
                                 *****************
                                 * 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 = final075.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.14  12.29  9.62  #1
| 28>   H  10.95  12.68  9  #2
| 29>   H  10.01  12.87  10.51  #3
| 30>   C  10.51  10.86  10.1  #4
| 31>   H  9.7  10.54  10.65  #5
| 32>   H  10.48  10.24  9.2  #6
| 33>   C  11.84  10.69  10.85  #7
| 34>   H  12.24  11.73  11.09  #8
| 35>   H  12.58  10.21  10.22  #9
| 36>   C  11.7  9.95  12.12  #10
| 37>   H  11.71  8.85  11.89  #11
| 38>   H  10.77  10.3  12.6  #12
| 39>   O  12.8  10.27  13  #13
| 40>   H  12.39  10.4  13.83  #14
| 41>   O  8.91  12.26  8.79  #15
| 42>   H  9.07  11.9  7.88  #16
| 43>   O  9.2  14.26  5.07  #17
| 44>   H  9.54  14.22  4.18  #18
| 45>   H  9.52  13.48  5.49  #19
| 46>   O  9.77  11.6  6.22  #20
| 47>   H  10.45  10.99  6.42  #21
| 48>   H  9.15  11.14  5.64  #22
| 49>   O  14.31  7.96  14.88  #23
| 50>   H  13.48  8.33  15.04  #24
| 51>   H  14.13  7.45  14.08  #25
| 52>   O  12.59  13.68  6.58  #26
| 53>   H  12.87  14.35  7.26  #27
| 54>   H  11.59  13.74  6.74  #28
| 55>   O  8.32  15.19  9.48  #29
| 56>   H  8.12  14.22  9.35  #30
| 57>   H  7.44  15.56  9.62  #31
| 58>   O  9.56  8.66  7.47  #32
| 59>   H  10.32  8.99  6.95  #33
| 60>   H  9.81  8.42  8.38  #34
| 61>   O  6.85  14.54  6.64  #35
| 62>   H  7.66  14.49  6.12  #36
| 63>   H  7.07  15.08  7.42  #37
| 64>   O  14.28  14.55  8.46  #38
| 65>   H  14.02  14.81  9.34  #39
| 66>   H  14.87  15.24  8.04  #40
| 67>   O  12.24  6.13  11.42  #41
| 68>   H  13.04  6.3  10.82  #42
| 69>   H  11.49  6.54  10.97  #43
| 70>   O  7.23  10.01  7.08  #44
| 71>   H  6.92  9.68  6.22  #45
| 72>   H  8.12  9.55  7.26  #46
| 73>   O  6.55  11.71  10.69  #47
| 74>   H  6.03  11.92  9.87  #48
| 75>   H  7.44  11.58  10.39  #49
| 76>   O  10.31  15.26  7.57  #50
| 77>   H  9.68  15.43  8.22  #51
| 78>   H  10.84  16.04  7.68  #52
| 79>   O  15.05  11.69  14.01  #53
| 80>   H  14.79  11.74  14.95  #54
| 81>   H  14.4  11.26  13.46  #55
| 82>   O  10.36  13.66  13.27  #56
| 83>   H  11.21  13.77  13.68  #57
| 84>   H  10.28  14.4  12.59  #58
| 85>   O  9.95  17.1  5.45  #59
| 86>   H  9.97  16.21  5.92  #60
| 87>   H  9.7  17.8  6.15  #61
| 88>   O  5.96  16.33  9.08  #62
| 89>   H  5.04  16.22  8.73  #63
| 90>   H  6.32  17.11  8.64  #64
| 91>   O  12.37  11.05  7.53  #65
| 92>   H  12.58  11.94  7.25  #66
| 93>   H  13.03  10.45  7.07  #67
| 94>   O  10.86  13.84  2.62  #68
| 95>   H  10.52  14.02  1.65  #69
| 96>   H  11.79  14  2.79  #70
| 97>   O  13.42  14.03  3.93  #71
| 98>   H  13.1  13.81  4.86  #72
| 99>   H  14.3  13.72  3.84  #73
|100>   O  9.63  15.97  11.73  #74
|101>   H  9.3  15.77  10.86  #75
|102>   H  10.53  16.31  11.72  #76
|103>   O  10.89  9.13  5.14  #77
|104>   H  11.02  8.19  4.93  #78
|105>   H  11.1  9.67  4.34  #79
|106>   O  13.65  14.64  11.2  #80
|107>   H  13.11  15.05  11.84  #81
|108>   H  13.82  13.75  11.56  #82
|109>   O  16.89  6.4  13.79  #83
|110>   H  17.71  6.48  14.28  #84
|111>   H  16.44  7.25  13.98  #85
|112>   O  11.43  7.52  15.52  #86
|113>   H  11.3  6.96  16.26  #87
|114>   H  11.68  6.92  14.83  #88
|115>   O  5.51  12.11  8  #89
|116>   H  6.3  11.64  7.79  #90
|117>   H  5.76  12.9  7.47  #91
|118>   O  11.76  10.81  15.54  #92
|119>   H  11.19  11.58  15.8  #93
|120>   H  12.01  10.39  16.39  #94
|121>   O  16.67  8.8  16.08  #95
|122>   H  15.88  8.57  15.62  #96
|123>   H  17.18  8.01  16.24  #97
|124>   O  13.49  5.51  13.65  #98
|125>   H  14.25  4.88  13.64  #99
|126>   H  13.21  5.77  12.76  #100
|127>   Q  0.6645  5.33$  14.67$  16.55$
|128>   Q  0.6645  5.94$  14.78$  15.2$
|129>   Q  -1.3290  5.39$  14.48$  15.74$
|130>   Q  0.6645  15.82$  9.87$  3.27$
|131>   Q  0.6645  16.55$  9.13$  4.3$
|132>   Q  -1.3290  16.51$  9.54$  3.61$
|133>   Q  0.6645  13.91$  5.56$  16.9$
|134>   Q  0.6645  12.75$  6.03$  17.74$
|135>   Q  -1.3290  13.29$  5.47$  17.45$
|136>   Q  0.6645  21.21$  13.23$  6.91$
|137>   Q  0.6645  20.11$  13.11$  7.85$
|138>   Q  -1.3290  20.44$  13.08$  7.1$
|139>   Q  0.6645  12.84$  9.8$  18.86$
|140>   Q  0.6645  13.67$  9.89$  17.62$
|141>   Q  -1.3290  12.98$  9.65$  18.05$
|142>   Q  0.6645  3.39$  11.5$  11.2$
|143>   Q  0.6645  4.77$  10.76$  10.89$
|144>   Q  -1.3290  3.95$  10.85$  11.05$
|145>   Q  0.6645  10.14$  19.22$  8.18$
|146>   Q  0.6645  10.05$  19.77$  6.69$
|147>   Q  -1.3290  9.78$  19.35$  7.4$
|148>   Q  0.6645  10.28$  18.78$  10.2$
|149>   Q  0.6645  11.79$  18.87$  10.3$
|150>   Q  -1.3290  11.06$  18.77$  9.88$
|151>   Q  0.6645  3.71$  12.58$  1.35$
|152>   Q  0.6645  2.67$  12.12$  0.35$
|153>   Q  -1.3290  3.29$  12.59$  0.63$
|154>   Q  0.6645  12.97$  6.83$  3.74$
|155>   Q  0.6645  11.72$  6.02$  4.18$
|156>   Q  -1.3290  12.33$  6.62$  4.25$
|157>   Q  0.6645  4.78$  16.34$  2.56$
|158>   Q  0.6645  6.07$  15.88$  3.37$
|159>   Q  -1.3290  5.44$  15.87$  2.79$
|160>   Q  0.6645  9.97$  4.66$  3.36$
|161>   Q  0.6645  9.67$  5.57$  4.56$
|162>   Q  -1.3290  10.12$  5.02$  4.09$
|163>   Q  0.6645  2.72$  13.69$  10.34$
|164>   Q  0.6645  3.15$  14.89$  11.17$
|165>   Q  -1.3290  3.17$  14.38$  10.5$
|166>   Q  0.6645  5.71$  19.29$  8.62$
|167>   Q  0.6645  5.61$  20.34$  9.68$
|168>   Q  -1.3290  5.36$  19.65$  9.27$
|169>   Q  0.6645  15.04$  7.98$  10.25$
|170>   Q  0.6645  14.26$  7.17$  9.12$
|171>   Q  -1.3290  14.63$  7.31$  9.88$
|172>   Q  0.6645  3.97$  16.87$  6.75$
|173>   Q  0.6645  4.94$  16.43$  5.75$
|174>   Q  -1.3290  4.55$  17$  6.17$
|175>   Q  0.6645  11.82$  19.19$  3.57$
|176>   Q  0.6645  10.69$  18.81$  2.67$
|177>   Q  -1.3290  11.11$  19.3$  3.16$
|178>   Q  0.6645  21.51$  11.42$  13.21$
|179>   Q  0.6645  20.36$  12.26$  12.65$
|180>   Q  -1.3290  21.18$  12.09$  12.81$
|181>   Q  0.6645  6.48$  16.37$  12.31$
|182>   Q  0.6645  6.02$  17.2$  11.07$
|183>   Q  -1.3290  6.37$  17.09$  11.85$
|184>   Q  0.6645  8.74$  12.99$  13.77$
|185>   Q  0.6645  7.78$  11.82$  13.84$
|186>   Q  -1.3290  8.02$  12.61$  14$
|187>   Q  0.6645  18.22$  14.16$  14.27$
|188>   Q  0.6645  19.54$  13.7$  14.83$
|189>   Q  -1.3290  18.8$  13.61$  14.42$
|190>   Q  0.6645  17.84$  16.59$  4.33$
|191>   Q  0.6645  16.33$  16.58$  4.07$
|192>   Q  -1.3290  17.15$  16.64$  3.84$
|193>   Q  0.6645  2.46$  15.41$  14.28$
|194>   Q  0.6645  3.24$  14.71$  15.24$
|195>   Q  -1.3290  2.57$  15.09$  15.02$
|196>   Q  0.6645  7.75$  17.04$  14.37$
|197>   Q  0.6645  8.3$  15.96$  13.35$
|198>   Q  -1.3290  8.16$  16.31$  14.12$
|199>   Q  0.6645  8.43$  7.97$  2.89$
|200>   Q  0.6645  7.51$  6.81$  3.02$
|201>   Q  -1.3290  7.89$  7.49$  3.3$
|202>   Q  0.6645  8.63$  10.98$  17.11$
|203>   Q  0.6645  7.11$  10.63$  16.99$
|204>   Q  -1.3290  7.93$  10.5$  17.19$
|205>   Q  0.6645  21.17$  9.91$  7.63$
|206>   Q  0.6645  20.51$  8.71$  8.27$
|207>   Q  -1.3290  21.07$  9.3$  8.17$
|208>   Q  0.6645  9.22$  5.29$  19.45$
|209>   Q  0.6645  8.57$  6.22$  18.37$
|210>   Q  -1.3290  8.99$  6.02$  19.1$
|211>   Q  0.6645  7.52$  17.89$  4.21$
|212>   Q  0.6645  8.07$  16.62$  4.94$
|213>   Q  -1.3290  7.55$  17.07$  4.43$
|214>   Q  0.6645  12.97$  9.86$  21.29$
|215>   Q  0.6645  11.72$  9.06$  21.7$
|216>   Q  -1.3290  12.42$  9.2$  21.29$
|217>   Q  0.6645  19.46$  5.39$  9.12$
|218>   Q  0.6645  20.61$  4.92$  8.23$
|219>   Q  -1.3290  20.2$  5.42$  8.79$
|220>   Q  0.6645  6.84$  5.91$  16.48$
|221>   Q  0.6645  7.73$  4.65$  16.2$
|222>   Q  -1.3290  7.44$  5.32$  16.61$
|223>   Q  0.6645  5.66$  13.54$  2.16$
|224>   Q  0.6645  5.08$  12.75$  3.38$
|225>   Q  -1.3290  5.33$  12.85$  2.57$
|226>   Q  0.6645  0.33$  9.57$  10.01$
|227>   Q  0.6645  -0.4$  10.43$  11.15$
|228>   Q  -1.3290  0.2$  9.9$  10.77$
|229>   Q  0.6645  12.11$  10.57$  2.39$
|230>   Q  0.6645  11.05$  11.76$  2.56$
|231>   Q  -1.3290  11.39$  10.96$  2.67$
|232>   Q  0.6645  12.97$  13.36$  15.51$
|233>   Q  0.6645  13.9$  13.38$  14.32$
|234>   Q  -1.3290  13.32$  13.69$  14.83$
|235>   Q  0.6645  15.24$  16.11$  12.04$
|236>   Q  0.6645  16.3$  17.26$  11.95$
|237>   Q  -1.3290  15.69$  16.8$  12.28$
|238>   Q  0.6645  17.77$  5.78$  16.8$
|239>   Q  0.6645  18.42$  6.87$  17.67$
|240>   Q  -1.3290  18.06$  6.56$  16.98$
|241>   Q  0.6645  14.66$  11.33$  8.2$
|242>   Q  0.6645  14.94$  12.81$  8.32$
|243>   Q  -1.3290  15.14$  12.03$  8.16$
|244>   Q  0.6645  15.36$  19.14$  8.03$
|245>   Q  0.6645  15.85$  19.64$  9.36$
|246>   Q  -1.3290  15.71$  19.04$  8.78$
|247>   Q  0.6645  11.84$  16.6$  20.37$
|248>   Q  0.6645  12.37$  16.35$  21.77$
|249>   Q  -1.3290  12.16$  16.13$  20.99$
|250>   Q  0.6645  13.64$  20.34$  6.99$
|251>   Q  0.6645  15.09$  20.65$  6.85$
|252>   Q  -1.3290  14.44$  20.2$  6.74$
|253>   Q  0.6645  12.65$  17.39$  12.29$
|254>   Q  0.6645  11.77$  16.91$  13.48$
|255>   Q  -1.3290  12.2$  16.82$  12.75$
|256>   Q  0.6645  8.36$  9$  20.59$
|257>   Q  0.6645  9.27$  7.65$  20.24$
|258>   Q  -1.3290  9.05$  8.48$  20.5$
|259>   Q  0.6645  15.35$  4.13$  15.39$
|260>   Q  0.6645  15.65$  5.63$  15.39$
|261>   Q  -1.3290  15.49$  4.89$  15.73$
|262>   Q  0.6645  10.33$  19.03$  15.84$
|263>   Q  0.6645  9.12$  19.94$  16.24$
|264>   Q  -1.3290  9.95$  19.7$  16.2$
|265>   Q  0.6645  10.24$  16.54$  14.6$
|266>   Q  0.6645  11.52$  16.58$  15.58$
|267>   Q  -1.3290  10.89$  16.88$  15.07$
|268>   Q  0.6645  16.88$  16.85$  6.83$
|269>   Q  0.6645  15.95$  17.08$  8.08$
|270>   Q  -1.3290  16.28$  16.66$  7.44$
|271>   Q  0.6645  11.58$  21.38$  7.31$
|272>   Q  0.6645  11.64$  21.58$  8.77$
|273>   Q  -1.3290  11.98$  21.46$  8.02$
|274>   Q  0.6645  10.85$  4.22$  10.61$
|275>   Q  0.6645  10.87$  3.49$  11.96$
|276>   Q  -1.3290  10.97$  3.56$  11.1$
|277>   Q  0.6645  18.48$  9.53$  20.43$
|278>   Q  0.6645  17.92$  9.89$  21.79$
|279>   Q  -1.3290  17.92$  9.88$  20.96$
|280>   Q  0.6645  8.86$  7.6$  10.54$
|281>   Q  0.6645  9.39$  6.58$  9.43$
|282>   Q  -1.3290  9.42$  7.15$  10.08$
|283>   Q  0.6645  4.42$  5.63$  9.4$
|284>   Q  0.6645  3.05$  6.53$  9.02$
|285>   Q  -1.3290  3.91$  6.26$  9.07$
|286>   Q  0.6645  10.11$  12.42$  20.73$
|287>   Q  0.6645  10.16$  10.91$  20.47$
|288>   Q  -1.3290  10.31$  11.71$  20.3$
|289>   Q  0.6645  18.57$  11.15$  11.94$
|290>   Q  0.6645  18.94$  10.58$  10.57$
|291>   Q  -1.3290  19.01$  11.1$  11.24$
|292>   Q  0.6645  19.2$  6.58$  11.77$
|293>   Q  0.6645  18.12$  6.06$  10.81$
|294>   Q  -1.3290  18.78$  6.53$  11.02$
|295>   Q  0.6645  12.82$  7.24$  1.28$
|296>   Q  0.6645  14.26$  6.81$  1.85$
|297>   Q  -1.3290  13.47$  7.2$  1.85$
|298>   Q  0.6645  6.79$  14.15$  13.12$
|299>   Q  0.6645  5.29$  14.06$  12.7$
|300>   Q  -1.3290  6.03$  14.46$  12.83$
|301>   Q  0.6645  16.8$  10.03$  12.27$
|302>   Q  0.6645  16.49$  10.29$  13.63$
|303>   Q  -1.3290  17.01$  10.07$  13.04$
|304>   Q  0.6645  16.43$  13.22$  10.81$
|305>   Q  0.6645  16.62$  12.52$  12.13$
|306>   Q  -1.3290  16.18$  12.84$  11.52$
|307>   Q  0.6645  11.81$  7.97$  18.34$
|308>   Q  0.6645  10.64$  6.89$  18.7$
|309>   Q  -1.3290  11.42$  7.19$  18.43$
|310>   Q  0.6645  19.04$  14.38$  6.16$
|311>   Q  0.6645  19.72$  14.98$  4.93$
|312>   Q  -1.3290  19.06$  14.82$  5.44$
|313>   Q  0.6645  7.74$  6.26$  6.54$
|314>   Q  0.6645  8.77$  7.42$  6.44$
|315>   Q  -1.3290  8.46$  6.63$  6.27$
|316>   Q  0.6645  10.08$  14.9$  -0.59$
|317>   Q  0.6645  8.73$  14.63$  0.14$
|318>   Q  -1.3290  9.57$  14.53$  -0.01$
|319>   Q  0.6645  13.74$  6.08$  5.38$
|320>   Q  0.6645  14.87$  5.02$  5.49$
|321>   Q  -1.3290  14.4$  5.68$  5.75$
|322>   Q  0.6645  7.88$  0.18$  13.9$
|323>   Q  0.6645  7.73$  0.58$  12.39$
|324>   Q  -1.3290  7.97$  0.68$  13.23$
|325>   Q  0.6645  15.32$  2.04$  15.56$
|326>   Q  0.6645  16.57$  1.39$  14.86$
|327>   Q  -1.3290  16.1$  2.02$  15.21$
|328>   Q  0.6645  16.28$  13.28$  4.38$
|329>   Q  0.6645  17.3$  14.35$  3.92$
|330>   Q  -1.3290  16.58$  13.85$  3.85$
|331>   Q  0.6645  14.48$  10.22$  1.46$
|332>   Q  0.6645  13.97$  9.15$  2.27$
|333>   Q  -1.3290  14.19$  9.93$  2.14$
|334>   Q  0.6645  15.21$  7.92$  19.55$
|335>   Q  0.6645  13.93$  7.31$  20.1$
|336>   Q  -1.3290  14.73$  7.33$  19.85$
|337>   Q  0.6645  1.01$  12.57$  11.35$
|338>   Q  0.6645  1.39$  11.51$  10.22$
|339>   Q  -1.3290  1.39$  12.29$  10.63$
|340>   Q  0.6645  6.77$  6.64$  19.78$
|341>   Q  0.6645  5.8$  7.85$  19.64$
|342>   Q  -1.3290  6.27$  7.27$  20.06$
|343>   Q  0.6645  9.97$  20.51$  11.79$
|344>   Q  0.6645  9.96$  21.73$  12.76$
|345>   Q  -1.3290  10.25$  21.24$  12.12$
|346>   Q  0.6645  2.41$  9.03$  7.56$
|347>   Q  0.6645  1.15$  8.69$  6.76$
|348>   Q  -1.3290  1.94$  8.57$  7.01$
|349>   Q  0.6645  3.83$  18.54$  10.64$
|350>   Q  0.6645  2.28$  17.91$  10.64$
|351>   Q  -1.3290  3.06$  18.16$  10.96$
|352>   Q  0.6645  13.82$  0.15$  12.65$
|353>   Q  0.6645  12.67$  0.53$  11.68$
|354>   Q  -1.3290  13.46$  0.32$  11.87$
|355>   Q  0.6645  6.7$  1.84$  8.94$
|356>   Q  0.6645  5.89$  2.75$  9.9$
|357>   Q  -1.3290  6.11$  2$  9.5$
|358>   Q  0.6645  16.05$  9.29$  17.98$
|359>   Q  0.6645  16.9$  9.65$  19.23$
|360>   Q  -1.3290  16.18$  9.49$  18.79$
|361>   Q  0.6645  14.97$  15.18$  17.43$
|362>   Q  0.6645  16.48$  15.36$  17.59$
|363>   Q  -1.3290  15.69$  15.4$  17.84$
|364>   Q  0.6645  13.16$  15.59$  15.96$
|365>   Q  0.6645  13.65$  16.85$  15.2$
|366>   Q  -1.3290  13.43$  16.4$  15.91$
|367>   Q  0.6645  6.67$  7.62$  5.11$
|368>   Q  0.6645  5.13$  7.45$  5.54$
|369>   Q  -1.3290  5.92$  7.83$  5.47$
|370>   Q  0.6645  12.52$  2.9$  14.7$
|371>   Q  0.6645  12.28$  3.97$  13.73$
|372>   Q  -1.3290  12.05$  3.32$  14.16$
|373>   Q  0.6645  6.51$  9.83$  0.43$
|374>   Q  0.6645  5.96$  10.97$  1.34$
|375>   Q  -1.3290  6.07$  10.18$  1.06$
|376>   Q  0.6645  19.27$  8.28$  15.63$
|377>   Q  0.6645  18.44$  9.55$  15.34$
|378>   Q  -1.3290  19.14$  9.11$  15.4$
|379>   Q  0.6645  6.73$  6.34$  8.21$
|380>   Q  0.6645  7.5$  5.07$  8.39$
|381>   Q  -1.3290  6.93$  5.56$  8.03$
|382>   Q  0.6645  12.57$  17.45$  6.88$
|383>   Q  0.6645  11.72$  17.86$  8.11$
|384>   Q  -1.3290  12.22$  17.37$  7.63$
|385>   Q  0.6645  3.46$  12.03$  5.42$
|386>   Q  0.6645  2.67$  13.29$  5.9$
|387>   Q  -1.3290  2.87$  12.64$  5.35$
|388>   Q  0.6645  9.66$  13.2$  17.39$
|389>   Q  0.6645  10.38$  12.02$  18.33$
|390>   Q  -1.3290  10.17$  12.46$  17.6$
|391>   Q  0.6645  17.8$  12.39$  15.79$
|392>   Q  0.6645  18.23$  11.46$  16.96$
|393>   Q  -1.3290  17.85$  12.12$  16.62$
|394>   Q  0.6645  3.87$  7.52$  15.79$
|395>   Q  0.6645  4.96$  7.71$  16.92$
|396>   Q  -1.3290  4.59$  7.33$  16.19$
|397>   Q  0.6645  16.2$  4.68$  13.04$
|398>   Q  0.6645  16.1$  3.21$  13.48$
|399>   Q  -1.3290  15.82$  3.91$  13.11$
|400>   Q  0.6645  15.59$  10.81$  10.17$
|401>   Q  0.6645  16.66$  9.63$  10.09$
|402>   Q  -1.3290  15.89$  10$  10.24$
|403>   Q  0.6645  13.96$  17.56$  17.57$
|404>   Q  0.6645  14.73$  17.67$  18.87$
|405>   Q  -1.3290  14.4$  17.97$  18.13$
|406>   Q  0.6645  3.88$  5.8$  6.46$
|407>   Q  0.6645  3.12$  7.19$  6.19$
|408>   Q  -1.3290  3.59$  6.51$  6$
|409>   Q  0.6645  14.55$  11.14$  5.03$
|410>   Q  0.6645  14.99$  11.88$  6.25$
|411>   Q  -1.3290  14.93$  11.74$  5.45$
|412>   Q  0.6645  9.93$  1.54$  4.17$
|413>   Q  0.6645  10.47$  2.85$  5.02$
|414>   Q  -1.3290  10.44$  2$  4.68$
|415>   Q  0.6645  7.29$  19.1$  6.97$
|416>   Q  0.6645  6.28$  17.96$  6.73$
|417>   Q  -1.3290  6.81$  18.44$  7.2$
|418>   Q  0.6645  3.98$  9.57$  12.88$
|419>   Q  0.6645  5.34$  9.44$  13.51$
|420>   Q  -1.3290  4.55$  9.23$  13.35$
|421>   Q  0.6645  13.49$  5.43$  7.73$
|422>   Q  0.6645  13.31$  4.96$  9.13$
|423>   Q  -1.3290  13.14$  5.47$  8.48$
|424>   Q  0.6645  10.44$  21.98$  5.61$
|425>   Q  0.6645  11.03$  20.7$  5.03$
|426>   Q  -1.3290  10.75$  21.21$  5.65$
|427>   Q  0.6645  1.35$  15.32$  4.69$
|428>   Q  0.6645  2.68$  14.5$  4.51$
|429>   Q  -1.3290  2.19$  15.19$  4.6$
|430>   Q  0.6645  6.77$  5.32$  12.95$
|431>   Q  0.6645  7.71$  4.23$  13.01$
|432>   Q  -1.3290  7.19$  4.71$  12.61$
|433>   Q  0.6645  14.2$  12.26$  17.1$
|434>   Q  0.6645  15.62$  11.83$  17.09$
|435>   Q  -1.3290  14.78$  11.74$  16.93$
|436>   Q  0.6645  1.14$  10.52$  5.71$
|437>   Q  0.6645  -0.13$  9.94$  4.89$
|438>   Q  -1.3290  0.31$  10.24$  5.58$
|439>   Q  0.6645  10.3$  0.4$  10.26$
|440>   Q  0.6645  10.57$  1.9$  9.99$
|441>   Q  -1.3290  10.3$  1.12$  9.8$
|442>   Q  0.6645  9.84$  3.54$  14.43$
|443>   Q  0.6645  8.76$  2.61$  14.32$
|444>   Q  -1.3290  9.06$  3.35$  14.43$
|445>   Q  0.6645  13.36$  15.94$  1.9$
|446>   Q  0.6645  13.27$  17.42$  1.73$
|447>   Q  -1.3290  12.96$  16.67$  1.7$
|448>   Q  0.6645  5.84$  7.05$  14.5$
|449>   Q  0.6645  7.38$  6.87$  14.51$
|450>   Q  -1.3290  6.61$  6.82$  14.21$
|451>   Q  0.6645  14.26$  3.66$  10.98$
|452>   Q  0.6645  12.82$  3.52$  10.49$
|453>   Q  -1.3290  13.66$  3.47$  10.44$
|454>   Q  0.6645  5.09$  4.75$  7.44$
|455>   Q  0.6645  4.86$  3.51$  6.7$
|456>   Q  -1.3290  4.61$  4.18$  7.08$
|457>   Q  0.6645  8.16$  19.9$  11.13$
|458>   Q  0.6645  8.19$  18.4$  11.49$
|459>   Q  -1.3290  8.53$  19.13$  11.24$
|460>   Q  0.6645  14.11$  12.19$  20.36$
|461>   Q  0.6645  14.72$  10.86$  20.23$
|462>   Q  -1.3290  14.17$  11.4$  20.52$
|463>   Q  0.6645  5.43$  9.7$  18.26$
|464>   Q  0.6645  4.11$  9.04$  18.45$
|465>   Q  -1.3290  4.92$  9.07$  18.28$
|466>   Q  0.6645  17.13$  8.09$  6.44$
|467>   Q  0.6645  15.9$  7.01$  6.06$
|468>   Q  -1.3290  16.34$  7.78$  6.16$
|469>   Q  0.6645  19.33$  7.73$  13.39$
|470>   Q  0.6645  20.43$  6.9$  14.04$
|471>   Q  -1.3290  19.7$  7.03$  13.67$
|472>   Q  0.6645  13.87$  19.13$  10.87$
|473>   Q  0.6645  13.01$  20.08$  11.63$
|474>   Q  -1.3290  13.28$  19.33$  11.43$
|475>   Q  0.6645  0.02$  12.2$  3.47$
|476>   Q  0.6645  1.52$  12.43$  3.48$
|477>   Q  -1.3290  0.73$  12.58$  3.21$
|478>   Q  0.6645  1.53$  10.69$  14.08$
|479>   Q  0.6645  1.78$  11.59$  15.37$
|480>   Q  -1.3290  1.97$  11.21$  14.63$
|481>   Q  0.6645  5.32$  11$  15.53$
|482>   Q  0.6645  4.89$  12.16$  16.4$
|483>   Q  -1.3290  5.33$  11.46$  16.22$
|484>   Q  0.6645  7.69$  9.34$  14.17$
|485>   Q  0.6645  7.08$  9.8$  12.73$
|486>   Q  -1.3290  7.27$  9.84$  13.59$
|487>   Q  0.6645  14.83$  14.74$  19.85$
|488>   Q  0.6645  13.52$  14.82$  20.76$
|489>   Q  -1.3290  14.11$  14.47$  20.25$
|490>   Q  0.6645  4.16$  6.59$  11.71$
|491>   Q  0.6645  4.26$  7.39$  13.06$
|492>   Q  -1.3290  4$  6.76$  12.52$
|493>   Q  0.6645  14.92$  16.73$  5.82$
|494>   Q  0.6645  14.66$  15.51$  4.97$
|495>   Q  -1.3290  14.8$  16.31$  5.1$
|496>   Q  0.6645  6.61$  15.21$  1.05$
|497>   Q  0.6645  7.01$  15.3$  -0.48$
|498>   Q  -1.3290  6.87$  14.93$  0.28$
|499>   Q  0.6645  4.72$  9.88$  5.15$
|500>   Q  0.6645  5.9$  10.64$  4.56$
|501>   Q  -1.3290  5.16$  10.55$  5.01$
|502>   Q  0.6645  15.43$  14.38$  0.73$
|503>   Q  0.6645  15.61$  14.45$  2.24$
|504>   Q  -1.3290  15.28$  14.67$  1.47$
|505>   Q  0.6645  18.92$  4.03$  15.38$
|506>   Q  0.6645  17.54$  3.55$  15.63$
|507>   Q  -1.3290  18.26$  3.93$  15.86$
|508>   Q  0.6645  10.06$  1.97$  16.4$
|509>   Q  0.6645  9.76$  2.56$  17.78$
|510>   Q  -1.3290  9.63$  2.06$  17.12$
|511>   Q  0.6645  15.49$  5.58$  19.02$
|512>   Q  0.6645  15.79$  4.63$  17.92$
|513>   Q  -1.3290  15.87$  4.88$  18.7$
|514>   Q  0.6645  18.5$  14.02$  17.15$
|515>   Q  0.6645  18.79$  15.09$  18.34$
|516>   Q  -1.3290  18.83$  14.73$  17.56$
|517>   Q  0.6645  11.71$  17.47$  4.78$
|518>   Q  0.6645  13.34$  17.47$  4.89$
|519>   Q  -1.3290  12.52$  17.76$  4.98$
|520>   Q  0.6645  14.42$  8.38$  6.09$
|521>   Q  0.6645  12.99$  8.65$  5.62$
|522>   Q  -1.3290  13.72$  8.83$  6.02$
|523>   Q  0.6645  5.99$  18.28$  15.25$
|524>   Q  0.6645  6.3$  18.34$  13.64$
|525>   Q  -1.3290  6.48$  18.39$  14.53$
|526>   Q  0.6645  18.57$  8.97$  8.85$
|527>   Q  0.6645  18.42$  8.3$  10.24$
|528>   Q  -1.3290  18.45$  8.96$  9.72$
|529>   Q  0.6645  20.84$  9.51$  14.2$
|530>   Q  0.6645  21.78$  9.14$  12.93$
|531>   Q  -1.3290  21.55$  9.54$  13.68$
|532>   Q  0.6645  10.78$  -0.32$  15.62$
|533>   Q  0.6645  11.86$  0.49$  14.73$
|534>   Q  -1.3290  11.3$  0.32$  15.38$
|535>   Q  0.6645  8.21$  17.24$  16.23$
|536>   Q  0.6645  8.11$  18.21$  17.44$
|537>   Q  -1.3290  7.99$  17.49$  17$
|538>   Q  0.6645  7.52$  10.55$  2.89$
|539>   Q  0.6645  7.44$  12.02$  3.21$
|540>   Q  -1.3290  7.49$  11.19$  3.4$
|541>   Q  0.6645  3.62$  12.07$  13.93$
|542>   Q  0.6645  4.89$  12.84$  14.49$
|543>   Q  -1.3290  4.4$  12.43$  13.9$
|544>   Q  0.6645  1.04$  13.98$  8.36$
|545>   Q  0.6645  1.57$  14.95$  7.31$
|546>   Q  -1.3290  1.19$  14.28$  7.56$
|547>   Q  0.6645  15.29$  18.85$  15.04$
|548>   Q  0.6645  14.81$  18.06$  13.65$
|549>   Q  -1.3290  14.74$  18.61$  14.4$
|550>   Q  0.6645  3.98$  10.91$  8.27$
|551>   Q  0.6645  3.22$  10.16$  9.43$
|552>   Q  -1.3290  3.43$  10.36$  8.61$
|553>   Q  0.6645  8.03$  15$  16.24$
|554>   Q  0.6645  8.36$  13.71$  15.61$
|555>   Q  -1.3290  8.37$  14.25$  16.24$
|556>   Q  0.6645  1.6$  15.86$  12.45$
|557>   Q  0.6645  2.74$  16.9$  12.59$
|558>   Q  -1.3290  2.38$  16.08$  12.64$
|559>   Q  0.6645  18.22$  11.93$  6.56$
|560>   Q  0.6645  16.91$  11.36$  5.84$
|561>   Q  -1.3290  17.77$  11.46$  6.01$
|562>   Q  0.6645  19.63$  12.91$  10.11$
|563>   Q  0.6645  19.4$  14.43$  9.81$
|564>   Q  -1.3290  19.84$  13.7$  9.83$
|565>   Q  0.6645  6.03$  13.94$  18.98$
|566>   Q  0.6645  7.17$  14.67$  18.14$
|567>   Q  -1.3290  6.39$  14.5$  18.42$
|568>   Q  0.6645  18.65$  9.89$  6.56$
|569>   Q  0.6645  19.19$  8.44$  6.22$
|570>   Q  -1.3290  18.83$  9.06$  6.7$
|571>   Q  0.6645  13.01$  4.39$  19.23$
|572>   Q  0.6645  13.03$  2.98$  20.05$
|573>   Q  -1.3290  12.75$  3.8$  19.78$
|574>   Q  0.6645  9.79$  5.74$  7.53$
|575>   Q  0.6645  11.09$  5.23$  8.29$
|576>   Q  -1.3290  10.24$  5.33$  8.18$
|577>   Q  0.6645  4.8$  9.22$  2.65$
|578>   Q  0.6645  4.64$  8.45$  3.83$
|579>   Q  -1.3290  4.37$  8.77$  3.14$
|580>   Q  0.6645  20.09$  9.82$  16.89$
|581>   Q  0.6645  19.9$  9.85$  18.29$
|582>   Q  -1.3290  20.28$  10.07$  17.65$
|583>   Q  0.6645  10.02$  9.6$  1.98$
|584>   Q  0.6645  9.31$  8.95$  0.67$
|585>   Q  -1.3290  9.43$  9.16$  1.51$
|586>   Q  0.6645  18.4$  3.85$  7.08$
|587>   Q  0.6645  17.17$  3.52$  6.44$
|588>   Q  -1.3290  17.61$  3.94$  7$
|589>   Q  0.6645  3.19$  15.46$  8.94$
|590>   Q  0.6645  2.56$  16.8$  8.56$
|591>   Q  -1.3290  3$  16.11$  8.42$
|592>   Q  0.6645  13.2$  1.36$  7.96$
|593>   Q  0.6645  14.08$  2.51$  8.56$
|594>   Q  -1.3290  13.82$  1.94$  7.97$
|595>   Q  0.6645  5.38$  7.64$  8.62$
|596>   Q  0.6645  6.41$  8.71$  8.13$
|597>   Q  -1.3290  6.13$  8.06$  8.63$
|598>   Q  0.6645  8.48$  9$  16.18$
|599>   Q  0.6645  9.59$  8.14$  15.63$
|600>   Q  -1.3290  8.79$  8.44$  15.67$
|601>   Q  0.6645  11.72$  13.4$  17.81$
|602>   Q  0.6645  12.91$  14.13$  18.56$
|603>   Q  -1.3290  12.51$  13.76$  17.87$
|604>   Q  0.6645  6.86$  8.56$  10.55$
|605>   Q  0.6645  7.09$  7.49$  11.71$
|606>   Q  -1.3290  7.19$  8.23$  11.27$
|607>   Q  0.6645  18.06$  18.27$  10.45$
|608>   Q  0.6645  18.32$  18.29$  12.05$
|609>   Q  -1.3290  18.06$  17.99$  11.25$
|610>   Q  0.6645  17.79$  15.82$  8.89$
|611>   Q  0.6645  17.81$  16.11$  10.38$
|612>   Q  -1.3290  17.88$  15.63$  9.69$
|613>   Q  0.6645  9.82$  16.82$  3.41$
|614>   Q  0.6645  10.68$  16.48$  2.18$
|615>   Q  -1.3290  10.09$  16.87$  2.59$
|616>   Q  0.6645  16.8$  4.97$  8.67$
|617>   Q  0.6645  16.15$  5.8$  9.64$
|618>   Q  -1.3290  16.65$  5.22$  9.46$
|619>   Q  0.6645  17.31$  16.91$  15.11$
|620>   Q  0.6645  17.01$  16.49$  13.75$
|621>   Q  -1.3290  17.48$  16.48$  14.44$
|622>   Q  0.6645  5.76$  4.57$  11.06$
|623>   Q  0.6645  4.43$  3.93$  11.27$
|624>   Q  -1.3290  5.04$  4.3$  10.79$
|625>   Q  0.6645  12.87$  1.99$  16.73$
|626>   Q  0.6645  13.38$  3.38$  16.79$
|627>   Q  -1.3290  13.36$  2.59$  16.49$
|628>   Q  0.6645  17.11$  3.23$  9.78$
|629>   Q  0.6645  17.45$  2.68$  11.27$
|630>   Q  -1.3290  17.34$  2.66$  10.42$
|631>   Q  0.6645  6.46$  11.14$  20.22$
|632>   Q  0.6645  7.49$  10.45$  19.28$
|633>   Q  -1.3290  6.95$  10.5$  19.94$
|634>   Q  0.6645  19.2$  12.82$  3.1$
|635>   Q  0.6645  18.82$  11.73$  4.02$
|636>   Q  -1.3290  19.31$  12.07$  3.46$
|637> *
|638> 
|639>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.140000   12.290000    9.620000
  H     10.950000   12.680000    9.000000
  H     10.010000   12.870000   10.510000
  C     10.510000   10.860000   10.100000
  H      9.700000   10.540000   10.650000
  H     10.480000   10.240000    9.200000
  C     11.840000   10.690000   10.850000
  H     12.240000   11.730000   11.090000
  H     12.580000   10.210000   10.220000
  C     11.700000    9.950000   12.120000
  H     11.710000    8.850000   11.890000
  H     10.770000   10.300000   12.600000
  O     12.800000   10.270000   13.000000
  H     12.390000   10.400000   13.830000
  O      8.910000   12.260000    8.790000
  H      9.070000   11.900000    7.880000
  O      9.200000   14.260000    5.070000
  H      9.540000   14.220000    4.180000
  H      9.520000   13.480000    5.490000
  O      9.770000   11.600000    6.220000
  H     10.450000   10.990000    6.420000
  H      9.150000   11.140000    5.640000
  O     14.310000    7.960000   14.880000
  H     13.480000    8.330000   15.040000
  H     14.130000    7.450000   14.080000
  O     12.590000   13.680000    6.580000
  H     12.870000   14.350000    7.260000
  H     11.590000   13.740000    6.740000
  O      8.320000   15.190000    9.480000
  H      8.120000   14.220000    9.350000
  H      7.440000   15.560000    9.620000
  O      9.560000    8.660000    7.470000
  H     10.320000    8.990000    6.950000
  H      9.810000    8.420000    8.380000
  O      6.850000   14.540000    6.640000
  H      7.660000   14.490000    6.120000
  H      7.070000   15.080000    7.420000
  O     14.280000   14.550000    8.460000
  H     14.020000   14.810000    9.340000
  H     14.870000   15.240000    8.040000
  O     12.240000    6.130000   11.420000
  H     13.040000    6.300000   10.820000
  H     11.490000    6.540000   10.970000
  O      7.230000   10.010000    7.080000
  H      6.920000    9.680000    6.220000
  H      8.120000    9.550000    7.260000
  O      6.550000   11.710000   10.690000
  H      6.030000   11.920000    9.870000
  H      7.440000   11.580000   10.390000
  O     10.310000   15.260000    7.570000
  H      9.680000   15.430000    8.220000
  H     10.840000   16.040000    7.680000
  O     15.050000   11.690000   14.010000
  H     14.790000   11.740000   14.950000
  H     14.400000   11.260000   13.460000
  O     10.360000   13.660000   13.270000
  H     11.210000   13.770000   13.680000
  H     10.280000   14.400000   12.590000
  O      9.950000   17.100000    5.450000
  H      9.970000   16.210000    5.920000
  H      9.700000   17.800000    6.150000
  O      5.960000   16.330000    9.080000
  H      5.040000   16.220000    8.730000
  H      6.320000   17.110000    8.640000
  O     12.370000   11.050000    7.530000
  H     12.580000   11.940000    7.250000
  H     13.030000   10.450000    7.070000
  O     10.860000   13.840000    2.620000
  H     10.520000   14.020000    1.650000
  H     11.790000   14.000000    2.790000
  O     13.420000   14.030000    3.930000
  H     13.100000   13.810000    4.860000
  H     14.300000   13.720000    3.840000
  O      9.630000   15.970000   11.730000
  H      9.300000   15.770000   10.860000
  H     10.530000   16.310000   11.720000
  O     10.890000    9.130000    5.140000
  H     11.020000    8.190000    4.930000
  H     11.100000    9.670000    4.340000
  O     13.650000   14.640000   11.200000
  H     13.110000   15.050000   11.840000
  H     13.820000   13.750000   11.560000
  O     16.890000    6.400000   13.790000
  H     17.710000    6.480000   14.280000
  H     16.440000    7.250000   13.980000
  O     11.430000    7.520000   15.520000
  H     11.300000    6.960000   16.260000
  H     11.680000    6.920000   14.830000
  O      5.510000   12.110000    8.000000
  H      6.300000   11.640000    7.790000
  H      5.760000   12.900000    7.470000
  O     11.760000   10.810000   15.540000
  H     11.190000   11.580000   15.800000
  H     12.010000   10.390000   16.390000
  O     16.670000    8.800000   16.080000
  H     15.880000    8.570000   15.620000
  H     17.180000    8.010000   16.240000
  O     13.490000    5.510000   13.650000
  H     14.250000    4.880000   13.640000
  H     13.210000    5.770000   12.760000
  Q      5.330000   14.670000   16.550000
  Q      5.940000   14.780000   15.200000
  Q      5.390000   14.480000   15.740000
  Q     15.820000    9.870000    3.270000
  Q     16.550000    9.130000    4.300000
  Q     16.510000    9.540000    3.610000
  Q     13.910000    5.560000   16.900000
  Q     12.750000    6.030000   17.740000
  Q     13.290000    5.470000   17.450000
  Q     21.210000   13.230000    6.910000
  Q     20.110000   13.110000    7.850000
  Q     20.440000   13.080000    7.100000
  Q     12.840000    9.800000   18.860000
  Q     13.670000    9.890000   17.620000
  Q     12.980000    9.650000   18.050000
  Q      3.390000   11.500000   11.200000
  Q      4.770000   10.760000   10.890000
  Q      3.950000   10.850000   11.050000
  Q     10.140000   19.220000    8.180000
  Q     10.050000   19.770000    6.690000
  Q      9.780000   19.350000    7.400000
  Q     10.280000   18.780000   10.200000
  Q     11.790000   18.870000   10.300000
  Q     11.060000   18.770000    9.880000
  Q      3.710000   12.580000    1.350000
  Q      2.670000   12.120000    0.350000
  Q      3.290000   12.590000    0.630000
  Q     12.970000    6.830000    3.740000
  Q     11.720000    6.020000    4.180000
  Q     12.330000    6.620000    4.250000
  Q      4.780000   16.340000    2.560000
  Q      6.070000   15.880000    3.370000
  Q      5.440000   15.870000    2.790000
  Q      9.970000    4.660000    3.360000
  Q      9.670000    5.570000    4.560000
  Q     10.120000    5.020000    4.090000
  Q      2.720000   13.690000   10.340000
  Q      3.150000   14.890000   11.170000
  Q      3.170000   14.380000   10.500000
  Q      5.710000   19.290000    8.620000
  Q      5.610000   20.340000    9.680000
  Q      5.360000   19.650000    9.270000
  Q     15.040000    7.980000   10.250000
  Q     14.260000    7.170000    9.120000
  Q     14.630000    7.310000    9.880000
  Q      3.970000   16.870000    6.750000
  Q      4.940000   16.430000    5.750000
  Q      4.550000   17.000000    6.170000
  Q     11.820000   19.190000    3.570000
  Q     10.690000   18.810000    2.670000
  Q     11.110000   19.300000    3.160000
  Q     21.510000   11.420000   13.210000
  Q     20.360000   12.260000   12.650000
  Q     21.180000   12.090000   12.810000
  Q      6.480000   16.370000   12.310000
  Q      6.020000   17.200000   11.070000
  Q      6.370000   17.090000   11.850000
  Q      8.740000   12.990000   13.770000
  Q      7.780000   11.820000   13.840000
  Q      8.020000   12.610000   14.000000
