4791 
 2272   0.0000       6.816890       185.4970 
 2273   0.0000       6.819601       185.5708 
 2274   0.0000       6.822063       185.6378 
 2275   0.0000       6.826388       185.7554 
 2276   0.0000       6.829349       185.8360 
 2277   0.0000       6.831924       185.9061 
 2278   0.0000       6.832729       185.9280 
 2279   0.0000       6.836009       186.0173 
 2280   0.0000       6.840902       186.1504 
 2281   0.0000       6.841670       186.1713 
 2282   0.0000       6.842641       186.1977 
 2283   0.0000       6.846540       186.3038 
 2284   0.0000       6.849497       186.3843 
 2285   0.0000       6.850297       186.4061 
 2286   0.0000       6.852572       186.4680 
 2287   0.0000       6.856148       186.5653 
 2288   0.0000       6.857791       186.6100 
 2289   0.0000       6.859769       186.6638 
 2290   0.0000       6.863509       186.7656 
 2291   0.0000       6.867922       186.8857 
 2292   0.0000       6.870884       186.9663 
 2293   0.0000       6.874314       187.0596 
 2294   0.0000       6.878820       187.1822 
 2295   0.0000       6.884151       187.3273 
 2296   0.0000       6.888583       187.4479 
 2297   0.0000       6.890090       187.4889 
 2298   0.0000       6.892998       187.5680 
 2299   0.0000       6.893952       187.5940 
 2300   0.0000       6.897446       187.6891 
 2301   0.0000       6.899906       187.7560 
 2302   0.0000       6.905577       187.9103 
 2303   0.0000       6.909663       188.0215 
 2304   0.0000       6.913435       188.1241 
 2305   0.0000       6.918351       188.2579 
 2306   0.0000       6.923979       188.4111 
 2307   0.0000       6.926855       188.4893 
 2308   0.0000       6.930895       188.5993 
 2309   0.0000       6.935728       188.7308 
 2310   0.0000       6.941134       188.8778 
 2311   0.0000       6.942867       188.9250 
 2312   0.0000       6.947813       189.0596 
 2313   0.0000       6.953912       189.2256 
 2314   0.0000       6.954290       189.2359 
 2315   0.0000       6.958118       189.3400 
 2316   0.0000       6.962110       189.4486 
 2317   0.0000       6.968495       189.6224 
 2318   0.0000       6.971373       189.7007 
 2319   0.0000       6.974501       189.7858 
 2320   0.0000       6.975477       189.8124 
 2321   0.0000       6.980788       189.9569 
 2322   0.0000       6.987164       190.1304 
 2323   0.0000       6.990677       190.2260 
 2324   0.0000       7.001009       190.5071 
 2325   0.0000       7.002180       190.5390 
 2326   0.0000       7.011166       190.7835 
 2327   0.0000       7.014283       190.8683 
 2328   0.0000       7.024473       191.1456 
 2329   0.0000       7.028084       191.2439 
 2330   0.0000       7.034349       191.4144 
 2331   0.0000       7.039993       191.5679 
 2332   0.0000       7.047964       191.7849 
 2333   0.0000       7.052865       191.9182 
 2334   0.0000       7.057028       192.0315 
 2335   0.0000       7.070836       192.4072 
 2336   0.0000       7.075923       192.5457 
 2337   0.0000       7.079020       192.6299 
 2338   0.0000       7.088426       192.8859 
 2339   0.0000       7.097278       193.1267 
 2340   0.0000       7.102954       193.2812 
 2341   0.0000       7.116493       193.6496 
 2342   0.0000       7.120156       193.7493 
 2343   0.0000       7.126458       193.9208 
 2344   0.0000       7.130428       194.0288 
 2345   0.0000       7.139372       194.2722 
 2346   0.0000       7.148316       194.5156 
 2347   0.0000       7.164270       194.9497 
 2348   0.0000       7.166686       195.0154 
 2349   0.0000       7.172230       195.1663 
 2350   0.0000       7.180214       195.3836 
 2351   0.0000       7.183078       195.4615 
 2352   0.0000       7.193381       195.7418 
 2353   0.0000       7.194352       195.7683 
 2354   0.0000       7.196454       195.8255 
 2355   0.0000       7.202574       195.9920 
 2356   0.0000       7.210720       196.2137 
 2357   0.0000       7.222107       196.5235 
 2358   0.0000       7.236767       196.9224 
 2359   0.0000       7.237237       196.9352 
 2360   0.0000       7.242434       197.0767 
 2361   0.0000       7.245254       197.1534 
 2362   0.0000       7.251961       197.3359 
 2363   0.0000       7.264034       197.6644 
 2364   0.0000       7.269160       197.8039 
 2365   0.0000       7.280525       198.1131 
 2366   0.0000       7.282658       198.1712 
 2367   0.0000       7.294640       198.4973 
 2368   0.0000       7.299563       198.6312 
 2369   0.0000       7.308302       198.8690 
 2370   0.0000       7.309582       198.9038 
 2371   0.0000       7.313622       199.0138 
 2372   0.0000       7.319918       199.1851 
 2373   0.0000       7.323046       199.2702 
 2374   0.0000       7.327619       199.3947 
 2375   0.0000       7.334438       199.5802 
 2376   0.0000       7.340442       199.7436 
 2377   0.0000       7.341108       199.7617 
 2378   0.0000       7.351438       200.0428 
 2379   0.0000       7.357501       200.2078 
 2380   0.0000       7.362238       200.3367 
 2381   0.0000       7.363470       200.3702 
 2382   0.0000       7.363611       200.3741 
 2383   0.0000       7.371725       200.5948 
 2384   0.0000       7.381057       200.8488 
 2385   0.0000       7.388901       201.0622 
 2386   0.0000       7.395522       201.2424 
 2387   0.0000       7.397803       201.3044 
 2388   0.0000       7.403426       201.4575 
 2389   0.0000       7.405020       201.5008 
 2390   0.0000       7.408639       201.5993 
 2391   0.0000       7.419306       201.8896 
 2392   0.0000       7.421646       201.9533 
 2393   0.0000       7.424873       202.0411 
 2394   0.0000       7.430056       202.1821 
 2395   0.0000       7.438717       202.4178 
 2396   0.0000       7.440835       202.4754 
 2397   0.0000       7.449945       202.7233 
 2398   0.0000       7.463140       203.0824 
 2399   0.0000       7.468283       203.2223 
 2400   0.0000       7.477217       203.4654 
 2401   0.0000       7.479009       203.5142 
 2402   0.0000       7.483976       203.6493 
 2403   0.0000       7.489900       203.8105 
 2404   0.0000       7.490718       203.8328 
 2405   0.0000       7.495774       203.9704 
 2406   0.0000       7.505305       204.2297 
 2407   0.0000       7.510413       204.3687 
 2408   0.0000       7.512889       204.4361 
 2409   0.0000       7.516183       204.5257 
 2410   0.0000       7.537214       205.0980 
 2411   0.0000       7.540040       205.1749 
 2412   0.0000       7.543604       205.2719 
 2413   0.0000       7.544713       205.3021 
 2414   0.0000       7.557102       205.6392 
 2415   0.0000       7.563774       205.8207 
 2416   0.0000       7.565279       205.8617 
 2417   0.0000       7.609097       207.0540 
 2418   0.0000       7.615458       207.2271 
 2419   0.0000       7.630403       207.6338 
 2420   0.0000       7.651910       208.2191 
 2421   0.0000       7.666850       208.6256 
 2422   0.0000       7.708433       209.7571 
 2423   0.0000       7.759533       211.1476 
 2424   0.0000       7.999119       217.6671 
 2425   0.0000       8.026537       218.4132 
 2426   0.0000       8.063530       219.4198 
 2427   0.0000       8.071563       219.6384 
 2428   0.0000       8.079016       219.8412 
 2429   0.0000       8.102457       220.4791 
 2430   0.0000       8.108638       220.6472 
 2431   0.0000       8.141832       221.5505 
 2432   0.0000       8.146842       221.6868 
 2433   0.0000       8.168377       222.2728 
 2434   0.0000       8.190748       222.8816 
 2435   0.0000       8.193293       222.9508 
 2436   0.0000       8.211755       223.4532 
 2437   0.0000       8.230009       223.9499 
 2438   0.0000       8.233995       224.0584 
 2439   0.0000       8.244694       224.3495 
 2440   0.0000       8.247462       224.4249 
 2441   0.0000       8.252792       224.5699 
 2442   0.0000       8.259816       224.7610 
 2443   0.0000       8.263640       224.8651 
 2444   0.0000       8.270910       225.0629 
 2445   0.0000       8.278817       225.2781 
 2446   0.0000       8.318865       226.3678 
 2447   0.0000       8.331089       226.7005 
 2448   0.0000       8.334481       226.7928 
 2449   0.0000       8.342774       227.0184 
 2450   0.0000       8.346879       227.1301 
 2451   0.0000       8.364872       227.6197 
 2452   0.0000       8.428982       229.3643 
 2453   0.0000       8.473199       230.5675 
 2454   0.0000      12.845335       349.5393 
 2455   0.0000      12.940149       352.1194 
 2456   0.0000      13.075605       355.8053 
 2457   0.0000      13.134372       357.4044 
 2458   0.0000      13.155532       357.9802 
 2459   0.0000      13.260634       360.8402 
 2460   0.0000      13.379944       364.0868 
 2461   0.0000      13.420442       365.1888 
 2462   0.0000      13.442497       365.7889 
 2463   0.0000      13.692978       372.6049 
 2464   0.0000      13.700603       372.8124 
 2465   0.0000      13.755710       374.3119 
 2466   0.0000      13.824016       376.1706 
 2467   0.0000      13.877177       377.6172 
 2468   0.0000      13.913659       378.6099 