  Q     18.220000   14.160000   14.270000
  Q     19.540000   13.700000   14.830000
  Q     18.800000   13.610000   14.420000
  Q     17.840000   16.590000    4.330000
  Q     16.330000   16.580000    4.070000
  Q     17.150000   16.640000    3.840000
  Q      2.460000   15.410000   14.280000
  Q      3.240000   14.710000   15.240000
  Q      2.570000   15.090000   15.020000
  Q      7.750000   17.040000   14.370000
  Q      8.300000   15.960000   13.350000
  Q      8.160000   16.310000   14.120000
  Q      8.430000    7.970000    2.890000
  Q      7.510000    6.810000    3.020000
  Q      7.890000    7.490000    3.300000
  Q      8.630000   10.980000   17.110000
  Q      7.110000   10.630000   16.990000
  Q      7.930000   10.500000   17.190000
  Q     21.170000    9.910000    7.630000
  Q     20.510000    8.710000    8.270000
  Q     21.070000    9.300000    8.170000
  Q      9.220000    5.290000   19.450000
  Q      8.570000    6.220000   18.370000
  Q      8.990000    6.020000   19.100000
  Q      7.520000   17.890000    4.210000
  Q      8.070000   16.620000    4.940000
  Q      7.550000   17.070000    4.430000
  Q     12.970000    9.860000   21.290000
  Q     11.720000    9.060000   21.700000
  Q     12.420000    9.200000   21.290000
  Q     19.460000    5.390000    9.120000
  Q     20.610000    4.920000    8.230000
  Q     20.200000    5.420000    8.790000
  Q      6.840000    5.910000   16.480000
  Q      7.730000    4.650000   16.200000
  Q      7.440000    5.320000   16.610000
  Q      5.660000   13.540000    2.160000
  Q      5.080000   12.750000    3.380000
  Q      5.330000   12.850000    2.570000
  Q      0.330000    9.570000   10.010000
  Q     -0.400000   10.430000   11.150000
  Q      0.200000    9.900000   10.770000
  Q     12.110000   10.570000    2.390000
  Q     11.050000   11.760000    2.560000
  Q     11.390000   10.960000    2.670000
  Q     12.970000   13.360000   15.510000
  Q     13.900000   13.380000   14.320000
  Q     13.320000   13.690000   14.830000
  Q     15.240000   16.110000   12.040000
  Q     16.300000   17.260000   11.950000
  Q     15.690000   16.800000   12.280000
  Q     17.770000    5.780000   16.800000
  Q     18.420000    6.870000   17.670000
  Q     18.060000    6.560000   16.980000
  Q     14.660000   11.330000    8.200000
  Q     14.940000   12.810000    8.320000
  Q     15.140000   12.030000    8.160000
  Q     15.360000   19.140000    8.030000
  Q     15.850000   19.640000    9.360000
  Q     15.710000   19.040000    8.780000
  Q     11.840000   16.600000   20.370000
  Q     12.370000   16.350000   21.770000
  Q     12.160000   16.130000   20.990000
  Q     13.640000   20.340000    6.990000
  Q     15.090000   20.650000    6.850000
  Q     14.440000   20.200000    6.740000
  Q     12.650000   17.390000   12.290000
  Q     11.770000   16.910000   13.480000
  Q     12.200000   16.820000   12.750000
  Q      8.360000    9.000000   20.590000
  Q      9.270000    7.650000   20.240000
  Q      9.050000    8.480000   20.500000
  Q     15.350000    4.130000   15.390000
  Q     15.650000    5.630000   15.390000
  Q     15.490000    4.890000   15.730000
  Q     10.330000   19.030000   15.840000
  Q      9.120000   19.940000   16.240000
  Q      9.950000   19.700000   16.200000
  Q     10.240000   16.540000   14.600000
  Q     11.520000   16.580000   15.580000
  Q     10.890000   16.880000   15.070000
  Q     16.880000   16.850000    6.830000
  Q     15.950000   17.080000    8.080000
  Q     16.280000   16.660000    7.440000
  Q     11.580000   21.380000    7.310000
  Q     11.640000   21.580000    8.770000
  Q     11.980000   21.460000    8.020000
  Q     10.850000    4.220000   10.610000
  Q     10.870000    3.490000   11.960000
  Q     10.970000    3.560000   11.100000
  Q     18.480000    9.530000   20.430000
  Q     17.920000    9.890000   21.790000
  Q     17.920000    9.880000   20.960000
  Q      8.860000    7.600000   10.540000
  Q      9.390000    6.580000    9.430000
  Q      9.420000    7.150000   10.080000
  Q      4.420000    5.630000    9.400000
  Q      3.050000    6.530000    9.020000
  Q      3.910000    6.260000    9.070000
  Q     10.110000   12.420000   20.730000
  Q     10.160000   10.910000   20.470000
  Q     10.310000   11.710000   20.300000
  Q     18.570000   11.150000   11.940000
  Q     18.940000   10.580000   10.570000
  Q     19.010000   11.100000   11.240000
  Q     19.200000    6.580000   11.770000
  Q     18.120000    6.060000   10.810000
  Q     18.780000    6.530000   11.020000
  Q     12.820000    7.240000    1.280000
  Q     14.260000    6.810000    1.850000
  Q     13.470000    7.200000    1.850000
  Q      6.790000   14.150000   13.120000
  Q      5.290000   14.060000   12.700000
  Q      6.030000   14.460000   12.830000
  Q     16.800000   10.030000   12.270000
  Q     16.490000   10.290000   13.630000
  Q     17.010000   10.070000   13.040000
  Q     16.430000   13.220000   10.810000
  Q     16.620000   12.520000   12.130000
  Q     16.180000   12.840000   11.520000
  Q     11.810000    7.970000   18.340000
  Q     10.640000    6.890000   18.700000
  Q     11.420000    7.190000   18.430000
  Q     19.040000   14.380000    6.160000
  Q     19.720000   14.980000    4.930000
  Q     19.060000   14.820000    5.440000
  Q      7.740000    6.260000    6.540000
  Q      8.770000    7.420000    6.440000
  Q      8.460000    6.630000    6.270000
  Q     10.080000   14.900000   -0.590000
  Q      8.730000   14.630000    0.140000
  Q      9.570000   14.530000   -0.010000
  Q     13.740000    6.080000    5.380000
  Q     14.870000    5.020000    5.490000
  Q     14.400000    5.680000    5.750000
  Q      7.880000    0.180000   13.900000
  Q      7.730000    0.580000   12.390000
  Q      7.970000    0.680000   13.230000
  Q     15.320000    2.040000   15.560000
  Q     16.570000    1.390000   14.860000
  Q     16.100000    2.020000   15.210000
  Q     16.280000   13.280000    4.380000
  Q     17.300000   14.350000    3.920000
  Q     16.580000   13.850000    3.850000
  Q     14.480000   10.220000    1.460000
  Q     13.970000    9.150000    2.270000
  Q     14.190000    9.930000    2.140000
  Q     15.210000    7.920000   19.550000
  Q     13.930000    7.310000   20.100000
  Q     14.730000    7.330000   19.850000
  Q      1.010000   12.570000   11.350000
  Q      1.390000   11.510000   10.220000
  Q      1.390000   12.290000   10.630000
  Q      6.770000    6.640000   19.780000
  Q      5.800000    7.850000   19.640000
  Q      6.270000    7.270000   20.060000
  Q      9.970000   20.510000   11.790000
  Q      9.960000   21.730000   12.760000
  Q     10.250000   21.240000   12.120000
  Q      2.410000    9.030000    7.560000
  Q      1.150000    8.690000    6.760000
  Q      1.940000    8.570000    7.010000
  Q      3.830000   18.540000   10.640000
  Q      2.280000   17.910000   10.640000
  Q      3.060000   18.160000   10.960000
  Q     13.820000    0.150000   12.650000
  Q     12.670000    0.530000   11.680000
  Q     13.460000    0.320000   11.870000
  Q      6.700000    1.840000    8.940000
  Q      5.890000    2.750000    9.900000
  Q      6.110000    2.000000    9.500000
  Q     16.050000    9.290000   17.980000
  Q     16.900000    9.650000   19.230000
  Q     16.180000    9.490000   18.790000
  Q     14.970000   15.180000   17.430000
  Q     16.480000   15.360000   17.590000
  Q     15.690000   15.400000   17.840000
  Q     13.160000   15.590000   15.960000
  Q     13.650000   16.850000   15.200000
  Q     13.430000   16.400000   15.910000
  Q      6.670000    7.620000    5.110000
  Q      5.130000    7.450000    5.540000
  Q      5.920000    7.830000    5.470000
  Q     12.520000    2.900000   14.700000
  Q     12.280000    3.970000   13.730000
  Q     12.050000    3.320000   14.160000
  Q      6.510000    9.830000    0.430000
  Q      5.960000   10.970000    1.340000
  Q      6.070000   10.180000    1.060000
  Q     19.270000    8.280000   15.630000
  Q     18.440000    9.550000   15.340000
  Q     19.140000    9.110000   15.400000
  Q      6.730000    6.340000    8.210000
  Q      7.500000    5.070000    8.390000
  Q      6.930000    5.560000    8.030000
  Q     12.570000   17.450000    6.880000
  Q     11.720000   17.860000    8.110000
  Q     12.220000   17.370000    7.630000
  Q      3.460000   12.030000    5.420000
  Q      2.670000   13.290000    5.900000
  Q      2.870000   12.640000    5.350000
  Q      9.660000   13.200000   17.390000
  Q     10.380000   12.020000   18.330000
  Q     10.170000   12.460000   17.600000
  Q     17.800000   12.390000   15.790000
  Q     18.230000   11.460000   16.960000
  Q     17.850000   12.120000   16.620000
  Q      3.870000    7.520000   15.790000
  Q      4.960000    7.710000   16.920000
  Q      4.590000    7.330000   16.190000
  Q     16.200000    4.680000   13.040000
  Q     16.100000    3.210000   13.480000
  Q     15.820000    3.910000   13.110000
  Q     15.590000   10.810000   10.170000
  Q     16.660000    9.630000   10.090000
  Q     15.890000   10.000000   10.240000
  Q     13.960000   17.560000   17.570000
  Q     14.730000   17.670000   18.870000
  Q     14.400000   17.970000   18.130000
  Q      3.880000    5.800000    6.460000
  Q      3.120000    7.190000    6.190000
  Q      3.590000    6.510000    6.000000
  Q     14.550000   11.140000    5.030000
  Q     14.990000   11.880000    6.250000
  Q     14.930000   11.740000    5.450000
  Q      9.930000    1.540000    4.170000
  Q     10.470000    2.850000    5.020000
  Q     10.440000    2.000000    4.680000
  Q      7.290000   19.100000    6.970000
  Q      6.280000   17.960000    6.730000
  Q      6.810000   18.440000    7.200000
  Q      3.980000    9.570000   12.880000
  Q      5.340000    9.440000   13.510000
  Q      4.550000    9.230000   13.350000
  Q     13.490000    5.430000    7.730000
  Q     13.310000    4.960000    9.130000
  Q     13.140000    5.470000    8.480000
  Q     10.440000   21.980000    5.610000
  Q     11.030000   20.700000    5.030000
  Q     10.750000   21.210000    5.650000
  Q      1.350000   15.320000    4.690000
  Q      2.680000   14.500000    4.510000
  Q      2.190000   15.190000    4.600000
  Q      6.770000    5.320000   12.950000
  Q      7.710000    4.230000   13.010000
  Q      7.190000    4.710000   12.610000
  Q     14.200000   12.260000   17.100000
  Q     15.620000   11.830000   17.090000
  Q     14.780000   11.740000   16.930000
  Q      1.140000   10.520000    5.710000
  Q     -0.130000    9.940000    4.890000
  Q      0.310000   10.240000    5.580000
  Q     10.300000    0.400000   10.260000
  Q     10.570000    1.900000    9.990000
  Q     10.300000    1.120000    9.800000
  Q      9.840000    3.540000   14.430000
  Q      8.760000    2.610000   14.320000
  Q      9.060000    3.350000   14.430000
  Q     13.360000   15.940000    1.900000
  Q     13.270000   17.420000    1.730000
  Q     12.960000   16.670000    1.700000
  Q      5.840000    7.050000   14.500000
  Q      7.380000    6.870000   14.510000
  Q      6.610000    6.820000   14.210000
  Q     14.260000    3.660000   10.980000
  Q     12.820000    3.520000   10.490000
  Q     13.660000    3.470000   10.440000
  Q      5.090000    4.750000    7.440000
  Q      4.860000    3.510000    6.700000
  Q      4.610000    4.180000    7.080000
  Q      8.160000   19.900000   11.130000
  Q      8.190000   18.400000   11.490000
  Q      8.530000   19.130000   11.240000
  Q     14.110000   12.190000   20.360000
  Q     14.720000   10.860000   20.230000
  Q     14.170000   11.400000   20.520000
  Q      5.430000    9.700000   18.260000
  Q      4.110000    9.040000   18.450000
  Q      4.920000    9.070000   18.280000
  Q     17.130000    8.090000    6.440000
  Q     15.900000    7.010000    6.060000
  Q     16.340000    7.780000    6.160000
  Q     19.330000    7.730000   13.390000
  Q     20.430000    6.900000   14.040000
  Q     19.700000    7.030000   13.670000
  Q     13.870000   19.130000   10.870000
  Q     13.010000   20.080000   11.630000
  Q     13.280000   19.330000   11.430000
  Q      0.020000   12.200000    3.470000
  Q      1.520000   12.430000    3.480000
  Q      0.730000   12.580000    3.210000
  Q      1.530000   10.690000   14.080000
  Q      1.780000   11.590000   15.370000
  Q      1.970000   11.210000   14.630000
  Q      5.320000   11.000000   15.530000
  Q      4.890000   12.160000   16.400000
  Q      5.330000   11.460000   16.220000
  Q      7.690000    9.340000   14.170000
  Q      7.080000    9.800000   12.730000
  Q      7.270000    9.840000   13.590000
  Q     14.830000   14.740000   19.850000
  Q     13.520000   14.820000   20.760000
  Q     14.110000   14.470000   20.250000
  Q      4.160000    6.590000   11.710000
  Q      4.260000    7.390000   13.060000
  Q      4.000000    6.760000   12.520000
  Q     14.920000   16.730000    5.820000
  Q     14.660000   15.510000    4.970000
  Q     14.800000   16.310000    5.100000
  Q      6.610000   15.210000    1.050000
  Q      7.010000   15.300000   -0.480000
  Q      6.870000   14.930000    0.280000
  Q      4.720000    9.880000    5.150000
  Q      5.900000   10.640000    4.560000
  Q      5.160000   10.550000    5.010000
  Q     15.430000   14.380000    0.730000
  Q     15.610000   14.450000    2.240000
  Q     15.280000   14.670000    1.470000
  Q     18.920000    4.030000   15.380000
  Q     17.540000    3.550000   15.630000
  Q     18.260000    3.930000   15.860000
  Q     10.060000    1.970000   16.400000
  Q      9.760000    2.560000   17.780000
  Q      9.630000    2.060000   17.120000
  Q     15.490000    5.580000   19.020000
  Q     15.790000    4.630000   17.920000
  Q     15.870000    4.880000   18.700000
  Q     18.500000   14.020000   17.150000
  Q     18.790000   15.090000   18.340000
  Q     18.830000   14.730000   17.560000
  Q     11.710000   17.470000    4.780000
  Q     13.340000   17.470000    4.890000
  Q     12.520000   17.760000    4.980000
  Q     14.420000    8.380000    6.090000
  Q     12.990000    8.650000    5.620000
  Q     13.720000    8.830000    6.020000
  Q      5.990000   18.280000   15.250000
  Q      6.300000   18.340000   13.640000
  Q      6.480000   18.390000   14.530000
  Q     18.570000    8.970000    8.850000
  Q     18.420000    8.300000   10.240000
  Q     18.450000    8.960000    9.720000
  Q     20.840000    9.510000   14.200000
  Q     21.780000    9.140000   12.930000
  Q     21.550000    9.540000   13.680000
  Q     10.780000   -0.320000   15.620000
  Q     11.860000    0.490000   14.730000
  Q     11.300000    0.320000   15.380000
  Q      8.210000   17.240000   16.230000
  Q      8.110000   18.210000   17.440000
  Q      7.990000   17.490000   17.000000
  Q      7.520000   10.550000    2.890000
  Q      7.440000   12.020000    3.210000
  Q      7.490000   11.190000    3.400000
  Q      3.620000   12.070000   13.930000
  Q      4.890000   12.840000   14.490000
  Q      4.400000   12.430000   13.900000
  Q      1.040000   13.980000    8.360000
  Q      1.570000   14.950000    7.310000
  Q      1.190000   14.280000    7.560000
  Q     15.290000   18.850000   15.040000
  Q     14.810000   18.060000   13.650000
  Q     14.740000   18.610000   14.400000
  Q      3.980000   10.910000    8.270000
  Q      3.220000   10.160000    9.430000
  Q      3.430000   10.360000    8.610000
  Q      8.030000   15.000000   16.240000
  Q      8.360000   13.710000   15.610000
  Q      8.370000   14.250000   16.240000
  Q      1.600000   15.860000   12.450000
  Q      2.740000   16.900000   12.590000
  Q      2.380000   16.080000   12.640000
  Q     18.220000   11.930000    6.560000
  Q     16.910000   11.360000    5.840000
  Q     17.770000   11.460000    6.010000
  Q     19.630000   12.910000   10.110000
  Q     19.400000   14.430000    9.810000
  Q     19.840000   13.700000    9.830000
  Q      6.030000   13.940000   18.980000
  Q      7.170000   14.670000   18.140000
  Q      6.390000   14.500000   18.420000
  Q     18.650000    9.890000    6.560000
  Q     19.190000    8.440000    6.220000
  Q     18.830000    9.060000    6.700000
  Q     13.010000    4.390000   19.230000
  Q     13.030000    2.980000   20.050000
  Q     12.750000    3.800000   19.780000
  Q      9.790000    5.740000    7.530000
  Q     11.090000    5.230000    8.290000
  Q     10.240000    5.330000    8.180000
  Q      4.800000    9.220000    2.650000
  Q      4.640000    8.450000    3.830000
  Q      4.370000    8.770000    3.140000
  Q     20.090000    9.820000   16.890000
  Q     19.900000    9.850000   18.290000
  Q     20.280000   10.070000   17.650000
  Q     10.020000    9.600000    1.980000
  Q      9.310000    8.950000    0.670000
  Q      9.430000    9.160000    1.510000
  Q     18.400000    3.850000    7.080000
  Q     17.170000    3.520000    6.440000
  Q     17.610000    3.940000    7.000000
  Q      3.190000   15.460000    8.940000
  Q      2.560000   16.800000    8.560000
  Q      3.000000   16.110000    8.420000
  Q     13.200000    1.360000    7.960000
  Q     14.080000    2.510000    8.560000
  Q     13.820000    1.940000    7.970000
  Q      5.380000    7.640000    8.620000
  Q      6.410000    8.710000    8.130000
  Q      6.130000    8.060000    8.630000
  Q      8.480000    9.000000   16.180000
  Q      9.590000    8.140000   15.630000
  Q      8.790000    8.440000   15.670000
  Q     11.720000   13.400000   17.810000
  Q     12.910000   14.130000   18.560000
  Q     12.510000   13.760000   17.870000
  Q      6.860000    8.560000   10.550000
  Q      7.090000    7.490000   11.710000
  Q      7.190000    8.230000   11.270000
  Q     18.060000   18.270000   10.450000
  Q     18.320000   18.290000   12.050000
  Q     18.060000   17.990000   11.250000
  Q     17.790000   15.820000    8.890000
  Q     17.810000   16.110000   10.380000
  Q     17.880000   15.630000    9.690000
  Q      9.820000   16.820000    3.410000
  Q     10.680000   16.480000    2.180000
  Q     10.090000   16.870000    2.590000
  Q     16.800000    4.970000    8.670000
  Q     16.150000    5.800000    9.640000
  Q     16.650000    5.220000    9.460000
  Q     17.310000   16.910000   15.110000
  Q     17.010000   16.490000   13.750000
  Q     17.480000   16.480000   14.440000
  Q      5.760000    4.570000   11.060000
  Q      4.430000    3.930000   11.270000
  Q      5.040000    4.300000   10.790000
  Q     12.870000    1.990000   16.730000
  Q     13.380000    3.380000   16.790000
  Q     13.360000    2.590000   16.490000
  Q     17.110000    3.230000    9.780000
  Q     17.450000    2.680000   11.270000
  Q     17.340000    2.660000   10.420000
  Q      6.460000   11.140000   20.220000
  Q      7.490000   10.450000   19.280000
  Q      6.950000   10.500000   19.940000
  Q     19.200000   12.820000    3.100000
  Q     18.820000   11.730000    4.020000
  Q     19.310000   12.070000    3.460000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.161823   23.224734   18.179165
   1 H     1.0000    0     1.008   20.692501   23.961727   17.007535
   2 H     1.0000    0     1.008   18.916159   24.320775   19.861022
   3 C     6.0000    0    12.011   19.861022   20.522426   19.086234
   4 H     1.0000    0     1.008   18.330343   19.917713   20.125583
   5 H     1.0000    0     1.008   19.804330   19.350796   17.385480
   6 C     6.0000    0    12.011   22.374357   20.201172   20.503529
   7 H     1.0000    0     1.008   23.130248   22.166488   20.957063
   8 H     1.0000    0     1.008   23.772755   19.294104   19.313001
   9 C     6.0000    0    12.011   22.109796   18.802775   22.903481
  10 H     1.0000    0     1.008   22.128693   16.724076   22.468844
  11 H     1.0000    0     1.008   20.352350   19.464179   23.810549
  12 O     8.0000    0    15.999   24.188495   19.407487   24.566440
  13 H     1.0000    0     1.008   23.413707   19.653152   26.134912
  14 O     8.0000    0    15.999   16.837460   23.168042   16.610693
  15 H     1.0000    0     1.008   17.139816   22.487741   14.891042
  16 O     8.0000    0    15.999   17.385480   26.947495    9.580911
  17 H     1.0000    0     1.008   18.027987   26.871906    7.899055
  18 H     1.0000    0     1.008   17.990193   25.473508   10.374596
  19 O     8.0000    0    15.999   18.462624   21.920823   11.754097
  20 H     1.0000    0     1.008   19.747638   20.768090   12.132042
  21 H     1.0000    0     1.008   17.290994   21.051549   10.658055
  22 O     8.0000    0    15.999   27.041981   15.042220   28.119125
  23 H     1.0000    0     1.008   25.473508   15.741419   28.421481
  24 H     1.0000    0     1.008   26.701830   14.078460   26.607344
  25 O     8.0000    0    15.999   23.791652   25.851454   12.434398
  26 H     1.0000    0     1.008   24.320775   27.117570   13.719412
  27 H     1.0000    0     1.008   21.901926   25.964837   12.736754
  28 O     8.0000    0    15.999   15.722521   28.704940   17.914604
  29 H     1.0000    0     1.008   15.344576   26.871906   17.668939
  30 H     1.0000    0     1.008   14.059562   29.404139   18.179165
  31 O     8.0000    0    15.999   18.065782   16.365028   14.116254
  32 H     1.0000    0     1.008   19.501974   16.988638   13.133597
  33 H     1.0000    0     1.008   18.538213   15.911494   15.835905
  34 O     8.0000    0    15.999   12.944624   27.476618   12.547782
  35 H     1.0000    0     1.008   14.475302   27.382132   11.565124
  36 H     1.0000    0     1.008   13.360364   28.497070   14.021768
  37 O     8.0000    0    15.999   26.985289   27.495515   15.987083
  38 H     1.0000    0     1.008   26.493960   27.986844   17.650042
  39 H     1.0000    0     1.008   28.100228   28.799426   15.193398
  40 O     8.0000    0    15.999   23.130248   11.584021   21.580672
  41 H     1.0000    0     1.008   24.642029   11.905275   20.446837
  42 H     1.0000    0     1.008   21.712953   12.358809   20.730296
  43 O     8.0000    0    15.999   13.662720   18.916159   13.379261
  44 H     1.0000    0     1.008   13.076905   18.292549   11.754097
  45 H     1.0000    0     1.008   15.344576   18.046885   13.719412
  46 O     8.0000    0    15.999   12.377706   22.128693   20.201172
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  48 H     1.0000    0     1.008   14.059562   21.883029   19.634255
  49 O     8.0000    0    15.999   19.483076   28.837221   14.305227
  50 H     1.0000    0     1.008   18.292549   29.158474   15.533549
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  52 O     8.0000    0    15.999   28.440378   22.090899   26.475063
  53 H     1.0000    0     1.008   27.949050   22.185385   28.251406
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  55 O     8.0000    0    15.999   19.577563   25.813659   25.076666
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  57 H     1.0000    0     1.008   19.426385   27.212056   23.791652
  58 O     8.0000    0    15.999   18.802775   32.314317   10.299007
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  61 O     8.0000    0    15.999   11.262768   30.859228   17.158713
  62 H     1.0000    0     1.008    9.524220   30.651358   16.497309
  63 H     1.0000    0     1.008   11.943069   32.333214   16.327234
  64 O     8.0000    0    15.999   23.375912   20.881474   14.229638
  65 H     1.0000    0     1.008   23.772755   22.563330   13.700514
  66 H     1.0000    0     1.008   24.623132   19.747638   13.360364
  67 O     8.0000    0    15.999   20.522426   26.153810    4.951082
  68 H     1.0000    0     1.008   19.879919   26.493960    3.118048
  69 H     1.0000    0     1.008   22.279871   26.456166    5.272336
  70 O     8.0000    0    15.999   25.360125   26.512858    7.426624
  71 H     1.0000    0     1.008   24.755412   26.097118    9.184069
  72 H     1.0000    0     1.008   27.023084   25.927043    7.256548
  73 O     8.0000    0    15.999   18.198063   30.178926   22.166488
  74 H     1.0000    0     1.008   17.574453   29.800981   20.522426
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  76 O     8.0000    0    15.999   20.579118   17.253200    9.713192
  77 H     1.0000    0     1.008   20.824782   15.476857    9.316350
  78 H     1.0000    0     1.008   20.975960   18.273652    8.201411
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  80 H     1.0000    0     1.008   24.774310   28.440378   22.374357
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  82 O     8.0000    0    15.999   31.917474   12.094247   26.059323
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  85 O     8.0000    0    15.999   21.599570   14.210741   29.328550
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  90 H     1.0000    0     1.008   10.884823   24.377467   14.116254
  91 O     8.0000    0    15.999   22.223179   20.427940   29.366344
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  93 H     1.0000    0     1.008   22.695611   19.634255   30.972611
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 517 Q     0.6645    0     0.000    1.965315   26.418371   15.798110
 518 Q     0.6645    0     0.000    2.966870   28.251406   13.813898
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 521 Q     0.6645    0     0.000   27.986844   34.128454   25.794762
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 524 Q     0.6645    0     0.000    6.084918   19.199618   17.820117
 525 Q    -1.3290    0     0.000    6.481761   19.577563   16.270542
 526 Q     0.6645    0     0.000   15.174501   28.345892   30.689152
 527 Q     0.6645    0     0.000   15.798110   25.908145   29.498625
 528 Q    -1.3290    0     0.000   15.817008   26.928597   30.689152
 529 Q     0.6645    0     0.000    3.023562   29.971056   23.527090
 530 Q     0.6645    0     0.000    5.177850   31.936372   23.791652
 531 Q    -1.3290    0     0.000    4.497548   30.386796   23.886138
 532 Q     0.6645    0     0.000   34.430810   22.544433   12.396603
 533 Q     0.6645    0     0.000   31.955269   21.467289   11.036001
 534 Q    -1.3290    0     0.000   33.580433   21.656261   11.357254
 535 Q     0.6645    0     0.000   37.095324   24.396364   19.105131
 536 Q     0.6645    0     0.000   36.660687   27.268748   18.538213
 537 Q    -1.3290    0     0.000   37.492166   25.889248   18.576008
 538 Q     0.6645    0     0.000   11.395049   26.342782   35.867002
 539 Q     0.6645    0     0.000   13.549336   27.722282   34.279632
 540 Q    -1.3290    0     0.000   12.075350   27.401029   34.808755
 541 Q     0.6645    0     0.000   35.243392   18.689391   12.396603
 542 Q     0.6645    0     0.000   36.263845   15.949289   11.754097
 543 Q    -1.3290    0     0.000   35.583543   17.120919   12.661165
 544 Q     0.6645    0     0.000   24.585337    8.295898   36.339434
 545 Q     0.6645    0     0.000   24.623132    5.631384   37.889009
 546 Q    -1.3290    0     0.000   24.094008    7.180959   37.378783
 547 Q     0.6645    0     0.000   18.500419   10.847028   14.229638
 548 Q     0.6645    0     0.000   20.957063    9.883268   15.665830
 549 Q    -1.3290    0     0.000   19.350796   10.072240   15.457960
 550 Q     0.6645    0     0.000    9.070685   17.423275    5.007774
 551 Q     0.6645    0     0.000    8.768329   15.968186    7.237651
 552 Q    -1.3290    0     0.000    8.258103   16.572898    5.933740
 553 Q     0.6645    0     0.000   37.964598   18.557111   31.917474
 554 Q     0.6645    0     0.000   37.605550   18.613802   34.563091
 555 Q    -1.3290    0     0.000   38.323646   19.029542   33.353666
 556 Q     0.6645    0     0.000   18.935056   18.141371    3.741658
 557 Q     0.6645    0     0.000   17.593350   16.913049    1.266117
 558 Q    -1.3290    0     0.000   17.820117   17.309891    2.853486
 559 Q     0.6645    0     0.000   34.770961    7.275446   13.379261
 560 Q     0.6645    0     0.000   32.446598    6.651836   12.169836
 561 Q    -1.3290    0     0.000   33.278077    7.445521   13.228083
 562 Q     0.6645    0     0.000    6.028226   29.215166   16.894152
 563 Q     0.6645    0     0.000    4.837699   31.747399   16.176056
 564 Q    -1.3290    0     0.000    5.669178   30.443488   15.911494
 565 Q     0.6645    0     0.000   24.944385    2.570028   15.042220
 566 Q     0.6645    0     0.000   26.607344    4.743213   16.176056
 567 Q    -1.3290    0     0.000   26.116015    3.666069   15.061117
 568 Q     0.6645    0     0.000   10.166727   14.437508   16.289439
 569 Q     0.6645    0     0.000   12.113145   16.459515   15.363473
 570 Q    -1.3290    0     0.000   11.584021   15.231193   16.308337
 571 Q     0.6645    0     0.000   16.024878   17.007535   30.575769
 572 Q     0.6645    0     0.000   18.122474   15.382371   29.536419
 573 Q    -1.3290    0     0.000   16.610693   15.949289   29.612009
 574 Q     0.6645    0     0.000   22.147590   25.322330   33.656022
 575 Q     0.6645    0     0.000   24.396364   26.701830   35.073317
 576 Q    -1.3290    0     0.000   23.640474   26.002632   33.769406
 577 Q     0.6645    0     0.000   12.963521   16.176056   19.936611
 578 Q     0.6645    0     0.000   13.398158   14.154049   22.128693
 579 Q    -1.3290    0     0.000   13.587131   15.552446   21.297214
 580 Q     0.6645    0     0.000   34.128454   34.525296   19.747638
 581 Q     0.6645    0     0.000   34.619783   34.563091   22.771200
 582 Q    -1.3290    0     0.000   34.128454   33.996173   21.259419
 583 Q     0.6645    0     0.000   33.618228   29.895467   16.799665
 584 Q     0.6645    0     0.000   33.656022   30.443488   19.615357
 585 Q    -1.3290    0     0.000   33.788303   29.536419   18.311446
 586 Q     0.6645    0     0.000   18.557111   31.785194    6.443966
 587 Q     0.6645    0     0.000   20.182275   31.142687    4.119603
 588 Q    -1.3290    0     0.000   19.067337   31.879680    4.894391
 589 Q     0.6645    0     0.000   31.747399    9.391939   16.383926
 590 Q     0.6645    0     0.000   30.519077   10.960412   18.216960
 591 Q    -1.3290    0     0.000   31.463940    9.864370   17.876809
 592 Q     0.6645    0     0.000   32.711159   31.955269   28.553762
 593 Q     0.6645    0     0.000   32.144242   31.161584   25.983734
 594 Q    -1.3290    0     0.000   33.032413   31.142687   27.287645
 595 Q     0.6645    0     0.000   10.884823    8.636048   20.900371
 596 Q     0.6645    0     0.000    8.371487    7.426624   21.297214
 597 Q    -1.3290    0     0.000    9.524220    8.125822   20.390145
 598 Q     0.6645    0     0.000   24.320775    3.760555   31.615118
 599 Q     0.6645    0     0.000   25.284536    6.387274   31.728502
 600 Q    -1.3290    0     0.000   25.246741    4.894391   31.161584
 601 Q     0.6645    0     0.000   32.333214    6.103815   18.481522
 602 Q     0.6645    0     0.000   32.975721    5.064466   21.297214
 603 Q    -1.3290    0     0.000   32.767851    5.026672   19.690946
 604 Q     0.6645    0     0.000   12.207631   21.051549   38.210262
 605 Q     0.6645    0     0.000   14.154049   19.747638   36.433920
 606 Q    -1.3290    0     0.000   13.133597   19.842124   37.681139
 607 Q     0.6645    0     0.000   36.282742   24.226289    5.858151
 608 Q     0.6645    0     0.000   35.564646   22.166488    7.596699
 609 Q    -1.3290    0     0.000   36.490612   22.808994    6.538452

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.092062269287     0.00000000     0.00000000
 H      1   2   0     1.070233619356   111.63428079     0.00000000
 C      1   2   3     1.553125880281   109.12153616   243.51507656
 H      4   1   2     1.030048542545   105.29098496   181.72419321
 H      4   1   2     1.093297763649   105.14039733   291.21533835
 C      4   1   2     1.536326788154   117.32194994    55.47252643
 H      7   4   1     1.139824547902   107.79600730    10.52695086
 H      7   4   1     1.083928041892   110.87185516   254.11538889
 C      7   4   1     1.476516169908   113.15817337   129.91918674
 H     10   7   4     1.123832727767   108.28088444    82.94287187
 H     10   7   4     1.103539759139   107.16227314   319.53623763
 O     10   7   4     1.444576062380   109.92259539   202.59144163
 H     13  10   7     0.934826187053   103.75097960   135.78984158
 O      1   2   3     1.484149588148   107.72331045   123.41296748
 H     15   1   2     0.991614844584   112.75741483    44.28700106
 O     16  15   1     3.671866010627   118.33768813   255.58692141
 H     17  16  15     0.953572231139   134.42075746   161.75992972
 H     17  16  15     0.941912947145    30.51996272   142.61431119
 O     16  15   1     1.826362505090   162.85838981   310.26593820
 H     20  16  15     0.935147047260   101.03807268    85.02642909
 H     20  16  15     0.965608616366   112.21608488   198.16142874
 O     14  13  10     3.277575323314    85.64059037   120.69352530
 H     23  14  13     0.922713389954    39.65449066   210.94940167
 H     23  14  13     0.965660395791    91.06450534   316.72419753
 O      2   1   3     3.089660175489   162.54876578   227.39388539
 H     26   2   1     0.994836670012    80.32811993   138.51989106
 H     26   2   1     1.014494948238    51.12619467    30.67050123
 O      3   1   2     3.049491760933   101.46290223    82.07117949
 H     29   3   1     0.998899394334    54.27789092    51.60846009
 H     29   3   1     0.964831591523   138.43503502   116.54480539
 O      6   4   1     2.517081643491   158.71493749   264.25235681
 H     32   6   4     0.978212655817    82.50908202   164.27827053
 H     32   6   4     0.973755616158    54.44875679   288.72348722
 O     17  16  15     2.840035211049    67.10878863   307.35457199
 H     35  17  16     0.963846460802     2.88020201   116.68974322
 H     35  17  16     0.973858305915   108.08983658    81.61018073
 O     27  26   2     1.862283544469   136.54144547    94.55866264
 H     38  27  26     0.953729521405   114.67231091   225.95254267
 H     38  27  26     1.000299955013   104.48353074   104.08130735
 O     11  10   7     2.810729442689   169.45079415    94.92367734
 H     41  11  10     1.014347080639    94.90144492   311.12173124
 H     41  11  10     0.965971014058    61.36365700   206.23152419
 O     22  20  16     2.652715589731   109.97430651   342.54022546
 H     44  22  20     0.971905345185    83.98199082   182.37828114
 H     44  22  20     1.017889974408    69.85797785   292.29257064
 O     15   1   2     3.079301868931   107.08023655   191.21579528
 H     47  15   1     0.993428407083    81.61093586   170.98887506
 H     47  15   1     0.948156105291    27.10937703   320.63466125
 O     28  26   2     2.153531982581   133.50430929    94.37973718
 H     50  28  26     0.921032029845   143.98218872   235.81374533
 H     50  28  26     0.949420876113   107.02093569     9.05468120
 O     13  10   7     2.845874206637   158.24202766    15.23736451
 H     53  13  10     0.976575649911    99.01326582   132.95346055
 H     53  13  10     0.953886785735    14.46405045   319.74708278
 O      3   1   2     2.892092667948   157.96379781   267.90625659
 H     56   3   1     0.950105257327   123.48479110    50.63370681
 H     56   3   1     1.008166652890    63.07728042   142.73483706
 O     52  50  28     2.624614257372    92.52546497    98.80612372
 H     59  52  50     1.006677704134    40.49330529   345.35058503
 H     59  52  50     1.021028892833    77.13875950   121.97749618
 O     31  29   3     1.753539278146   153.31746610   217.20399810
 H     62  31  29     0.990454441153   147.56742177    89.80725926
 H     62  31  29     0.965194280961   100.39553424   305.68728162
 O     21  20  16     2.218580627338   135.94382816   292.85564217
 H     65  21  20     0.956347217280    93.94032215   323.74041490
 H     65  21  20     1.003593543224   108.88315459   215.20887611
 O     18  17  16     2.078557191900   159.16133770   313.47056020
 H     68  18  17     1.043503713458   117.33559803   175.44663992
 H     68  18  17     0.958853482029   116.89623606   321.83395705
 O     70  68  18     1.989321492369   154.00543164    35.27335584
 H     71  70  68     1.007819428271   105.38792660   352.85426367
 H     71  70  68     0.937336652436   135.17336348   130.55189341
 O     58  56   3     1.904468429772   159.51442239   124.57774933
 H     74  58  56     0.951735257306   110.97089252   241.77036322
 H     74  58  56     0.962133046933    88.66782140   127.69713449
 O     33  32   6     1.902787429010   139.74866315   201.11543979
 H     77  33  32     0.971905345185   100.04616567   292.22312607
 H     77  33  32     0.987775278087   150.96412828   111.08713590
 O     39  38  27     1.904048318715   158.43217166   104.66079043
 H     80  39  38     0.932362590412   138.05898346   206.75874479
 H     80  39  38     0.974987179403   114.09885262     1.69446272
 O     25  23  14     2.967187220247    95.42112848   141.15875301
 H     83  25  23     0.958592718520   135.74148875     1.02076451
 H     83  25  23     0.980357077804    41.17313945   314.79787242
 O     24  23  14     2.255881202546   135.26276948   141.19480733
 H     86  24  23     0.937069901341   120.57569331    55.95681739
 H     86  24  23     0.947945146092    80.37083868   315.91155082
 O     48  47  15     1.950230755577   162.10645519    28.99961971
 H     89  48  47     0.942920993509    86.65178902     6.89672934
 H     89  48  47     0.983615778645   121.81238637   274.42398418
 O     14  13  10     1.867913274218   172.41613167   207.36366592
 H     92  14  13     0.992673158698   127.13546660    86.64098940
 H     92  14  13     0.980510071340   127.84974222   275.46875305
 O     85  83  25     2.620190832745   128.89819680   121.36111016
 H     95  85  83     0.942655822663    52.48254416   221.68862522
 H     95  85  83     0.953834367173    72.02660879   354.81874482
 O     25  23  14     2.087606284719   135.93741300   231.49571602
 H     98  25  23     0.987218314255   111.04560429   274.96056212
 H     98  25  23     0.968555625661    91.62958068   159.92687549
 Q     56   3   1     6.089285672392   117.34769551   230.42026532
 Q    101  56   3     1.485496549979    35.27000612   325.42198600
 Q    102 101  56     0.827103379270    26.71545884   115.44280352
 Q     73  71  70     4.178253223537   131.25230279   299.58283424
 Q    104  73  71     1.463352315746   123.46422341   250.97891063
 Q    105 104  73     0.803616824115    27.47911705   252.13020912
 Q     87  86  24     3.030132010326   108.86916499   334.67777182
 Q    107  87  86     1.507348665704    46.43140468   148.31140094
 Q    108 107  87     0.830240928888    25.10922025   124.46771194
 Q    105 104  73     6.733327557753   108.06900788   312.24657945
 Q    110 105 104     1.451895313031    71.11266647   104.15394948
 Q    110 105 104     0.807155499269    46.98923959    89.61619076
 Q     94  92  14     2.671684861656   167.22818451   122.84990378
 Q    113  94  92     1.494857852774    52.57707991   273.48158737
 Q    113  94  92     0.835583628370    36.43708775   240.89545917
 Q     48  47  15     2.985782979387    93.75007255   179.67632773
 Q    116  48  47     1.596276918332    38.21557180   303.29095351
 Q    117 116  48     0.840297566342    21.52485548   207.30281580
 Q     61  59  52     2.516127977667   153.79534948    42.54874390
 Q    119  61  59     1.590817399955    55.21909095   109.41487813
 Q    120 119  61     0.867986175005    23.67456962    54.83080697
 Q    119  61  59     2.072100383669   132.72541782   288.42563641
 Q    122 119  61     1.515981530230    96.83419774   104.30070610
 Q    122 119  61     0.843148859929    72.24397689    94.57400916
 Q     35  17  16     6.456415414144    85.38577836   245.32144654
 Q    125  35  17     1.514331535695   165.30172600   173.12063867
 Q    126 125  35     0.826861536172    24.32298231   129.69067591
 Q     78  77  33     2.658608658678   133.59635789   226.86535132
 Q    128  78  77     1.553125880281    63.23486005   182.34402364
 Q    128  78  77     0.844866853415    45.68073962   161.17215072
 Q    125  35  17     4.092260988744    49.58261121   271.09263072
 Q    131 125  35     1.591163096606    95.55927226    29.30139803
 Q    131 125  35     0.842258867570    76.87454842    38.20085411
 Q    129 128  78     2.363154671197   142.92449691   119.59652566
 Q    134 129 128     1.535610627731    62.12614612   213.85363277
 Q    134 129 128     0.827647267862    46.32302056   190.90567242
 Q    116  48  47     2.446344211267    87.68691130   128.84852764
 Q    137 116  48     1.521118009886   115.91168580   276.40287126
 Q    137 116  48     0.839166252896   121.47932067   304.59354550
 Q     64  62  31     2.263824198121   132.97895758   222.56579044
 Q    140  64  62     1.495359488551   133.46642730    61.95788881
 Q    140  64  62     0.821340367935   121.99941542    31.89659128
 Q     42  41  11     2.673443472378   145.22992110    28.02176987
 Q    143  42  41     1.594176903609    57.71079278   216.59714162
 Q    144 143  42     0.856796358536    22.62170714   322.06932532
 Q     63  62  31     2.342605387170   133.79859782   241.70990135
 Q    146  63  62     1.460992813124   101.05202914    47.99350193
 Q    147 146  63     0.808331615118    27.33460617   250.94072225
 Q     59  52  50     3.376299749726   122.36385608   210.15562614
 Q    149  59  52     1.493753661083    76.05618467   165.78964523
 Q    150 149  59     0.810308583195    24.45640583   105.19881075
 Q    111 110 105     5.791864984614   116.11268351   125.28963977
 Q    152 111 110     1.530261415576    47.11830892   153.06178602
 Q    152 111 110     0.847230783199    40.37483913   116.48235159
 Q     31  29   3     2.968804473184   122.07553712    55.72678541
 Q    155  31  29     1.561441641561    61.36242186   145.35400112
 Q    155  31  29     0.861452262171    77.61335019   124.89061304
 Q     56   3   1     1.822992046061    93.08457118   256.57673730
 Q    158  56   3     1.515057754675   149.26917912    55.39463836
 Q    159 158  56     0.841011296000    26.17649217   175.63177553
 Q    153 152 111     3.288464687358   128.75031026   193.38424459
 Q    161 153 152     1.505855238726    55.68534590    18.83107084
 Q    161 153 152     0.813265024454    40.18310222   350.62406628
 Q     73  71  70     4.583513935836   120.51339166   124.43448458
 Q    164  73  71     1.532253242777    38.43230781   341.90109097
 Q    164  73  71     0.847761758987    49.19638916   307.42811026
 Q    138 137 116     3.227785618656   126.32763696   303.01397421
 Q    167 138 137     1.421267040355   117.00978458    79.25036016
 Q    168 167 138     0.801061795369    28.57934272   203.98073873
 Q    155  31  29     2.511055554941   130.73666108    24.01362187
 Q    170 155  31     1.584077018330    57.68630170   326.32023746
 Q    171 170 155     0.857321409974    24.02616872   216.97187729
 Q    135 134 129     3.175925062088    96.49893235    95.85598620
 Q    173 135 134     1.486236858647    66.78911082    75.50053154
 Q    174 173 135     0.827768083463    26.39558425    77.36878440
 Q     93  92  14     2.937635103276   117.30722497   122.47724606
 Q    176  93  92     1.564384863133   149.11660697   273.70026356
 Q    176  93  92     0.852525659438   150.73655955   321.70602823
 Q    112 110 105     3.295861040760    90.30368104    59.92634500
 Q    179 112 110     1.511687798456   137.29704130   166.62172454
 Q    180 179 112     0.819573059587    22.86338569   243.76907918
 Q    108 107  87     3.991566108685   149.48595845    91.27119040
 Q    182 108 107     1.566460979405    87.79564290   252.40503247
 Q    182 108 107     0.841605608346    84.41735353   228.80579591
 Q    132 131 125     2.616906570743   112.98990758   172.15604813
 Q    185 132 131     1.564704444935    73.80554856   168.41895564
 Q    185 132 131     0.849529281426    50.30567725   166.56435201
 Q    113  94  92     2.434214452344   159.07640977    57.43559793
 Q    188 113  94     1.539675290443   102.10266763    75.55170591
 Q    189 188 113     0.823225364041    24.31135865    50.41612376
 Q    180 179 112     3.584326994012   164.48737325   149.33792785
 Q    191 180 179     1.528234275234    85.77457917    12.92253971
 Q    191 180 179     0.810802072025    66.53732574    28.05521464
 Q    183 182 108     2.580910691985   135.37483314   117.92375054
 Q    194 183 182     1.567832899259    81.18778500   313.80547258
 Q    195 194 183     0.837317144217    22.00958311    10.13120426
 Q    125  35  17     2.319525813609    34.85282066   337.90796287
 Q    197 125  35     1.564896162689    75.62442409    23.15097561
 Q    198 197 125     0.853580693315    24.83857760    49.92249175
 Q    116  48  47     3.808490514626   129.97995778   226.18973257
 Q    200 116  48     1.603776792450    82.63858720   197.19472774
 Q    200 116  48     0.838689453850    69.02262656   179.01612923
 Q     79  77  33     2.373309924978   164.41463977   136.62520445
 Q    203  79  77     1.602685246703    85.00622340   190.41674952
 Q    203  79  77     0.865390085453    63.31963446   181.81753616
 Q     54  53  13     2.500079998720   116.26948286   285.86246798
 Q    206  54  53     1.510430402236    51.96646836   336.74151581
 Q    207 206  54     0.832225930863    24.90777994   189.51104161
 Q     80  39  38     2.322627822102    99.42505685   117.47787767
 Q    209  80  39     1.566588650540   155.09728812    14.76480648
 Q    210 209  80     0.832225930863    22.40947308   144.28588279
 Q     97  95  85     2.373731240052   161.90759257   280.04539442
 Q    212  97  95     1.538668255343    64.71518875   240.09545694
 Q    213 212  97     0.837735041645    24.57884865   335.37836506
 Q     67  65  21     2.169838703683    90.73672825   165.86825502
 Q    215  67  65     1.511026141402   125.29546136   308.45503128
 Q    216 215  67     0.820975030071    25.72122047   232.27533877
 Q     40  38  27     3.930674242417   139.37664228    90.86109615
 Q    218  40  38     1.502997005985   111.62083034    67.72332654
 Q    218  40  38     0.833666600027    86.04527296    75.69366242
 Q    206  54  53     5.949294075771   132.38759157   211.22274984
 Q    221 206  54     1.517695621658   126.69218507   340.17311732
 Q    222 221 206     0.837197706638    25.34612377   337.25195796
 Q    218  40  38     2.340939982144   114.71787357   290.86168416
 Q    224 218  40     1.489362279635    55.46768420   220.95436392
 Q    225 224 218     0.798185442112    26.20538626    67.69966397
 Q     81  80  39     2.426870412692   131.38090673   315.85127519
 Q    227  81  80     1.555924162676    87.22366868   182.15137567
 Q    228 227  81     0.851997652579    24.74734752   343.24592239
 Q    184 182 108     3.390781620807   129.07516553   251.04645084
 Q    230 184 182     1.665262742032    24.99292226    53.78293849
 Q    230 184 182     0.868677155219    44.01152030    63.59454209
 Q     99  98  25     2.198863342730   126.49289426    73.43624491
 Q    233  99  98     1.529705854078    76.32861417   295.33161892
 Q    234 233  99     0.829939756850    24.19940479   143.00989058
 Q    228 227  81     3.483905854067   124.34220968   172.68758070
 Q    236 228 227     1.565950190779   147.78205146    86.85336961
 Q    236 228 227     0.850235261560   162.00236787    37.26945910
 Q    228 227  81     1.931890266035   161.87968858   247.47998640
 Q    239 228 227     1.612575579624    73.67635957   202.71086733
 Q    240 239 228     0.864291617453    21.78490808    74.98381625
 Q    164  73  71     2.690576146479    83.35434413    62.32912960
 Q    242 164  73     1.574896822017   164.21574446   308.55904176
 Q    243 242 164     0.833606621855    23.54998981    78.77485477
 Q    120 119  61     2.305948828574    87.25000402   211.48477744
 Q    245 120 119     1.474855925167   112.81977227   339.79294374
 Q    245 120 119     0.818840643837   128.71609572     5.33594856
 Q     43  41  11     2.433433787881    82.44144259   196.38565426
 Q    248  43  41     1.534861557275   108.65653137    51.89064686
 Q    248  43  41     0.830722577038   129.21270940    33.43100234
 Q    213 212  97     3.833640567398   154.85242318    76.22763903
 Q    251 213 212     1.514199458460   143.68782692    33.68714066
 Q    252 251 213     0.830060238778    25.71500384   270.50186305
 Q     34  32   6     2.498099277451   142.30841784   115.07963537
 Q    254  34  32     1.597936168938    58.85304256    90.28588491
 Q    254  34  32     0.853053339481    57.12917509   115.87496595
 Q    254  34  32     4.989398761374   105.69155983    18.34956123
 Q    257 254  34     1.682646724657   124.39899564   285.62890013
 Q    257 254  34     0.875157128749   108.69363948   297.94850737
 Q    230 184 182     3.844281467323   135.50248065   109.59744455
 Q    260 230 184     1.533036203095    29.81972448   339.94517863
 Q    261 260 230     0.831504660239    24.89287487   133.32176643
 Q    153 152 111     2.222678564255   116.61406087    86.52416713
 Q    263 153 152     1.529280876752   106.10841811   282.29304250
 Q    263 153 152     0.828311535595    82.66344249   274.25998713
 Q    191 180 179     2.916539044827    82.16374968   150.71129856
 Q    266 191 180     1.535708305636    49.95014584   111.96729377
 Q    267 266 191     0.837018518314    25.64434551   305.69444398
 Q    128  78  77     2.498439512976   108.22410917   284.27810256
 Q    269 128  78     1.607295865732    63.45711542   155.79013254
 Q    269 128  78     0.865447860937    45.47972935   137.46031891
 Q    160 159 158     2.158448516875   115.46860121   116.41517595
 Q    272 160 159     1.560288434874   128.05559031    24.90000923
 Q    273 272 160     0.851175657547    25.30944039   174.12269278
 Q    263 153 152     2.120424485805   152.41320136    73.63835741
 Q    275 263 153     1.418908030846   103.57709521    17.29468869
 Q    275 263 153     0.799124520960    84.50030632   355.40305131
 Q     82  80  39     2.766857423143   103.84199713    53.38133401
 Q    278  82  80     1.506154042587    88.30726999   143.17755121
 Q    279 278  82     0.817373843477    25.32262245    17.74333074
 Q    115 113  94     2.067704040718    85.12922945   263.69483032
 Q    281 115 113     1.632452143250   166.90856688    54.08249748
 Q    281 115 113     0.876698351772   171.49119428   241.81152274
 Q    112 110 105     2.129225211198   114.19633703   267.83692023
 Q    284 112 110     1.528168838839   107.60635735    21.14192752
 Q    284 112 110     0.844037913840   132.78888748    26.56791257
 Q    135 134 129     2.849807011010   144.95737847   186.92252257
 Q    287 135 134     1.554509568964    71.77494764   198.04772614
 Q    287 135 134     0.853346354067    46.66511558   193.13106497
 Q     69  68  18     2.446548589340   166.34290308   106.89910250
 Q    290  69  68     1.558300356157    70.40151338   230.03713773
 Q    290  69  68     0.856387762640    48.05732815   217.44010935
 Q    130 128  78     1.885895012985    82.32845650   241.95327935
 Q    293 130 128     1.553254647506   141.42231117   292.28573723
 Q    294 293 130     0.850940655980    24.56482014   182.18213483
 Q    249 248  43     4.864134044206   131.79300318   139.63862107
 Q    296 249 248     1.569267344973    60.10103977     9.94597128
 Q    296 249 248     0.840832920383    37.97733360   354.89665725
 Q    233  99  98     2.097117068740   113.40869640   121.71897312
 Q    299 233  99     1.573213272255   111.36631724    92.65203123
 Q    299 233  99     0.855160803592    88.68679655    99.26055524
 Q     73  71  70     2.098952119511   158.47406687   185.59413616
 Q    302  73  71     1.548192494492   113.58909125   262.09873633
 Q    302  73  71     0.834146270147    91.86564707   247.15529664
 Q    104  73  71     2.279078761254    75.69667766    60.05716835
 Q    305 104  73     1.435653161456    69.28797955   244.29173788
 Q    305 104  73     0.794103267844    58.57164707   272.91108509
 Q    113  94  92     3.102805182412   125.21809320   242.05079642
 Q    308 113  94     1.520855022676    71.37235780   243.48175079
 Q    308 113  94     0.817618492942    94.03699556   250.23400074
 Q    137 116  48     2.280043859227    67.04138546   173.32767113
 Q    311 137 116     1.595274271089    80.44292775   301.60297514
 Q    311 137 116     0.860929730001    57.19827132   295.18436674
 Q    183 182 108     2.324758051927    90.59473691   204.18834147
 Q    314 183 182     1.557112712683   124.62416588   160.55745802
 Q    314 183 182     0.851645466142   141.96435720   136.63949183
 Q    122 119  61     2.370042193717   119.35165032   201.00419444
 Q    317 122 119     1.558653264841   171.76672112   291.16821697
 Q    317 122 119     0.848645980371   147.73745598   294.88409596
 Q    258 257 254     2.964995784145   137.55601676    36.91401336
 Q    320 258 257     1.530751449452   104.34368041   138.09178665
 Q    321 320 258     0.837257427557    25.72576678   306.19928485
 Q    142 140  64     2.334502088241   122.36442324   322.74074647
 Q    323 142 140     1.673140759171   141.83041495   291.47701581
 Q    324 323 142     0.879374777896    21.75777665   187.28454861
 Q    300 299 233     3.739545426920    79.37725655   246.82311552
 Q    326 300 299     1.551708735556   146.43249039    61.62177950
 Q    327 326 300     0.839225833730    25.78238091    91.71953585
 Q    297 296 249     3.814577302926   168.60033701   246.20736099
 Q    329 297 298     1.551064150833    76.99858454   317.49595624
 Q    329 297 298     0.829035584279    69.20576520   292.13159178
 Q     95  85  83     2.057790076757   148.69645292   271.81760604
 Q    332  95  85     1.553898323572   129.27924463   135.90673235
 Q    332  95  85     0.844393273303   153.60189030   132.85611099
 Q    206  54  53     3.316443878615    92.65173258   243.16869108
 Q    335 206  54     1.529084693534   136.11297617    19.56386919
 Q    336 335 206     0.829578206078    25.41859093   201.11297648
 Q    240 239 228     1.952972094015   140.55469127   292.98751290
 Q    338 240 239     1.550902962793    76.00292476   105.03422505
 Q    338 240 239     0.855277732669    76.91701988   131.90743176
 Q    175 174 173     2.186641260015    94.16942027   169.88280623
 Q    341 175 174     1.607917908352   138.54224162   317.98024238
 Q    341 175 174     0.858020978765   148.16205346   283.19063451
 Q     99  98  25     2.834942680197    88.40295929   145.52871383
 Q    344  99  98     1.464035518695    48.84149063    36.59583778
 Q    345 344  99     0.812588456723    27.27383343   176.30712428
 Q    173 135 134     3.632850120773   161.68185057    42.57602018
 Q    347 173 135     1.558909875522    99.53167957   136.87309188
 Q    347 173 135     0.844393273303    88.99133586   116.67460790
 Q     97  95  85     2.193877845278   111.14908042    92.90202764
 Q    350  97  95     1.544635879423    68.99124650   358.71544795
 Q    351 350  97     0.828975271043    25.34665924   171.25277613
 Q    287 135 134     1.953304891716   162.57527468    94.08214164
 Q    353 287 135     1.496061496062    78.57813735   343.58834407
 Q    353 287 135     0.825106053789    69.47811902   318.52823274
 Q     52  50  28     2.370864821115   148.96347215    36.79056349
 Q    356  52  50     1.550322547085    59.30279539   173.56052468
 Q    356  52  50     0.831504660239    48.03183228   198.53103852
 Q    198 197 125     2.702665351093   160.92659371   291.48558857
 Q    359 198 197     1.562721984231   108.66686749   335.94479381
 Q    359 198 197     0.851528038294    99.34757567     0.44850289
 Q    176  93  92     2.463270184125    60.14704082   158.51638074
 Q    362 176  93     1.671645895517    66.91108219   282.71597849
 Q    363 362 176     0.877838253894    22.41136475    72.51641393
 Q    163 161 153     2.089330036160   100.04933160   227.35243482
 Q    365 163 161     1.555217026656   135.24626519   207.22901203
 Q    366 365 163     0.834026378480    25.05894778   116.26825676
 Q    194 183 182     3.448057424116   131.89976147   124.65236709
 Q    368 194 183     1.581486642372    47.11304437     1.50702368
 Q    368 194 183     0.845281018360    21.03795432     0.64915777
 Q     83  25  23     1.999249859322    91.15040709   146.25041991
 Q    371  83  25     1.537693077308   137.52312084   249.62844230
 Q    372 371  83     0.839821409587    25.68359104   141.15169870
 Q    215  67  65     2.239687478199   132.51908574    90.00233255
 Q    374 215  67     1.594898115868   113.96852048    81.74067786
 Q    374 215  67     0.866602561732   115.58221410    56.30793953
 Q    340 338 240     2.093346602930   123.94308575   105.23907827
 Q    377 340 338     1.514925740754   148.14742178    47.59750178
 Q    377 340 338     0.821766390162   162.25533857   106.04872772
 Q    342 341 175     2.265259367048   135.57167080    98.13122434
 Q    380 342 341     1.607046981267    64.06891752   177.30637536
 Q    381 380 342     0.848174510346    23.38424702    53.13069939
 Q    104  73  71     2.514637150764    41.87734128   295.67324314
 Q    383 104  73     1.493184516394   132.32395705   265.30182988
 Q    384 383 104     0.814370922860    24.55883651    66.04755651
 Q    134 129 128     3.223678023625   118.61971800   112.64602065
 Q    386 134 129     1.652331685831    50.05001313    32.23548011
 Q    386 134 129     0.855453096318    67.78818610    17.10135112
 Q    140  64  62     2.292378677270    74.97888058   190.44196531
 Q    389 140  64     1.541849538703    73.84886191    49.19830624
 Q    389 140  64     0.847879708449    58.60574289    27.01908255
 Q    118 117 116     2.233427858696    94.67618056   237.95806692
 Q    392 118 117     1.504460036026   113.87729540    22.05791918
 Q    392 118 117     0.813265024454   136.26462941    10.45417707
 Q    295 294 293     2.193399188474   114.61795110   125.36579625
 Q    395 295 294     1.487716370818   159.33979091    29.03210842
 Q    395 295 294     0.828613299435   170.68240719   157.74742493
 Q    245 120 119     2.132979137263    68.12957144   202.54569982
 Q    398 245 120     1.524106295506    81.96148386   301.77831105
 Q    398 245 120     0.831023465373    60.10735610   315.32431453
 Q    360 359 198     2.706917065593   135.55098770    44.47766516
 Q    401 360 359     1.572800050865    41.21962648   318.58225374
 Q    402 401 360     0.851058164875    22.82811636   234.56316414
 Q    195 194 183     3.454417461744    81.62757067   211.94048200
 Q    404 195 194     1.440590156845    68.45243222   175.66226320
 Q    405 404 195     0.812896057316    27.78831150   172.93324914
 Q     54  53  13     2.289323044046   169.80531179   239.51161656
 Q    407  54  53     1.483711562265    71.40903233   257.03171551
 Q    407  54  53     0.797307970611    57.59785273   230.47624327
 Q    321 320 258     2.109857815115    94.09087582   186.71159448
 Q    410 321 320     1.619166452222    86.85035960   176.21754729
 Q    411 410 321     0.871607709925    23.05067467    67.69462251
 Q    327 326 300     2.765899492028   160.81457866   206.81928922
 Q    413 327 326     1.547837200742    83.94621393   165.71724653
 Q    414 413 327     0.846994687114    24.64379785   144.06590758
 Q    346 345 344     2.237275128365   105.35499889   151.73584982
 Q    416 346 345     1.429475428260   132.30287304   136.26519918
 Q    416 346 345     0.802807573457   159.46739247   129.76579217
 Q     70  68  18     2.649641485182   129.59265866   252.53804286
 Q    419  70  68     1.492447654023   136.76887683    44.32942842
 Q    420 419  70     0.812096053432    27.30141485   320.53324296
 Q    370 368 194     2.120613118888    98.89610026    41.51555368
 Q    422 370 368     1.550516043129   126.55846663   170.65076401
 Q    423 422 370     0.827888881433    23.20596663   159.24763038
 Q    396 395 295     2.452549693686   146.14325739     2.42950832
 Q    425 396 395     1.527514320718    56.04439320   228.70199419
 Q    425 396 395     0.829276793357    49.45831118   258.15166151
 Q    380 342 341     1.878030883665   105.28637456    26.04243402
 Q    428 380 342     1.462224332994    96.24035363   240.62961792
 Q    429 428 380     0.809814793641    27.06051255   315.00510036
 Q    317 122 119     2.020841408919    71.19854560    79.04341049
 Q    431 317 122     1.542886904475   101.52784513    58.01951069
 Q    432 431 317     0.843208159353    25.44272789   325.08800774
 Q    188 113  94     2.755612454610    72.90401687   286.26984130
 Q    434 188 113     1.468979237430    55.67460737   288.79002600
 Q    434 188 113     0.808269756950    30.39785977   279.05027864
 Q    177 176  93     2.302216323459   139.20834346   159.78508807
 Q    437 177 176     1.487985214980   153.76193225   199.48112775
 Q    437 177 176     0.810802072025   141.85894023   242.28295560
 Q    105 104  73     2.448999795835   161.43187609    51.74895739
 Q    440 105 104     1.680386860220    84.37453428    70.38422957
 Q    441 440 105     0.892468486839    19.82611177   316.27690929
 Q    266 191 180     1.990929431195   165.73962537   339.81995155
 Q    443 266 268     1.523614124377    94.56634544   182.29917400
 Q    444 443 266     0.828673639016    24.22473893   309.03816688
 Q    123 122 119     2.172302925469   167.99937884   149.94031607
 Q    446 123 124     1.489865765765    69.96848950   133.78422820
 Q    447 446 123     0.821827232452    26.40215316    66.68954157
 Q    411 410 321     2.673293848420    85.53599252   183.97193956
 Q    449 411 410     1.517563837208   100.37491518    33.38098904
 Q    449 411 410     0.846226919922   126.15055277    39.91722950
 Q    392 118 117     2.949050694715    96.00370971   158.20277560
 Q    452 392 118     1.592670712985   114.44291954   250.74117633
 Q    453 452 392     0.853287759200    23.20115905    24.37494783
 Q    177 176  93     2.339358886533   139.10801310   330.54036175
 Q    455 177 176     1.512415286884    88.84528808   263.35316683
 Q    455 177 176     0.829337084665    63.84847334   256.86341321
 Q    393 392 118     2.442969504517   170.48633538   339.39474269
 Q    458 393 394     1.630122694769    52.39828413   122.74927208
 Q    458 393 394     0.873384222436    48.28451220   150.76358370
 Q    337 336 335     2.283703133071   127.58372815   134.18434515
 Q    461 337 336     1.597059798505   142.74255629   168.30901796
 Q    462 461 337     0.854809920392    22.08669087   108.12319559
 Q    257 254  34     2.515014910493    74.42046315   212.64873364
 Q    464 257 254     1.572418519352   167.47225854    23.60565046
 Q    464 257 254     0.842970936628   168.28201193   227.28429391
 Q    244 243 242     2.116341182324   108.45933295   259.81610934
 Q    467 244 243     1.509470105699   120.99755583   221.57176724
 Q    468 467 244     0.822496200599    25.25122207   222.96293204
 Q    133 131 125     2.198203812207   111.62108164    71.51328215
 Q    470 133 131     1.583982323134   151.87584671    15.36562786
 Q    471 470 133     0.856796358536    22.69155646   211.99555197
 Q    343 341 175     2.396852102237   126.22383529   311.56804949
 Q    473 343 341     1.522530787866    95.20088659   343.78590723
 Q    473 343 341     0.813695274658   117.16098492   328.66842082
 Q    419  70  68     2.843835438277    99.66303767   235.10965076
 Q    476 419  70     1.522300890100    69.68087143   280.66976817
 Q    476 419  70     0.808826310156    44.92121461   272.95032002
 Q    212  97  95     2.530098812300   129.07668680   120.55538071
 Q    479 212  97     1.482329248177    72.91247391   246.33702430
 Q    479 212  97     0.822192191644    52.52645880   224.95698571
 Q    416 346 345     2.528675542651    86.96331170   201.11266413
 Q    482 416 346     1.530522786501   116.49052515   114.03161332
 Q    483 482 416     0.838152730712    24.55477520   113.63837489
 Q    310 308 113     2.080624906128   104.24841903   134.91078031
 Q    485 310 308     1.484082207966   155.21982549   291.99931982
 Q    486 485 310     0.822982381342    28.68271352   170.54144614
 Q    367 366 365     2.076872648960   118.51059752   243.88163588
 Q    488 367 366     1.626376340212   147.60788160   303.81073135
 Q    489 488 367     0.860000000000    21.45074957   161.75493276
 Q     59  52  50     1.919218590990    93.64115621   231.02785252
 Q    491  59  52     1.633707440150   153.05644616   359.16620404
 Q    492 491  59     0.874414089548    21.76499998   271.38569312
 Q    442 441 440     2.012784141432    77.46734494   200.37286177
 Q    494 442 441     1.529280876752   162.80289120   298.07355478
 Q    494 442 441     0.835104783845   164.39161717   196.93621148
 Q    170 155  31     2.325854681617    94.00981228   155.41543784
 Q    497 170 155     1.640670594605    60.34581606   320.10647187
 Q    497 170 155     0.877838253894    48.24799588   294.66398751
 Q    180 179 112     2.041470058561   115.72678255     7.09958584
 Q    500 180 179     1.550322547085   106.95574497   222.20623530
 Q    501 500 180     0.840773453434    26.20491830   111.09327407
 Q    352 351 350     2.118962010042   122.43030325   150.69207070
 Q    503 352 351     1.622775400356   149.86980662   257.77833569
 Q    504 503 352     0.880567998510    22.86296538   191.96150356
 Q    482 416 346     2.524064183019   110.32651084   294.60494724
 Q    506 482 416     1.616972479667    84.61393508    45.95006102
 Q    506 482 416     0.858836422143    65.35336766    55.49199195
 Q    170 155  31     1.926447507720   160.14300175   214.47863143
 Q    509 170 155     1.554027026792   143.24504881   264.58130130
 Q    509 170 155     0.838927887247   148.70449747   306.05327242
 Q    348 347 173     2.238861317724    91.20996888    18.20771286
 Q    512 348 347     1.506552355546    85.81413075   149.34913475
 Q    512 348 347     0.818901703503   105.01227074   167.43342655
 Q    454 453 452     1.987988933571   107.30902429   164.82393945
 Q    515 454 453     1.587261793152   138.56583754    26.19489905
 Q    515 454 453     0.859592926914   161.19040825    39.99391722
 Q    137 116  48     2.612833710744   122.81024200   106.40786259
 Q    518 137 116     1.524565511875   111.65414448   228.60521147
 Q    519 518 137     0.809814793641    25.55879041   140.37082571
 Q    339 338 240     2.591370293879   149.00762926   132.18852359
 Q    521 339 338     1.669311235210    60.27646712   143.13117998
 Q    521 339 338     0.877325481221    55.74765354   170.39128675
 Q     89  48  47     1.963109777878    90.93838056   119.14737963
 Q    524  89  48     1.576610287928   140.14557772     7.07511941
 Q    524  89  48     0.848881617188   162.96100601   351.91955527
 Q    509 170 155     2.247242755022    83.20524996    55.39692688
 Q    527 509 170     1.473058043663   148.54604372    47.59443138
 Q    527 509 170     0.823468275042   151.01835137   102.91467346
 Q    167 138 137     2.071472905929    43.32730035   269.69825466
 Q    530 167 138     1.549451515860    76.14499829   281.80462458
 Q    530 167 138     0.832406150866    57.77416507   304.13500141
 Q    112 110 105     2.557831112486   149.52234303   353.35661057
 Q    533 112 110     1.599812489012   164.99367553   313.86891086
 Q    533 112 110     0.851997652579   147.42792582   354.62673857
 Q    265 263 153     2.222026102457   121.92543161   298.48926909
 Q    536 265 263     1.566301375853   147.87858689   339.45539906
 Q    537 536 265     0.852584306682    24.33038033   160.35916640
 Q    101  56   3     2.632071427602   103.39182561   147.78821568
 Q    539 101  56     1.593141550522    64.94042280    37.30055269
 Q    540 539 101     0.845990543682    22.12927500    35.94249894
 Q    535 533 112     1.881967056035    91.40803079    77.86129505
 Q    542 535 533     1.584203269786   149.34220909   209.81411680
 Q    542 535 533     0.860755482120   161.75786268   159.51527802
 Q    109 108 107     2.100761766598    87.94311832   154.24776738
 Q    545 109 108     1.631226532398   150.30531891   154.43545112
 Q    545 109 108     0.847466813510   161.56856995   104.17945412
 Q    289 287 135     2.036811233276    99.54110788   270.35680495
 Q    548 289 287     1.589874208861   165.88468440   173.21835056
 Q    549 548 289     0.862902080192    25.36988690   172.36497509
 Q    349 347 173     2.250022222112   130.12867521   300.43963437
 Q    551 349 347     1.418062057880   152.05377321    71.31715139
 Q    551 349 347     0.792148975888   170.36290776   351.23555665
 Q    352 351 350     1.904389666009   106.25892904   249.39730662
 Q    554 352 351     1.413152504155   135.72233989    67.77081483
 Q    555 554 352     0.776144316477    28.75031738   188.09138931
 Q    205 203  79     2.050024390099    98.51879801   282.60974289
 Q    557 205 203     1.625638336162   145.93091094   291.19063683
 Q    557 205 203     0.873269717785   165.22123309   265.98283937
 Q    192 191 180     2.711364969900    75.81933884   239.84748543
 Q    560 192 191     1.425271903884   170.14422365    63.00574890
 Q    560 192 191     0.799124520960   143.49416257    24.85988993
 Q    139 137 116     1.897472002428   108.47562464   141.17770269
 Q    563 139 137     1.528692251567   134.34255116   109.89815968
 Q    564 563 139     0.830240928888    25.17783135   183.37877111
 Q    427 425 396     3.288479891987   137.67133672   112.71441003
 Q    566 427 425     1.567450158697    33.07444346   303.72989337
 Q    566 427 425     0.849058301885    56.67870442   300.59576544
 Q    353 287 135     1.918488988762   125.05196402   169.63649046
 Q    569 353 287     1.563937338898    86.17029676   311.57491669
 Q    569 353 287     0.859651092013    73.71752812   289.33259927
 Q    178 176  93     1.890132270504    99.07645969    14.46743528
 Q    572 178 176     1.508045092164   149.50032462    25.21339551
 Q    572 178 176     0.818413098624   170.47890999   328.86700914
 Q    364 363 362     1.824883557929    87.66739854    94.41314164
 Q    575 364 363     1.584771276872   158.36047698   325.72341644
 Q    575 364 363     0.870229854694   172.78683881    77.67702912
 Q    571 569 353     2.114071900386   115.30122438   254.54911314
 Q    578 571 569     1.594804063200   123.48426136    55.29585514
 Q    578 571 569     0.858020978765   143.50900390    69.73889325
 Q    210 209  80     2.523430205098   143.11943407   326.08587544
 Q    581 210 209     1.621110730333    61.97295645   214.47352005
 Q    581 210 209     0.847584804017    46.10975681   233.40897576
 Q    244 243 242     2.255703881275    87.65616593    93.30723009
 Q    584 244 243     1.518090906369   124.65279714     2.19779747
 Q    584 244 243     0.827163828996   141.26780936    28.02967364
 Q     59  52  50     2.063225629930   143.76904730   300.17177232
 Q    587  59  52     1.538863216793   141.72672912   309.50396747
 Q    588 587  59     0.817496177361    24.54879936   219.36942172
 Q    562 560 192     2.122710531373   110.67823133   333.47203032
 Q    590 562 560     1.432585076008   170.73596193   130.34113650
 Q    591 590 562     0.786638417572    29.48211854   185.78759727
 Q    521 339 338     2.801588834929    85.43040671    57.11066343
 Q    593 521 339     1.454647723677    91.59733127    72.87466868
 Q    593 521 339     0.814063879557   119.72085910    77.64738123
 Q    406 405 404     2.113527856452   138.98727968   216.59261858
 Q    596 406 405     1.490838690134   121.91988444    74.26119023
 Q    596 406 405     0.814984662432   149.61488706    69.10363976
 Q    344  99  98     2.251999111900   121.62974873   243.25665751
 Q    599 344  99     1.481823201330    73.19852500    31.03243243
 Q    599 344  99     0.810987052918    61.84766700     4.26007049
 Q    592 591 590     2.067389658482   144.65887486   236.70912677
 Q    602 592 591     1.624253674769   120.96457499   299.85098260
 Q    603 602 592     0.857321409974    21.80259597   182.60849291
 Q    437 177 176     2.641230773711    84.52279212    41.70229114
 Q    605 437 177     1.555827753963    64.40726675   319.08923307
 Q    605 437 177     0.853287759200    64.62825040   292.07217652
 Q    303 302  73     2.573577276866    99.79881007   222.01249780
 Q    608 303 302     1.476109752017    92.88645944   332.59418124
 Q    609 608 303     0.818107572389    27.41448848   185.24798170