 2469   0.0000      13.933261       379.1433 
 2470   0.0000      13.960865       379.8945 
 2471   0.0000      14.020179       381.5085 
 2472   0.0000      14.104947       383.8151 
 2473   0.0000      14.182265       385.9191 
 2474   0.0000      14.235465       387.3667 
 2475   0.0000      14.257206       387.9583 
 2476   0.0000      14.408799       392.0834 
 2477   0.0000      14.496180       394.4611 
 2478   0.0000      14.605181       397.4272 
 2479   0.0000      14.802048       402.7842 
 2480   0.0000      14.837507       403.7491 
 2481   0.0000      15.056080       409.6968 
 2482   0.0000      15.130011       411.7085 
 2483   0.0000      15.361401       418.0050 
 2484   0.0000      15.535648       422.7465 
 2485   0.0000      15.973804       434.6693 
 2486   0.0000      16.594922       451.5708 
 2487   0.0000      16.834153       458.0806 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.245147
   1 H :    0.145042
   2 H :    0.318299
   3 C :   -0.158140
   4 H :    0.190741
   5 H :    0.148206
   6 C :   -0.214279
   7 H :    0.184234
   8 H :    0.150308
   9 C :   -0.151465
  10 H :    0.157204
  11 H :    0.176572
  12 O :   -0.490642
  13 H :    0.179468
  14 O :   -0.511951
  15 H :    0.190853
  16 O :   -0.528976
  17 H :    0.223208
  18 H :    0.272681
  19 O :   -0.412742
  20 H :    0.175605
  21 H :    0.208861
  22 O :   -0.616886
  23 H :    0.261289
  24 H :    0.275700
  25 O :   -0.516646
  26 H :    0.279256
  27 H :    0.233015
  28 O :   -0.391517
  29 H :    0.188658
  30 H :    0.218568
  31 O :   -0.568533
  32 H :    0.256273
  33 H :    0.267536
  34 O :   -0.498420
  35 H :    0.284309
  36 H :    0.264269
  37 O :   -0.550916
  38 H :    0.303050
  39 H :    0.240617
  40 O :   -0.567143
  41 H :    0.271150
  42 H :    0.297763
  43 O :   -0.642730
  44 H :    0.323140
  45 H :    0.320816
  46 O :   -0.595071
  47 H :    0.312053
  48 H :    0.331836
  49 O :   -0.594436
  50 H :    0.255784
  51 H :    0.309886
  52 O :   -0.529516
  53 H :    0.317170
  54 H :    0.251763
  55 O :   -0.603057
  56 H :    0.270388
  57 H :    0.314230
  58 O :   -0.517491
  59 H :    0.207513
  60 H :    0.339428
  61 O :   -0.544103
  62 H :    0.273762
  63 H :    0.316530
  64 O :   -0.653510
  65 H :    0.335280
  66 H :    0.314787
  67 O :   -0.656377
  68 H :    0.305241
  69 H :    0.320309
  70 O :   -0.581764
  71 H :    0.256768
  72 H :    0.284378
  73 O :   -0.419327
  74 H :    0.280035
  75 H :    0.190110
  76 O :   -0.663693
  77 H :    0.350210
  78 H :    0.321003
  79 O :   -0.539128
  80 H :    0.266620
  81 H :    0.265023
  82 O :   -0.575304
  83 H :    0.326526
  84 H :    0.254415
  85 O :   -0.542557
  86 H :    0.280663
  87 H :    0.251590
  88 O :   -0.574745
  89 H :    0.332393
  90 H :    0.218071
  91 O :   -0.592434
  92 H :    0.334169
  93 H :    0.249445
  94 O :   -0.552926
  95 H :    0.253835
  96 H :    0.317937
  97 O :   -0.520309
  98 H :    0.179353
  99 H :    0.326678
 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
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000
 646 Q :    0.664500
 647 Q :    0.664500
 648 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.621793
   1 H :    0.177943
   2 H :    0.136870
   3 C :   -0.370190
   4 H :    0.133372
   5 H :    0.164134
   6 C :   -0.392466
   7 H :    0.185073
   8 H :    0.188151
   9 C :   -0.612392
  10 H :    0.154339
  11 H :    0.138961
  12 O :    0.283398
  13 H :   -0.024920
  14 O :    0.292438
  15 H :   -0.016449
  16 O :    0.187346
  17 H :   -0.064521
  18 H :   -0.104726
  19 O :    0.287975
  20 H :   -0.167272
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  29 H :   -0.123340
  30 H :   -0.142971
  31 O :    0.268713
  32 H :   -0.101835
  33 H :   -0.123265
  34 O :    0.321044
  35 H :   -0.082952
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  38 H :   -0.056696
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  40 O :    0.274327
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  42 H :   -0.186540
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  47 H :   -0.054681
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  50 H :   -0.156805
  51 H :   -0.166421
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  60 H :   -0.071357
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 647 Q :    0.664500
 648 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.588757  s :     2.588757
      pz      :     0.794544  p :     2.527858
      px      :     0.841563
      py      :     0.891750
      dz2     :     0.224744  d :     1.028805
      dxz     :     0.280768
      dyz     :     0.203095
      dx2y2   :     0.135212
      dxy     :     0.184986
      f0      :     0.100659  f :     0.476373
      f+1     :     0.080291
      f-1     :     0.072726
      f+2     :     0.092628
      f-2     :     0.071030
      f+3     :     0.034457
      f-3     :     0.024582
  1 H s       :     0.663981  s :     0.663981
      pz      :     0.034390  p :     0.133474
      px      :     0.034583
      py      :     0.064502
      dz2     :     0.003159  d :     0.024602
      dxz     :     0.001788
      dyz     :     0.006385
      dx2y2   :     0.005860
      dxy     :     0.007410
  2 H s       :     0.674010  s :     0.674010
      pz      :     0.043953  p :     0.160738
      px      :     0.064825
      py      :     0.051961
      dz2     :     0.003187  d :     0.028382
      dxz     :     0.006959
      dyz     :     0.003567
      dx2y2   :     0.007788
      dxy     :     0.006880
  3 C s       :     2.559810  s :     2.559810
      pz      :     0.877350  p :     2.613503
      px      :     0.866861
      py      :     0.869293
      dz2     :     0.139356  d :     0.858100
      dxz     :     0.208150
      dyz     :     0.138932
      dx2y2   :     0.187406
      dxy     :     0.184255
      f0      :     0.041011  f :     0.338777
      f+1     :     0.052371
      f-1     :     0.041095
      f+2     :     0.057622
      f-2     :     0.045752
      f+3     :     0.063134
      f-3     :     0.037791
  4 H s       :     0.652425  s :     0.652425
      pz      :     0.066594  p :     0.178962
      px      :     0.057280
      py      :     0.055087
      dz2     :     0.008095  d :     0.035241
      dxz     :     0.008944
      dyz     :     0.007759
      dx2y2   :     0.004366
      dxy     :     0.006078
  5 H s       :     0.646007  s :     0.646007
      pz      :     0.045810  p :     0.159626
      px      :     0.044824
      py      :     0.068991
      dz2     :     0.003725  d :     0.030234
      dxz     :     0.002616
      dyz     :     0.007996
      dx2y2   :     0.007923
      dxy     :     0.007974
  6 C s       :     2.569763  s :     2.569763
      pz      :     0.884648  p :     2.597480
      px      :     0.867692
      py      :     0.845140
      dz2     :     0.187324  d :     0.864089
      dxz     :     0.231481
      dyz     :     0.144253
      dx2y2   :     0.152230
      dxy     :     0.148802
      f0      :     0.060854  f :     0.361135
      f+1     :     0.064560
      f-1     :     0.062876
      f+2     :     0.043935
      f-2     :     0.047124
      f+3     :     0.046716
      f-3     :     0.035069
  7 H s       :     0.630607  s :     0.630607
      pz      :     0.041275  p :     0.154610
      px      :     0.046912
      py      :     0.066423
      dz2     :     0.002620  d :     0.029710
      dxz     :     0.002651
      dyz     :     0.007653
      dx2y2   :     0.008505
      dxy     :     0.008281
  8 H s       :     0.647292  s :     0.647292
      pz      :     0.047580  p :     0.138532
      px      :     0.053051
      py      :     0.037902
      dz2     :     0.005618  d :     0.026025
      dxz     :     0.007390
      dyz     :     0.003514
      dx2y2   :     0.003907
      dxy     :     0.005596
  9 C s       :     2.579194  s :     2.579194
      pz      :     0.923516  p :     2.519759
      px      :     0.786105
      py      :     0.810138
      dz2     :     0.176412  d :     1.032890
      dxz     :     0.241434
      dyz     :     0.200317
      dx2y2   :     0.206900
      dxy     :     0.207827
      f0      :     0.089105  f :     0.480548
      f+1     :     0.059800
      f-1     :     0.047536
      f+2     :     0.035617
      f-2     :     0.088570
      f+3     :     0.094716
      f-3     :     0.065204
 10 H s       :     0.672837  s :     0.672837
      pz      :     0.048365  p :     0.145133
      px      :     0.056771
      py      :     0.039998
      dz2     :     0.006168  d :     0.027690
      dxz     :     0.007138
      dyz     :     0.003226
      dx2y2   :     0.004928
      dxy     :     0.006230
 11 H s       :     0.681720  s :     0.681720
      pz      :     0.048755  p :     0.150845
      px      :     0.036825
      py      :     0.065265
      dz2     :     0.005158  d :     0.028474
      dxz     :     0.002182
      dyz     :     0.007891