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.063698610141     0.00000000     0.00000000
 H      1   2   0     2.022448439898   111.63428079     0.00000000
 C      1   2   3     2.934982565237   109.12153616   243.51507656
 H      4   1   2     1.946509650056   105.29098496   181.72419321
 H      4   1   2     2.066033356125   105.14039733   291.21533835
 C      4   1   2     2.903236881818   117.32194994    55.47252643
 H      7   4   1     2.153956236255   107.79600730    10.52695086
 H      7   4   1     2.048327148054   110.87185516   254.11538889
 C      7   4   1     2.790211193433   113.15817337   129.91918674
 H     10   7   4     2.123736075817   108.28088444    82.94287187
 H     10   7   4     2.085387922666   107.16227314   319.53623763
 O     10   7   4     2.729853137516   109.92259539   202.59144163
 H     13  10   7     1.766565476348   103.75097960   135.78984158
 O      1   2   3     2.804636263372   107.72331045   123.41296748
 H     15   1   2     1.873880486595   112.75741483    44.28700106
 O     16  15   1     6.938821160540   118.33768813   255.58692141
 H     17  16  15     1.801990365766   134.42075746   161.75992972
 H     17  16  15     1.779957512099    30.51996272   142.61431119
 O     16  15   1     3.451324955883   162.85838981   310.26593820
 H     20  16  15     1.767171814267   101.03807268    85.02642909
 H     20  16  15     1.824735837486   112.21608488   198.16142874
 O     14  13  10     6.193719744363    85.64059037   120.69352530
 H     23  14  13     1.743675607115    39.65449066   210.94940167
 H     23  14  13     1.824833686420    91.06450534   316.72419753
 O      2   1   3     5.838611578556   162.54876578   227.39388539
 H     26   2   1     1.879968854304    80.32811993   138.51989106
 H     26   2   1     1.917117616416    51.12619467    30.67050123
 O      3   1   2     5.762704275813   101.46290223    82.07117949
 H     29   3   1     1.887646290630    54.27789092    51.60846009
 H     29   3   1     1.823267473333   138.43503502   116.54480539
 O      6   4   1     4.756594962919   158.71493749   264.25235681
 H     32   6   4     1.848554020229    82.50908202   164.27827053
 H     32   6   4     1.840131435907    54.44875679   288.72348722
 O     17  16  15     5.366888759576    67.10878863   307.35457199
 H     35  17  16     1.821405846065     2.88020201   116.68974322
 H     35  17  16     1.840325491424   108.08983658    81.61018073
 O     27  26   2     3.519205882755   136.54144547    94.55866264
 H     38  27  26     1.802287601292   114.67231091   225.95254267
 H     38  27  26     1.890292966749   104.48353074   104.08130735
 O     11  10   7     5.311508883232   169.45079415    94.92367734
 H     41  11  10     1.916838187149    94.90144492   311.12173124
 H     41  11  10     1.825420669876    61.36365700   206.23152419
 O     22  20  16     5.012905975774   109.97430651   342.54022546
 H     44  22  20     1.836634930495    83.98199082   182.37828114
 H     44  22  20     1.923533286095    69.85797785   292.29257064
 O     15   1   2     5.819037215951   107.08023655   191.21579528
 H     47  15   1     1.877307623045    81.61093586   170.98887506
 H     47  15   1     1.791755371205    27.10937703   320.63466125
 O     28  26   2     4.069585667719   133.50430929    94.37973718
 H     50  28  26     1.740498296976   143.98218872   235.81374533
 H     50  28  26     1.794145441682   107.02093569     9.05468120
 O     13  10   7     5.377922862134   158.24202766    15.23736451
 H     53  13  10     1.845460527389    99.01326582   132.95346055
 H     53  13  10     1.802584787806    14.46405045   319.74708278
 O      3   1   2     5.465263096344   157.96379781   267.90625659
 H     56   3   1     1.795438734746   123.48479110    50.63370681
 H     56   3   1     1.905158871315    63.07728042   142.73483706
 O     52  50  28     4.959802153618    92.52546497    98.80612372
 H     59  52  50     1.902345165937    40.49330529   345.35058503
 H     59  52  50     1.929464982275    77.13875950   121.97749618
 O     31  29   3     3.313709000769   153.31746610   217.20399810
 H     62  31  29     1.871687641905   147.56742177    89.80725926
 H     62  31  29     1.823952857044   100.39553424   305.68728162
 O     21  20  16     4.192509791692   135.94382816   292.85564217
 H     65  21  20     1.807234329598    93.94032215   323.74041490
 H     65  21  20     1.896516946464   108.88315459   215.20887611
 O     18  17  16     3.927903846384   159.16133770   313.47056020
 H     68  18  17     1.971936238165   117.33559803   175.44663992
 H     68  18  17     1.811970483592   116.89623606   321.83395705
 O     70  68  18     3.759272812900   154.00543164    35.27335584
 H     71  70  68     1.904502711877   105.38792660   352.85426367
 H     71  70  68     1.771309568391   135.17336348   130.55189341
 O     58  56   3     3.598923762969   159.51442239   124.57774933
 H     74  58  56     1.798518988306   110.97089252   241.77036322
 H     74  58  56     1.818167963098    88.66782140   127.69713449
 O     33  32   6     3.595747131898   139.74866315   201.11543979
 H     77  33  32     1.836634930495   100.04616567   292.22312607
 H     77  33  32     1.866624757442   150.96412828   111.08713590
 O     39  38  27     3.598129868124   158.43217166   104.66079043
 H     80  39  38     1.761909953392   138.05898346   206.75874479
 H     80  39  38     1.842458753156   114.09885262     1.69446272
 O     25  23  14     5.607171234339    95.42112848   141.15875301
 H     83  25  23     1.811477711974   135.74148875     1.02076451
 H     83  25  23     1.852606390501    41.17313945   314.79787242
 O     24  23  14     4.262997663473   135.26276948   141.19480733
 H     86  24  23     1.770805481876   120.57569331    55.95681739
 H     86  24  23     1.791356716094    80.37083868   315.91155082
 O     48  47  15     3.685402025992   162.10645519    28.99961971
 H     89  48  47     1.781862443657    86.65178902     6.89672934
 H     89  48  47     1.858764442643   121.81238637   274.42398418
 O     14  13  10     3.529844530188   172.41613167   207.36366592
 H     92  14  13     1.875880410434   127.13546660    86.64098940
 H     92  14  13     1.852895506385   127.84974222   275.46875305
 O     85  83  25     4.951443092499   128.89819680   121.36111016
 H     95  85  83     1.781361343379    52.48254416   221.68862522
 H     95  85  83     1.802485731079    72.02660879   354.81874482
 O     25  23  14     3.945004153573   135.93741300   231.49571602
 H     98  25  23     1.865572248333   111.04560429   274.96056212
 H     98  25  23     1.830304877968    91.62958068   159.92687549
 Q     56   3   1    11.507082272032   117.34769551   230.42026532
 Q    101  56   3     2.807181652345    35.27000612   325.42198600
 Q    102 101  56     1.562998871261    26.71545884   115.44280352
 Q     73  71  70     7.895754310659   131.25230279   299.58283424
 Q    104  73  71     2.765335114200   123.46422341   250.97891063
 Q    105 104  73     1.518615714188    27.47911705   252.13020912
 Q     87  86  24     5.726119649144   108.86916499   334.67777182
 Q    107  87  86     2.848476166512    46.43140468   148.31140094
 Q    108 107  87     1.568927980770    25.10922025   124.46771194
 Q    105 104  73    12.724145054139   108.06900788   312.24657945
 Q    110 105 104     2.743684516752    71.11266647   104.15394948
 Q    110 105 104     1.525302841107    46.98923959    89.61619076
 Q     94  92  14     5.048752704672   167.22818451   122.84990378
 Q    113  94  92     2.824871950884    52.57707991   273.48158737
 Q    113  94  92     1.579024219608    36.43708775   240.89545917
 Q     48  47  15     5.642312126366    93.75007255   179.67632773
 Q    116  48  47     3.016526209548    38.21557180   303.29095351
 Q    117 116  48     1.587932271387    21.52485548   207.30281580
 Q     61  59  52     4.754792795688   153.79534948    42.54874390
 Q    119  61  59     3.006209214992    55.21909095   109.41487813
 Q    120 119  61     1.640256158789    23.67456962    54.83080697
 Q    119  61  59     3.915702247127   132.72541782   288.42563641
 Q    122 119  61     2.864789916218    96.83419774   104.30070610
 Q    122 119  61     1.593320435394    72.24397689    94.57400916
 Q     35  17  16    12.200856939560    85.38577836   245.32144654
 Q    125  35  17     2.861671878424   165.30172600   173.12063867
 Q    126 125  35     1.562541854038    24.32298231   129.69067591
 Q     78  77  33     5.024042262174   133.59635789   226.86535132
 Q    128  78  77     2.934982565237    63.23486005   182.34402364
 Q    128  78  77     1.596566972583    45.68073962   161.17215072
 Q    125  35  17     7.733252537257    49.58261121   271.09263072
 Q    131 125  35     3.006862486987    95.55927226    29.30139803
 Q    131 125  35     1.591638593574    76.87454842    38.20085411
 Q    129 128  78     4.465715140659   142.92449691   119.59652566
 Q    134 129 128     2.901883534750    62.12614612   213.85363277
 Q    134 129 128     1.564026671748    46.32302056   190.90567242
 Q    116  48  47     4.622920588598    87.68691130   128.84852764
 Q    137 116  48     2.874496456060   115.91168580   276.40287126
 Q    137 116  48     1.585794398803   121.47932067   304.59354550
 Q     64  62  31     4.278007749793   132.97895758   222.56579044
 Q    140  64  62     2.825819905122   133.46642730    61.95788881
 Q    140  64  62     1.552108358132   121.99941542    31.89659128
 Q     42  41  11     5.052075997314   145.22992110    28.02176987
 Q    143  42  41     3.012557756843    57.71079278   216.59714162
 Q    144 143  42     1.619110470173    22.62170714   322.06932532
 Q     63  62  31     4.426882621601   133.79859782   241.70990135
 Q    146  63  62     2.760876300432   101.05202914    47.99350193
 Q    147 146  63     1.527525377964    27.33460617   250.94072225
 Q     59  52  50     6.380281873009   122.36385608   210.15562614
 Q    149  59  52     2.822785330990    76.05618467   165.78964523
 Q    150 149  59     1.531261306205    24.45640583   105.19881075
 Q    111 110 105    10.945038625569   116.11268351   125.28963977
 Q    152 111 110     2.891774988745    47.11830892   153.06178602
 Q    152 111 110     1.601034152474    40.37483913   116.48235159
 Q     31  29   3     5.610227399479   122.07553712    55.72678541
 Q    155  31  29     2.950697076650    61.36242186   145.35400112
 Q    155  31  29     1.627908852951    77.61335019   124.89061304
 Q     56   3   1     3.444955711371    93.08457118   256.57673730
 Q    158  56   3     2.863044233409   149.26917912    55.39463836
 Q    159 158  56     1.589281024975    26.17649217   175.63177553
 Q    153 152 111     6.214297660177   128.75031026   193.38424459
 Q    161 153 152     2.845653998524    55.68534590    18.83107084
 Q    161 153 152     1.536848170515    40.18310222   350.62406628
 Q     73  71  70     8.661586069741   120.51339166   124.43448458
 Q    164  73  71     2.895538996661    38.43230781   341.90109097
 Q    164  73  71     1.602037551296    49.19638916   307.42811026
 Q    138 137 116     6.099630838269   126.32763696   303.01397421
 Q    167 138 137     2.685805469440   117.00978458    79.25036016
 Q    168 167 138     1.513787409595    28.57934272   203.98073873
 Q    155  31  29     4.745207305900   130.73666108    24.01362187
 Q    170 155  31     2.993471739681    57.68630170   326.32023746
 Q    171 170 155     1.620102673598    24.02616872   216.97187729
 Q    135 134 129     6.001628589204    96.49893235    95.85598620
 Q    173 135 134     2.808580632982    66.78911082    75.50053154
 Q    174 173 135     1.564254980146    26.39558425    77.36878440
 Q     93  92  14     5.551325826585   117.30722497   122.47724606
 Q    176  93  92     2.956258959373   149.11660697   273.70026356
 Q    176  93  92     1.611040018478   150.73655955   321.70602823
 Q    112 110 105     6.228274742497    90.30368104    59.92634500
 Q    179 112 110     2.856675939072   137.29704130   166.62172454
 Q    180 179 112     1.548768629358    22.86338569   243.76907918
 Q    108 107  87     7.542966790856   149.48595845    91.27119040
 Q    182 108 107     2.960182250550    87.79564290   252.40503247
 Q    182 108 107     1.590404112547    84.41735353   228.80579591
 Q    132 131 125     4.945236736764   112.98990758   172.15604813
 Q    185 132 131     2.956862881457    73.80554856   168.41895564
 Q    185 132 131     1.605377684642    50.30567725   166.56435201
 Q    113  94  92     4.599998666163   159.07640977    57.43559793
 Q    188 113  94     2.909564634102   102.10266763    75.55170591
 Q    189 188 113     1.555670484535    24.31135865    50.41612376
 Q    180 179 112     6.773396393103   164.48737325   149.33792785
 Q    191 180 179     2.887944248664    85.77457917    12.92253971
 Q    191 180 179     1.532193864943    66.53732574    28.05521464
 Q    183 182 108     4.877214383960   135.37483314   117.92375054
 Q    194 183 182     2.962774803352    81.18778500   313.80547258
 Q    195 194 183     1.582300089807    22.00958311    10.13120426
 Q    125  35  17     4.383268548282    34.85282066   337.90796287
 Q    197 125  35     2.957225175507    75.62442409    23.15097561
 Q    198 197 125     1.613033743568    24.83857760    49.92249175
 Q    116  48  47     7.197004056281   129.97995778   226.18973257
 Q    200 116  48     3.030698917668    82.63858720   197.19472774
 Q    200 116  48     1.584893379185    69.02262656   179.01612923
 Q     79  77  33     4.484905789126   164.41463977   136.62520445
 Q    203  79  77     3.028636195145    85.00622340   190.41674952
 Q    203  79  77     1.635350260516    63.31963446   181.81753616
 Q     54  53  13     4.724466510475   116.26948286   285.86246798
 Q    206  54  53     2.854299804575    51.96646836   336.74151581
 Q    207 206  54     1.572679090878    24.90777994   189.51104161
 Q     80  39  38     4.389130494798    99.42505685   117.47787767
 Q    209  80  39     2.960423514029   155.09728812    14.76480648
 Q    210 209  80     1.572679090878    22.40947308   144.28588279
 Q     97  95  85     4.485701959232   161.90759257   280.04539442
 Q    212  97  95     2.907661613557    64.71518875   240.09545694
 Q    213 212  97     1.583089801498    24.57884865   335.37836506
 Q     67  65  21     4.100400904743    90.73672825   165.86825502
 Q    215  67  65     2.855425588445   125.29546136   308.45503128
 Q    216 215  67     1.551417969622    25.72122047   232.27533877
 Q     40  38  27     7.427897839826   139.37664228    90.86109615
 Q    218  40  38     2.840252721415   111.62083034    67.72332654
 Q    218  40  38     1.575401561048    86.04527296    75.69366242
 Q    206  54  53    11.242536493367   132.38759157   211.22274984
 Q    221 206  54     2.868029079585   126.69218507   340.17311732
 Q    222 221 206     1.582074385493    25.34612377   337.25195796
 Q    218  40  38     4.423735462199   114.71787357   290.86168416
 Q    224 218  40     2.814486822703    55.46768420   220.95436392
 Q    225 224 218     1.508351889675    26.20538626    67.69966397
 Q     81  80  39     4.586120442504   131.38090673   315.85127519
 Q    227  81  80     2.940270552609    87.22366868   182.15137567
 Q    228 227  81     1.610042230118    24.74734752   343.24592239
 Q    184 182 108     6.407648643258   129.07516553   251.04645084
 Q    230 184 182     3.146890523463    24.99292226    53.78293849
 Q    230 184 182     1.641561922158    44.01152030    63.59454209
 Q     99  98  25     4.155249523678   126.49289426    73.43624491
 Q    233  99  98     2.890725129663    76.32861417   295.33161892
 Q    234 233  99     1.568358848099    24.19940479   143.00989058
 Q    228 227  81     6.583627940551   124.34220968   172.68758070
 Q    236 228 227     2.959216999934   147.78205146    86.85336961
 Q    236 228 227     1.606711793751   162.00236787    37.26945910
 Q    228 227  81     3.650743523594   161.87968858   247.47998640
 Q    239 228 227     3.047326215739    73.67635957   202.71086733
 Q    240 239 228     1.633274456831    21.78490808    74.98381625
 Q    164  73  71     5.084452059306    83.35434413    62.32912960
 Q    242 164  73     2.976123682796   164.21574446   308.55904176
 Q    243 242 164     1.575288218729    23.54998981    78.77485477
 Q    120 119  61     4.357611764841    87.25000402   211.48477744
 Q    245 120 119     2.787073785557   112.81977227   339.79294374
 Q    245 120 119     1.547384564176   128.71609572     5.33594856
 Q     43  41  11     4.598523424125    82.44144259   196.38565426
 Q    248  43  41     2.900467996733   108.65653137    51.89064686
 Q    248  43  41     1.569838163866   129.21270940    33.43100234
 Q    213 212  97     7.244530768273   154.85242318    76.22763903
 Q    251 213 212     2.861422288621   143.68782692    33.68714066
 Q    252 251 213     1.568586525947    25.71500384   270.50186305
 Q     34  32   6     4.720723489728   142.30841784   115.07963537
 Q    254  34  32     3.019661738780    58.85304256    90.28588491
 Q    254  34  32     1.612037189246    57.12917509   115.87496595
 Q    254  34  32     9.428597231923   105.69155983    18.34956123
 Q    257 254  34     3.179741489742   124.39899564   285.62890013
 Q    257 254  34     1.653807297484   108.69363948   297.94850737
 Q    230 184 182     7.264639154949   135.50248065   109.59744455
 Q    260 230 184     2.897018577236    29.81972448   339.94517863
 Q    261 260 230     1.571316086932    24.89287487   133.32176643
 Q    153 152 111     4.200253770180   116.61406087    86.52416713
 Q    263 153 152     2.889922038905   106.10841811   282.29304250
 Q    263 153 152     1.565281955843    82.66344249   274.25998713
 Q    191 180 179     5.511460053611    82.16374968   150.71129856
 Q    266 191 180     2.902068119241    49.95014584   111.96729377
 Q    267 266 191     1.581735768633    25.64434551   305.69444398
 Q    128  78  77     4.721366441692   108.22410917   284.27810256
 Q    269 128  78     3.037349002418    63.45711542   155.79013254
 Q    269 128  78     1.635459440358    45.47972935   137.46031891
 Q    160 159 158     4.078876571062   115.46860121   116.41517595
 Q    272 160 159     2.948517831836   128.05559031    24.90000923
 Q    273 272 160     1.608488884624    25.30944039   174.12269278
 Q    263 153 152     4.007021565832   152.41320136    73.63835741
 Q    275 263 153     2.681347587521   103.57709521    17.29468869
 Q    275 263 153     1.510126491516    84.50030632   355.40305131
 Q     82  80  39     5.228602781347   103.84199713    53.38133401
 Q    278  82  80     2.846218655987    88.30726999   143.17755121
 Q    279 278  82     1.544612713202    25.32262245    17.74333074
 Q    115 113  94     3.907394362959    85.12922945   263.69483032
 Q    281 115 113     3.084887477474   166.90856688    54.08249748
 Q    281 115 113     1.656719786910   171.49119428   241.81152274
 Q    112 110 105     4.023652526604   114.19633703   267.83692023
 Q    284 112 110     2.887820591799   107.60635735    21.14192752
 Q    284 112 110     1.595000503805   132.78888748    26.56791257
 Q    135 134 129     5.385354785337   144.95737847   186.92252257
 Q    287 135 134     2.937597357902    71.77494764   198.04772614
 Q    287 135 134     1.612590906567    46.66511558   193.13106497
 Q     69  68  18     4.623306807183   166.34290308   106.89910250
 Q    290  69  68     2.944760907529    70.40151338   230.03713773
 Q    290  69  68     1.618338335832    48.05732815   217.44010935
 Q    130 128  78     3.563825091869    82.32845650   241.95327935
 Q    293 130 128     2.935225900027   141.42231117   292.28573723
 Q    294 293 130     1.608044796022    24.56482014   182.18213483
 Q    249 248  43     9.191881222231   131.79300318   139.63862107
 Q    296 249 248     2.965485512906    60.10103977     9.94597128
 Q    296 249 248     1.588943943909    37.97733360   354.89665725
 Q    233  99  98     3.962976930690   113.40869640   121.71897312
 Q    299 233  99     2.972942234812   111.36631724    92.65203123
 Q    299 233  99     1.616019719253    88.68679655    99.26055524
 Q     73  71  70     3.966444674089   158.47406687   185.59413616
 Q    302  73  71     2.925659817181   113.58909125   262.09873633
 Q    302  73  71     1.576308006210    91.86564707   247.15529664
 Q    104  73  71     4.306834696407    75.69667766    60.05716835
 Q    305 104  73     2.712991298451    69.28797955   244.29173788
 Q    305 104  73     1.500637698276    58.57164707   272.91108509
 Q    113  94  92     5.863452041669   125.21809320   242.05079642
 Q    308 113  94     2.873999482257    71.37235780   243.48175079
 Q    308 113  94     1.545075033689    94.03699556   250.23400074
 Q    137 116  48     4.308658467268    67.04138546   173.32767113
 Q    311 137 116     3.014631480850    80.44292775   301.60297514
 Q    311 137 116     1.626921410253    57.19827132   295.18436674
 Q    183 182 108     4.393156045771    90.59473691   204.18834147
 Q    314 183 182     2.942516586619   124.62416588   160.55745802
 Q    314 183 182     1.609376694204   141.96435720   136.63949183
 Q    122 119  61     4.478730671964   119.35165032   201.00419444
 Q    317 122 119     2.945427808292   171.76672112   291.16821697
 Q    317 122 119     1.603708487554   147.73745598   294.88409596
 Q    258 257 254     5.603030020266   137.55601676    36.91401336
 Q    320 258 257     2.892701018568   104.34368041   138.09178665
 Q    321 320 258     1.582187241675    25.72576678   306.19928485
 Q    142 140  64     4.411569605842   122.36442324   322.74074647
 Q    323 142 140     3.161777818335   141.83041495   291.47701581
 Q    324 323 142     1.661777499302    21.75777665   187.28454861
 Q    300 299 233     7.066716722237    79.37725655   246.82311552
 Q    326 300 299     2.932304549814   146.43249039    61.62177950
 Q    327 326 300     1.585906990262    25.78238091    91.71953585
 Q    297 296 249     7.208506419203   168.60033701   246.20736099
 Q    329 297 298     2.931086461218    76.99858454   317.49595624
 Q    329 297 298     1.566650209562    69.20576520   292.13159178
 Q     95  85  83     3.888659686172   148.69645292   271.81760604
 Q    332  95  85     2.936442271511   129.27924463   135.90673235
 Q    332  95  85     1.595672035869   153.60189030   132.85611099
 Q    206  54  53     6.267170669101    92.65173258   243.16869108
 Q    335 206  54     2.889551306350   136.11297617    19.56386919
 Q    336 335 206     1.567675616158    25.41859093   201.11297648
 Q    240 239 228     3.690582404878   140.55469127   292.98751290
 Q    338 240 239     2.930781859966    76.00292476   105.03422505
 Q    338 240 239     1.616240683186    76.91701988   131.90743176
 Q    175 174 173     4.132153134561    94.16942027   169.88280623
 Q    341 175 174     3.038524492613   138.54224162   317.98024238
 Q    341 175 174     1.621424667024   148.16205346   283.19063451
 Q     99  98  25     5.357265270936    88.40295929   145.52871383
 Q    344  99  98     2.766626180667    48.84149063    36.59583778
 Q    345 344  99     1.535569642793    27.27383343   176.30712428
 Q    173 135 134     6.865091813844   161.68185057    42.57602018
 Q    347 173 135     2.945912732202    99.53167957   136.87309188
 Q    347 173 135     1.595672035869    88.99133586   116.67460790
 Q     97  95  85     4.145828298852   111.14908042    92.90202764
 Q    350  97  95     2.918938788738    68.99124650   358.71544795
 Q    351 350  97     1.566536234063    25.34665924   171.25277613
 Q    287 135 134     3.691211301391   162.57527468    94.08214164
 Q    353 287 135     2.827146507062    78.57813735   343.58834407
 Q    353 287 135     1.559224473103    69.47811902   318.52823274
 Q     52  50  28     4.480285212455   148.96347215    36.79056349
 Q    356  52  50     2.929685033234    59.30279539   173.56052468
 Q    356  52  50     1.571316086932    48.03183228   198.53103852
 Q    198 197 125     5.107297345204   160.92659371   291.48558857
 Q    359 198 197     2.953116573655   108.66686749   335.94479381
 Q    359 198 197     1.609154787730    99.34757567     0.44850289
 Q    176  93  92     4.654906041850    60.14704082   158.51638074
 Q    362 176  93     3.158952935421    66.91108219   282.71597849
 Q    363 362 176     1.658873889740    22.41136475    72.51641393
 Q    163 161 153     3.948261571718   100.04933160   227.35243482
 Q    365 163 161     2.938934259191   135.24626519   207.22901203
 Q    366 365 163     1.576081443793    25.05894778   116.26825676
 Q    194 183 182     6.515884225613   131.89976147   124.65236709
 Q    368 194 183     2.988576638537    47.11304437     1.50702368
 Q    368 194 183     1.597349630903    21.03795432     0.64915777
 Q     83  25  23     3.778034707400    91.15040709   146.25041991
 Q    371  83  25     2.905818794138   137.52312084   249.62844230
 Q    372 371  83     1.587032465522    25.68359104   141.15169870
 Q    215  67  65     4.232395959368   132.51908574    90.00233255
 Q    374 215  67     3.013920650498   113.96852048    81.74067786
 Q    374 215  67     1.637641508628   115.58221410    56.30793953
 Q    340 338 240     3.955851782913   123.94308575   105.23907827
 Q    377 340 338     2.862794763253   148.14742178    47.59750178
 Q    377 340 338     1.552913423467   162.25533857   106.04872772
 Q    342 341 175     4.280719826021   135.57167080    98.13122434
 Q    380 342 341     3.036878678940    64.06891752   177.30637536
 Q    381 380 342     1.602817538326    23.38424702    53.13069939
 Q    104  73  71     4.751975541127    41.87734128   295.67324314
 Q    383 104  73     2.821709803397   132.32395705   265.30182988
 Q    384 383 104     1.538938015634    24.55883651    66.04755651
 Q    134 129 128     6.091868608591   118.61971800   112.64602065
 Q    386 134 129     3.122454368620    50.05001313    32.23548011
 Q    386 134 129     1.616572072456    67.78818610    17.10135112
 Q    140  64  62     4.331967895280    74.97888058   190.44196531
 Q    389 140  64     2.913673367862    73.84886191    49.19830624
 Q    389 140  64     1.602260443478    58.60574289    27.01908255
 Q    118 117 116     4.220566992806    94.67618056   237.95806692
 Q    392 118 117     2.843017447519   113.87729540    22.05791918
 Q    392 118 117     1.536848170515   136.26462941    10.45417707
 Q    295 294 293     4.144923768582   114.61795110   125.36579625
 Q    395 295 294     2.811376505797   159.33979091    29.03210842
 Q    395 295 294     1.565852206856   170.68240719   157.74742493
 Q    245 120 119     4.030746418795    68.12957144   202.54569982
 Q    398 245 120     2.880143497491    81.96148386   301.77831105
 Q    398 245 120     1.570406760417    60.10735610   315.32431453
 Q    360 359 198     5.115331921209   135.55098770    44.47766516
 Q    401 360 359     2.972161359552    41.21962648   318.58225374
 Q    402 401 360     1.608266855651    22.82811636   234.56316414
 Q    195 194 183     6.527902954931    81.62757067   211.94048200
 Q    404 195 194     2.722320867661    68.45243222   175.66226320
 Q    405 404 195     1.536150923672    27.78831150   172.93324914
 Q     54  53  13     4.326193585322   169.80531179   239.51161656
 Q    407  54  53     2.803808514414    71.40903233   257.03171551
 Q    407  54  53     1.506693708848    57.59785273   230.47624327
 Q    321 320 258     3.987053452080    94.09087582   186.71159448
 Q    410 321 320     3.059781159932    86.85035960   176.21754729
 Q    411 410 321     1.647099867972    23.05067467    67.69462251
 Q    327 326 300     5.226792553885   160.81457866   206.81928922
 Q    413 327 326     2.924988409297    83.94621393   165.71724653
 Q    414 413 327     1.600587995533    24.64379785   144.06590758
 Q    346 345 344     4.227837278843   105.35499889   151.73584982
 Q    416 346 345     2.701317074582   132.30287304   136.26519918
 Q    416 346 345     1.517086452072   159.46739247   129.76579217
 Q     70  68  18     5.007096760071   129.59265866   252.53804286
 Q    419  70  68     2.820317335318   136.76887683    44.32942842
 Q    420 419  70     1.534639135425    27.30141485   320.53324296
 Q    370 368 194     4.007378030699    98.89610026    41.51555368
 Q    422 370 368     2.930050687765   126.55846663   170.65076401
 Q    423 422 370     1.564483255226    23.20596663   159.24763038
 Q    396 395 295     4.634647250899   146.14325739     2.42950832
 Q    425 396 395     2.886583731801    56.04439320   228.70199419
 Q    425 396 395     1.567106028661    49.45831118   258.15166151
 Q    380 342 341     3.548964041173   105.28637456    26.04243402
 Q    428 380 342     2.763203535714    96.24035363   240.62961792
 Q    429 428 380     1.530328179180    27.06051255   315.00510036
 Q    317 122 119     3.818836822944    71.19854560    79.04341049
 Q    431 317 122     2.915633705071   101.52784513    58.01951069
 Q    432 431 317     1.593432495066    25.44272789   325.08800774
 Q    188 113  94     5.207352870435    72.90401687   286.26984130
 Q    434 188 113     2.775968455159    55.67460737   288.79002600
 Q    434 188 113     1.527408482967    30.39785977   279.05027864
 Q    177 176  93     4.350558352380   139.20834346   159.78508807
 Q    437 177 176     2.811884547637   153.76193225   199.48112775
 Q    437 177 176     1.532193864943   141.85894023   242.28295560
 Q    105 104  73     4.627938916157   161.43187609    51.74895739
 Q    440 105 104     3.175470964856    84.37453428    70.38422957
 Q    441 440 105     1.686521023280    19.82611177   316.27690929
 Q    266 191 180     3.762311376923   165.73962537   339.81995155
 Q    443 266 268     2.879213428846    94.56634544   182.29917400
 Q    444 443 266     1.565966232140    24.22473893   309.03816688
 Q    123 122 119     4.105057609052   167.99937884   149.94031607
 Q    446 123 124     2.815438273602    69.96848950   133.78422820
 Q    447 446 123     1.553028398733    26.40215316    66.68954157
 Q    411 410 321     5.051793249010    85.53599252   183.97193956
 Q    449 411 410     2.867780043065   100.37491518    33.38098904
 Q    449 411 410     1.599137125804   126.15055277    39.91722950
 Q    392 118 117     5.572898168062    96.00370971   158.20277560
 Q    452 392 118     3.009711469059   114.44291954   250.74117633
 Q    453 452 392     1.612480178315    23.20115905    24.37494783
 Q    177 176  93     4.420747624502   139.10801310   330.54036175
 Q    455 177 176     2.858050692966    88.84528808   263.35316683
 Q    455 177 176     1.567219962721    63.84847334   256.86341321
 Q    393 392 118     4.616543317058   170.48633538   339.39474269
 Q    458 393 394     3.080485457803    52.39828413   122.74927208
 Q    458 393 394     1.650456990092    48.28451220   150.76358370
 Q    337 336 335     4.315573492683   127.58372815   134.18434515
 Q    461 337 336     3.018005638669   142.74255629   168.30901796
 Q    462 461 337     1.615356646099    22.08669087   108.12319559
 Q    257 254  34     4.752689403559    74.42046315   212.64873364
 Q    464 257 254     2.971440369481   167.47225854    23.60565046
 Q    464 257 254     1.592984209083   168.28201193   227.28429391
 Q    244 243 242     3.999305240531   108.45933295   259.81610934
 Q    467 244 243     2.852485107113   120.99755583   221.57176724
 Q    468 467 244     1.554292565323    25.25122207   222.96293204
 Q    133 131 125     4.154003191612   111.62108164    71.51328215
 Q    470 133 131     2.993292791695   151.87584671    15.36562786
 Q    471 470 133     1.619110470173    22.69155646   211.99555197
 Q    343 341 175     4.529394056742   126.22383529   311.56804949
 Q    473 343 341     2.877166219530    95.20088659   343.78590723
 Q    473 343 341     1.537661225569   117.16098492   328.66842082
 Q    419  70  68     5.374070148283    99.66303767   235.10965076
 Q    476 419  70     2.876731775714    69.68087143   280.66976817
 Q    476 419  70     1.528460216104    44.92121461   272.95032002
 Q    212  97  95     4.781193847006   129.07668680   120.55538071
 Q    479 212  97     2.801196319355    72.91247391   246.33702430
 Q    479 212  97     1.553718071655    52.52645880   224.95698571
 Q    416 346 345     4.778504257155    86.96331170   201.11266413
 Q    482 416 346     2.892268908214   116.49052515   114.03161332
 Q    483 482 416     1.583879119444    24.55477520   113.63837489
 Q    310 308 113     3.931811259997   104.24841903   134.91078031
 Q    485 310 308     2.804508933280   155.21982549   291.99931982
 Q    486 485 310     1.555211313779    28.68271352   170.54144614
 Q    367 366 365     3.924720521567   118.51059752   243.88163588
 Q    488 367 366     3.073405873689   147.60788160   303.81073135
 Q    489 488 367     1.625164475172    21.45074957   161.75493276
 Q     59  52  50     3.626797528101    93.64115621   231.02785252
 Q    491  59  52     3.087259644832   153.05644616   359.16620404
 Q    492 491  59     1.652403156888    21.76499998   271.38569312
 Q    442 441 440     3.803610794006    77.46734494   200.37286177
 Q    494 442 441     2.889922038905   162.80289120   298.07355478
 Q    494 442 441     1.578119334594   164.39161717   196.93621148
 Q    170 155  31     4.395228375555    94.00981228   155.41543784
 Q    497 170 155     3.100418099780    60.34581606   320.10647187
 Q    497 170 155     1.658873889740    48.24799588   294.66398751
 Q    180 179 112     3.857819321280   115.72678255     7.09958584
 Q    500 180 179     2.929685033234   106.95574497   222.20623530
 Q    501 500 180     1.588831567662    26.20491830   111.09327407
 Q    352 351 350     4.004257887162   122.43030325   150.69207070
 Q    503 352 351     3.066601083537   149.86980662   257.77833569
 Q    504 503 352     1.664032359479    22.86296538   191.96150356
 Q    482 416 346     4.769790050346   110.32651084   294.60494724
 Q    506 482 416     3.055635152658    84.61393508    45.95006102
 Q    506 482 416     1.622965631688    65.35336766    55.49199195
 Q    170 155  31     3.640458200966   160.14300175   214.47863143
 Q    509 170 155     2.936685485349   143.24504881   264.58130130
 Q    509 170 155     1.585343953005   148.70449747   306.05327242
 Q    348 347 173     4.230834742328    91.20996888    18.20771286
 Q    512 348 347     2.846971358395    85.81413075   149.34913475
 Q    512 348 347     1.547499950222   105.01227074   167.43342655
 Q    454 453 452     3.756754641715   107.30902429   164.82393945
 Q    515 454 453     2.999490091894   138.56583754    26.19489905
 Q    515 454 453     1.624395218523   161.19040825    39.99391722
 Q    137 116  48     4.937540146783   122.81024200   106.40786259
 Q    518 137 116     2.881011290666   111.65414448   228.60521147
 Q    519 518 137     1.530328179180    25.55879041   140.37082571
 Q    339 338 240     4.896980167011   149.00762926   132.18852359
 Q    521 339 338     3.154541066826    60.27646712   143.13117998
 Q    521 339 338     1.657904889819    55.74765354   170.39128675
 Q     89  48  47     3.709739851012    90.93838056   119.14737963
 Q    524  89  48     2.979361664106   140.14557772     7.07511941
 Q    524  89  48     1.604153776606   162.96100601   351.91955527
 Q    509 170 155     4.246673363431    83.20524996    55.39692688
 Q    527 509 170     2.783676281893   148.54604372    47.59443138
 Q    527 509 170     1.556129519801   151.01835137   102.91467346
 Q    167 138 137     3.914516486045    43.32730035   269.69825466
 Q    530 167 138     2.928039022764    76.14499829   281.80462458
 Q    530 167 138     1.573019657329    57.77416507   304.13500141
 Q    112 110 105     4.833600299421   149.52234303   353.35661057
 Q    533 112 110     3.023207469860   164.99367553   313.86891086
 Q    533 112 110     1.610042230118   147.42792582   354.62673857
 Q    265 263 153     4.199020796068   121.92543161   298.48926909
 Q    536 265 263     2.959880643547   147.87858689   339.45539906
 Q    537 536 265     1.611150845708    24.33038033   160.35916640
 Q    101  56   3     4.973894163087   103.39182561   147.78821568
 Q    539 101  56     3.010601223057    64.94042280    37.30055269
 Q    540 539 101     1.598690439447    22.12927500    35.94249894
 Q    535 533 112     3.556402328968    91.40803079    77.86129505
 Q    542 535 533     2.993710320358   149.34220909   209.81411680
 Q    542 535 533     1.626592129479   161.75786268   159.51527802
 Q    109 108 107     3.969864411483    87.94311832   154.24776738
 Q    545 109 108     3.082571408619   150.30531891   154.43545112
 Q    545 109 108     1.601480185120   161.56856995   104.17945412
 Q    289 287 135     3.849015417386    99.54110788   270.35680495
 Q    548 289 287     3.004426842131   165.88468440   173.21835056
 Q    549 548 289     1.630648611954    25.36988690   172.36497509
 Q    349 347 173     4.251925795030   130.12867521   300.43963437
 Q    551 349 347     2.679748930299   152.05377321    71.31715139
 Q    551 349 347     1.496944621694   170.36290776   351.23555665
 Q    352 351 350     3.598774921026   106.25892904   249.39730662
 Q    554 352 351     2.670471218318   135.72233989    67.77081483
 Q    555 554 352     1.466700198542    28.75031738   188.09138931
 Q    205 203  79     3.873984665146    98.51879801   282.60974289
 Q    557 205 203     3.072011248150   145.93091094   291.19063683
 Q    557 205 203     1.650240607660   165.22123309   265.98283937
 Q    192 191 180     5.123737242218    75.81933884   239.84748543
 Q    560 192 191     2.693373564713   170.14422365    63.00574890
 Q    560 192 191     1.510126491516   143.49416257    24.85988993
 Q    139 137 116     3.585702431373   108.47562464   141.17770269
 Q    563 139 137     2.888809698508   134.34255116   109.89815968
 Q    564 563 139     1.568927980770    25.17783135   183.37877111
 Q    427 425 396     6.214326392762   137.67133672   112.71441003
 Q    566 427 425     2.962051528509    33.07444346   303.72989337
 Q    566 427 425     1.604487662295    56.67870442   300.59576544
 Q    353 287 135     3.625418779703   125.05196402   169.63649046
 Q    569 353 287     2.955413261131    86.17029676   311.57491669
 Q    569 353 287     1.624505134632    73.71752812   289.33259927
 Q    178 176  93     3.571832348139    99.07645969    14.46743528
 Q    572 178 176     2.849792221794   149.50032462    25.21339551
 Q    572 178 176     1.546576620814   170.47890999   328.86700914
 Q    364 363 362     3.448530150782    87.66739854    94.41314164
 Q    575 364 363     2.994783698194   158.36047698   325.72341644
 Q    575 364 363     1.644496098933   172.78683881    77.67702912
 Q    571 569 353     3.995016919147   115.30122438   254.54911314
 Q    578 571 569     3.013742916713   123.48426136    55.29585514
 Q    578 571 569     1.621424667024   143.50900390    69.73889325
 Q    210 209  80     4.768592005700   143.11943407   326.08587544
 Q    581 210 209     3.063455313090    61.97295645   214.47352005
 Q    581 210 209     1.601703154865    46.10975681   233.40897576
 Q    244 243 242     4.262662574833    87.65616593    93.30723009
 Q    584 244 243     2.868776059434   124.65279714     2.19779747
 Q    584 244 243     1.563113104689   141.26780936    28.02967364
 Q     59  52  50     3.898931393055   143.76904730   300.17177232
 Q    587  59  52     2.908030037305   141.72672912   309.50396747
 Q    588 587  59     1.544843890740    24.54879936   219.36942172
 Q    562 560 192     4.011341565885   110.67823133   333.47203032
 Q    590 562 560     2.707193457197   170.73596193   130.34113650
 Q    591 590 562     1.486531175632    29.48211854   185.78759727
 Q    521 339 338     5.294235637868    85.43040671    57.11066343
 Q    593 521 339     2.748885819082    91.59733127    72.87466868
 Q    593 521 339     1.538357787881   119.72085910    77.64738123
 Q    406 405 404     3.993988825109   138.98727968   216.59261858
 Q    596 406 405     2.817276834207   121.91988444    74.26119023
 Q    596 406 405     1.540097815343   149.61488706    69.10363976
 Q    344  99  98     4.255661575326   121.62974873   243.25665751
 Q    599 344  99     2.800240029404    73.19852500    31.03243243
 Q    599 344  99     1.532543428170    61.84766700     4.26007049
 Q    592 591 590     3.906800266633   144.65887486   236.70912677
 Q    602 592 591     3.069394617328   120.96457499   299.85098260
 Q    603 602 592     1.620102673598    21.80259597   182.60849291
 Q    437 177 176     4.991202818799    84.52279212    41.70229114
 Q    605 437 177     2.940088366543    64.40726675   319.08923307
 Q    605 437 177     1.612480178315    64.62825040   292.07217652
 Q    303 302  73     4.863356237759    99.79881007   222.01249780
 Q    608 303 302     2.789443174923    92.88645944   332.59418124
 Q    609 608 303     1.545999259902    27.41448848   185.24798170

---------------------
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

-------------------------
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

-------------------------------------
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 final075.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    610
Number of basis functions                   ...   2692
Number of shells                            ...   1076
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2392
   # of shells in Aux-J                     ...    840
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.4 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    224093
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    266531
          la=0 lb=0:  58740 shell pairs
          la=1 lb=0:  64263 shell pairs
          la=1 lb=1:  17621 shell pairs
          la=2 lb=0:  33495 shell pairs
          la=2 lb=1:  19125 shell pairs
          la=2 lb=2:   5087 shell pairs
          la=3 lb=0:  13140 shell pairs
          la=3 lb=1:   7719 shell pairs
          la=3 lb=2:   4059 shell pairs
          la=3 lb=3:    844 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=   4817.360931501774 Eh

SHARK setup successfully completed in   7.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 319.6 MB


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

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


General Settings:
 Integral files         IntName         .... final075.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            ....   4817.3609315018 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                        ... 4.209e-06
Time for diagonalization                   ...    0.971 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.160 sec
Total time needed                          ...    2.172 sec

Time for model grid setup =    1.876 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  =    329.966660319
     EX              =   -285.912112169
     EC              =    -11.259067796
     EX+EC           =   -297.171179965
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                  ...   426284
Total number of batches                      ...     6843
Average number of points per batch           ...       62
Average number of grid points per atom       ...      699
Time for grid setup =    6.517 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                  ...    54281
Total number of batches                      ...     1078
Average number of points per batch           ...       50
Average number of grid points per atom       ...       89
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                  ...   118442
Total number of batches                      ...     2036
Average number of points per batch           ...       58
Average number of grid points per atom       ...      194
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                  ...   253000
Total number of batches                      ...     4132
Average number of points per batch           ...       61
Average number of grid points per atom       ...      415
UseSFitting                                  ... on

Time for X-Grid setup             =   11.871 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.203 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2610.7300977223   0.000000000000 0.81799290  0.00093047  0.3942139 0.7000
  1  -2612.2127631649  -1.482665442546 0.62555870  0.00069262  0.1541935 0.7000
                               ***Turning on DIIS***
  2  -2612.6829165763  -0.470153411374 0.33223327  0.00059495  0.0350339 0.0000
  3  -2613.5327849730  -0.849868396760 0.58207971  0.00060099  0.0892488 0.0000
  4  -2613.6931019061  -0.160316933099 0.15130206  0.00016060  0.0167884 0.0000
  5  -2613.6986076598  -0.005505753704 0.04539880  0.00004849  0.0051284 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  -2613.69897020  -0.0003625418  0.000152  0.000152  0.008203  0.000012
               *** Restarting incremental Fock matrix formation ***
  7  -2613.69896667   0.0000035279  0.000090  0.000300  0.007196  0.000035
  8  -2613.69896797  -0.0000012920  0.000099  0.000078  0.001467  0.000007
  9  -2613.69897527  -0.0000073085  0.000012  0.000051  0.003234  0.000007
 10  -2613.69897536  -0.0000000873  0.000016  0.000014  0.000484  0.000001
 11  -2613.69897556  -0.0000001973  0.000003  0.000009  0.001992  0.000002
 12  -2613.69897553   0.0000000255  0.000004  0.000003  0.002633  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  13 CYCLES          *
               *****************************************************

Old exchange energy                            =    -58.106569334 Eh
New exchange energy                            =    -58.106457020 Eh
Exchange energy change after final integration =      0.000112314 Eh
Total energy after final integration           =  -2613.698863154 Eh
Final COS-X integration done in                =    75.262 sec

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

Total Energy       :        -2613.69886315 Eh          -71122.36186 eV

Components:
Nuclear Repulsion  :         4817.36093150 Eh          131087.05528 eV
Electronic Energy  :        -7431.05979466 Eh         -202209.41714 eV
One Electron Energy:       -13309.44549586 Eh         -362168.42423 eV
Two Electron Energy:         5878.38570121 Eh          159959.00709 eV
Max COSX asymmetry :            0.00002281 Eh               0.00062 eV

Virial components:
Potential Energy   :        -5048.92030742 Eh         -137388.10624 eV
Kinetic Energy     :         2435.22144426 Eh           66265.74438 eV
Virial Ratio       :            2.07329002