      dx2y2   :     0.006328
      dxy     :     0.006915
 12 O s       :     3.135120  s :     3.135120
      pz      :     1.330721  p :     4.192044
      px      :     1.386113
      py      :     1.475210
      dz2     :     0.052021  d :     0.319603
      dxz     :     0.069655
      dyz     :     0.054484
      dx2y2   :     0.076480
      dxy     :     0.066962
      f0      :     0.014281  f :     0.069836
      f+1     :     0.006107
      f-1     :     0.005717
      f+2     :     0.003210
      f-2     :     0.013152
      f+3     :     0.015668
      f-3     :     0.011700
 13 H s       :     0.575000  s :     0.575000
      pz      :     0.172588  p :     0.353997
      px      :     0.086792
      py      :     0.094617
      dz2     :     0.035004  d :     0.095923
      dxz     :     0.026401
      dyz     :     0.028169
      dx2y2   :     0.003159
      dxy     :     0.003191
 14 O s       :     3.127655  s :     3.127655
      pz      :     1.267963  p :     4.185481
      px      :     1.422112
      py      :     1.495405
      dz2     :     0.077739  d :     0.323372
      dxz     :     0.085595
      dyz     :     0.074700
      dx2y2   :     0.028793
      dxy     :     0.056546
      f0      :     0.013943  f :     0.071054
      f+1     :     0.014228
      f-1     :     0.008817
      f+2     :     0.011941
      f-2     :     0.014123
      f+3     :     0.002590
      f-3     :     0.005412
 15 H s       :     0.579468  s :     0.579468
      pz      :     0.110495  p :     0.341394
      px      :     0.124924
      py      :     0.105974
      dz2     :     0.022764  d :     0.095588
      dxz     :     0.023875
      dyz     :     0.017306
      dx2y2   :     0.015314
      dxy     :     0.016328
 16 O s       :     3.228322  s :     3.228322
      pz      :     1.512182  p :     4.475151
      px      :     1.622982
      py      :     1.339987
      dz2     :     0.015038  d :     0.091434
      dxz     :     0.009994
      dyz     :     0.037417
      dx2y2   :     0.016278
      dxy     :     0.012706
      f0      :     0.002366  f :     0.017748
      f+1     :     0.001703
      f-1     :     0.004466
      f+2     :     0.002194
      f-2     :     0.003046
      f+3     :     0.002250
      f-3     :     0.001723
 17 H s       :     0.628556  s :     0.628556
      pz      :     0.100076  p :     0.346999
      px      :     0.105021
      py      :     0.141902
      dz2     :     0.008755  d :     0.088966
      dxz     :     0.005862
      dyz     :     0.025822
      dx2y2   :     0.023979
      dxy     :     0.024547
 18 H s       :     0.604220  s :     0.604220
      pz      :     0.191056  p :     0.409673
      px      :     0.109049
      py      :     0.109567
      dz2     :     0.025861  d :     0.090833
      dxz     :     0.021959
      dyz     :     0.020694
      dx2y2   :     0.011761
      dxy     :     0.010558
 19 O s       :     3.157436  s :     3.157436
      pz      :     1.614768  p :     4.410681
      px      :     1.425762
      py      :     1.370151
      dz2     :     0.017979  d :     0.125539
      dxz     :     0.008055
      dyz     :     0.023648
      dx2y2   :     0.035130
      dxy     :     0.040727
      f0      :     0.001878  f :     0.018369
      f+1     :     0.001724
      f-1     :     0.001471
      f+2     :     0.003005
      f-2     :     0.001803
      f+3     :     0.002999
      f-3     :     0.005488
 20 H s       :     0.628984  s :     0.628984
      pz      :     0.120617  p :     0.431512
      px      :     0.198713
      py      :     0.112183
      dz2     :     0.009315  d :     0.106775
      dxz     :     0.033309
      dyz     :     0.005645
      dx2y2   :     0.033222
      dxy     :     0.025284
 21 H s       :     0.601939  s :     0.601939
      pz      :     0.113117  p :     0.372693
      px      :     0.086145
      py      :     0.173431
      dz2     :     0.012716  d :     0.096266
      dxz     :     0.003238
      dyz     :     0.030936
      dx2y2   :     0.026450
      dxy     :     0.022926
 22 O s       :     3.189310  s :     3.189310
      pz      :     1.330337  p :     4.456185
      px      :     1.639317
      py      :     1.486531
      dz2     :     0.033795  d :     0.118394
      dxz     :     0.020875
      dyz     :     0.034215
      dx2y2   :     0.024305
      dxy     :     0.005203
      f0      :     0.002181  f :     0.020714
      f+1     :     0.003757
      f-1     :     0.005296
      f+2     :     0.002926
      f-2     :     0.003340
      f+3     :     0.000628
      f-3     :     0.002585
 23 H s       :     0.607885  s :     0.607885
      pz      :     0.146499  p :     0.434426
      px      :     0.115869
      py      :     0.172059
      dz2     :     0.022032  d :     0.096078
      dxz     :     0.016184
      dyz     :     0.022752
      dx2y2   :     0.017420
      dxy     :     0.017691
 24 H s       :     0.590459  s :     0.590459
      pz      :     0.213022  p :     0.440111
      px      :     0.128428
      py      :     0.098660
      dz2     :     0.026302  d :     0.093593
      dxz     :     0.026934
      dyz     :     0.027055
      dx2y2   :     0.007052
      dxy     :     0.006250
 25 O s       :     3.178803  s :     3.178803
      pz      :     1.643328  p :     4.455016
      px      :     1.321790
      py      :     1.489897
      dz2     :     0.016428  d :     0.112758
      dxz     :     0.011992
      dyz     :     0.013578
      dx2y2   :     0.029663
      dxy     :     0.041096
      f0      :     0.002029  f :     0.019448
      f+1     :     0.002404
      f-1     :     0.001306
      f+2     :     0.000958
      f-2     :     0.001202
      f+3     :     0.007353
      f-3     :     0.004196
 26 H s       :     0.607410  s :     0.607410
      pz      :     0.106865  p :     0.397092
      px      :     0.183689
      py      :     0.106538
      dz2     :     0.008287  d :     0.093919
      dxz     :     0.031022
      dyz     :     0.002215
      dx2y2   :     0.022175
      dxy     :     0.030220
 27 H s       :     0.610858  s :     0.610858
      pz      :     0.120509  p :     0.463819
      px      :     0.130617
      py      :     0.212693
      dz2     :     0.010486  d :     0.104166
      dxz     :     0.011230
      dyz     :     0.026861
      dx2y2   :     0.031963
      dxy     :     0.023626
 28 O s       :     3.158725  s :     3.158725
      pz      :     1.497655  p :     4.391697
      px      :     1.399940
      py      :     1.494102
      dz2     :     0.002608  d :     0.087381
      dxz     :     0.033060
      dyz     :     0.024933
      dx2y2   :     0.004927
      dxy     :     0.021854
      f0      :     0.002667  f :     0.017880
      f+1     :     0.002739
      f-1     :     0.002097
      f+2     :     0.000883
      f-2     :     0.006964
      f+3     :     0.001254
      f-3     :     0.001276
 29 H s       :     0.632712  s :     0.632712
      pz      :     0.136349  p :     0.386529
      px      :     0.133325
      py      :     0.116855
      dz2     :     0.018005  d :     0.104099
      dxz     :     0.024698
      dyz     :     0.016262
      dx2y2   :     0.025954
      dxy     :     0.019181
 30 H s       :     0.620904  s :     0.620904
      pz      :     0.155846  p :     0.418327
      px      :     0.119843
      py      :     0.142638
      dz2     :     0.023220  d :     0.103740
      dxz     :     0.020921
      dyz     :     0.021736
      dx2y2   :     0.022810
      dxy     :     0.015054
 31 O s       :     3.167446  s :     3.167446
      pz      :     1.417417  p :     4.431786
      px      :     1.619410
      py      :     1.394960
      dz2     :     0.034366  d :     0.111782
      dxz     :     0.013960
      dyz     :     0.031967
      dx2y2   :     0.018860
      dxy     :     0.012630
      f0      :     0.004383  f :     0.020273
      f+1     :     0.001944
      f-1     :     0.007252
      f+2     :     0.001468
      f-2     :     0.000636
      f+3     :     0.002734
      f-3     :     0.001856
 32 H s       :     0.615409  s :     0.615409
      pz      :     0.190972  p :     0.388569
      px      :     0.109363
      py      :     0.088234
      dz2     :     0.034721  d :     0.097856
      dxz     :     0.031195
      dyz     :     0.023416
      dx2y2   :     0.004502
      dxy     :     0.004022
 33 H s       :     0.616816  s :     0.616816
      pz      :     0.089039  p :     0.406512
      px      :     0.124544
      py      :     0.192929
      dz2     :     0.009297  d :     0.099937
      dxz     :     0.003754
      dyz     :     0.025313
      dx2y2   :     0.030539
      dxy     :     0.031035
 34 O s       :     3.168105  s :     3.168105
      pz      :     1.654904  p :     4.407865
      px      :     1.392430
      py      :     1.360532
      dz2     :     0.015765  d :     0.082042
      dxz     :     0.002529
      dyz     :     0.005072
      dx2y2   :     0.036374