DFT components:
N(Alpha)           :      165.000280228250 electrons
N(Beta)            :      165.000280228250 electrons
N(Total)           :      330.000560456500 electrons
E(X)               :     -231.444400149447 Eh       
E(C)               :      -13.364064671798 Eh       
E(XC)              :     -244.808464821245 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    6.5269e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    7.1054e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0149e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.0371e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1276e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final075.orca.gbw) ****
             **** DENSITY final075.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final075.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final075.orca.gbw) ****
             **** DENSITY final075.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.172896      -521.7210 
   1   2.0000     -19.169370      -521.6251 
   2   2.0000     -19.168920      -521.6128 
   3   2.0000     -19.163809      -521.4738 
   4   2.0000     -19.156908      -521.2860 
   5   2.0000     -19.155527      -521.2484 
   6   2.0000     -19.154526      -521.2211 
   7   2.0000     -19.145048      -520.9632 
   8   2.0000     -19.144338      -520.9439 
   9   2.0000     -19.143691      -520.9263 
  10   2.0000     -19.141840      -520.8759 
  11   2.0000     -19.141469      -520.8659 
  12   2.0000     -19.140830      -520.8485 
  13   2.0000     -19.140105      -520.8287 
  14   2.0000     -19.135647      -520.7074 
  15   2.0000     -19.135631      -520.7070 
  16   2.0000     -19.131631      -520.5981 
  17   2.0000     -19.129490      -520.5399 
  18   2.0000     -19.128942      -520.5250 
  19   2.0000     -19.127391      -520.4828 
  20   2.0000     -19.125949      -520.4435 
  21   2.0000     -19.125067      -520.4195 
  22   2.0000     -19.120650      -520.2993 
  23   2.0000     -19.119104      -520.2573 
  24   2.0000     -19.116779      -520.1940 
  25   2.0000     -19.116109      -520.1758 
  26   2.0000     -19.114791      -520.1399 
  27   2.0000     -19.110682      -520.0281 
  28   2.0000     -19.109692      -520.0012 
  29   2.0000     -19.092965      -519.5460 
  30   2.0000     -10.209037      -277.8020 
  31   2.0000     -10.203428      -277.6494 
  32   2.0000     -10.156548      -276.3737 
  33   2.0000     -10.149631      -276.1855 
  34   2.0000      -1.052600       -28.6427 
  35   2.0000      -1.047970       -28.5167 
  36   2.0000      -1.044956       -28.4347 
  37   2.0000      -1.043726       -28.4012 
  38   2.0000      -1.040720       -28.3194 
  39   2.0000      -1.038050       -28.2468 
  40   2.0000      -1.037317       -28.2268 
  41   2.0000      -1.035075       -28.1658 
  42   2.0000      -1.031203       -28.0605 
  43   2.0000      -1.030848       -28.0508 
  44   2.0000      -1.029934       -28.0259 
  45   2.0000      -1.027707       -27.9653 
  46   2.0000      -1.023547       -27.8521 
  47   2.0000      -1.017433       -27.6858 
  48   2.0000      -1.016327       -27.6557 
  49   2.0000      -1.016052       -27.6482 
  50   2.0000      -1.015367       -27.6296 
  51   2.0000      -1.011791       -27.5322 
  52   2.0000      -1.008921       -27.4541 
  53   2.0000      -1.005492       -27.3608 
  54   2.0000      -1.003353       -27.3026 
  55   2.0000      -1.001605       -27.2551 
  56   2.0000      -0.997343       -27.1391 
  57   2.0000      -0.996491       -27.1159 
  58   2.0000      -0.994793       -27.0697 
  59   2.0000      -0.994567       -27.0635 
  60   2.0000      -0.986649       -26.8481 
  61   2.0000      -0.985127       -26.8067 
  62   2.0000      -0.983887       -26.7729 
  63   2.0000      -0.971999       -26.4494 
  64   2.0000      -0.784990       -21.3607 
  65   2.0000      -0.707083       -19.2407 
  66   2.0000      -0.617720       -16.8090 
  67   2.0000      -0.584978       -15.9181 
  68   2.0000      -0.573929       -15.6174 
  69   2.0000      -0.567418       -15.4402 
  70   2.0000      -0.566902       -15.4262 
  71   2.0000      -0.565673       -15.3927 
  72   2.0000      -0.564763       -15.3680 
  73   2.0000      -0.564276       -15.3547 
  74   2.0000      -0.562607       -15.3093 
  75   2.0000      -0.557518       -15.1708 
  76   2.0000      -0.556083       -15.1318 
  77   2.0000      -0.552265       -15.0279 
  78   2.0000      -0.542706       -14.7678 
  79   2.0000      -0.542066       -14.7504 
  80   2.0000      -0.540227       -14.7003 
  81   2.0000      -0.539276       -14.6744 
  82   2.0000      -0.536918       -14.6103 
  83   2.0000      -0.533910       -14.5284 
  84   2.0000      -0.533098       -14.5063 
  85   2.0000      -0.531342       -14.4585 
  86   2.0000      -0.530841       -14.4449 
  87   2.0000      -0.528115       -14.3707 
  88   2.0000      -0.521673       -14.1954 
  89   2.0000      -0.519938       -14.1482 
  90   2.0000      -0.516836       -14.0638 
  91   2.0000      -0.515349       -14.0234 
  92   2.0000      -0.513383       -13.9699 
  93   2.0000      -0.512083       -13.9345 
  94   2.0000      -0.506393       -13.7797 
  95   2.0000      -0.502753       -13.6806 
  96   2.0000      -0.491691       -13.3796 
  97   2.0000      -0.486730       -13.2446 
  98   2.0000      -0.471957       -12.8426 
  99   2.0000      -0.448525       -12.2050 
 100   2.0000      -0.448076       -12.1928 
 101   2.0000      -0.446173       -12.1410 
 102   2.0000      -0.441895       -12.0246 
 103   2.0000      -0.438664       -11.9367 
 104   2.0000      -0.433560       -11.7978 
 105   2.0000      -0.433302       -11.7908 
 106   2.0000      -0.431601       -11.7445 
 107   2.0000      -0.422038       -11.4842 
 108   2.0000      -0.420115       -11.4319 
 109   2.0000      -0.417753       -11.3676 
 110   2.0000      -0.415330       -11.3017 
 111   2.0000      -0.412645       -11.2286 
 112   2.0000      -0.409844       -11.1524 
 113   2.0000      -0.407062       -11.0767 
 114   2.0000      -0.406473       -11.0607 
 115   2.0000      -0.404887       -11.0175 
 116   2.0000      -0.404468       -11.0061 
 117   2.0000      -0.401719       -10.9313 
 118   2.0000      -0.398314       -10.8387 
 119   2.0000      -0.396714       -10.7951 
 120   2.0000      -0.394056       -10.7228 
 121   2.0000      -0.390946       -10.6382 
 122   2.0000      -0.387489       -10.5441 
 123   2.0000      -0.385127       -10.4798 
 124   2.0000      -0.382575       -10.4104 
 125   2.0000      -0.380397       -10.3511 
 126   2.0000      -0.379105       -10.3160 
 127   2.0000      -0.373327       -10.1588 
 128   2.0000      -0.370039       -10.0693 
 129   2.0000      -0.364063        -9.9066 
 130   2.0000      -0.361848        -9.8464 
 131   2.0000      -0.359996        -9.7960 
 132   2.0000      -0.358447        -9.7538 
 133   2.0000      -0.355781        -9.6813 
 134   2.0000      -0.353253        -9.6125 
 135   2.0000      -0.351292        -9.5591 
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 1474   0.0000       3.614498        98.3555 
 1475   0.0000       3.622769        98.5806 
 1476   0.0000       3.624799        98.6358 
 1477   0.0000       3.631179        98.8094 
 1478   0.0000       3.632377        98.8420 
 1479   0.0000       3.633804        98.8808 
 1480   0.0000       3.636643        98.9581 
 1481   0.0000       3.639848        99.0453 
 1482   0.0000       3.640205        99.0550 
 1483   0.0000       3.643888        99.1552 
 1484   0.0000       3.646142        99.2166 
 1485   0.0000       3.651452        99.3611 
 1486   0.0000       3.651703        99.3679 
 1487   0.0000       3.654084        99.4327 
 1488   0.0000       3.654729        99.4502 
 1489   0.0000       3.658915        99.5641 
 1490   0.0000       3.661647        99.6385 
 1491   0.0000       3.665328        99.7386 
 1492   0.0000       3.667778        99.8053 
 1493   0.0000       3.671419        99.9044 
 1494   0.0000       3.672451        99.9325 
 1495   0.0000       3.676896       100.0534 
 1496   0.0000       3.678502       100.0971 
 1497   0.0000       3.678943       100.1091 
 1498   0.0000       3.685604       100.2904 
 1499   0.0000       3.686656       100.3190 
 1500   0.0000       3.691256       100.4442 
 1501   0.0000       3.694023       100.5195 
 1502   0.0000       3.695021       100.5466 
 1503   0.0000       3.697426       100.6121 
 1504   0.0000       3.699826       100.6774 
 1505   0.0000       3.705678       100.8366 
 1506   0.0000       3.708222       100.9059 
 1507   0.0000       3.709260       100.9341 
 1508   0.0000       3.716454       101.1299 
 1509   0.0000       3.718737       101.1920 
 1510   0.0000       3.722974       101.3073 
 1511   0.0000       3.724825       101.3576 
 1512   0.0000       3.726516       101.4036 
 1513   0.0000       3.729055       101.4727 
 1514   0.0000       3.731060       101.5273 
 1515   0.0000       3.735279       101.6421 
 1516   0.0000       3.736357       101.6714 
 1517   0.0000       3.739115       101.7465 
 1518   0.0000       3.742228       101.8312 
 1519   0.0000       3.749006       102.0157 
 1520   0.0000       3.749387       102.0260 
 1521   0.0000       3.755087       102.1811 
 1522   0.0000       3.758836       102.2831 
 1523   0.0000       3.763525       102.4107 
 1524   0.0000       3.765382       102.4613 
 1525   0.0000       3.770894       102.6112 
 1526   0.0000       3.774236       102.7022 
 1527   0.0000       3.776130       102.7537 
 1528   0.0000       3.780321       102.8678 
 1529   0.0000       3.782446       102.9256 
 1530   0.0000       3.786325       103.0311 
 1531   0.0000       3.790316       103.1397 
 1532   0.0000       3.792947       103.2113 
 1533   0.0000       3.795103       103.2700 
 1534   0.0000       3.796742       103.3146 
 1535   0.0000       3.797642       103.3391 
 1536   0.0000       3.802804       103.4795 
 1537   0.0000       3.803727       103.5047 
 1538   0.0000       3.806596       103.5827 
 1539   0.0000       3.808282       103.6286 
 1540   0.0000       3.813911       103.7818 
 1541   0.0000       3.815493       103.8248 
 1542   0.0000       3.822532       104.0164 
 1543   0.0000       3.823005       104.0293 
 1544   0.0000       3.827459       104.1504 
 1545   0.0000       3.829566       104.2078 
 1546   0.0000       3.831268       104.2541 
 1547   0.0000       3.834857       104.3518 
 1548   0.0000       3.838608       104.4538 
 1549   0.0000       3.841982       104.5456 
 1550   0.0000       3.843880       104.5973 
 1551   0.0000       3.845442       104.6398 
 1552   0.0000       3.848288       104.7173 
 1553   0.0000       3.849835       104.7593 
 1554   0.0000       3.853640       104.8629 
 1555   0.0000       3.857264       104.9615 
 1556   0.0000       3.860831       105.0585 
 1557   0.0000       3.863473       105.1305 
 1558   0.0000       3.866785       105.2206 
 1559   0.0000       3.868275       105.2611 
 1560   0.0000       3.871747       105.3556 
 1561   0.0000       3.874566       105.4323 
 1562   0.0000       3.875862       105.4676 
 1563   0.0000       3.878711       105.5451 
 1564   0.0000       3.883679       105.6803 
 1565   0.0000       3.886001       105.7435 
 1566   0.0000       3.887642       105.7881 
 1567   0.0000       3.888645       105.8154 
 1568   0.0000       3.891296       105.8876 
 1569   0.0000       3.894355       105.9708 
 1570   0.0000       3.895899       106.0128 
 1571   0.0000       3.900872       106.1481 
 1572   0.0000       3.902710       106.1981 
 1573   0.0000       3.904474       106.2461 
 1574   0.0000       3.905421       106.2719 
 1575   0.0000       3.909898       106.3937 
 1576   0.0000       3.910435       106.4084 
 1577   0.0000       3.913380       106.4885 
 1578   0.0000       3.915963       106.5588 
 1579   0.0000       3.919344       106.6508 
 1580   0.0000       3.921912       106.7206 
 1581   0.0000       3.922653       106.7408 
 1582   0.0000       3.925996       106.8318 
 1583   0.0000       3.929817       106.9357 
 1584   0.0000       3.931653       106.9857 
 1585   0.0000       3.932819       107.0174 
 1586   0.0000       3.935305       107.0851 
 1587   0.0000       3.936525       107.1183 
 1588   0.0000       3.941160       107.2444 
 1589   0.0000       3.942370       107.2774 
 1590   0.0000       3.945338       107.3581 
 1591   0.0000       3.947871       107.4270 
 1592   0.0000       3.949491       107.4711 
 1593   0.0000       3.951075       107.5142 
 1594   0.0000       3.953089       107.5690 
 1595   0.0000       3.957793       107.6970 
 1596   0.0000       3.959600       107.7462 
 1597   0.0000       3.960546       107.7719 
 1598   0.0000       3.961995       107.8114 
 1599   0.0000       3.964375       107.8761 
 1600   0.0000       3.965486       107.9064 
 1601   0.0000       3.967542       107.9623 
 1602   0.0000       3.970376       108.0394 
 1603   0.0000       3.972917       108.1086 
 1604   0.0000       3.976163       108.1969 
 1605   0.0000       3.977272       108.2271 
 1606   0.0000       3.978494       108.2603 
 1607   0.0000       3.980367       108.3113 
 1608   0.0000       3.984223       108.4162 
 1609   0.0000       3.987687       108.5105 
 1610   0.0000       3.989161       108.5506 
 1611   0.0000       3.991101       108.6034 
 1612   0.0000       3.992697       108.6468 
 1613   0.0000       3.994908       108.7070 
 1614   0.0000       3.996846       108.7597 
 1615   0.0000       3.999099       108.8210 
 1616   0.0000       4.002710       108.9193 
 1617   0.0000       4.003360       108.9370 
 1618   0.0000       4.005643       108.9991 
 1619   0.0000       4.009845       109.1134 
 1620   0.0000       4.010928       109.1429 
 1621   0.0000       4.012503       109.1858 
 1622   0.0000       4.014843       109.2494 
 1623   0.0000       4.016414       109.2922 
 1624   0.0000       4.018938       109.3608 
 1625   0.0000       4.019625       109.3795 
 1626   0.0000       4.022555       109.4593 
 1627   0.0000       4.024424       109.5101 
 1628   0.0000       4.027331       109.5893 
 1629   0.0000       4.029590       109.6507 
 1630   0.0000       4.031492       109.7025 
 1631   0.0000       4.034674       109.7891 
 1632   0.0000       4.036612       109.8418 
 1633   0.0000       4.037701       109.8714 
 1634   0.0000       4.038756       109.9001 
 1635   0.0000       4.041854       109.9844 
 1636   0.0000       4.045212       110.0758 
 1637   0.0000       4.048243       110.1583 
 1638   0.0000       4.050551       110.2211 
 1639   0.0000       4.051133       110.2369 
 1640   0.0000       4.051814       110.2555 
 1641   0.0000       4.054156       110.3192 
 1642   0.0000       4.055172       110.3469 
 1643   0.0000       4.058252       110.4306 
 1644   0.0000       4.059368       110.4610 
 1645   0.0000       4.060331       110.4872 
 1646   0.0000       4.061266       110.5127 
 1647   0.0000       4.066814       110.6636 
 1648   0.0000       4.067522       110.6829 
 1649   0.0000       4.068091       110.6984 
 1650   0.0000       4.071880       110.8015 
 1651   0.0000       4.075558       110.9016 
 1652   0.0000       4.076509       110.9275 
 1653   0.0000       4.078692       110.9868 
 1654   0.0000       4.078995       110.9951 
 1655   0.0000       4.081899       111.0741 
 1656   0.0000       4.084894       111.1556 
 1657   0.0000       4.087861       111.2364 
 1658   0.0000       4.090815       111.3167 
 1659   0.0000       4.094372       111.4135 
 1660   0.0000       4.098479       111.5253 
 1661   0.0000       4.100344       111.5760 
 1662   0.0000       4.103718       111.6679 
 1663   0.0000       4.104131       111.6791 
 1664   0.0000       4.106507       111.7437 
 1665   0.0000       4.108526       111.7987 
 1666   0.0000       4.110262       111.8459 
 1667   0.0000       4.111219       111.8720 
 1668   0.0000       4.111754       111.8865 
 1669   0.0000       4.116220       112.0080 
 1670   0.0000       4.119317       112.0923 
 1671   0.0000       4.120036       112.1119 
 1672   0.0000       4.121901       112.1626 
 1673   0.0000       4.123722       112.2122 
 1674   0.0000       4.126921       112.2992 
 1675   0.0000       4.128102       112.3314 
 1676   0.0000       4.130809       112.4050 
 1677   0.0000       4.134664       112.5099 
 1678   0.0000       4.137224       112.5796 
 1679   0.0000       4.140564       112.6705 
 1680   0.0000       4.142466       112.7222 
 1681   0.0000       4.144600       112.7803 
 1682   0.0000       4.148442       112.8849 
 1683   0.0000       4.149594       112.9162 
 1684   0.0000       4.151963       112.9807 
 1685   0.0000       4.156332       113.0996 
 1686   0.0000       4.156621       113.1074 
 1687   0.0000       4.159263       113.1793 
 1688   0.0000       4.161633       113.2438 
 1689   0.0000       4.162886       113.2779 
 1690   0.0000       4.165129       113.3389 
 1691   0.0000       4.168611       113.4337 
 1692   0.0000       4.172177       113.5307 
 1693   0.0000       4.172573       113.5415 
 1694   0.0000       4.177164       113.6664 
 1695   0.0000       4.180511       113.7575 
 1696   0.0000       4.182467       113.8107 
 1697   0.0000       4.185698       113.8986 
 1698   0.0000       4.187672       113.9523 
 1699   0.0000       4.193957       114.1234 
 1700   0.0000       4.195903       114.1763 
 1701   0.0000       4.200261       114.2949 
 1702   0.0000       4.203584       114.3853 
 1703   0.0000       4.205761       114.4446 
 1704   0.0000       4.206731       114.4710 
 1705   0.0000       4.209608       114.5493 
 1706   0.0000       4.212754       114.6349 
 1707   0.0000       4.213580       114.6573 
 1708   0.0000       4.216375       114.7334 
 1709   0.0000       4.222111       114.8895 
 1710   0.0000       4.223759       114.9343 
 1711   0.0000       4.226221       115.0013 
 1712   0.0000       4.229225       115.0831 
 1713   0.0000       4.233973       115.2123 
 1714   0.0000       4.234893       115.2373 
 1715   0.0000       4.238439       115.3338 
 1716   0.0000       4.240232       115.3826 
 1717   0.0000       4.245054       115.5138 
 1718   0.0000       4.247399       115.5776 
 1719   0.0000       4.249996       115.6483 
 1720   0.0000       4.250553       115.6634 
 1721   0.0000       4.252810       115.7249 
 1722   0.0000       4.256342       115.8209 
 1723   0.0000       4.258220       115.8721 
 1724   0.0000       4.268460       116.1507 
 1725   0.0000       4.272755       116.2676 
 1726   0.0000       4.274068       116.3033 
 1727   0.0000       4.276382       116.3663 
 1728   0.0000       4.282029       116.5199 
 1729   0.0000       4.282962       116.5453 
 1730   0.0000       4.283492       116.5598 
 1731   0.0000       4.285734       116.6207 
 1732   0.0000       4.288642       116.6999 
 1733   0.0000       4.291199       116.7695 
 1734   0.0000       4.292918       116.8162 
 1735   0.0000       4.298054       116.9560 
 1736   0.0000       4.299299       116.9899 
 1737   0.0000       4.304790       117.1393 
 1738   0.0000       4.306456       117.1846 
 1739   0.0000       4.309161       117.2582 
 1740   0.0000       4.311390       117.3189 
 1741   0.0000       4.317165       117.4760 
 1742   0.0000       4.320228       117.5594 
 1743   0.0000       4.323382       117.6452 
 1744   0.0000       4.327947       117.7694 
 1745   0.0000       4.333703       117.9261 
 1746   0.0000       4.334847       117.9572 
 1747   0.0000       4.337178       118.0206 
 1748   0.0000       4.341430       118.1363 
 1749   0.0000       4.348906       118.3398 
 1750   0.0000       4.350329       118.3785 
 1751   0.0000       4.354387       118.4889 
 1752   0.0000       4.360811       118.6637 
 1753   0.0000       4.362443       118.7081 
 1754   0.0000       4.364307       118.7588 
 1755   0.0000       4.367843       118.8550 
 1756   0.0000       4.374089       119.0250 
 1757   0.0000       4.376418       119.0884 
 1758   0.0000       4.377941       119.1298 
 1759   0.0000       4.384836       119.3175 
 1760   0.0000       4.385302       119.3301 
 1761   0.0000       4.389356       119.4405 
 1762   0.0000       4.393269       119.5469 
 1763   0.0000       4.403989       119.8386 
 1764   0.0000       4.406720       119.9129 
 1765   0.0000       4.411301       120.0376 
 1766   0.0000       4.418182       120.2248 
 1767   0.0000       4.422632       120.3459 
 1768   0.0000       4.424742       120.4034 
 1769   0.0000       4.428115       120.4951 
 1770   0.0000       4.432394       120.6116 
 1771   0.0000       4.440512       120.8325 
 1772   0.0000       4.445638       120.9720 
 1773   0.0000       4.447036       121.0100 
 1774   0.0000       4.452319       121.1538 
 1775   0.0000       4.453606       121.1888 
 1776   0.0000       4.462089       121.4196 
 1777   0.0000       4.467066       121.5551 
 1778   0.0000       4.472237       121.6958 
 1779   0.0000       4.474019       121.7443 
 1780   0.0000       4.478322       121.8613 
 1781   0.0000       4.482193       121.9667 
 1782   0.0000       4.486600       122.0866 
 1783   0.0000       4.493485       122.2739 
 1784   0.0000       4.502867       122.5292 
 1785   0.0000       4.503948       122.5587 
 1786   0.0000       4.511116       122.7537 
 1787   0.0000       4.515943       122.8851 
 1788   0.0000       4.522734       123.0699 
 1789   0.0000       4.527083       123.1882 
 1790   0.0000       4.537057       123.4596 
 1791   0.0000       4.548543       123.7721 
 1792   0.0000       4.550836       123.8345 
 1793   0.0000       4.552317       123.8748 
 1794   0.0000       4.557631       124.0194 
 1795   0.0000       4.562068       124.1402 
 1796   0.0000       4.572434       124.4222 
 1797   0.0000       4.575276       124.4996 
 1798   0.0000       4.582005       124.6827 
 1799   0.0000       4.592732       124.9746 
 1800   0.0000       4.599582       125.1610 
 1801   0.0000       4.606788       125.3571 
 1802   0.0000       4.613527       125.5404 
 1803   0.0000       4.624000       125.8254 
 1804   0.0000       4.625742       125.8728 
 1805   0.0000       4.631081       126.0181 
 1806   0.0000       4.634680       126.1160 
 1807   0.0000       4.637810       126.2012 
 1808   0.0000       4.639572       126.2492 
 1809   0.0000       4.647579       126.4671 
 1810   0.0000       4.649770       126.5267 
 1811   0.0000       4.658765       126.7715 
 1812   0.0000       4.659936       126.8033 
 1813   0.0000       4.666876       126.9922 
 1814   0.0000       4.671076       127.1064 
 1815   0.0000       4.674797       127.2077 
 1816   0.0000       4.678416       127.3062 
 1817   0.0000       4.683091       127.4334 
 1818   0.0000       4.685507       127.4991 
 1819   0.0000       4.692087       127.6782 
 1820   0.0000       4.693943       127.7287 
 1821   0.0000       4.697660       127.8298 
 1822   0.0000       4.704273       128.0098 
 1823   0.0000       4.706253       128.0637 
 1824   0.0000       4.711727       128.2126 
 1825   0.0000       4.715255       128.3086 
 1826   0.0000       4.717406       128.3671 
 1827   0.0000       4.721855       128.4882 
 1828   0.0000       4.724325       128.5554 
 1829   0.0000       4.726961       128.6272 
 1830   0.0000       4.729699       128.7017 
 1831   0.0000       4.732715       128.7837 
 1832   0.0000       4.735208       128.8516 
 1833   0.0000       4.738675       128.9459 
 1834   0.0000       4.742060       129.0380 
 1835   0.0000       4.747604       129.1889 
 1836   0.0000       4.750917       129.2790 
 1837   0.0000       4.753797       129.3574 
 1838   0.0000       4.754369       129.3730 
 1839   0.0000       4.755345       129.3995 
 1840   0.0000       4.759435       129.5108 
 1841   0.0000       4.761815       129.5756 
 1842   0.0000       4.763617       129.6246 
 1843   0.0000       4.766553       129.7045 
 1844   0.0000       4.770351       129.8079 
 1845   0.0000       4.775861       129.9578 
 1846   0.0000       4.778965       130.0423 
 1847   0.0000       4.781966       130.1239 
 1848   0.0000       4.784545       130.1941 
 1849   0.0000       4.791260       130.3768 
 1850   0.0000       4.793336       130.4333 
 1851   0.0000       4.796495       130.5193 
 1852   0.0000       4.799464       130.6001 
 1853   0.0000       4.801220       130.6478 
 1854   0.0000       4.804147       130.7275 
 1855   0.0000       4.805928       130.7759 
 1856   0.0000       4.808704       130.8515 
 1857   0.0000       4.811245       130.9206 
 1858   0.0000       4.812727       130.9610 
 1859   0.0000       4.816749       131.0704 
 1860   0.0000       4.817146       131.0812 
 1861   0.0000       4.819940       131.1572 
 1862   0.0000       4.828076       131.3786 
 1863   0.0000       4.829831       131.4264 
 1864   0.0000       4.830987       131.4578 
 1865   0.0000       4.834096       131.5424 
 1866   0.0000       4.838613       131.6654 
 1867   0.0000       4.840492       131.7165 
 1868   0.0000       4.844160       131.8163 
 1869   0.0000       4.844473       131.8248 
 1870   0.0000       4.848624       131.9378 
 1871   0.0000       4.850850       131.9983 
 1872   0.0000       4.852349       132.0391 
 1873   0.0000       4.857407       132.1768 
 1874   0.0000       4.862859       132.3251 
 1875   0.0000       4.864405       132.3672 
 1876   0.0000       4.867492       132.4512 
 1877   0.0000       4.868381       132.4754 
 1878   0.0000       4.874292       132.6362 
 1879   0.0000       4.875641       132.6729 
 1880   0.0000       4.882425       132.8575 
 1881   0.0000       4.885431       132.9393 
 1882   0.0000       4.888324       133.0181 
 1883   0.0000       4.888812       133.0313 
 1884   0.0000       4.892962       133.1443 
 1885   0.0000       4.893389       133.1559 
 1886   0.0000       4.898526       133.2957 
 1887   0.0000       4.903929       133.4427 
 1888   0.0000       4.907744       133.5465 
 1889   0.0000       4.909788       133.6021 
 1890   0.0000       4.911755       133.6556 
 1891   0.0000       4.915556       133.7591 
 1892   0.0000       4.918439       133.8375 
 1893   0.0000       4.923085       133.9640 
 1894   0.0000       4.923750       133.9821 
 1895   0.0000       4.929202       134.1304 
 1896   0.0000       4.930779       134.1733 
 1897   0.0000       4.934480       134.2740 
 1898   0.0000       4.938569       134.3853 
 1899   0.0000       4.943162       134.5103 
 1900   0.0000       4.946210       134.5932 
 1901   0.0000       4.946688       134.6062 
 1902   0.0000       4.953658       134.7959 
 1903   0.0000       4.957979       134.9135 
 1904   0.0000       4.959519       134.9554 
 1905   0.0000       4.960390       134.9791 
 1906   0.0000       4.963246       135.0568 
 1907   0.0000       4.966146       135.1357 
 1908   0.0000       4.969166       135.2179 
 1909   0.0000       4.972246       135.3017 
 1910   0.0000       4.977186       135.4361 
 1911   0.0000       4.981186       135.5450 
 1912   0.0000       4.982474       135.5800 
 1913   0.0000       4.986769       135.6969 
 1914   0.0000       4.994457       135.9061 
 1915   0.0000       4.995381       135.9312 
 1916   0.0000       4.999639       136.0471 
 1917   0.0000       5.004703       136.1849 
 1918   0.0000       5.005847       136.2160 
 1919   0.0000       5.007899       136.2719 
 1920   0.0000       5.011359       136.3660 
 1921   0.0000       5.019053       136.5754 
 1922   0.0000       5.022238       136.6620 
 1923   0.0000       5.026391       136.7750 
 1924   0.0000       5.026535       136.7790 
 1925   0.0000       5.028734       136.8388 
 1926   0.0000       5.030606       136.8897 
 1927   0.0000       5.034952       137.0080 
 1928   0.0000       5.035143       137.0132 
 1929   0.0000       5.038607       137.1075 
 1930   0.0000       5.044155       137.2584 
 1931   0.0000       5.048687       137.3818 
 1932   0.0000       5.050245       137.4242 
 1933   0.0000       5.054236       137.5328 
 1934   0.0000       5.057183       137.6130 
 1935   0.0000       5.059803       137.6842 
 1936   0.0000       5.061327       137.7257 
 1937   0.0000       5.069415       137.9458 
 1938   0.0000       5.073040       138.0444 
 1939   0.0000       5.074677       138.0890 
 1940   0.0000       5.077649       138.1698 
 1941   0.0000       5.085017       138.3703 
 1942   0.0000       5.087730       138.4442 
 1943   0.0000       5.092874       138.5841 
 1944   0.0000       5.095803       138.6639 
 1945   0.0000       5.096236       138.6756 
 1946   0.0000       5.106307       138.9497 
 1947   0.0000       5.120900       139.3468 
 1948   0.0000       5.121626       139.3665 
 1949   0.0000       5.124989       139.4580 
 1950   0.0000       5.129470       139.5800 
 1951   0.0000       5.130890       139.6186 
 1952   0.0000       5.137861       139.8083 
 1953   0.0000       5.142419       139.9323 
 1954   0.0000       5.147980       140.0837 
 1955   0.0000       5.153083       140.2225 
 1956   0.0000       5.157242       140.3357 
 1957   0.0000       5.170078       140.6850 
 1958   0.0000       5.175868       140.8425 
 1959   0.0000       5.177822       140.8957 
 1960   0.0000       5.183254       141.0435 
 1961   0.0000       5.194551       141.3509 
 1962   0.0000       5.197452       141.4299 
 1963   0.0000       5.198943       141.4704 
 1964   0.0000       5.207942       141.7153 
 1965   0.0000       5.220510       142.0573 
 1966   0.0000       5.220894       142.0677 
 1967   0.0000       5.227406       142.2449 
 1968   0.0000       5.233600       142.4135 
 1969   0.0000       5.247305       142.7864 
 1970   0.0000       5.251519       142.9011 
 1971   0.0000       5.260395       143.1426 
 1972   0.0000       5.262935       143.2118 
 1973   0.0000       5.275291       143.5480 
 1974   0.0000       5.280125       143.6795 
 1975   0.0000       5.281536       143.7179 
 1976   0.0000       5.292326       144.0115 
 1977   0.0000       5.297357       144.1484 
 1978   0.0000       5.301162       144.2520 
 1979   0.0000       5.311358       144.5294 
 1980   0.0000       5.320690       144.7833 
 1981   0.0000       5.325267       144.9079 
 1982   0.0000       5.326779       144.9490 
 1983   0.0000       5.345736       145.4649 
 1984   0.0000       5.353172       145.6672 
 1985   0.0000       5.376159       146.2927 
 1986   0.0000       5.380371       146.4073 
 1987   0.0000       5.382599       146.4680 
 1988   0.0000       5.388497       146.6284 
 1989   0.0000       5.391471       146.7094 
 1990   0.0000       5.402245       147.0025 
 1991   0.0000       5.407990       147.1589 
 1992   0.0000       5.410338       147.2228 
 1993   0.0000       5.420590       147.5018 
 1994   0.0000       5.427883       147.7002 
 1995   0.0000       5.436311       147.9296 
 1996   0.0000       5.442648       148.1020 
 1997   0.0000       5.446275       148.2007 
 1998   0.0000       5.453711       148.4030 
 1999   0.0000       5.458715       148.5392 
 2000   0.0000       5.462119       148.6318 
 2001   0.0000       5.468326       148.8007 
 2002   0.0000       5.473843       148.9508 
 2003   0.0000       5.486193       149.2869 
 2004   0.0000       5.490386       149.4010 
 2005   0.0000       5.512739       150.0093 
 2006   0.0000       5.525745       150.3632 
 2007   0.0000       5.534173       150.5925 
 2008   0.0000       5.537571       150.6850 
 2009   0.0000       5.542666       150.8236 
 2010   0.0000       5.548218       150.9747 
 2011   0.0000       5.559774       151.2892 
 2012   0.0000       5.565748       151.4517 
 2013   0.0000       5.571332       151.6036 
 2014   0.0000       5.583505       151.9349 
 2015   0.0000       5.596462       152.2875 
 2016   0.0000       5.608849       152.6245 
 2017   0.0000       5.630941       153.2257 
 2018   0.0000       5.643268       153.5611 
 2019   0.0000       5.645408       153.6194 
 2020   0.0000       5.656302       153.9158 
 2021   0.0000       5.659391       153.9999 
 2022   0.0000       5.662904       154.0955 
 2023   0.0000       5.667160       154.2113 
 2024   0.0000       5.670467       154.3012 
 2025   0.0000       5.671650       154.3334 
 2026   0.0000       5.687888       154.7753 
 2027   0.0000       5.695175       154.9736 
 2028   0.0000       5.698004       155.0506 
 2029   0.0000       5.708623       155.3395 
 2030   0.0000       5.711627       155.4213 
 2031   0.0000       5.717796       155.5891 
 2032   0.0000       5.742795       156.2694 
 2033   0.0000       5.748324       156.4199 
 2034   0.0000       5.750599       156.4818 
 2035   0.0000       5.764218       156.8523 
 2036   0.0000       5.777486       157.2134 
 2037   0.0000       5.785887       157.4420 
 2038   0.0000       5.793273       157.6430 
 2039   0.0000       5.802919       157.9054 
 2040   0.0000       5.807320       158.0252 
 2041   0.0000       5.831562       158.6849 
 2042   0.0000       5.839353       158.8969 
 2043   0.0000       5.846945       159.1035 
 2044   0.0000       5.854544       159.3102 
 2045   0.0000       5.870357       159.7405 
 2046   0.0000       5.877654       159.9391 
 2047   0.0000       5.900360       160.5569 
 2048   0.0000       5.925466       161.2401 
 2049   0.0000       5.931564       161.4061 
 2050   0.0000       5.938595       161.5974 
 2051   0.0000       5.947237       161.8325 
 2052   0.0000       5.956218       162.0769 
 2053   0.0000       5.981016       162.7517 
 2054   0.0000       5.988535       162.9563 
 2055   0.0000       5.994623       163.1220 
 2056   0.0000       5.996782       163.1807 
 2057   0.0000       6.002802       163.3446 
 2058   0.0000       6.009320       163.5219 
 2059   0.0000       6.015889       163.7006 
 2060   0.0000       6.026124       163.9792 
 2061   0.0000       6.029052       164.0589 
 2062   0.0000       6.031901       164.1364 
 2063   0.0000       6.036771       164.2689 
 2064   0.0000       6.044749       164.4860 
 2065   0.0000       6.047060       164.5489 
 2066   0.0000       6.049242       164.6082 
 2067   0.0000       6.051234       164.6624 
 2068   0.0000       6.052049       164.6846 
 2069   0.0000       6.056022       164.7927 
 2070   0.0000       6.061295       164.9362 
 2071   0.0000       6.064869       165.0335 
 2072   0.0000       6.069078       165.1480 
 2073   0.0000       6.070584       165.1890 
 2074   0.0000       6.074227       165.2881 
 2075   0.0000       6.076027       165.3371 
 2076   0.0000       6.079548       165.4329 
 2077   0.0000       6.082125       165.5030 
 2078   0.0000       6.082798       165.5214 
 2079   0.0000       6.084493       165.5675 
 2080   0.0000       6.087527       165.6500 
 2081   0.0000       6.096513       165.8945 
 2082   0.0000       6.098816       165.9572 
 2083   0.0000       6.107484       166.1931 
 2084   0.0000       6.116906       166.4495 
 2085   0.0000       6.119030       166.5073 
 2086   0.0000       6.120721       166.5533 
 2087   0.0000       6.123191       166.6205 
 2088   0.0000       6.123724       166.6350 
 2089   0.0000       6.128398       166.7622 
 2090   0.0000       6.133177       166.8922 
 2091   0.0000       6.140551       167.0929 
 2092   0.0000       6.146586       167.2571 
 2093   0.0000       6.152664       167.4225 
 2094   0.0000       6.154905       167.4835 
 2095   0.0000       6.156740       167.5334 
 2096   0.0000       6.160500       167.6357 
 2097   0.0000       6.164196       167.7363 
 2098   0.0000       6.167321       167.8213 
 2099   0.0000       6.178464       168.1246 
 2100   0.0000       6.186906       168.3543 
 2101   0.0000       6.193996       168.5472 
 2102   0.0000       6.196077       168.6038 
 2103   0.0000       6.203660       168.8102 
 2104   0.0000       6.211744       169.0301 
 2105   0.0000       6.215862       169.1422 
 2106   0.0000       6.221152       169.2861 
 2107   0.0000       6.225165       169.3953 
 2108   0.0000       6.234410       169.6469 
 2109   0.0000       6.245276       169.9426 
 2110   0.0000       6.250079       170.0733 
 2111   0.0000       6.252053       170.1270 
 2112   0.0000       6.255866       170.2308 
 2113   0.0000       6.260804       170.3652 
 2114   0.0000       6.273946       170.7228 
 2115   0.0000       6.276313       170.7872 
 2116   0.0000       6.283280       170.9767 
 2117   0.0000       6.295171       171.3003 
 2118   0.0000       6.301398       171.4698 
 2119   0.0000       6.302737       171.5062 
 2120   0.0000       6.308660       171.6674 
 2121   0.0000       6.309823       171.6990 
 2122   0.0000       6.312095       171.7608 
 2123   0.0000       6.320032       171.9768 
 2124   0.0000       6.324048       172.0861 
 2125   0.0000       6.330129       172.2516 
 2126   0.0000       6.337588       172.4545 
 2127   0.0000       6.343441       172.6138 
 2128   0.0000       6.357306       172.9911 
 2129   0.0000       6.362152       173.1230 
 2130   0.0000       6.365902       173.2250 
 2131   0.0000       6.368241       173.2886 
 2132   0.0000       6.386471       173.7847 
 2133   0.0000       6.405676       174.3073 
 2134   0.0000       6.416204       174.5938 
 2135   0.0000       6.417740       174.6356 
 2136   0.0000       6.420915       174.7220 
 2137   0.0000       6.423061       174.7804 
 2138   0.0000       6.423490       174.7921 
 2139   0.0000       6.437840       175.1825 
 2140   0.0000       6.453564       175.6104 
 2141   0.0000       6.464722       175.9140 
 2142   0.0000       6.467303       175.9843 
 2143   0.0000       6.479699       176.3216 
 2144   0.0000       6.483317       176.4200 
 2145   0.0000       6.483376       176.4216 
 2146   0.0000       6.493457       176.6959 
 2147   0.0000       6.495337       176.7471 
 2148   0.0000       6.499865       176.8703 
 2149   0.0000       6.508078       177.0938 
 2150   0.0000       6.521193       177.4507 
 2151   0.0000       6.525316       177.5629 
 2152   0.0000       6.533423       177.7835 
 2153   0.0000       6.538315       177.9166 
 2154   0.0000       6.539997       177.9624 
 2155   0.0000       6.547393       178.1636 
 2156   0.0000       6.552216       178.2948 
 2157   0.0000       6.555921       178.3957 
 2158   0.0000       6.559409       178.4906 
 2159   0.0000       6.560580       178.5225 
 2160   0.0000       6.564546       178.6304 
 2161   0.0000       6.565330       178.6517 
 2162   0.0000       6.567347       178.7066 
 2163   0.0000       6.568966       178.7506 
 2164   0.0000       6.573976       178.8870 
 2165   0.0000       6.576010       178.9423 
 2166   0.0000       6.577669       178.9875 
 2167   0.0000       6.579690       179.0425 
 2168   0.0000       6.580748       179.0713 
 2169   0.0000       6.581955       179.1041 
 2170   0.0000       6.589280       179.3034 
 2171   0.0000       6.590054       179.3245 
 2172   0.0000       6.595143       179.4630 
 2173   0.0000       6.596631       179.5034 
 2174   0.0000       6.599762       179.5887 
 2175   0.0000       6.604674       179.7223 
 2176   0.0000       6.607288       179.7934 
 2177   0.0000       6.612866       179.9452 
 2178   0.0000       6.613906       179.9735 
 2179   0.0000       6.616133       180.0341 
 2180   0.0000       6.618001       180.0850 
 2181   0.0000       6.619912       180.1370 
 2182   0.0000       6.621477       180.1795 
 2183   0.0000       6.625236       180.2818 
 2184   0.0000       6.627327       180.3387 
 2185   0.0000       6.631916       180.4636 
 2186   0.0000       6.632373       180.4760 
 2187   0.0000       6.633413       180.5043 
 2188   0.0000       6.636622       180.5917 
 2189   0.0000       6.637561       180.6172 
 2190   0.0000       6.641402       180.7217 
 2191   0.0000       6.643535       180.7798 
 2192   0.0000       6.646985       180.8737 
 2193   0.0000       6.649050       180.9298 
 2194   0.0000       6.650300       180.9639 
 2195   0.0000       6.650916       180.9806 
 2196   0.0000       6.652906       181.0348 
 2197   0.0000       6.653741       181.0575 
 2198   0.0000       6.657266       181.1534 
 2199   0.0000       6.660492       181.2412 
 2200   0.0000       6.661881       181.2790 
 2201   0.0000       6.666325       181.3999 
 2202   0.0000       6.667244       181.4249 
 2203   0.0000       6.668014       181.4459 
 2204   0.0000       6.670325       181.5088 
 2205   0.0000       6.673247       181.5883 
 2206   0.0000       6.674968       181.6351 
 2207   0.0000       6.677001       181.6904 
 2208   0.0000       6.678903       181.7422 
 2209   0.0000       6.682831       181.8491 
 2210   0.0000       6.684431       181.8926 
 2211   0.0000       6.686773       181.9563 
 2212   0.0000       6.689360       182.0267 
 2213   0.0000       6.693558       182.1410 
 2214   0.0000       6.695978       182.2068 
 2215   0.0000       6.700664       182.3343 
 2216   0.0000       6.702020       182.3712 
 2217   0.0000       6.704159       182.4295 
 2218   0.0000       6.705249       182.4591 
 2219   0.0000       6.708756       182.5545 
 2220   0.0000       6.711276       182.6231 
 2221   0.0000       6.713043       182.6712 
 2222   0.0000       6.714514       182.7112 
 2223   0.0000       6.717067       182.7807 
 2224   0.0000       6.720142       182.8644 
 2225   0.0000       6.722364       182.9248 
 2226   0.0000       6.725542       183.0113 
 2227   0.0000       6.726267       183.0310 
 2228   0.0000       6.730350       183.1421 
 2229   0.0000       6.731347       183.1693 
 2230   0.0000       6.733697       183.2332 
 2231   0.0000       6.736206       183.3015 
 2232   0.0000       6.737965       183.3493 
 2233   0.0000       6.739056       183.3790 
 2234   0.0000       6.742036       183.4601 
 2235   0.0000       6.745254       183.5477 
 2236   0.0000       6.746895       183.5923 
 2237   0.0000       6.748696       183.6414 
 2238   0.0000       6.749910       183.6744 
 2239   0.0000       6.750454       183.6892 
 2240   0.0000       6.754624       183.8027 
 2241   0.0000       6.756361       183.8499 
 2242   0.0000       6.758591       183.9106 
 2243   0.0000       6.759312       183.9302 
 2244   0.0000       6.759843       183.9447 
 2245   0.0000       6.764386       184.0683 
 2246   0.0000       6.767920       184.1645 
 2247   0.0000       6.769748       184.2142 
 2248   0.0000       6.771477       184.2612 
 2249   0.0000       6.772505       184.2892 
 2250   0.0000       6.776704       184.4035 
 2251   0.0000       6.778104       184.4416 
 2252   0.0000       6.781718       184.5399 
 2253   0.0000       6.786229       184.6627 
 2254   0.0000       6.789806       184.7600 
 2255   0.0000       6.790086       184.7676 
 2256   0.0000       6.792725       184.8395 
 2257   0.0000       6.794879       184.8980 
 2258   0.0000       6.796852       184.9518 
 2259   0.0000       6.800305       185.0457 
 2260   0.0000       6.801013       185.0650 
 2261   0.0000       6.802985       185.1186 
 2262   0.0000       6.805145       185.1774 
 2263   0.0000       6.807302       185.2361 
 2264   0.0000       6.809069       185.2842 
 2265   0.0000       6.809866       185.3059 
 2266   0.0000       6.813342       185.4005 
 2267   0.0000       6.819602       185.5708 
 2268   0.0000       6.823012       185.6636 
 2269   0.0000       6.823320       185.6720 
 2270   0.0000       6.824728       185.7103 
 2271   0.0000       6.827992       185.7991 
 2272   0.0000       6.831842       185.9039 
 2273   0.0000       6.833507       185.9492 
 2274   0.0000       6.835304       185.9981 
 2275   0.0000       6.840503       186.1395 
 2276   0.0000       6.844803       186.2566 
 2277   0.0000       6.844999       186.2619 
 2278   0.0000       6.847949       186.3422 
 2279   0.0000       6.848637       186.3609 
 2280   0.0000       6.850144       186.4019 
 2281   0.0000       6.852448       186.4646 
 2282   0.0000       6.856160       186.5656 
 2283   0.0000       6.859244       186.6495 
 2284   0.0000       6.860066       186.6719 
 2285   0.0000       6.863143       186.7556 
 2286   0.0000       6.865128       186.8096 
 2287   0.0000       6.867942       186.8862 
 2288   0.0000       6.870897       186.9666 
 2289   0.0000       6.872574       187.0123 
 2290   0.0000       6.877075       187.1347 
 2291   0.0000       6.881752       187.2620 
 2292   0.0000       6.882888       187.2929 
 2293   0.0000       6.886674       187.3959 
 2294   0.0000       6.893086       187.5704 
 2295   0.0000       6.897413       187.6881 
 2296   0.0000       6.900990       187.7855 
 2297   0.0000       6.904276       187.8749 
 2298   0.0000       6.905109       187.8976 
 2299   0.0000       6.906513       187.9358 
 2300   0.0000       6.911484       188.0710 
 2301   0.0000       6.912488       188.0984 
 2302   0.0000       6.923171       188.3891 
 2303   0.0000       6.928937       188.5460 
 2304   0.0000       6.933385       188.6670 
 2305   0.0000       6.934128       188.6872 
 2306   0.0000       6.937720       188.7850 
 2307   0.0000       6.938399       188.8034 
 2308   0.0000       6.940068       188.8489 
 2309   0.0000       6.941679       188.8927 
 2310   0.0000       6.948806       189.0866 
 2311   0.0000       6.949497       189.1054 
 2312   0.0000       6.951384       189.1568 
 2313   0.0000       6.959270       189.3714 
 2314   0.0000       6.963412       189.4841 
 2315   0.0000       6.966361       189.5643 
 2316   0.0000       6.973880       189.7689 
 2317   0.0000       6.976902       189.8512 
 2318   0.0000       6.986982       190.1254 
 2319   0.0000       6.990218       190.2135 
 2320   0.0000       6.993553       190.3043 
 2321   0.0000       6.998193       190.4305 
 2322   0.0000       7.002825       190.5565 
 2323   0.0000       7.010613       190.7685 
 2324   0.0000       7.022740       191.0985 
 2325   0.0000       7.026069       191.1891 
 2326   0.0000       7.029346       191.2782 
 2327   0.0000       7.034071       191.4068 
 2328   0.0000       7.039667       191.5591 
 2329   0.0000       7.040069       191.5700 
 2330   0.0000       7.049952       191.8389 
 2331   0.0000       7.062442       192.1788 
 2332   0.0000       7.067185       192.3079 
 2333   0.0000       7.072584       192.4548 
 2334   0.0000       7.074607       192.5099 
 2335   0.0000       7.075547       192.5354 
 2336   0.0000       7.081960       192.7099 
 2337   0.0000       7.087803       192.8689 
 2338   0.0000       7.091001       192.9560 
 2339   0.0000       7.102853       193.2785 
 2340   0.0000       7.105432       193.3486 
 2341   0.0000       7.113744       193.5748 
 2342   0.0000       7.132345       194.0810 
 2343   0.0000       7.138308       194.2432 
 2344   0.0000       7.149110       194.5372 
 2345   0.0000       7.151918       194.6136 
 2346   0.0000       7.168487       195.0645 
 2347   0.0000       7.175816       195.2639 
 2348   0.0000       7.176996       195.2960 
 2349   0.0000       7.182958       195.4582 
 2350   0.0000       7.202801       195.9982 
 2351   0.0000       7.213853       196.2989 
 2352   0.0000       7.219575       196.4546 
 2353   0.0000       7.225810       196.6243 
 2354   0.0000       7.236769       196.9225 
 2355   0.0000       7.237317       196.9374 
 2356   0.0000       7.238150       196.9601 
 2357   0.0000       7.240712       197.0298 
 2358   0.0000       7.244479       197.1323 
 2359   0.0000       7.252962       197.3631 
 2360   0.0000       7.261069       197.5837 
 2361   0.0000       7.267837       197.7679 
 2362   0.0000       7.270519       197.8409 
 2363   0.0000       7.277986       198.0441 
 2364   0.0000       7.279358       198.0814 
 2365   0.0000       7.287139       198.2931 
 2366   0.0000       7.289293       198.3517 
 2367   0.0000       7.306767       198.8272 
 2368   0.0000       7.313025       198.9975 
 2369   0.0000       7.318614       199.1496 
 2370   0.0000       7.321611       199.2312 
 2371   0.0000       7.324068       199.2980 
 2372   0.0000       7.329442       199.4443 
 2373   0.0000       7.339803       199.7262 
 2374   0.0000       7.343364       199.8231 
 2375   0.0000       7.350069       200.0056 
 2376   0.0000       7.355255       200.1467 
 2377   0.0000       7.360856       200.2991 
 2378   0.0000       7.361938       200.3285 
 2379   0.0000       7.362680       200.3487 
 2380   0.0000       7.372833       200.6250 
 2381   0.0000       7.376676       200.7296 
 2382   0.0000       7.382611       200.8911 
 2383   0.0000       7.385433       200.9679 
 2384   0.0000       7.392226       201.1527 
 2385   0.0000       7.396025       201.2561 
 2386   0.0000       7.400775       201.3853 
 2387   0.0000       7.407105       201.5576 
 2388   0.0000       7.411660       201.6815 
 2389   0.0000       7.412635       201.7080 
 2390   0.0000       7.420442       201.9205 
 2391   0.0000       7.427685       202.1176 
 2392   0.0000       7.431033       202.2087 
 2393   0.0000       7.432649       202.2527 
 2394   0.0000       7.445260       202.5958 
 2395   0.0000       7.450410       202.7360 
 2396   0.0000       7.458039       202.9435 
 2397   0.0000       7.464678       203.1242 
 2398   0.0000       7.468010       203.2149 
 2399   0.0000       7.479196       203.5193 
 2400   0.0000       7.482065       203.5973 
 2401   0.0000       7.484292       203.6579 
 2402   0.0000       7.493072       203.8969 
 2403   0.0000       7.503371       204.1771 
 2404   0.0000       7.504873       204.2180 
 2405   0.0000       7.508146       204.3070 
 2406   0.0000       7.509398       204.3411 
 2407   0.0000       7.518967       204.6015 
 2408   0.0000       7.524002       204.7385 
 2409   0.0000       7.525159       204.7700 
 2410   0.0000       7.532685       204.9748 
 2411   0.0000       7.534757       205.0312 
 2412   0.0000       7.545642       205.3274 
 2413   0.0000       7.566415       205.8926 
 2414   0.0000       7.570149       205.9942 
 2415   0.0000       7.585286       206.4061 
 2416   0.0000       7.619712       207.3429 
 2417   0.0000       7.625114       207.4899 
 2418   0.0000       7.627172       207.5459 
 2419   0.0000       7.650676       208.1855 
 2420   0.0000       7.683754       209.0856 
 2421   0.0000       7.697383       209.4564 
 2422   0.0000       7.720970       210.0983 
 2423   0.0000       7.741732       210.6632 
 2424   0.0000       7.910808       215.2640 
 2425   0.0000       7.924381       215.6334 
 2426   0.0000       8.042115       218.8371 
 2427   0.0000       8.097217       220.3365 
 2428   0.0000       8.100665       220.4303 
 2429   0.0000       8.115764       220.8412 
 2430   0.0000       8.116792       220.8691 
 2431   0.0000       8.123843       221.0610 
 2432   0.0000       8.125030       221.0933 
 2433   0.0000       8.134625       221.3544 
 2434   0.0000       8.140906       221.5253 
 2435   0.0000       8.158305       221.9988 
 2436   0.0000       8.162364       222.1092 
 2437   0.0000       8.170727       222.3368 
 2438   0.0000       8.189089       222.8364 
 2439   0.0000       8.200383       223.1438 
 2440   0.0000       8.222032       223.7329 
 2441   0.0000       8.223926       223.7844 
 2442   0.0000       8.225268       223.8209 
 2443   0.0000       8.234438       224.0705 
 2444   0.0000       8.243444       224.3155 
 2445   0.0000       8.272709       225.1119 
 2446   0.0000       8.276929       225.2267 
 2447   0.0000       8.335280       226.8145 
 2448   0.0000       8.357044       227.4067 
 2449   0.0000       8.398535       228.5357 
 2450   0.0000       8.403140       228.6611 
 2451   0.0000       8.419902       229.1172 
 2452   0.0000       8.453137       230.0215 
 2453   0.0000       8.591103       233.7758 
 2454   0.0000      12.827219       349.0464 
 2455   0.0000      12.968119       352.8805 
 2456   0.0000      12.981331       353.2400 
 2457   0.0000      13.135343       357.4309 
 2458   0.0000      13.162880       358.1802 
 2459   0.0000      13.322307       362.5184 
 2460   0.0000      13.334905       362.8612 
 2461   0.0000      13.341027       363.0278 
 2462   0.0000      13.502721       367.4277 
 2463   0.0000      13.523622       367.9965 
 2464   0.0000      13.630748       370.9115 
 2465   0.0000      13.732518       373.6808 
 2466   0.0000      13.815833       375.9479 
 2467   0.0000      13.854700       377.0056 
 2468   0.0000      13.903679       378.3383 
 2469   0.0000      13.981550       380.4573 
 2470   0.0000      13.993977       380.7955 
 2471   0.0000      14.040668       382.0660 
 2472   0.0000      14.156933       385.2297 
 2473   0.0000      14.185065       385.9953 
 2474   0.0000      14.320987       389.6939 
 2475   0.0000      14.362921       390.8350 
 2476   0.0000      14.429015       392.6334 
 2477   0.0000      14.530913       395.4062 
 2478   0.0000      14.736213       400.9927 
 2479   0.0000      14.777999       402.1298 
 2480   0.0000      15.004076       408.2817 
 2481   0.0000      15.126673       411.6177 
 2482   0.0000      15.169035       412.7704 
 2483   0.0000      15.298922       416.3048 
 2484   0.0000      15.955205       434.1632 
 2485   0.0000      16.686571       454.0647 
 2486   0.0000      16.775529       456.4854 
 2487   0.0000      17.320395       471.3119 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.306492
   1 H :    0.202987
   2 H :    0.267229
   3 C :   -0.254976
   4 H :    0.169876
   5 H :    0.095355
   6 C :   -0.002309
   7 H :    0.090248
   8 H :    0.136780
   9 C :   -0.398346
  10 H :    0.205961
  11 H :    0.156244
  12 O :   -0.480871
  13 H :    0.262397
  14 O :   -0.463407
  15 H :    0.293928
  16 O :   -0.490969
  17 H :    0.224747
  18 H :    0.244495
  19 O :   -0.489626
  20 H :    0.265310
  21 H :    0.234102
  22 O :   -0.445054
  23 H :    0.197530
  24 H :    0.218312
  25 O :   -0.597316
  26 H :    0.268072
  27 H :    0.342287
  28 O :   -0.551721
  29 H :    0.314284
  30 H :    0.254513
  31 O :   -0.574073
  32 H :    0.301200
  33 H :    0.297873
  34 O :   -0.535964
  35 H :    0.282459
  36 H :    0.240145