      dxy     :     0.022302
      f0      :     0.001226  f :     0.020943
      f+1     :     0.002301
      f-1     :     0.001808
      f+2     :     0.001230
      f-2     :     0.000183
      f+3     :     0.006354
      f-3     :     0.007841
 35 H s       :     0.612993  s :     0.612993
      pz      :     0.116254  p :     0.370418
      px      :     0.086578
      py      :     0.167586
      dz2     :     0.010928  d :     0.099540
      dxz     :     0.001479
      dyz     :     0.033932
      dx2y2   :     0.024595
      dxy     :     0.028606
 36 H s       :     0.628385  s :     0.628385
      pz      :     0.125287  p :     0.400546
      px      :     0.182521
      py      :     0.092738
      dz2     :     0.008934  d :     0.107873
      dxz     :     0.038049
      dyz     :     0.001648
      dx2y2   :     0.029720
      dxy     :     0.029522
 37 O s       :     3.233397  s :     3.233397
      pz      :     1.570154  p :     4.519244
      px      :     1.589770
      py      :     1.359320
      dz2     :     0.012734  d :     0.072882
      dxz     :     0.007027
      dyz     :     0.022402
      dx2y2   :     0.008757
      dxy     :     0.021962
      f0      :     0.000163  f :     0.017715
      f+1     :     0.002621
      f-1     :     0.004291
      f+2     :     0.000635
      f-2     :     0.004452
      f+3     :     0.004467
      f-3     :     0.001086
 38 H s       :     0.617455  s :     0.617455
      pz      :     0.092798  p :     0.349210
      px      :     0.126714
      py      :     0.129698
      dz2     :     0.008055  d :     0.090031
      dxz     :     0.008098
      dyz     :     0.020851
      dx2y2   :     0.026444
      dxy     :     0.026583
 39 H s       :     0.615458  s :     0.615458
      pz      :     0.186546  p :     0.432394
      px      :     0.123274
      py      :     0.122573
      dz2     :     0.029029  d :     0.098818
      dxz     :     0.021266
      dyz     :     0.019107
      dx2y2   :     0.013013
      dxy     :     0.016404
 40 O s       :     3.179582  s :     3.179582
      pz      :     1.476789  p :     4.411587
      px      :     1.594782
      py      :     1.340016
      dz2     :     0.028513  d :     0.114482
      dxz     :     0.013604
      dyz     :     0.031878
      dx2y2   :     0.017884
      dxy     :     0.022603
      f0      :     0.000876  f :     0.020021
      f+1     :     0.003185
      f-1     :     0.006579
      f+2     :     0.000945
      f-2     :     0.002739
      f+3     :     0.003659
      f-3     :     0.002039
 41 H s       :     0.621096  s :     0.621096
      pz      :     0.087071  p :     0.356914
      px      :     0.115457
      py      :     0.154385
      dz2     :     0.008993  d :     0.094486
      dxz     :     0.003068
      dyz     :     0.025718
      dx2y2   :     0.026254
      dxy     :     0.030453
 42 H s       :     0.613891  s :     0.613891
      pz      :     0.218554  p :     0.469552
      px      :     0.135280
      py      :     0.115717
      dz2     :     0.034807  d :     0.103098
      dxz     :     0.026167
      dyz     :     0.021143
      dx2y2   :     0.010438
      dxy     :     0.010542
 43 O s       :     3.191132  s :     3.191132
      pz      :     1.503481  p :     4.505715
      px      :     1.442478
      py      :     1.559756
      dz2     :     0.008136  d :     0.063220
      dxz     :     0.008701
      dyz     :     0.020958
      dx2y2   :     0.022647
      dxy     :     0.002778
      f0      :     0.000683  f :     0.016183
      f+1     :     0.001900
      f-1     :     0.003766
      f+2     :     0.004478
      f-2     :     0.000534
      f+3     :     0.003658
      f-3     :     0.001163
 44 H s       :     0.597466  s :     0.597466
      pz      :     0.151683  p :     0.391383
      px      :     0.079075
      py      :     0.160625
      dz2     :     0.026889  d :     0.090497
      dxz     :     0.014260
      dyz     :     0.024088
      dx2y2   :     0.014028
      dxy     :     0.011233
 45 H s       :     0.633554  s :     0.633554
      pz      :     0.110729  p :     0.415406
      px      :     0.189951
      py      :     0.114726
      dz2     :     0.013005  d :     0.112007
      dxz     :     0.033581
      dyz     :     0.002781
      dx2y2   :     0.026837
      dxy     :     0.035804
 46 O s       :     3.199736  s :     3.199736
      pz      :     1.613522  p :     4.440899
      px      :     1.385275
      py      :     1.442103
      dz2     :     0.010644  d :     0.097968
      dxz     :     0.019664
      dyz     :     0.013289
      dx2y2   :     0.029292
      dxy     :     0.025079
      f0      :     0.001687  f :     0.020175
      f+1     :     0.001043
      f-1     :     0.002515
      f+2     :     0.003506
      f-2     :     0.001618
      f+3     :     0.006681
      f-3     :     0.003126
 47 H s       :     0.608158  s :     0.608158
      pz      :     0.118319  p :     0.353389
      px      :     0.146899
      py      :     0.088170
      dz2     :     0.016435  d :     0.093135
      dxz     :     0.027700
      dyz     :     0.005637
      dx2y2   :     0.019183
      dxy     :     0.024180
 48 H s       :     0.604614  s :     0.604614
      pz      :     0.108342  p :     0.377271
      px      :     0.091682
      py      :     0.177248
      dz2     :     0.008340  d :     0.100931
      dxz     :     0.004903
      dyz     :     0.030684
      dx2y2   :     0.031863
      dxy     :     0.025140
 49 O s       :     3.154689  s :     3.154689
      pz      :     1.612064  p :     4.465913
      px      :     1.551324
      py      :     1.302525
      dz2     :     0.016766  d :     0.103497
      dxz     :     0.018977
      dyz     :     0.007124
      dx2y2   :     0.025527
      dxy     :     0.035104
      f0      :     0.001599  f :     0.017233
      f+1     :     0.001924
      f-1     :     0.002453
      f+2     :     0.000886
      f-2     :     0.001718
      f+3     :     0.006175
      f-3     :     0.002478
 50 H s       :     0.635580  s :     0.635580
      pz      :     0.131197  p :     0.413756
      px      :     0.159346
      py      :     0.123213
      dz2     :     0.013827  d :     0.107469
      dxz     :     0.016895
      dyz     :     0.021508
      dx2y2   :     0.029400
      dxy     :     0.025839
 51 H s       :     0.604110  s :     0.604110
      pz      :     0.111700  p :     0.460871
      px      :     0.124595
      py      :     0.224575
      dz2     :     0.009292  d :     0.101441
      dxz     :     0.007148
      dyz     :     0.028487
      dx2y2   :     0.025506
      dxy     :     0.031008
 52 O s       :     3.214865  s :     3.214865
      pz      :     1.597054  p :     4.491099
      px      :     1.299291
      py      :     1.594754
      dz2     :     0.006492  d :     0.079695
      dxz     :     0.018217
      dyz     :     0.012708
      dx2y2   :     0.025053
      dxy     :     0.017225
      f0      :     0.001938  f :     0.015636
      f+1     :     0.000973
      f-1     :     0.000557
      f+2     :     0.002660
      f-2     :     0.004817
      f+3     :     0.003282
      f-3     :     0.001409
 53 H s       :     0.621067  s :     0.621067
      pz      :     0.111154  p :     0.394511
      px      :     0.180564
      py      :     0.102792
      dz2     :     0.010527  d :     0.094335
      dxz     :     0.031032
      dyz     :     0.002031
      dx2y2   :     0.021364
      dxy     :     0.029381
 54 H s       :     0.622476  s :     0.622476
      pz      :     0.127461  p :     0.355363
      px      :     0.095356
      py      :     0.132546
      dz2     :     0.018201  d :     0.093220
      dxz     :     0.018037
      dyz     :     0.016970
      dx2y2   :     0.021422
      dxy     :     0.018590
 55 O s       :     3.195976  s :     3.195976
      pz      :     1.502555  p :     4.489316
      px      :     1.677031
      py      :     1.309731
      dz2     :     0.017356  d :     0.067638
      dxz     :     0.001770
      dyz     :     0.026824
      dx2y2   :     0.019659
      dxy     :     0.002030
      f0      :     0.002832  f :     0.016038
      f+1     :     0.000184
      f-1     :     0.006549
      f+2     :     0.002444
      f-2     :     0.000284
      f+3     :     0.001015
      f-3     :     0.002730
 56 H s       :     0.629659  s :     0.629659
      pz      :     0.105542  p :     0.382443
      px      :     0.118396
      py      :     0.158505
      dz2     :     0.008527  d :     0.100589
      dxz     :     0.002021
      dyz     :     0.032415
      dx2y2   :     0.023051
      dxy     :     0.034575
 57 H s       :     0.595284  s :     0.595284
      pz      :     0.203125  p :     0.418517
      px      :     0.110825
      py      :     0.104568
      dz2     :     0.030810  d :     0.094520
      dxz     :     0.024286
      dyz     :     0.021940
      dx2y2   :     0.007672
      dxy     :     0.009811
 58 O s       :     3.199688  s :     3.199688
      pz      :     1.616113  p :     4.454517
      px      :     1.362689
      py      :     1.475716
      dz2     :     0.008702  d :     0.072050
      dxz     :     0.008746
      dyz     :     0.015937
      dx2y2   :     0.028998
      dxy     :     0.009667
      f0      :     0.001918  f :     0.016883
      f+1     :     0.000689
      f-1     :     0.000655
      f+2     :     0.004749
      f-2     :     0.002724
      f+3     :     0.005088
      f-3     :     0.001060
 59 H s       :     0.641620  s :     0.641620
      pz      :     0.137674  p :     0.398568
      px      :     0.093987
      py      :     0.166907
      dz2     :     0.018801  d :     0.106979
      dxz     :     0.010086
      dyz     :     0.027490
      dx2y2   :     0.029351
      dxy     :     0.021250
 60 H s       :     0.614012  s :     0.614012
      pz      :     0.114068  p :     0.362295
      px      :     0.159951
      py      :     0.088277
      dz2     :     0.011825  d :     0.095050
      dxz     :     0.030382
      dyz     :     0.002707
      dx2y2   :     0.023934
      dxy     :     0.026201
 61 O s       :     3.176926  s :     3.176926
      pz      :     1.514595  p :     4.438497
      px      :     1.312256
      py      :     1.611646
      dz2     :     0.008789  d :     0.077963
      dxz     :     0.033691
      dyz     :     0.014938
      dx2y2   :     0.010771
      dxy     :     0.009774
      f0      :     0.002142  f :     0.017568
      f+1     :     0.003093
      f-1     :     0.001631
      f+2     :     0.004621
      f-2     :     0.003074
      f+3     :     0.001194
      f-3     :     0.001813
 62 H s       :     0.626090  s :     0.626090
      pz      :     0.142662  p :     0.371756
      px      :     0.121186
      py      :     0.107908
      dz2     :     0.022542  d :     0.098381
      dxz     :     0.026477
      dyz     :     0.013579
      dx2y2   :     0.014829
      dxy     :     0.020953
 63 H s       :     0.619629  s :     0.619629
      pz      :     0.120459  p :     0.380982
      px      :     0.130130
      py      :     0.130394
      dz2     :     0.013162  d :     0.101536
      dxz     :     0.026271
      dyz     :     0.011383
      dx2y2   :     0.026327
      dxy     :     0.024393
 64 O s       :     3.202848  s :     3.202848
      pz      :     1.666519  p :     4.536507
      px      :     1.585603
      py      :     1.284386
      dz2     :     0.008818  d :     0.066639
      dxz     :     0.004898
      dyz     :     0.011929
      dx2y2   :     0.014313
      dxy     :     0.026681
      f0      :     0.001727  f :     0.015377
      f+1     :     0.000971
      f-1     :     0.000608
      f+2     :     0.001840
      f-2     :     0.003387
      f+3     :     0.005414
      f-3     :     0.001430
 65 H s       :     0.608691  s :     0.608691
      pz      :     0.122679  p :     0.391950
      px      :     0.138862
      py      :     0.130409
      dz2     :     0.012214  d :     0.092978
      dxz     :     0.012588
      dyz     :     0.020278
      dx2y2   :     0.023873
      dxy     :     0.024025
 66 H s       :     0.632669  s :     0.632669
      pz      :     0.124181  p :     0.390982
      px      :     0.125326
      py      :     0.141475
      dz2     :     0.011907  d :     0.104896
      dxz     :     0.006799
      dyz     :     0.030438
      dx2y2   :     0.024883
      dxy     :     0.030868
 67 O s       :     3.148041  s :     3.148041
      pz      :     1.437356  p :     4.422023
      px      :     1.484845
      py      :     1.499822
      dz2     :     0.031082  d :     0.109584
      dxz     :     0.027135
      dyz     :     0.017855
      dx2y2   :     0.006278
      dxy     :     0.027233
      f0      :     0.003648  f :     0.021151
      f+1     :     0.005468
      f-1     :     0.004163
      f+2     :     0.001558
      f-2     :     0.001738
      f+3     :     0.002774
      f-3     :     0.001803
 68 H s       :     0.615526  s :     0.615526
      pz      :     0.222699  p :     0.471754
      px      :     0.139480
      py      :     0.109575
      dz2     :     0.037209  d :     0.109584
      dxz     :     0.029656
      dyz     :     0.029781
      dx2y2   :     0.006024
      dxy     :     0.006913
 69 H s       :     0.593790  s :     0.593790
      pz      :     0.093422  p :     0.446687
      px      :     0.166981
      py      :     0.186283
      dz2     :     0.008084  d :     0.101580
      dxz     :     0.015898
      dyz     :     0.016736
      dx2y2   :     0.036383
      dxy     :     0.024479
 70 O s       :     3.214042  s :     3.214042
      pz      :     1.621985  p :     4.508817
      px      :     1.538642
      py      :     1.348190
      dz2     :     0.010933  d :     0.080087
      dxz     :     0.018077
      dyz     :     0.008083
      dx2y2   :     0.018791
      dxy     :     0.024204
      f0      :     0.001113  f :     0.019000
      f+1     :     0.001444
      f-1     :     0.002212
      f+2     :     0.002157
      f-2     :     0.002793
      f+3     :     0.005261
      f-3     :     0.004020
 71 H s       :     0.613830  s :     0.613830
      pz      :     0.150045  p :     0.418835
      px      :     0.174614
      py      :     0.094176
      dz2     :     0.020449  d :     0.100340
      dxz     :     0.023616
      dyz     :     0.011400
      dx2y2   :     0.025869
      dxy     :     0.019007
 72 H s       :     0.604111  s :     0.604111
      pz      :     0.117741  p :     0.479687
      px      :     0.147129
      py      :     0.214818
      dz2     :     0.008293  d :     0.104543
      dxz     :     0.005239
      dyz     :     0.032853
      dx2y2   :     0.025510
      dxy     :     0.032648
 73 O s       :     3.136891  s :     3.136891
      pz      :     1.444091  p :     4.314298
      px      :     1.486771
      py      :     1.383436
      dz2     :     0.040090  d :     0.130920
      dxz     :     0.027731
      dyz     :     0.020766
      dx2y2   :     0.011065
      dxy     :     0.031267
      f0      :     0.004874  f :     0.025591
      f+1     :     0.006473
      f-1     :     0.002887
      f+2     :     0.001748
      f-2     :     0.004155
      f+3     :     0.004544
      f-3     :     0.000909
 74 H s       :     0.601688  s :     0.601688
      pz      :     0.097203  p :     0.345665
      px      :     0.105549
      py      :     0.142914
      dz2     :     0.008943  d :     0.093723
      dxz     :     0.009326
      dyz     :     0.024311
      dx2y2   :     0.028274
      dxy     :     0.022868
 75 H s       :     0.630769  s :     0.630769
      pz      :     0.205163  p :     0.470021
      px      :     0.145036
      py      :     0.119822
      dz2     :     0.039180  d :     0.118847
      dxz     :     0.029226
      dyz     :     0.025628
      dx2y2   :     0.013919
      dxy     :     0.010895
 76 O s       :     3.226219  s :     3.226219
      pz      :     1.685947  p :     4.532359
      px      :     1.309632
      py      :     1.536779
      dz2     :     0.009494  d :     0.058279
      dxz     :     0.003659
      dyz     :     0.002965
      dx2y2   :     0.010231
      dxy     :     0.031929
      f0      :     0.001630  f :     0.016675
      f+1     :     0.002113
      f-1     :     0.001274
      f+2     :     0.000411
      f-2     :     0.000818
      f+3     :     0.004911
      f-3     :     0.005517
 77 H s       :     0.611714  s :     0.611714
      pz      :     0.111807  p :     0.363733
      px      :     0.136827
      py      :     0.115099
      dz2     :     0.010345  d :     0.095434
      dxz     :     0.026736
      dyz     :     0.007407
      dx2y2   :     0.022043
      dxy     :     0.028904
 78 H s       :     0.618475  s :     0.618475
      pz      :     0.108441  p :     0.366841
      px      :     0.104461
      py      :     0.153939
      dz2     :     0.008335  d :     0.096211
      dxz     :     0.015312
      dyz     :     0.018852
      dx2y2   :     0.029248
      dxy     :     0.024464
 79 O s       :     3.207611  s :     3.207611
      pz      :     1.504133  p :     4.520825
      px      :     1.640520
      py      :     1.376171
      dz2     :     0.016277  d :     0.076647
      dxz     :     0.009188
      dyz     :     0.024566
      dx2y2   :     0.014150
      dxy     :     0.012465
      f0      :     0.003290  f :     0.018115
      f+1     :     0.001803
      f-1     :     0.005734
      f+2     :     0.001875
      f-2     :     0.001595
      f+3     :     0.001846
      f-3     :     0.001971
 80 H s       :     0.615834  s :     0.615834
      pz      :     0.121248  p :     0.443489
      px      :     0.126822
      py      :     0.195419
      dz2     :     0.009712  d :     0.099966
      dxz     :     0.006634
      dyz     :     0.029348
      dx2y2   :     0.025796
      dxy     :     0.028477
 81 H s       :     0.620734  s :     0.620734