  37 O :   -0.542738
  38 H :    0.244129
  39 H :    0.292210
  40 O :   -0.588555
  41 H :    0.329780
  42 H :    0.296524
  43 O :   -0.629084
  44 H :    0.263928
  45 H :    0.371355
  46 O :   -0.571184
  47 H :    0.315478
  48 H :    0.236322
  49 O :   -0.427123
  50 H :    0.171640
  51 H :    0.270629
  52 O :   -0.671485
  53 H :    0.357878
  54 H :    0.303197
  55 O :   -0.578448
  56 H :    0.237135
  57 H :    0.324375
  58 O :   -0.708506
  59 H :    0.354879
  60 H :    0.330071
  61 O :   -0.551998
  62 H :    0.276265
  63 H :    0.318824
  64 O :   -0.706329
  65 H :    0.311370
  66 H :    0.337950
  67 O :   -0.677207
  68 H :    0.397779
  69 H :    0.271167
  70 O :   -0.577093
  71 H :    0.351990
  72 H :    0.228004
  73 O :   -0.603939
  74 H :    0.297900
  75 H :    0.296109
  76 O :   -0.608072
  77 H :    0.311565
  78 H :    0.312795
  79 O :   -0.536744
  80 H :    0.292147
  81 H :    0.282945
  82 O :   -0.553358
  83 H :    0.266709
  84 H :    0.282260
  85 O :   -0.429618
  86 H :    0.240251
  87 H :    0.207975
  88 O :   -0.471471
  89 H :    0.245053
  90 H :    0.229634
  91 O :   -0.577766
  92 H :    0.296189
  93 H :    0.304457
  94 O :   -0.617506
  95 H :    0.271149
  96 H :    0.326083
  97 O :   -0.657743
  98 H :    0.332738
  99 H :    0.321919
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.611994
   1 H :    0.149768
   2 H :    0.136854
   3 C :   -0.407064
   4 H :    0.132428
   5 H :    0.167943
   6 C :   -0.413368
   7 H :    0.214866
   8 H :    0.163626
   9 C :   -0.606960
  10 H :    0.168476
  11 H :    0.177238
  12 O :    0.338397
  13 H :   -0.130645
  14 O :    0.244785
  15 H :   -0.053677
  16 O :    0.291425
  17 H :   -0.138965
  18 H :   -0.160391
  19 O :    0.328159
  20 H :   -0.158519
  21 H :   -0.080520
  22 O :    0.306463
  23 H :   -0.171642
  24 H :   -0.112930
  25 O :    0.198681
  26 H :   -0.098914
  27 H :   -0.032361
  28 O :    0.271748
  29 H :   -0.035074
  30 H :   -0.165544
  31 O :    0.257140
  32 H :   -0.114144
  33 H :   -0.071668
  34 O :    0.228338
  35 H :   -0.158322
  36 H :   -0.112821
  37 O :    0.228377
  38 H :   -0.170899
  39 H :   -0.042585
  40 O :    0.226232
  41 H :   -0.010048
  42 H :   -0.097417
  43 O :    0.169748
  44 H :   -0.094268
  45 H :   -0.124695
  46 O :    0.207644
  47 H :   -0.105851
  48 H :   -0.147151
  49 O :    0.334987
  50 H :   -0.216883
  51 H :   -0.100204
  52 O :    0.207018
  53 H :   -0.083153
  54 H :   -0.157174
  55 O :    0.181237
  56 H :   -0.138465
  57 H :   -0.091520
  58 O :    0.056519
  59 H :   -0.096899
  60 H :   -0.023398
  61 O :    0.250495
  62 H :   -0.052314
  63 H :   -0.091962
  64 O :    0.241959
  65 H :   -0.178891
  66 H :   -0.039843
  67 O :    0.144440
  68 H :    0.019570
  69 H :   -0.170259
  70 O :    0.233287
  71 H :   -0.105163
  72 H :   -0.166017
  73 O :    0.272850
  74 H :   -0.194859
  75 H :   -0.099188
  76 O :    0.213602
  77 H :   -0.092419
  78 H :   -0.055612
  79 O :    0.293735
  80 H :   -0.152199
  81 H :   -0.071531
  82 O :    0.195511
  83 H :   -0.111016
  84 H :   -0.087049
  85 O :    0.300969
  86 H :   -0.141568
  87 H :   -0.132468
  88 O :    0.230658
  89 H :   -0.168271
  90 H :   -0.089485
  91 O :    0.229810
  92 H :   -0.060735
  93 H :   -0.068876
  94 O :    0.235580
  95 H :   -0.205803
  96 H :   -0.115045
  97 O :    0.198617
  98 H :   -0.067127
  99 H :   -0.195346
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.589178  s :     2.589178
      pz      :     0.850623  p :     2.543436
      px      :     0.778951
      py      :     0.913862
      dz2     :     0.141326  d :     1.021394
      dxz     :     0.204432
      dyz     :     0.235737
      dx2y2   :     0.222624
      dxy     :     0.217274
      f0      :     0.046207  f :     0.457986
      f+1     :     0.076223
      f-1     :     0.038843
      f+2     :     0.075233
      f-2     :     0.076835
      f+3     :     0.066346
      f-3     :     0.078299
  1 H s       :     0.674337  s :     0.674337
      pz      :     0.046604  p :     0.148216
      px      :     0.056891
      py      :     0.044720
      dz2     :     0.004441  d :     0.027679
      dxz     :     0.007499
      dyz     :     0.004346
      dx2y2   :     0.005810
      dxy     :     0.005583
  2 H s       :     0.679400  s :     0.679400
      pz      :     0.066086  p :     0.154237
      px      :     0.031525
      py      :     0.056625
      dz2     :     0.009171  d :     0.029510
      dxz     :     0.006086
      dyz     :     0.008813
      dx2y2   :     0.003616
      dxy     :     0.001824
  3 C s       :     2.562913  s :     2.562913
      pz      :     0.865061  p :     2.597301
      px      :     0.876426
      py      :     0.855813
      dz2     :     0.127781  d :     0.885337
      dxz     :     0.177283
      dyz     :     0.205298
      dx2y2   :     0.197863
      dxy     :     0.177111
      f0      :     0.033416  f :     0.361514
      f+1     :     0.052894
      f-1     :     0.046230
      f+2     :     0.054106
      f-2     :     0.054397
      f+3     :     0.050401
      f-3     :     0.070070
  4 H s       :     0.655827  s :     0.655827
      pz      :     0.056704  p :     0.176081
      px      :     0.064351
      py      :     0.055025
      dz2     :     0.007010  d :     0.035664
      dxz     :     0.008801
      dyz     :     0.004638
      dx2y2   :     0.008154
      dxy     :     0.007062
  5 H s       :     0.650128  s :     0.650128
      pz      :     0.063013  p :     0.153433
      px      :     0.038638
      py      :     0.051782
      dz2     :     0.008079  d :     0.028497
      dxz     :     0.006931
      dyz     :     0.007832
      dx2y2   :     0.003559
      dxy     :     0.002096
  6 C s       :     2.576286  s :     2.576286
      pz      :     0.895539  p :     2.581818
      px      :     0.852192
      py      :     0.834087
      dz2     :     0.188235  d :     0.877497
      dxz     :     0.240827
      dyz     :     0.153984
      dx2y2   :     0.156854
      dxy     :     0.137596
      f0      :     0.057401  f :     0.377767
      f+1     :     0.098321
      f-1     :     0.034117
      f+2     :     0.055288
      f-2     :     0.057392
      f+3     :     0.036461
      f-3     :     0.038788
  7 H s       :     0.633010  s :     0.633010
      pz      :     0.032267  p :     0.127788
      px      :     0.035924
      py      :     0.059597
      dz2     :     0.002727  d :     0.024336
      dxz     :     0.001521
      dyz     :     0.006720
      dx2y2   :     0.006535
      dxy     :     0.006833
  8 H s       :     0.657746  s :     0.657746
      pz      :     0.050929  p :     0.149886
      px      :     0.054038
      py      :     0.044919
      dz2     :     0.006049  d :     0.028742
      dxz     :     0.006852
      dyz     :     0.004718
      dx2y2   :     0.006147
      dxy     :     0.004976
  9 C s       :     2.585324  s :     2.585324
      pz      :     0.851217  p :     2.497103
      px      :     0.773072
      py      :     0.872814
      dz2     :     0.233856  d :     1.032812
      dxz     :     0.265916
      dyz     :     0.179614
      dx2y2   :     0.240014
      dxy     :     0.113412
      f0      :     0.086503  f :     0.491721
      f+1     :     0.100247
      f-1     :     0.045148
      f+2     :     0.080601
      f-2     :     0.092715
      f+3     :     0.036830
      f-3     :     0.049677
 10 H s       :     0.674306  s :     0.674306
      pz      :     0.035047  p :     0.132835
      px      :     0.027614
      py      :     0.070175
      dz2     :     0.002701  d :     0.024383
      dxz     :     0.000757
      dyz     :     0.007842
      dx2y2   :     0.007533
      dxy     :     0.005550
 11 H s       :     0.658041  s :     0.658041
      pz      :     0.039568  p :     0.138091
      px      :     0.059720
      py      :     0.038803
      dz2     :     0.004212  d :     0.026631
      dxz     :     0.007668
      dyz     :     0.002160
      dx2y2   :     0.006534
      dxy     :     0.006057
 12 O s       :     3.104191  s :     3.104191
      pz      :     1.259898  p :     4.177328
      px      :     1.406942
      py      :     1.510488
      dz2     :     0.088827  d :     0.308750
      dxz     :     0.075427
      dyz     :     0.038381
      dx2y2   :     0.053314
      dxy     :     0.052801
      f0      :     0.007493  f :     0.071334
      f+1     :     0.023966
      f-1     :     0.002333
      f+2     :     0.011718
      f-2     :     0.010897
      f+3     :     0.009132
      f-3     :     0.005795
 13 H s       :     0.579596  s :     0.579596
      pz      :     0.198885  p :     0.441932
      px      :     0.127755
      py      :     0.115292
      dz2     :     0.031818  d :     0.109118
      dxz     :     0.031492
      dyz     :     0.030505
      dx2y2   :     0.006517
      dxy     :     0.008786
 14 O s       :     3.145019  s :     3.145019
      pz      :     1.296126  p :     4.260670
      px      :     1.428108
      py      :     1.536436
      dz2     :     0.075101  d :     0.287648
      dxz     :     0.067416
      dyz     :     0.043611
      dx2y2   :     0.047704
      dxy     :     0.053816
      f0      :     0.005257  f :     0.061878
      f+1     :     0.016905
      f-1     :     0.004545
      f+2     :     0.008254
      f-2     :     0.011870
      f+3     :     0.006620
      f-3     :     0.008427
 15 H s       :     0.557166  s :     0.557166
      pz      :     0.207813  p :     0.405189
      px      :     0.086943
      py      :     0.110432
      dz2     :     0.030125  d :     0.091322
      dxz     :     0.024290
      dyz     :     0.027915
      dx2y2   :     0.004865
      dxy     :     0.004126
 16 O s       :     3.157583  s :     3.157583
      pz      :     1.348810  p :     4.420229
      px      :     1.577697
      py      :     1.493721
      dz2     :     0.028715  d :     0.111192
      dxz     :     0.031519
      dyz     :     0.020581
      dx2y2   :     0.021030
      dxy     :     0.009346
      f0      :     0.005105  f :     0.019572
      f+1     :     0.004687
      f-1     :     0.000930
      f+2     :     0.002736
      f-2     :     0.002763
      f+3     :     0.002422
      f-3     :     0.000929
 17 H s       :     0.620894  s :     0.620894
      pz      :     0.180181  p :     0.415538
      px      :     0.134821
      py      :     0.100536
      dz2     :     0.031640  d :     0.102534
      dxz     :     0.032598
      dyz     :     0.029917
      dx2y2   :     0.004768
      dxy     :     0.003610
 18 H s       :     0.624029  s :     0.624029
      pz      :     0.102781  p :     0.429890
      px      :     0.131127
      py      :     0.195981
      dz2     :     0.019810  d :     0.106472
      dxz     :     0.010908
      dyz     :     0.021608
      dx2y2   :     0.027388
      dxy     :     0.026759
 19 O s       :     3.151129  s :     3.151129
      pz      :     1.488626  p :     4.379973
      px      :     1.377699
      py      :     1.513648
      dz2     :     0.020851  d :     0.119606
      dxz     :     0.026022
      dyz     :     0.020625
      dx2y2   :     0.017352
      dxy     :     0.034757
      f0      :     0.002180  f :     0.021132
      f+1     :     0.003272
      f-1     :     0.001796
      f+2     :     0.000888
      f-2     :     0.005313
      f+3     :     0.003214
      f-3     :     0.004469
 20 H s       :     0.626140  s :     0.626140
      pz      :     0.112984  p :     0.421564
      px      :     0.149551
      py      :     0.159029
      dz2     :     0.012237  d :     0.110815
      dxz     :     0.020221
      dyz     :     0.016979
      dx2y2   :     0.033948
      dxy     :     0.027431
 21 H s       :     0.616591  s :     0.616591
      pz      :     0.128938  p :     0.364307
      px      :     0.112448
      py      :     0.122920
      dz2     :     0.024749  d :     0.099622
      dxz     :     0.019174
      dyz     :     0.017912
      dx2y2   :     0.017618
      dxy     :     0.020169
 22 O s       :     3.155359  s :     3.155359
      pz      :     1.439480  p :     4.410358
      px      :     1.446616
      py      :     1.524262
      dz2     :     0.018737  d :     0.106068
      dxz     :     0.016960
      dyz     :     0.023906
      dx2y2   :     0.024544
      dxy     :     0.021921
      f0      :     0.001914  f :     0.021752
      f+1     :     0.003489
      f-1     :     0.004459
      f+2     :     0.003441
      f-2     :     0.001957
      f+3     :     0.001538
      f-3     :     0.004955
 23 H s       :     0.631431  s :     0.631431
      pz      :     0.107129  p :     0.425851
      px      :     0.193745
      py      :     0.124976
      dz2     :     0.012046  d :     0.114360
      dxz     :     0.028181
      dyz     :     0.007463
      dx2y2   :     0.034863
      dxy     :     0.031807
 24 H s       :     0.614658  s :     0.614658
      pz      :     0.159227  p :     0.397634
      px      :     0.100292
      py      :     0.138116
      dz2     :     0.033743  d :     0.100638
      dxz     :     0.022645
      dyz     :     0.024015
      dx2y2   :     0.009167
      dxy     :     0.011069
 25 O s       :     3.226992  s :     3.226992
      pz      :     1.527233  p :     4.421547
      px      :     1.360929
      py      :     1.533385
      dz2     :     0.029017  d :     0.128255
      dxz     :     0.023102
      dyz     :     0.025490
      dx2y2   :     0.039479
      dxy     :     0.011168
      f0      :     0.002832  f :     0.024525
      f+1     :     0.004352
      f-1     :     0.002977
      f+2     :     0.005449
      f-2     :     0.002319
      f+3     :     0.004833
      f-3     :     0.001763
 26 H s       :     0.593257  s :     0.593257
      pz      :     0.166609  p :     0.410281
      px      :     0.101144
      py      :     0.142528
      dz2     :     0.024933  d :     0.095375
      dxz     :     0.014065
      dyz     :     0.024708
      dx2y2   :     0.019082
      dxy     :     0.012587
 27 H s       :     0.596706  s :     0.596706
      pz      :     0.092543  p :     0.348611
      px      :     0.165286
      py      :     0.090783
      dz2     :     0.008066  d :     0.087044
      dxz     :     0.027997
      dyz     :     0.000629
      dx2y2   :     0.022924
      dxy     :     0.027428
 28 O s       :     3.182276  s :     3.182276
      pz      :     1.607127  p :     4.393501
      px      :     1.446466
      py      :     1.339908
      dz2     :     0.019229  d :     0.128994
      dxz     :     0.036629
      dyz     :     0.010311
      dx2y2   :     0.038764
      dxy     :     0.024060
      f0      :     0.001565  f :     0.023482
      f+1     :     0.003799
      f-1     :     0.002733
      f+2     :     0.001877
      f-2     :     0.001306
      f+3     :     0.004775
      f-3     :     0.007426
 29 H s       :     0.588840  s :     0.588840
      pz      :     0.098825  p :     0.355987
      px      :     0.085831
      py      :     0.171331
      dz2     :     0.008783  d :     0.090247
      dxz     :     0.001693
      dyz     :     0.029104
      dx2y2   :     0.021979
      dxy     :     0.028689
 30 H s       :     0.601336  s :     0.601336
      pz      :     0.115754  p :     0.460422
      px      :     0.241711
      py      :     0.102956
      dz2     :     0.009751  d :     0.103787
      dxz     :     0.032517
      dyz     :     0.006461
      dx2y2   :     0.031200
      dxy     :     0.023858
 31 O s       :     3.177920  s :     3.177920
      pz      :     1.349538  p :     4.427716
      px      :     1.464221
      py      :     1.613957
      dz2     :     0.031465  d :     0.116458
      dxz     :     0.029631
      dyz     :     0.016136
      dx2y2   :     0.013402
      dxy     :     0.025825
      f0      :     0.004277  f :     0.020766
      f+1     :     0.004947
      f-1     :     0.001568
      f+2     :     0.003078
      f-2     :     0.002079
      f+3     :     0.000449
      f-3     :     0.004368
 32 H s       :     0.604558  s :     0.604558
      pz      :     0.130972  p :     0.411656
      px      :     0.165041
      py      :     0.115642
      dz2     :     0.020882  d :     0.097930
      dxz     :     0.021844
      dyz     :     0.011221
      dx2y2   :     0.021614
      dxy     :     0.022369
 33 H s       :     0.614759  s :     0.614759
      pz      :     0.156681  p :     0.360332
      px      :     0.095997
      py      :     0.107655
      dz2     :     0.030922  d :     0.096577
      dxz     :     0.028477
      dyz     :     0.029774
      dx2y2   :     0.003102
      dxy     :     0.004302
 34 O s       :     3.200151  s :     3.200151
      pz      :     1.388485  p :     4.471081
      px      :     1.510463
      py      :     1.572133
      dz2     :     0.010223  d :     0.082584
      dxz     :     0.028868
      dyz     :     0.021826
      dx2y2   :     0.014586
      dxy     :     0.007080
      f0      :     0.002161  f :     0.017846
      f+1     :     0.001735
      f-1     :     0.003292
      f+2     :     0.005244
      f-2     :     0.002427
      f+3     :     0.002575
      f-3     :     0.000412
 35 H s       :     0.614884  s :     0.614884
      pz      :     0.127047  p :     0.444012
      px      :     0.209353
      py      :     0.107612
      dz2     :     0.020748  d :     0.099426
      dxz     :     0.024328
      dyz     :     0.010601
      dx2y2   :     0.020550
      dxy     :     0.023199
 36 H s       :     0.627914  s :     0.627914
      pz      :     0.145483  p :     0.387913
      px      :     0.105474
      py      :     0.136957
      dz2     :     0.027657  d :     0.096994
      dxz     :     0.022913
      dyz     :     0.024571
      dx2y2   :     0.011158
      dxy     :     0.010694
 37 O s       :     3.193606  s :     3.193606
      pz      :     1.381615  p :     4.463300
      px      :     1.526445
      py      :     1.555240
      dz2     :     0.027431  d :     0.096276
      dxz     :     0.027993
      dyz     :     0.017236
      dx2y2   :     0.005945
      dxy     :     0.017671
      f0      :     0.004156  f :     0.018441
      f+1     :     0.002352
      f-1     :     0.003268
      f+2     :     0.001784
      f-2     :     0.003717
      f+3     :     0.002304
      f-3     :     0.000858
 38 H s       :     0.621517  s :     0.621517
      pz      :     0.219798  p :     0.445844
      px      :     0.111870
      py      :     0.114176
      dz2     :     0.034571  d :     0.103538
      dxz     :     0.028742
      dyz     :     0.030376
      dx2y2   :     0.004229
      dxy     :     0.005620
 39 H s       :     0.615389  s :     0.615389
      pz      :     0.081337  p :     0.339246
      px      :     0.119923
      py      :     0.137986
      dz2     :     0.014874  d :     0.087949
      dxz     :     0.011761
      dyz     :     0.015420
      dx2y2   :     0.024119
      dxy     :     0.021776
 40 O s       :     3.209542  s :     3.209542
      pz      :     1.506339  p :     4.445177
      px      :     1.287635
      py      :     1.651203
      dz2     :     0.009190  d :     0.098720
      dxz     :     0.053554
      dyz     :     0.008072
      dx2y2   :     0.015225
      dxy     :     0.012679
      f0      :     0.002599  f :     0.020329
      f+1     :     0.004434
      f-1     :     0.000785
      f+2     :     0.005199
      f-2     :     0.004323
      f+3     :     0.000594
      f-3     :     0.002394
 41 H s       :     0.599970  s :     0.599970
      pz      :     0.117324  p :     0.325476
      px      :     0.110978
      py      :     0.097173
      dz2     :     0.017034  d :     0.084602
      dxz     :     0.024892
      dyz     :     0.009833
      dx2y2   :     0.013742
      dxy     :     0.019100
 42 H s       :     0.621450  s :     0.621450
      pz      :     0.124479  p :     0.376261
      px      :     0.122835
      py      :     0.128946
      dz2     :     0.015209  d :     0.099706
      dxz     :     0.025867
      dyz     :     0.011626
      dx2y2   :     0.023173
      dxy     :     0.023831
 43 O s       :     3.223251  s :     3.223251
      pz      :     1.457073  p :     4.495169
      px      :     1.429798
      py      :     1.608297
      dz2     :     0.023727  d :     0.093343
      dxz     :     0.013416
      dyz     :     0.013411
      dx2y2   :     0.012183
      dxy     :     0.030606
      f0      :     0.002788  f :     0.018489
      f+1     :     0.003261
      f-1     :     0.003587
      f+2     :     0.000350
      f-2     :     0.003293
      f+3     :     0.001369
      f-3     :     0.003841
 44 H s       :     0.625223  s :     0.625223
      pz      :     0.162069  p :     0.370701
      px      :     0.090990
      py      :     0.117642
      dz2     :     0.034331  d :     0.098344
      dxz     :     0.022250
      dyz     :     0.028067
      dx2y2   :     0.006738
      dxy     :     0.006958
 45 H s       :     0.587891  s :     0.587891
      pz      :     0.081256  p :     0.450570
      px      :     0.227169
      py      :     0.142145
      dz2     :     0.010207  d :     0.086234
      dxz     :     0.018413
      dyz     :     0.005415
      dx2y2   :     0.025155
      dxy     :     0.027045
 46 O s       :     3.211457  s :     3.211457
      pz      :     1.511300  p :     4.495455
      px      :     1.321940
      py      :     1.662215
      dz2     :     0.014828  d :     0.068527
      dxz     :     0.030265
      dyz     :     0.004090
      dx2y2   :     0.015147
      dxy     :     0.004197
      f0      :     0.002730  f :     0.016917
      f+1     :     0.006122
      f-1     :     0.000991
      f+2     :     0.002925
      f-2     :     0.000891
      f+3     :     0.002470
      f-3     :     0.000788
 47 H s       :     0.609819  s :     0.609819
      pz      :     0.200284  p :     0.405625
      px      :     0.094240
      py      :     0.111101
      dz2     :     0.028871  d :     0.090407
      dxz     :     0.021235
      dyz     :     0.021845
      dx2y2   :     0.009078
      dxy     :     0.009377
 48 H s       :     0.631408  s :     0.631408
      pz      :     0.123106  p :     0.410956
      px      :     0.163399
      py      :     0.124451
      dz2     :     0.010562  d :     0.104788
      dxz     :     0.033100
      dyz     :     0.004372
      dx2y2   :     0.023280
      dxy     :     0.033473
 49 O s       :     3.150664  s :     3.150664
      pz      :     1.509511  p :     4.380614
      px      :     1.403940
      py      :     1.467163
      dz2     :     0.019828  d :     0.112530
      dxz     :     0.031891
      dyz     :     0.018423
      dx2y2   :     0.013113
      dxy     :     0.029275
      f0      :     0.000812  f :     0.021205
      f+1     :     0.004008
      f-1     :     0.003672
      f+2     :     0.003275
      f-2     :     0.003303
      f+3     :     0.005061
      f-3     :     0.001073
 50 H s       :     0.619630  s :     0.619630
      pz      :     0.191375  p :     0.482184
      px      :     0.170090
      py      :     0.120719
      dz2     :     0.034821  d :     0.115069
      dxz     :     0.024414
      dyz     :     0.019413
      dx2y2   :     0.014993
      dxy     :     0.021428
 51 H s       :     0.610179  s :     0.610179
      pz      :     0.107133  p :     0.384953
      px      :     0.113093
      py      :     0.164727
      dz2     :     0.008408  d :     0.105072
      dxz     :     0.013159
      dyz     :     0.023613
      dx2y2   :     0.036161
      dxy     :     0.023730
 52 O s       :     3.195220  s :     3.195220
      pz      :     1.309709  p :     4.518608
      px      :     1.573889
      py      :     1.635010
      dz2     :     0.024022  d :     0.064286
      dxz     :     0.021620
      dyz     :     0.006277
      dx2y2   :     0.003279
      dxy     :     0.009088
      f0      :     0.004076  f :     0.014867
      f+1     :     0.003789
      f-1     :     0.000826
      f+2     :     0.001223
      f-2     :     0.002982
      f+3     :     0.000771
      f-3     :     0.001200
 53 H s       :     0.620853  s :     0.620853
      pz      :     0.156162  p :     0.367028
      px      :     0.105862
      py      :     0.105004
      dz2     :     0.029754  d :     0.095272
      dxz     :     0.030795
      dyz     :     0.030673
      dx2y2   :     0.001842
      dxy     :     0.002209
 54 H s       :     0.618313  s :     0.618313
      pz      :     0.108992  p :     0.435783
      px      :     0.182042
      py      :     0.144749
      dz2     :     0.022288  d :     0.103078
      dxz     :     0.020913
      dyz     :     0.015490
      dx2y2   :     0.023783
      dxy     :     0.020603
 55 O s       :     3.216187  s :     3.216187
      pz      :     1.485496  p :     4.518178
      px      :     1.482897
      py      :     1.549785
      dz2     :     0.003858  d :     0.068013
      dxz     :     0.016070
      dyz     :     0.023700
      dx2y2   :     0.020635
      dxy     :     0.003751
      f0      :     0.002119  f :     0.016385
      f+1     :     0.000489
      f-1     :     0.002419
      f+2     :     0.005527
      f-2     :     0.001090
      f+3     :     0.002821
      f-3     :     0.001919
 56 H s       :     0.638575  s :     0.638575
      pz      :     0.113443  p :     0.395919
      px      :     0.172261
      py      :     0.110215
      dz2     :     0.018309  d :     0.103972
      dxz     :     0.026673
      dyz     :     0.007906
      dx2y2   :     0.023636
      dxy     :     0.027448
 57 H s       :     0.600627  s :     0.600627
      pz      :     0.141245  p :     0.404234
      px      :     0.084242
      py      :     0.178747
      dz2     :     0.022840  d :     0.086659
      dxz     :     0.011722
      dyz     :     0.023576
      dx2y2   :     0.015300
      dxy     :     0.013222
 58 O s       :     3.263564  s :     3.263564
      pz      :     1.562956  p :     4.588869
      px      :     1.712010
      py      :     1.313902
      dz2     :     0.007019  d :     0.074515
      dxz     :     0.003911
      dyz     :     0.038864
      dx2y2   :     0.020265
      dxy     :     0.004455
      f0      :     0.002231  f :     0.016534
      f+1     :     0.000427
      f-1     :     0.004482
      f+2     :     0.004691
      f-2     :     0.001452
      f+3     :     0.001541
      f-3     :     0.001710
 59 H s       :     0.598031  s :     0.598031
      pz      :     0.139015  p :     0.407975
      px      :     0.101113
      py      :     0.167848
      dz2     :     0.013389  d :     0.090892
      dxz     :     0.006623
      dyz     :     0.028623
      dx2y2   :     0.017998
      dxy     :     0.024259
 60 H s       :     0.609115  s :     0.609115
      pz      :     0.133143  p :     0.330847
      px      :     0.101098
      py      :     0.096607
      dz2     :     0.019289  d :     0.083436
      dxz     :     0.014546
      dyz     :     0.022683
      dx2y2   :     0.012426
      dxy     :     0.014492
 61 O s       :     3.200006  s :     3.200006
      pz      :     1.608306  p :     4.429469
      px      :     1.341885
      py      :     1.479278
      dz2     :     0.012749  d :     0.100111
      dxz     :     0.018923
      dyz     :     0.013567
      dx2y2   :     0.032394
      dxy     :     0.022477
      f0      :     0.002353  f :     0.019919
      f+1     :     0.000781
      f-1     :     0.000714
      f+2     :     0.005130
      f-2     :     0.003619
      f+3     :     0.004499
      f-3     :     0.002822
 62 H s       :     0.613116  s :     0.613116
      pz      :     0.111493  p :     0.347582
      px      :     0.151863
      py      :     0.084226
      dz2     :     0.012254  d :     0.091616
      dxz     :     0.028975
      dyz     :     0.003616
      dx2y2   :     0.023045
      dxy     :     0.023727
 63 H s       :     0.619297  s :     0.619297
      pz      :     0.129921  p :     0.373090
      px      :     0.087210
      py      :     0.155959
      dz2     :     0.017835  d :     0.099574
      dxz     :     0.010204
      dyz     :     0.025516
      dx2y2   :     0.027063
      dxy     :     0.018955
 64 O s       :     3.196541  s :     3.196541
      pz      :     1.598220  p :     4.457099
      px      :     1.537948
      py      :     1.320930
      dz2     :     0.007856  d :     0.087508
      dxz     :     0.014596
      dyz     :     0.018689
      dx2y2   :     0.023781
      dxy     :     0.022586
      f0      :     0.001994  f :     0.016892
      f+1     :     0.000683
      f-1     :     0.000631
      f+2     :     0.002997
      f-2     :     0.004577
      f+3     :     0.002493
      f-3     :     0.003517
 65 H s       :     0.615617  s :     0.615617
      pz      :     0.130282  p :     0.460596
      px      :     0.114398
      py      :     0.215917
      dz2     :     0.012121  d :     0.102678
      dxz     :     0.003409
      dyz     :     0.033367
      dx2y2   :     0.021442
      dxy     :     0.032339
 66 H s       :     0.609836  s :     0.609836
      pz      :     0.118054  p :     0.342568
      px      :     0.134216
      py      :     0.090298
      dz2     :     0.015270  d :     0.087439
      dxz     :     0.016935
      dyz     :     0.014889
      dx2y2   :     0.022063
      dxy     :     0.018281
 67 O s       :     3.225639  s :     3.225639
      pz      :     1.420790  p :     4.540859
      px      :     1.415171
      py      :     1.704898
      dz2     :     0.026918  d :     0.074278
      dxz     :     0.020854
      dyz     :     0.002505
      dx2y2   :     0.020716
      dxy     :     0.003284
      f0      :     0.003271  f :     0.014784
      f+1     :     0.004316
      f-1     :     0.001242
      f+2     :     0.000736
      f-2     :     0.000956
      f+3     :     0.002530
      f-3     :     0.001734
 68 H s       :     0.594050  s :     0.594050
      pz      :     0.153227  p :     0.309679
      px      :     0.066020
      py      :     0.090432
      dz2     :     0.029833  d :     0.076700
      dxz     :     0.017955
      dyz     :     0.022236
      dx2y2   :     0.003275
      dxy     :     0.003401
 69 H s       :     0.631199  s :     0.631199
      pz      :     0.097316  p :     0.436759
      px      :     0.217970
      py      :     0.121473
      dz2     :     0.011488  d :     0.102301
      dxz     :     0.026952
      dyz     :     0.002043
      dx2y2   :     0.027134
      dxy     :     0.034684
 70 O s       :     3.198367  s :     3.198367
      pz      :     1.430531  p :     4.467370
      px      :     1.381553
      py      :     1.655285
      dz2     :     0.030618  d :     0.083644
      dxz     :     0.021009
      dyz     :     0.003627
      dx2y2   :     0.019967
      dxy     :     0.008423
      f0      :     0.003567  f :     0.017332
      f+1     :     0.004851
      f-1     :     0.001986
      f+2     :     0.000839
      f-2     :     0.001463
      f+3     :     0.001632
      f-3     :     0.002995
 71 H s       :     0.592670  s :     0.592670
      pz      :     0.236342  p :     0.425809
      px      :     0.084206
      py      :     0.105262
      dz2     :     0.032400  d :     0.086684
      dxz     :     0.020055
      dyz     :     0.025772
      dx2y2   :     0.004039
      dxy     :     0.004418
 72 H s       :     0.650154  s :     0.650154
      pz      :     0.098372  p :     0.407581
      px      :     0.172370
      py      :     0.136839
      dz2     :     0.010248  d :     0.108282
      dxz     :     0.028589
      dyz     :     0.003828
      dx2y2   :     0.030981
      dxy     :     0.034636
 73 O s       :     3.173199  s :     3.173199
      pz      :     1.471011  p :     4.446349
      px      :     1.394264
      py      :     1.581074
      dz2     :     0.026931  d :     0.090934
      dxz     :     0.019207
      dyz     :     0.015070
      dx2y2   :     0.015227
      dxy     :     0.014498
      f0      :     0.003697  f :     0.016668
      f+1     :     0.005195
      f-1     :     0.001513
      f+2     :     0.000710
      f-2     :     0.001049
      f+3     :     0.001870
      f-3     :     0.002635
 74 H s       :     0.614154  s :     0.614154
      pz      :     0.238436  p :     0.476784
      px      :     0.115361
      py      :     0.122987
      dz2     :     0.035764  d :     0.103921
      dxz     :     0.025309
      dyz     :     0.030671
      dx2y2   :     0.006274
      dxy     :     0.005903
 75 H s       :     0.625095  s :     0.625095
      pz      :     0.089042  p :     0.374742
      px      :     0.166384
      py      :     0.119317
      dz2     :     0.008322  d :     0.099351
      dxz     :     0.026063
      dyz     :     0.003950
      dx2y2   :     0.030134
      dxy     :     0.030883
 76 O s       :     3.202869  s :     3.202869
      pz      :     1.477805  p :     4.466605
      px      :     1.677985
      py      :     1.310814
      dz2     :     0.029826  d :     0.099599
      dxz     :     0.012211
      dyz     :     0.028910
      dx2y2   :     0.021348
      dxy     :     0.007304
      f0      :     0.002638  f :     0.017325
      f+1     :     0.001765
      f-1     :     0.005459
      f+2     :     0.002256
      f-2     :     0.001330
      f+3     :     0.001656
      f-3     :     0.002222
 77 H s       :     0.625321  s :     0.625321
      pz      :     0.097982  p :     0.369597
      px      :     0.114493
      py      :     0.157121
      dz2     :     0.008394  d :     0.097501
      dxz     :     0.001850
      dyz     :     0.030692
      dx2y2   :     0.023034
      dxy     :     0.033531
 78 H s       :     0.610150  s :     0.610150
      pz      :     0.154002  p :     0.352937
      px      :     0.109669
      py      :     0.089266
      dz2     :     0.029088  d :     0.092525
      dxz     :     0.021923
      dyz     :     0.021258
      dx2y2   :     0.009115
      dxy     :     0.011142
 79 O s       :     3.178317  s :     3.178317
      pz      :     1.506071  p :     4.430135
      px      :     1.569758
      py      :     1.354306
      dz2     :     0.020934  d :     0.078824
      dxz     :     0.016025
      dyz     :     0.018741
      dx2y2   :     0.014000
      dxy     :     0.009124
      f0      :     0.003859  f :     0.018989
      f+1     :     0.002287
      f-1     :     0.001959
      f+2     :     0.003989
      f-2     :     0.003499
      f+3     :     0.000286
      f-3     :     0.003111
 80 H s       :     0.634976  s :     0.634976
      pz      :     0.159673  p :     0.407471
      px      :     0.145853
      py      :     0.101946
      dz2     :     0.029886  d :     0.109752
      dxz     :     0.024227
      dyz     :     0.019117
      dx2y2   :     0.021903
      dxy     :     0.014618
 81 H s       :     0.617289  s :     0.617289
      pz      :     0.110880  p :     0.358388
      px      :     0.099224
      py      :     0.148285
      dz2     :     0.011452  d :     0.095853
      dxz     :     0.005262
      dyz     :     0.029775
      dx2y2   :     0.023195
      dxy     :     0.026169
 82 O s       :     3.215946  s :     3.215946
      pz      :     1.625913  p :     4.507117
      px      :     1.390900
      py      :     1.490304
      dz2     :     0.006145  d :     0.064176
      dxz     :     0.016502
      dyz     :     0.003880
      dx2y2   :     0.018978
      dxy     :     0.018670
      f0      :     0.001468  f :     0.017250
      f+1     :     0.000994
      f-1     :     0.001458
      f+2     :     0.004361
      f-2     :     0.002198
      f+3     :     0.005516
      f-3     :     0.001254
 83 H s       :     0.626809  s :     0.626809
      pz      :     0.136691  p :     0.382571
      px      :     0.147080
      py      :     0.098800
      dz2     :     0.021017  d :     0.101636
      dxz     :     0.029335
      dyz     :     0.007568
      dx2y2   :     0.018985
      dxy     :     0.024731
 84 H s       :     0.621040  s :     0.621040
      pz      :     0.110440  p :     0.370699
      px      :     0.095750
      py      :     0.164508
      dz2     :     0.009138  d :     0.095310
      dxz     :     0.008579
      dyz     :     0.024831
      dx2y2   :     0.030576
      dxy     :     0.022186
 85 O s       :     3.177061  s :     3.177061
      pz      :     1.295553  p :     4.431157
      px      :     1.624576
      py      :     1.511028
      dz2     :     0.012586  d :     0.073016
      dxz     :     0.005681
      dyz     :     0.039352
      dx2y2   :     0.009292
      dxy     :     0.006104
      f0      :     0.001187  f :     0.017797
      f+1     :     0.000869
      f-1     :     0.007429
      f+2     :     0.004858
      f-2     :     0.002013
      f+3     :     0.001012
      f-3     :     0.000429
 86 H s       :     0.632967  s :     0.632967
      pz      :     0.129413  p :     0.400560
      px      :     0.123061
      py      :     0.148086
      dz2     :     0.028101  d :     0.108041
      dxz     :     0.024952
      dyz     :     0.029012
      dx2y2   :     0.011522
      dxy     :     0.014454
 87 H s       :     0.633244  s :     0.633244
      pz      :     0.119898  p :     0.394913
      px      :     0.124873
      py      :     0.150142
      dz2     :     0.026355  d :     0.104311
      dxz     :     0.020175
      dyz     :     0.026239
      dx2y2   :     0.015188
      dxy     :     0.016354
 88 O s       :     3.206834  s :     3.206834
      pz      :     1.557944  p :     4.455765
      px      :     1.521775
      py      :     1.376047
      dz2     :     0.019033  d :     0.086615
      dxz     :     0.009137
      dyz     :     0.018891
      dx2y2   :     0.014667
      dxy     :     0.024887
      f0      :     0.002455  f :     0.020128
      f+1     :     0.001942
      f-1     :     0.001081
      f+2     :     0.003393
      f-2     :     0.003585
      f+3     :     0.002588
      f-3     :     0.005083
 89 H s       :     0.618760  s :     0.618760
      pz      :     0.124552  p :     0.440550
      px      :     0.187548
      py      :     0.128450
      dz2     :     0.010874  d :     0.108960
      dxz     :     0.026266
      dyz     :     0.012214
      dx2y2   :     0.036434
      dxy     :     0.023172
 90 H s       :     0.608172  s :     0.608172
      pz      :     0.132471  p :     0.387390
      px      :     0.111280
      py      :     0.143640
      dz2     :     0.020382  d :     0.093922
      dxz     :     0.009802
      dyz     :     0.023969
      dx2y2   :     0.016503
      dxy     :     0.023266
 91 O s       :     3.210173  s :     3.210173
      pz      :     1.450319  p :     4.462263
      px      :     1.567572
      py      :     1.444372
      dz2     :     0.026830  d :     0.078199
      dxz     :     0.012680
      dyz     :     0.017749
      dx2y2   :     0.004094
      dxy     :     0.016844
      f0      :     0.003961  f :     0.019555
      f+1     :     0.003542
      f-1     :     0.005646
      f+2     :     0.000488
      f-2     :     0.002291
      f+3     :     0.002532
      f-3     :     0.001095
 92 H s       :     0.619556  s :     0.619556
      pz      :     0.093588  p :     0.350081
      px      :     0.123197
      py      :     0.133297
      dz2     :     0.008196  d :     0.091098
      dxz     :     0.011545
      dyz     :     0.019641
      dx2y2   :     0.029465
      dxy     :     0.022251
 93 H s       :     0.613313  s :     0.613313
      pz      :     0.164214  p :     0.360771
      px      :     0.101086
      py      :     0.095471
      dz2     :     0.031838  d :     0.094792
      dxz     :     0.023911
      dyz     :     0.023364
      dx2y2   :     0.008376
      dxy     :     0.007303
 94 O s       :     3.178632  s :     3.178632
      pz      :     1.596689  p :     4.497163
      px      :     1.390482
      py      :     1.509992
      dz2     :     0.007177  d :     0.072953
      dxz     :     0.017616
      dyz     :     0.007148
      dx2y2   :     0.015570
      dxy     :     0.025442
      f0      :     0.001332  f :     0.015671
      f+1     :     0.001843
      f-1     :     0.001293
      f+2     :     0.002266
      f-2     :     0.001700
      f+3     :     0.004985
      f-3     :     0.002251
 95 H s       :     0.625178  s :     0.625178
      pz      :     0.152244  p :     0.474398
      px      :     0.203311
      py      :     0.118843
      dz2     :     0.022044  d :     0.106227
      dxz     :     0.027073
      dyz     :     0.009974
      dx2y2   :     0.019914
      dxy     :     0.027222
 96 H s       :     0.625291  s :     0.625291
      pz      :     0.112074  p :     0.387676
      px      :     0.105629
      py      :     0.169972
      dz2     :     0.010305  d :     0.102079
      dxz     :     0.010838
      dyz     :     0.024239
      dx2y2   :     0.032334
      dxy     :     0.024362
 97 O s       :     3.202323  s :     3.202323
      pz      :     1.474707  p :     4.489759
      px      :     1.492554
      py      :     1.522498
      dz2     :     0.030663  d :     0.092717
      dxz     :     0.016089
      dyz     :     0.013059
      dx2y2   :     0.008425
      dxy     :     0.024481
      f0      :     0.003203  f :     0.016584
      f+1     :     0.004241
      f-1     :     0.003279
      f+2     :     0.000461
      f-2     :     0.000471
      f+3     :     0.001904
      f-3     :     0.003025
 98 H s       :     0.619017  s :     0.619017
      pz      :     0.082133  p :     0.355664
      px      :     0.142866
      py      :     0.130665
      dz2     :     0.008213  d :     0.092446
      dxz     :     0.016104
      dyz     :     0.011128
      dx2y2   :     0.032261
      dxy     :     0.024741
 99 H s       :     0.605996  s :     0.605996
      pz      :     0.245687  p :     0.486801
      px      :     0.127796
      py      :     0.113318
      dz2     :     0.035014  d :     0.102548
      dxz     :     0.027922
      dyz     :     0.027855
      dx2y2   :     0.006389
      dxy     :     0.005369
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
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218 Q 
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222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
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232 Q 
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238 Q 
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268 Q 
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286 Q 
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300 Q 
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308 Q 
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310 Q 
311 Q 
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314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
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322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
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338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
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349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
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355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
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414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
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426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
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440 Q 
441 Q 
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453 Q 
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455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
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473 Q 
474 Q 
475 Q 
476 Q 
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478 Q 
479 Q 
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485 Q 
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489 Q 
490 Q 
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496 Q 
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503 Q 
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508 Q 
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510 Q 
511 Q 
512 Q 
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515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
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585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
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596 Q 
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598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 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      6.3065     6.0000    -0.3065     3.9746     3.9746    -0.0000
  1 H      0.7970     1.0000     0.2030     0.9595     0.9595    -0.0000
  2 H      0.7328     1.0000     0.2672     0.8828     0.8828     0.0000
  3 C      6.2550     6.0000    -0.2550     3.6245     3.6245     0.0000
  4 H      0.8301     1.0000     0.1699     1.0042     1.0042    -0.0000
  5 H      0.9046     1.0000     0.0954     1.0478     1.0478     0.0000
  6 C      6.0023     6.0000    -0.0023     3.3729     3.3729    -0.0000
  7 H      0.9098     1.0000     0.0902     1.0161     1.0161    -0.0000
  8 H      0.8632     1.0000     0.1368     0.9973     0.9973    -0.0000
  9 C      6.3983     6.0000    -0.3983     3.9263     3.9263     0.0000
 10 H      0.7940     1.0000     0.2060     0.9461     0.9461     0.0000
 11 H      0.8438     1.0000     0.1562     0.9947     0.9947     0.0000
 12 O      8.4809     8.0000    -0.4809     1.8214     1.8214     0.0000
 13 H      0.7376     1.0000     0.2624     0.9223     0.9223     0.0000
 14 O      8.4634     8.0000    -0.4634     1.8826     1.8826    -0.0000
 15 H      0.7061     1.0000     0.2939     0.9600     0.9600    -0.0000
 16 O      8.4910     8.0000    -0.4910     1.9734     1.9734    -0.0000
 17 H      0.7753     1.0000     0.2247     0.9920     0.9920    -0.0000
 18 H      0.7555     1.0000     0.2445     0.9536     0.9536    -0.0000
 19 O      8.4896     8.0000    -0.4896     2.1436     2.1436     0.0000
 20 H      0.7347     1.0000     0.2653     0.8971     0.8971     0.0000
 21 H      0.7659     1.0000     0.2341     0.9687     0.9687     0.0000
 22 O      8.4451     8.0000    -0.4451     1.9887     1.9887    -0.0000
 23 H      0.8025     1.0000     0.1975     0.9931     0.9931     0.0000
 24 H      0.7817     1.0000     0.2183     0.9935     0.9935     0.0000
 25 O      8.5973     8.0000    -0.5973     1.9651     1.9651     0.0000
 26 H      0.7319     1.0000     0.2681     0.9688     0.9688     0.0000
 27 H      0.6577     1.0000     0.3423     0.8954     0.8954     0.0000
 28 O      8.5517     8.0000    -0.5517     1.9127     1.9127     0.0000
 29 H      0.6857     1.0000     0.3143     0.9521     0.9521    -0.0000
 30 H      0.7455     1.0000     0.2545     0.9734     0.9734    -0.0000
 31 O      8.5741     8.0000    -0.5741     1.9721     1.9721    -0.0000
 32 H      0.6988     1.0000     0.3012     0.9589     0.9589    -0.0000
 33 H      0.7021     1.0000     0.2979     0.9609     0.9609     0.0000
 34 O      8.5360     8.0000    -0.5360     1.8855     1.8855     0.0000
 35 H      0.7175     1.0000     0.2825     0.9481     0.9481     0.0000
 36 H      0.7599     1.0000     0.2401     0.9765     0.9765    -0.0000
 37 O      8.5427     8.0000    -0.5427     1.8987     1.8987    -0.0000
 38 H      0.7559     1.0000     0.2441     1.0122     1.0122    -0.0000
 39 H      0.7078     1.0000     0.2922     0.9756     0.9756    -0.0000
 40 O      8.5886     8.0000    -0.5886     1.8814     1.8814     0.0000
 41 H      0.6702     1.0000     0.3298     0.9177     0.9177     0.0000
 42 H      0.7035     1.0000     0.2965     0.9337     0.9337     0.0000
 43 O      8.6291     8.0000    -0.6291     1.7960     1.7960    -0.0000
 44 H      0.7361     1.0000     0.2639     0.9714     0.9714    -0.0000
 45 H      0.6286     1.0000     0.3714     0.8728     0.8728    -0.0000
 46 O      8.5712     8.0000    -0.5712     1.8125     1.8125    -0.0000
 47 H      0.6845     1.0000     0.3155     0.9074     0.9074     0.0000
 48 H      0.7637     1.0000     0.2363     1.0004     1.0004     0.0000
 49 O      8.4271     8.0000    -0.4271     2.0066     2.0066    -0.0000
 50 H      0.8284     1.0000     0.1716     1.0329     1.0329     0.0000
 51 H      0.7294     1.0000     0.2706     0.9528     0.9528    -0.0000
 52 O      8.6715     8.0000    -0.6715     1.7684     1.7684    -0.0000
 53 H      0.6421     1.0000     0.3579     0.8854     0.8854    -0.0000
 54 H      0.6968     1.0000     0.3032     0.9390     0.9390    -0.0000
 55 O      8.5784     8.0000    -0.5784     1.9086     1.9086    -0.0000
 56 H      0.7629     1.0000     0.2371     0.9913     0.9913    -0.0000
 57 H      0.6756     1.0000     0.3244     0.9447     0.9447     0.0000
 58 O      8.7085     8.0000    -0.7085     1.7604     1.7604    -0.0000
 59 H      0.6451     1.0000     0.3549     0.9342     0.9342    -0.0000
 60 H      0.6699     1.0000     0.3301     0.9439     0.9439     0.0000
 61 O      8.5520     8.0000    -0.5520     1.9021     1.9021    -0.0000
 62 H      0.7237     1.0000     0.2763     0.9672     0.9672     0.0000
 63 H      0.6812     1.0000     0.3188     0.9202     0.9202    -0.0000
 64 O      8.7063     8.0000    -0.7063     1.7938     1.7938    -0.0000
 65 H      0.6886     1.0000     0.3114     0.9242     0.9242     0.0000
 66 H      0.6621     1.0000     0.3379     0.9020     0.9020    -0.0000
 67 O      8.6772     8.0000    -0.6772     1.7435     1.7435    -0.0000
 68 H      0.6022     1.0000     0.3978     0.8654     0.8654    -0.0000
 69 H      0.7288     1.0000     0.2712     0.9716     0.9716    -0.0000
 70 O      8.5771     8.0000    -0.5771     1.8154     1.8154     0.0000
 71 H      0.6480     1.0000     0.3520     0.9022     0.9022     0.0000
 72 H      0.7720     1.0000     0.2280     0.9715     0.9715    -0.0000
 73 O      8.6039     8.0000    -0.6039     1.9092     1.9092     0.0000
 74 H      0.7021     1.0000     0.2979     0.9443     0.9443     0.0000
 75 H      0.7039     1.0000     0.2961     0.9398     0.9398    -0.0000
 76 O      8.6081     8.0000    -0.6081     1.8372     1.8372     0.0000
 77 H      0.6884     1.0000     0.3116     0.9134     0.9134     0.0000
 78 H      0.6872     1.0000     0.3128     0.9280     0.9280     0.0000
 79 O      8.5367     8.0000    -0.5367     1.9335     1.9335     0.0000
 80 H      0.7079     1.0000     0.2921     0.9285     0.9285     0.0000
 81 H      0.7171     1.0000     0.2829     0.9582     0.9582     0.0000
 82 O      8.5534     8.0000    -0.5534     1.8885     1.8885    -0.0000
 83 H      0.7333     1.0000     0.2667     0.9853     0.9853     0.0000
 84 H      0.7177     1.0000     0.2823     0.9506     0.9506    -0.0000
 85 O      8.4296     8.0000    -0.4296     1.9392     1.9392    -0.0000
 86 H      0.7597     1.0000     0.2403     0.9736     0.9736     0.0000
 87 H      0.7920     1.0000     0.2080     1.0196     1.0196     0.0000
 88 O      8.4715     8.0000    -0.4715     1.9340     1.9340    -0.0000
 89 H      0.7549     1.0000     0.2451     1.0084     1.0084    -0.0000
 90 H      0.7704     1.0000     0.2296     0.9944     0.9944    -0.0000
 91 O      8.5778     8.0000    -0.5778     1.8556     1.8556     0.0000
 92 H      0.7038     1.0000     0.2962     0.9397     0.9397     0.0000
 93 H      0.6955     1.0000     0.3045     0.9457     0.9457     0.0000
 94 O      8.6175     8.0000    -0.6175     1.8369     1.8369    -0.0000
 95 H      0.7289     1.0000     0.2711     1.0031     1.0031     0.0000
 96 H      0.6739     1.0000     0.3261     0.9256     0.9256     0.0000
 97 O      8.6577     8.0000    -0.6577     1.8118     1.8118    -0.0000
 98 H      0.6673     1.0000     0.3327     0.9161     0.9161    -0.0000
 99 H      0.6781     1.0000     0.3219     0.9157     0.9157     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
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430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9748 B(  0-C ,  2-H ) :   0.9539 B(  0-C ,  3-C ) :   0.8105 
B(  0-C , 14-O ) :   0.9050 B(  3-C ,  4-H ) :   1.0389 B(  3-C ,  5-H ) :   0.9555 
B(  3-C ,  6-C ) :   0.8439 B(  6-C ,  7-H ) :   1.0173 B(  6-C ,  8-H ) :   1.0182 
B(  6-C ,  9-C ) :   0.6927 B(  9-C , 10-H ) :   1.0041 B(  9-C , 11-H ) :   1.0698 
B(  9-C , 12-O ) :   0.9189 B( 12-O , 13-H ) :   0.9541 B( 14-O , 15-H ) :   0.9039 
B( 16-O , 17-H ) :   0.9692 B( 16-O , 18-H ) :   0.9360 B( 19-O , 20-H ) :   0.9739 
B( 19-O , 21-H ) :   0.9729 B( 22-O , 23-H ) :   0.9719 B( 22-O , 24-H ) :   0.9170 
B( 25-O , 26-H ) :   0.9013 B( 25-O , 27-H ) :   0.8696 B( 28-O , 29-H ) :   0.8654 
B( 28-O , 30-H ) :   0.9384 B( 31-O , 32-H ) :   0.9128 B( 31-O , 33-H ) :   0.9432 
B( 34-O , 35-H ) :   0.9030 B( 34-O , 36-H ) :   0.9327 B( 37-O , 38-H ) :   0.9486 
B( 37-O , 39-H ) :   0.9570 B( 40-O , 41-H ) :   0.9079 B( 40-O , 42-H ) :   0.9152 
B( 43-O , 44-H ) :   0.9543 B( 43-O , 45-H ) :   0.7987 B( 46-O , 47-H ) :   0.8598 
B( 46-O , 48-H ) :   0.9340 B( 49-O , 50-H ) :   0.9735 B( 49-O , 51-H ) :   0.9508 
B( 52-O , 53-H ) :   0.8792 B( 52-O , 54-H ) :   0.8770 B( 55-O , 56-H ) :   0.9855 
B( 55-O , 57-H ) :   0.8904 B( 58-O , 59-H ) :   0.8227 B( 58-O , 60-H ) :   0.9300 
B( 61-O , 62-H ) :   0.9467 B( 61-O , 63-H ) :   0.9112 B( 64-O , 65-H ) :   0.8982 
B( 64-O , 66-H ) :   0.9075 B( 67-O , 68-H ) :   0.8486 B( 67-O , 69-H ) :   0.9023 
B( 70-O , 71-H ) :   0.8134 B( 70-O , 72-H ) :   0.9534 B( 73-O , 74-H ) :   0.8761 
B( 73-O , 75-H ) :   0.9346 B( 76-O , 77-H ) :   0.9013 B( 76-O , 78-H ) :   0.9187 
B( 79-O , 80-H ) :   0.9205 B( 79-O , 81-H ) :   0.9454 B( 82-O , 83-H ) :   0.9647 
B( 82-O , 84-H ) :   0.9128 B( 85-O , 86-H ) :   0.9571 B( 85-O , 87-H ) :   0.9936 
B( 88-O , 89-H ) :   0.9549 B( 88-O , 90-H ) :   0.9449 B( 91-O , 92-H ) :   0.9259 
B( 91-O , 93-H ) :   0.9342 B( 94-O , 95-H ) :   0.9216 B( 94-O , 96-H ) :   0.9126 
B( 97-O , 98-H ) :   0.9002 B( 97-O , 99-H ) :   0.8620 