      pz      :     0.178038  p :     0.388167
      px      :     0.114720
      py      :     0.095409
      dz2     :     0.032980  d :     0.098777
      dxz     :     0.025648
      dyz     :     0.022673
      dx2y2   :     0.009143
      dxy     :     0.008333
 82 O s       :     3.170080  s :     3.170080
      pz      :     1.471557  p :     4.476649
      px      :     1.459474
      py      :     1.545619
      dz2     :     0.005469  d :     0.078972
      dxz     :     0.021137
      dyz     :     0.020821
      dx2y2   :     0.021789
      dxy     :     0.009757
      f0      :     0.002247  f :     0.016794
      f+1     :     0.000921
      f-1     :     0.001757
      f+2     :     0.004591
      f-2     :     0.002666
      f+3     :     0.001783
      f-3     :     0.002828
 83 H s       :     0.616208  s :     0.616208
      pz      :     0.111867  p :     0.377845
      px      :     0.157236
      py      :     0.108742
      dz2     :     0.020289  d :     0.102523
      dxz     :     0.024032
      dyz     :     0.011583
      dx2y2   :     0.022589
      dxy     :     0.024030
 84 H s       :     0.630383  s :     0.630383
      pz      :     0.145650  p :     0.421510
      px      :     0.106211
      py      :     0.169649
      dz2     :     0.028074  d :     0.107888
      dxz     :     0.015376
      dyz     :     0.026012
      dx2y2   :     0.019976
      dxy     :     0.018450
 85 O s       :     3.235928  s :     3.235928
      pz      :     1.409157  p :     4.519790
      px      :     1.623827
      py      :     1.486806
      dz2     :     0.025515  d :     0.065077
      dxz     :     0.008885
      dyz     :     0.010542
      dx2y2   :     0.005699
      dxy     :     0.014435
      f0      :     0.003957  f :     0.017061
      f+1     :     0.004472
      f-1     :     0.002338
      f+2     :     0.000326
      f-2     :     0.001980
      f+3     :     0.003397
      f-3     :     0.000590
 86 H s       :     0.626331  s :     0.626331
      pz      :     0.087713  p :     0.378885
      px      :     0.136605
      py      :     0.154568
      dz2     :     0.012748  d :     0.098589
      dxz     :     0.009240
      dyz     :     0.018367
      dx2y2   :     0.031154
      dxy     :     0.027080
 87 H s       :     0.617364  s :     0.617364
      pz      :     0.162227  p :     0.352852
      px      :     0.105441
      py      :     0.085185
      dz2     :     0.031033  d :     0.086922
      dxz     :     0.027000
      dyz     :     0.021747
      dx2y2   :     0.003489
      dxy     :     0.003653
 88 O s       :     3.204339  s :     3.204339
      pz      :     1.500948  p :     4.515960
      px      :     1.491879
      py      :     1.523133
      dz2     :     0.020847  d :     0.069276
      dxz     :     0.002517
      dyz     :     0.021003
      dx2y2   :     0.007173
      dxy     :     0.017737
      f0      :     0.001818  f :     0.017019
      f+1     :     0.002871
      f-1     :     0.005093
      f+2     :     0.001690
      f-2     :     0.000782
      f+3     :     0.000531
      f-3     :     0.004234
 89 H s       :     0.598461  s :     0.598461
      pz      :     0.216949  p :     0.448166
      px      :     0.091225
      py      :     0.139991
      dz2     :     0.032638  d :     0.094729
      dxz     :     0.021168
      dyz     :     0.025451
      dx2y2   :     0.007183
      dxy     :     0.008288
 90 H s       :     0.642770  s :     0.642770
      pz      :     0.103417  p :     0.398927
      px      :     0.170630
      py      :     0.124879
      dz2     :     0.008654  d :     0.105559
      dxz     :     0.024541
      dyz     :     0.009153
      dx2y2   :     0.035881
      dxy     :     0.027330
 91 O s       :     3.242705  s :     3.242705
      pz      :     1.512414  p :     4.525970
      px      :     1.547725
      py      :     1.465831
      dz2     :     0.003358  d :     0.066503
      dxz     :     0.020339
      dyz     :     0.017141
      dx2y2   :     0.020606
      dxy     :     0.005059
      f0      :     0.001931  f :     0.018302
      f+1     :     0.001937
      f-1     :     0.000967
      f+2     :     0.006150
      f-2     :     0.001711
      f+3     :     0.001279
      f-3     :     0.004328
 92 H s       :     0.601319  s :     0.601319
      pz      :     0.092892  p :     0.344886
      px      :     0.090162
      py      :     0.161833
      dz2     :     0.013187  d :     0.088909
      dxz     :     0.004098
      dyz     :     0.024923
      dx2y2   :     0.022629
      dxy     :     0.024073
 93 H s       :     0.620744  s :     0.620744
      pz      :     0.147778  p :     0.427522
      px      :     0.163071
      py      :     0.116673
      dz2     :     0.026070  d :     0.103203
      dxz     :     0.023694
      dyz     :     0.016224
      dx2y2   :     0.018768
      dxy     :     0.018446
 94 O s       :     3.208264  s :     3.208264
      pz      :     1.499138  p :     4.410656
      px      :     1.321600
      py      :     1.589918
      dz2     :     0.008844  d :     0.095152
      dxz     :     0.031298
      dyz     :     0.025920
      dx2y2   :     0.013836
      dxy     :     0.015253
      f0      :     0.002421  f :     0.020572
      f+1     :     0.002638
      f-1     :     0.001997
      f+2     :     0.005209
      f-2     :     0.004960
      f+3     :     0.001829
      f-3     :     0.001517
 95 H s       :     0.621068  s :     0.621068
      pz      :     0.138323  p :     0.402624
      px      :     0.142676
      py      :     0.121625
      dz2     :     0.019054  d :     0.108512
      dxz     :     0.031533
      dyz     :     0.009168
      dx2y2   :     0.019130
      dxy     :     0.029627
 96 H s       :     0.596562  s :     0.596562
      pz      :     0.130278  p :     0.336479
      px      :     0.090863
      py      :     0.115337
      dz2     :     0.021453  d :     0.087267
      dxz     :     0.018267
      dyz     :     0.017525
      dx2y2   :     0.016201
      dxy     :     0.013820
 97 O s       :     3.178326  s :     3.178326
      pz      :     1.521717  p :     4.431468
      px      :     1.502975
      py      :     1.406776
      dz2     :     0.012690  d :     0.096008
      dxz     :     0.022704
      dyz     :     0.020951
      dx2y2   :     0.007653
      dxy     :     0.032010
      f0      :     0.000380  f :     0.021322
      f+1     :     0.004003
      f-1     :     0.003399
      f+2     :     0.002497
      f-2     :     0.004385
      f+3     :     0.002450
      f-3     :     0.004208
 98 H s       :     0.634886  s :     0.634886
      pz      :     0.106487  p :     0.392013
      px      :     0.161790
      py      :     0.123737
      dz2     :     0.009422  d :     0.105594
      dxz     :     0.019697
      dyz     :     0.015275
      dx2y2   :     0.035311
      dxy     :     0.025888
 99 H s       :     0.598130  s :     0.598130
      pz      :     0.158106  p :     0.421374
      px      :     0.119142
      py      :     0.144127
      dz2     :     0.026408  d :     0.094624
      dxz     :     0.016390
      dyz     :     0.020337
      dx2y2   :     0.013530
      dxy     :     0.017959
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556 Q 
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560 Q 
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562 Q 
563 Q 
564 Q 
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567 Q 
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569 Q 
570 Q 
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572 Q 
573 Q 
574 Q 
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630 Q 
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632 Q 
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645 Q 
646 Q 
647 Q 
648 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      6.2451     6.0000    -0.2451     3.7414     3.7414    -0.0000
  1 H      0.8550     1.0000     0.1450     1.0044     1.0044    -0.0000
  2 H      0.6817     1.0000     0.3183     0.8427     0.8427     0.0000
  3 C      6.1581     6.0000    -0.1581     3.5923     3.5923    -0.0000
  4 H      0.8093     1.0000     0.1907     0.9242     0.9242     0.0000
  5 H      0.8518     1.0000     0.1482     1.0262     1.0262    -0.0000
  6 C      6.2143     6.0000    -0.2143     3.3979     3.3979    -0.0000
  7 H      0.8158     1.0000     0.1842     0.9713     0.9713    -0.0000
  8 H      0.8497     1.0000     0.1503     1.0140     1.0140    -0.0000
  9 C      6.1515     6.0000    -0.1515     3.7204     3.7204    -0.0000
 10 H      0.8428     1.0000     0.1572     0.9883     0.9883    -0.0000
 11 H      0.8234     1.0000     0.1766     0.9713     0.9713     0.0000
 12 O      8.4906     8.0000    -0.4906     1.9457     1.9457    -0.0000
 13 H      0.8205     1.0000     0.1795     1.0117     1.0117     0.0000
 14 O      8.5120     8.0000    -0.5120     1.8009     1.8009     0.0000
 15 H      0.8091     1.0000     0.1909     1.0484     1.0484     0.0000
 16 O      8.5290     8.0000    -0.5290     1.9100     1.9100     0.0000
 17 H      0.7768     1.0000     0.2232     0.9951     0.9951     0.0000
 18 H      0.7273     1.0000     0.2727     0.9690     0.9690     0.0000
 19 O      8.4127     8.0000    -0.4127     1.8671     1.8671    -0.0000
 20 H      0.8244     1.0000     0.1756     1.0373     1.0373    -0.0000
 21 H      0.7911     1.0000     0.2089     1.0131     1.0131    -0.0000
 22 O      8.6169     8.0000    -0.6169     1.9014     1.9014    -0.0000
 23 H      0.7387     1.0000     0.2613     0.9633     0.9633    -0.0000
 24 H      0.7243     1.0000     0.2757     0.9581     0.9581    -0.0000
 25 O      8.5166     8.0000    -0.5166     1.9477     1.9477     0.0000
 26 H      0.7207     1.0000     0.2793     0.9734     0.9734    -0.0000
 27 H      0.7670     1.0000     0.2330     1.0129     1.0129     0.0000
 28 O      8.3915     8.0000    -0.3915     1.9349     1.9349    -0.0000
 29 H      0.8113     1.0000     0.1887     1.0043     1.0043    -0.0000
 30 H      0.7814     1.0000     0.2186     0.9995     0.9995     0.0000
 31 O      8.5685     8.0000    -0.5685     2.0766     2.0766    -0.0000
 32 H      0.7437     1.0000     0.2563     0.9719     0.9719    -0.0000
 33 H      0.7325     1.0000     0.2675     0.9619     0.9619    -0.0000
 34 O      8.4984     8.0000    -0.4984     1.9369     1.9369    -0.0000
 35 H      0.7157     1.0000     0.2843     0.9570     0.9570    -0.0000
 36 H      0.7357     1.0000     0.2643     0.9656     0.9656    -0.0000
 37 O      8.5509     8.0000    -0.5509     1.8279     1.8279     0.0000
 38 H      0.6970     1.0000     0.3030     0.9504     0.9504     0.0000
 39 H      0.7594     1.0000     0.2406     0.9699     0.9699     0.0000
 40 O      8.5671     8.0000    -0.5671     1.9180     1.9180     0.0000
 41 H      0.7289     1.0000     0.2711     0.9576     0.9576     0.0000
 42 H      0.7022     1.0000     0.2978     0.9320     0.9320    -0.0000
 43 O      8.6427     8.0000    -0.6427     1.8086     1.8086     0.0000
 44 H      0.6769     1.0000     0.3231     0.9680     0.9680     0.0000
 45 H      0.6792     1.0000     0.3208     0.9254     0.9254     0.0000
 46 O      8.5951     8.0000    -0.5951     1.9072     1.9072     0.0000
 47 H      0.6879     1.0000     0.3121     0.9347     0.9347     0.0000
 48 H      0.6682     1.0000     0.3318     0.9183     0.9183     0.0000
 49 O      8.5944     8.0000    -0.5944     1.9542     1.9542    -0.0000
 50 H      0.7442     1.0000     0.2558     0.9843     0.9843    -0.0000
 51 H      0.6901     1.0000     0.3099     0.9572     0.9572    -0.0000
 52 O      8.5295     8.0000    -0.5295     1.9318     1.9318    -0.0000
 53 H      0.6828     1.0000     0.3172     0.9277     0.9277    -0.0000
 54 H      0.7482     1.0000     0.2518     0.9999     0.9999    -0.0000
 55 O      8.6031     8.0000    -0.6031     1.8766     1.8766    -0.0000
 56 H      0.7296     1.0000     0.2704     0.9853     0.9853    -0.0000
 57 H      0.6858     1.0000     0.3142     0.9296     0.9296     0.0000
 58 O      8.5175     8.0000    -0.5175     1.9164     1.9164    -0.0000
 59 H      0.7925     1.0000     0.2075     1.0034     1.0034    -0.0000
 60 H      0.6606     1.0000     0.3394     0.8979     0.8979     0.0000
 61 O      8.5441     8.0000    -0.5441     1.9347     1.9347     0.0000
 62 H      0.7262     1.0000     0.2738     0.9686     0.9686     0.0000
 63 H      0.6835     1.0000     0.3165     0.9390     0.9390    -0.0000
 64 O      8.6535     8.0000    -0.6535     1.8339     1.8339     0.0000
 65 H      0.6647     1.0000     0.3353     0.9618     0.9618    -0.0000
 66 H      0.6852     1.0000     0.3148     0.9244     0.9244    -0.0000
 67 O      8.6564     8.0000    -0.6564     1.9243     1.9243     0.0000
 68 H      0.6948     1.0000     0.3052     0.8765     0.8765     0.0000
 69 H      0.6797     1.0000     0.3203     0.9513     0.9513     0.0000
 70 O      8.5818     8.0000    -0.5818     1.7989     1.7989    -0.0000
 71 H      0.7432     1.0000     0.2568     1.0204     1.0204    -0.0000
 72 H      0.7156     1.0000     0.2844     0.9149     0.9149     0.0000
 73 O      8.4193     8.0000    -0.4193     1.9636     1.9636    -0.0000
 74 H      0.7200     1.0000     0.2800     0.9524     0.9524     0.0000
 75 H      0.8099     1.0000     0.1901     1.0139     1.0139     0.0000
 76 O      8.6637     8.0000    -0.6637     1.8269     1.8269     0.0000
 77 H      0.6498     1.0000     0.3502     0.9060     0.9060    -0.0000
 78 H      0.6790     1.0000     0.3210     0.9152     0.9152     0.0000
 79 O      8.5391     8.0000    -0.5391     1.8674     1.8674     0.0000
 80 H      0.7334     1.0000     0.2666     1.0158     1.0158     0.0000
 81 H      0.7350     1.0000     0.2650     0.9976     0.9976     0.0000
 82 O      8.5753     8.0000    -0.5753     1.8569     1.8569     0.0000
 83 H      0.6735     1.0000     0.3265     0.8965     0.8965    -0.0000
 84 H      0.7456     1.0000     0.2544     0.9915     0.9915     0.0000
 85 O      8.5426     8.0000    -0.5426     1.8859     1.8859     0.0000
 86 H      0.7193     1.0000     0.2807     0.9712     0.9712     0.0000
 87 H      0.7484     1.0000     0.2516     0.9726     0.9726     0.0000
 88 O      8.5747     8.0000    -0.5747     1.8740     1.8740    -0.0000
 89 H      0.6676     1.0000     0.3324     0.9156     0.9156    -0.0000
 90 H      0.7819     1.0000     0.2181     1.0110     1.0110     0.0000
 91 O      8.5924     8.0000    -0.5924     1.8492     1.8492    -0.0000
 92 H      0.6658     1.0000     0.3342     0.9121     0.9121     0.0000
 93 H      0.7506     1.0000     0.2494     1.0021     1.0021    -0.0000
 94 O      8.5529     8.0000    -0.5529     1.9707     1.9707     0.0000
 95 H      0.7462     1.0000     0.2538     0.9738     0.9738     0.0000
 96 H      0.6821     1.0000     0.3179     0.9295     0.9295     0.0000
 97 O      8.5203     8.0000    -0.5203     1.8493     1.8493     0.0000
 98 H      0.8206     1.0000     0.1794     1.0253     1.0253     0.0000
 99 H      0.6733     1.0000     0.3267     0.9153     0.9153     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
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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
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
637 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
638 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
639 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
640 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
641 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
642 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
643 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
644 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
645 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
646 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
647 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
648 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0002 B(  0-C ,  2-H ) :   0.9310 B(  0-C ,  3-C ) :   0.7808 
B(  0-C , 14-O ) :   0.7797 B(  3-C ,  4-H ) :   0.9941 B(  3-C ,  5-H ) :   1.0168 
B(  3-C ,  6-C ) :   0.8261 B(  6-C ,  7-H ) :   1.0012 B(  6-C ,  8-H ) :   0.9896 
B(  6-C ,  9-C ) :   0.7500 B(  9-C , 10-H ) :   1.0050 B(  9-C , 11-H ) :   1.0374 
B(  9-C , 12-O ) :   0.8769 B( 12-O , 13-H ) :   0.9731 B( 14-O , 15-H ) :   0.9732 
B( 16-O , 17-H ) :   0.9704 B( 16-O , 18-H ) :   0.9182 B( 19-O , 20-H ) :   0.9659 
B( 19-O , 21-H ) :   0.9493 B( 22-O , 23-H ) :   0.9334 B( 22-O , 24-H ) :   0.9052 
B( 25-O , 26-H ) :   0.9246 B( 25-O , 27-H ) :   0.9401 B( 28-O , 29-H ) :   0.9853 
B( 28-O , 30-H ) :   0.9550 B( 31-O , 32-H ) :   0.9260 B( 31-O , 33-H ) :   0.9280 
B( 34-O , 35-H ) :   0.9414 B( 34-O , 36-H ) :   0.9512 B( 37-O , 38-H ) :   0.9362 
B( 37-O , 39-H ) :   0.9031 B( 40-O , 41-H ) :   0.9463 B( 40-O , 42-H ) :   0.8846 
B( 43-O , 44-H ) :   0.8770 B( 43-O , 45-H ) :   0.9098 B( 46-O , 47-H ) :   0.9277 
B( 46-O , 48-H ) :   0.9127 B( 49-O , 50-H ) :   0.9488 B( 49-O , 51-H ) :   0.9082 
B( 52-O , 53-H ) :   0.8930 B( 52-O , 54-H ) :   0.9773 B( 55-O , 56-H ) :   0.9742 
B( 55-O , 57-H ) :   0.8762 B( 58-O , 59-H ) :   0.9871 B( 58-O , 60-H ) :   0.8864 
B( 61-O , 62-H ) :   0.9572 B( 61-O , 63-H ) :   0.9335 B( 64-O , 65-H ) :   0.9102 
B( 64-O , 66-H ) :   0.9132 B( 67-O , 68-H ) :   0.8766 B( 67-O , 69-H ) :   0.9030 
B( 70-O , 71-H ) :   0.9612 B( 70-O , 72-H ) :   0.8362 B( 73-O , 74-H ) :   0.9367 
B( 73-O , 75-H ) :   0.9537 B( 76-O , 77-H ) :   0.9026 B( 76-O , 78-H ) :   0.8972 
B( 79-O , 80-H ) :   0.9211 B( 79-O , 81-H ) :   0.9671 B( 82-O , 83-H ) :   0.8841 
B( 82-O , 84-H ) :   0.9542 B( 85-O , 86-H ) :   0.9546 B( 85-O , 87-H ) :   0.9119 
B( 88-O , 89-H ) :   0.8473 B( 88-O , 90-H ) :   0.9996 B( 91-O , 92-H ) :   0.9006 
B( 91-O , 93-H ) :   0.9343 B( 94-O , 95-H ) :   0.9672 B( 94-O , 96-H ) :   0.9196 
B( 97-O , 98-H ) :   1.0008 B( 97-O , 99-H ) :   0.8729 

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

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

Total SCF time: 0 days 0 hours 9 min 4 sec 

Total time                  ....     544.203 sec
Sum of individual times     ....     528.246 sec  ( 97.1%)

Fock matrix formation       ....     467.551 sec  ( 85.9%)
  Split-RI-J                ....      39.022 sec  (  8.3% of F)
  Chain of spheres X        ....     393.602 sec  ( 84.2% of F)
  XC integration            ....      27.471 sec  (  5.9% of F)
    Basis function eval.    ....       5.294 sec  ( 19.3% of XC)
    Density eval.           ....      10.862 sec  ( 39.5% of XC)
    XC-Functional eval.     ....       0.286 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.189 sec  ( 26.2% of XC)
Diagonalization             ....       9.730 sec  (  1.8%)
Density matrix formation    ....       1.747 sec  (  0.3%)
Population analysis         ....       3.043 sec  (  0.6%)
Initial guess               ....       4.938 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.631 sec  (  2.0%)
SOSCF solution              ....      10.168 sec  (  1.9%)
Grid generation             ....      20.438 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 965.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2626.621570059020
-------------------------   --------------------



           ************************************************************
           *        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                  ...  649
Basis set dimensions             ... 2488
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 24.1 sec)
RI-J gradient            (SHARK) ... done (  9.2 sec)
COSX-gradient                    ... done (101.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1647 FIXED CARTESIAN COORDINATES
   1   C   :   -0.013301771   -0.022936380   -0.005108278
   2   H   :    0.009356237    0.017958813    0.001624867
   3   H   :   -0.003970977    0.011534807    0.010685338
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   5   H   :   -0.024034808   -0.006925740    0.034099043
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   8   H   :   -0.004118623   -0.003797798   -0.002462160
   9   H   :   -0.011065765    0.016282029    0.006271427
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  11   H   :    0.001517827    0.002923676    0.001531977
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  14   H   :   -0.002784420    0.008825659   -0.013373062
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  16   H   :    0.005893618    0.002842855    0.007647790
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  22   H   :    0.003022014   -0.016873497    0.003439502
  23   O   :   -0.004938307    0.011014072    0.008912867
  24   H   :   -0.000921853   -0.004728365   -0.002036689
  25   H   :    0.010170919   -0.009140182   -0.013580699
  26   O   :    0.021117988    0.017386010    0.009408166
  27   H   :   -0.014214309   -0.000364632   -0.010743807
  28   H   :   -0.008588208   -0.018326310   -0.002297931
  29   O   :   -0.000208209    0.000829503   -0.020139407
  30   H   :   -0.011898593   -0.007230708    0.010735575
  31   H   :    0.008102958    0.008593581    0.013538470
  32   O   :   -0.013534435    0.006576031    0.005889302
  33   H   :    0.009311372   -0.001996676    0.002830433
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  35   O   :    0.019138256   -0.006280659    0.002389563
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  37   H   :   -0.037282503    0.008435411   -0.007111112
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  52   H   :    0.005433463    0.011709072   -0.005312173
  53   O   :   -0.004803010   -0.004268432   -0.004366422
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  55   H   :   -0.016702590   -0.016272111   -0.000456701
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  57   H   :    0.001917921    0.008595069    0.003723817
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  60   H   :   -0.006490329    0.019008751   -0.013783930
  61   H   :   -0.003093951    0.003601376   -0.006899067
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  63   H   :   -0.003923479    0.007513205   -0.001660951
  64   H   :    0.015025504    0.014847263   -0.008440499
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 561   Q   :   -0.164934051    0.166392654    0.148972420
 562   Q   :   -0.104724266   -0.184546523   -0.047422431
 563   Q   :   -0.202345094   -0.153586871   -0.064011288
 564   Q   :    0.057265525    0.215093834   -0.136877258
 565   Q   :    0.142642453   -0.057932913    0.202821706
 566   Q   :   -0.214595514   -0.009559255    0.190097075
 567   Q   :    0.164635610   -0.243255078   -0.037623595
 568   Q   :    0.057077947    0.254224214   -0.149938692
 569   Q   :   -0.197783941    0.099462983   -0.166900641
 570   Q   :    0.253836933   -0.100806048   -0.088074510
 571   Q   :   -0.055762617    0.000496151    0.262858677
 572   Q   :    0.164756791    0.092687350    0.234639466
 573   Q   :   -0.138353877    0.170601281   -0.148869979
 574   Q   :   -0.021844342   -0.270912979   -0.094824396
 575   Q   :    0.220107652    0.002271859   -0.090850676
 576   Q   :   -0.201049777   -0.097691602   -0.036239019
 577   Q   :   -0.017842153    0.096168753    0.116989464
 578   Q   :   -0.167537756    0.138507721    0.211703657
 579   Q   :   -0.162067232   -0.183003968   -0.217864537
 580   Q   :    0.332381060    0.050371190    0.004378502
 581   Q   :    0.110148056    0.110089374   -0.230306949
 582   Q   :   -0.249603452    0.097746388    0.097212083
 583   Q   :    0.121363249   -0.201789152    0.129590695
 584   Q   :    0.094830771   -0.294727221   -0.057183053
 585   Q   :    0.146260287    0.240498787   -0.067056137
 586   Q   :   -0.238565616    0.041321504    0.129029620
 587   Q   :   -0.138630540    0.284897216   -0.080324325
 588   Q   :    0.116607069   -0.196797170   -0.197787491
 589   Q   :    0.019843859   -0.086946860    0.274244777
 590   Q   :   -0.186515344   -0.198229980    0.124956206
 591   Q   :   -0.069961223    0.151538564   -0.178530851
 592   Q   :    0.250702944    0.034480917    0.050510226
 593   Q   :   -0.226202580    0.123515477    0.121920008
 594   Q   :    0.103724712    0.036654678   -0.246916689
 595   Q   :    0.116850740   -0.152851307    0.132935439
 596   Q   :    0.094509294    0.208194448    0.153491768
 597   Q   :    0.113442003   -0.205830322   -0.114703046
 598   Q   :   -0.207197318    0.008405259   -0.035778206
 599   Q   :    0.269473502    0.058043870   -0.086558091
 600   Q   :   -0.043971081   -0.249049543    0.138232033
 601   Q   :   -0.224163168    0.175575548   -0.048142502
 602   Q   :   -0.127150494   -0.145850122   -0.183260890
 603   Q   :    0.120582692   -0.073104683    0.208383105
 604   Q   :    0.005466602    0.210452300   -0.015937975
 605   Q   :   -0.061406899   -0.263065722    0.029097086
 606   Q   :   -0.173913400    0.181692026    0.056604681
 607   Q   :    0.234616192    0.075266143   -0.079822317
 608   Q   :   -0.278509333   -0.086295915    0.030346915
 609   Q   :    0.123535794    0.265767693   -0.056368332
 610   Q   :    0.157626779   -0.177374115    0.023636252
 611   Q   :   -0.141567970    0.271392735    0.045652665
 612   Q   :    0.143706050   -0.074265532   -0.258240359
 613   Q   :   -0.008285486   -0.186922058    0.210924040
 614   Q   :    0.002654362    0.236367144   -0.190650896
 615   Q   :    0.114696997   -0.230489733   -0.017047271
 616   Q   :   -0.110801867    0.005228443    0.205422951
 617   Q   :   -0.286067814   -0.018624243   -0.084552285
 618   Q   :    0.122752492    0.211372246    0.087823788
 619   Q   :    0.158076932   -0.181562435   -0.002141294
 620   Q   :    0.205053091   -0.193322862   -0.025953380
 621   Q   :   -0.106602443    0.169920219   -0.180704224
 622   Q   :   -0.097125323    0.017604803    0.201117088
 623   Q   :   -0.216135691    0.142917654    0.063227022
 624   Q   :    0.231714648   -0.023535330    0.086464384
 625   Q   :   -0.019413541   -0.132190021   -0.142440148
 626   Q   :   -0.134161942   -0.223439255    0.022649293
 627   Q   :    0.085327912    0.144151089   -0.213751893
 628   Q   :    0.056942245    0.071195999    0.192569364
 629   Q   :   -0.296462276    0.055571158   -0.016726555
 630   Q   :    0.099148659   -0.206391051    0.112610274
 631   Q   :    0.194688323    0.158496028   -0.105914673
 632   Q   :   -0.210013041    0.176132165   -0.109813235
 633   Q   :    0.074782583   -0.013298539    0.270022616
 634   Q   :    0.126277992   -0.163327676   -0.168450783
 635   Q   :   -0.222767294    0.030516762    0.160464270
 636   Q   :   -0.038927493   -0.106640414   -0.285206691
 637   Q   :    0.251649831    0.075984582    0.111552967
 638   Q   :    0.139665188    0.088606211   -0.264903306
 639   Q   :    0.058104501    0.106970924    0.267019746
 640   Q   :   -0.195086428   -0.188291377    0.000872816
 641   Q   :    0.049082244   -0.208600084   -0.155143811
 642   Q   :   -0.012733640    0.281281201   -0.098201811
 643   Q   :   -0.036209249   -0.058755331    0.244935117
 644   Q   :    0.267315468   -0.065543316   -0.063805777
 645   Q   :   -0.099875972    0.224687823    0.165715451
 646   Q   :   -0.171745396   -0.153937294   -0.105491773
 647   Q   :    0.021055031   -0.244842431    0.155911593
 648   Q   :   -0.100343310    0.030321024   -0.264957727
 649   Q   :    0.087714543    0.210835003    0.106579234

Difference to translation invariance:
           :   -0.0001534716   -0.0003129153    0.0005355519

Difference to rotation invariance:
           :    0.0225710119   -0.0177106755   -0.0013123991

Norm of the cartesian gradient     ...    6.4511101421
RMS gradient                       ...    0.1462013831
MAX gradient                       ...    0.3323810596

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

Total SCF gradient time            ...      169.122 sec

One electron gradient       ....      24.053 sec  ( 14.2%)
RI-J Coulomb gradient       ....       9.180 sec  (  5.4%)
COSX gradient               ....     101.930 sec  ( 60.3%)
XC gradient                 ....      14.273 sec  (  8.4%)

Maximum memory used throughout the entire SCFGRAD-calculation: 706.9 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                                         ... final088.orca.gbw
Electron density                                ... final088.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.913627, 21.920324 20.638164)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -2.17017      -0.83463       0.66947
Nuclear contribution   :     -7.03736       6.40260     -11.55744
                        -----------------------------------------
Total Dipole Moment    :     -9.20753       5.56797     -10.88797
                        -----------------------------------------
Magnitude (a.u.)       :     15.30780
Magnitude (Debye)      :     38.90933



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002563     0.001215     0.001073 
Rotational constants in MHz :    76.834883    36.431959    32.167759 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -14.881389     2.266372    -2.781460 
x,y,z [Debye]:   -37.825485     5.760659    -7.069909 

 

Timings for individual modules:

Sum of individual times         ...      734.485 sec (=  12.241 min)
GTO integral calculation        ...       11.991 sec (=   0.200 min)   1.6 %
SCF iterations                  ...      548.852 sec (=   9.148 min)  74.7 %
SCF Gradient evaluation         ...      173.643 sec (=   2.894 min)  23.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 22 seconds 84 msec