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

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

Total SCF time: 0 days 0 hours 9 min 37 sec 

Total time                  ....     577.932 sec
Sum of individual times     ....     561.639 sec  ( 97.2%)

Fock matrix formation       ....     499.035 sec  ( 86.3%)
  Split-RI-J                ....      41.612 sec  (  8.3% of F)
  Chain of spheres X        ....     419.391 sec  ( 84.0% of F)
  XC integration            ....      29.999 sec  (  6.0% of F)
    Basis function eval.    ....       5.832 sec  ( 19.4% of XC)
    Density eval.           ....      12.316 sec  ( 41.1% of XC)
    XC-Functional eval.     ....       0.306 sec  (  1.0% of XC)
    XC-Potential eval.      ....       8.007 sec  ( 26.7% of XC)
Diagonalization             ....       9.789 sec  (  1.7%)
Density matrix formation    ....       1.872 sec  (  0.3%)
Population analysis         ....       3.067 sec  (  0.5%)
Initial guess               ....       4.967 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.671 sec  (  1.8%)
SOSCF solution              ....      11.974 sec  (  2.1%)
Grid generation             ....      20.264 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 973.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2613.698863153658
-------------------------   --------------------



           ************************************************************
           *        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                  ...  610
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 ( 23.1 sec)
RI-J gradient            (SHARK) ... done (  9.3 sec)
COSX-gradient                    ... done (102.0 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1530 FIXED CARTESIAN COORDINATES
   1   C   :   -0.004166362    0.031935920    0.029478144
   2   H   :    0.001069208   -0.004114142   -0.005521253
   3   H   :    0.010372472   -0.015401521   -0.002564453
   4   C   :   -0.018842156   -0.010729906    0.042545353
   5   H   :    0.033199689    0.016002020   -0.031415887
   6   H   :   -0.005374808   -0.001090781   -0.002961175
   7   C   :   -0.005790314   -0.042746165    0.016630161
   8   H   :    0.007005991    0.022209634    0.003960190
   9   H   :   -0.002906136   -0.001881738    0.004107353
  10   C   :   -0.000188208    0.010287743   -0.011343280
  11   H   :    0.007076668   -0.016152577   -0.011284288
  12   H   :   -0.004957702    0.012965020   -0.000357806
  13   O   :   -0.008050497    0.010919972    0.031508217
  14   H   :    0.010342653   -0.006248297   -0.039198095
  15   O   :   -0.010428395   -0.005142017   -0.021778341
  16   H   :   -0.006708461   -0.007680943   -0.015934328
  17   O   :    0.015734852   -0.021555215   -0.000349411
  18   H   :   -0.007917897    0.000503411    0.017643249
  19   H   :   -0.009434139    0.023623624   -0.012195207
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 577   Q   :    0.126706602   -0.001080966   -0.191925237
 578   Q   :   -0.103681502    0.101216293   -0.224297351
 579   Q   :   -0.033743114   -0.239632283    0.123716466
 580   Q   :    0.132711244    0.140125595    0.106471466
 581   Q   :   -0.000047457    0.105754106   -0.273023150
 582   Q   :    0.070050795    0.098797873    0.223753106
 583   Q   :   -0.058746211   -0.194866663    0.049696181
 584   Q   :   -0.028915764    0.087897557   -0.289797106
 585   Q   :   -0.031307191    0.172209916    0.219384450
 586   Q   :    0.052375624   -0.258756339    0.067999624
 587   Q   :   -0.071335808   -0.027002900    0.256542202
 588   Q   :    0.223212132   -0.157110852   -0.143050770
 589   Q   :   -0.158362725    0.170253831   -0.118039659
 590   Q   :    0.036026280   -0.067406104   -0.262334221
 591   Q   :   -0.208099116    0.246590223    0.054715781
 592   Q   :    0.167111253   -0.176652890    0.211605726
 593   Q   :   -0.087500144    0.180354103    0.250361101
 594   Q   :   -0.170885236    0.019783967   -0.229247289
 595   Q   :    0.266978284   -0.194972199   -0.014243391
 596   Q   :    0.261234690    0.098805038    0.103746969
 597   Q   :   -0.185959394   -0.118425953    0.165315297
 598   Q   :   -0.087210043    0.017355628   -0.268171616
 599   Q   :   -0.195740002   -0.223443843    0.099437930
 600   Q   :   -0.002956158    0.247974586    0.099507265
 601   Q   :    0.198404805   -0.028831236   -0.187463572
 602   Q   :   -0.063874148    0.171206407   -0.184443454
 603   Q   :    0.038749755    0.019205647    0.296268764
 604   Q   :    0.026515207   -0.197868984   -0.112555831
 605   Q   :   -0.164126870    0.233664105    0.080001752
 606   Q   :    0.169338518    0.003199106   -0.211081750
 607   Q   :   -0.012848656   -0.232990424    0.141099003
 608   Q   :   -0.054532502    0.276795588   -0.118409335
 609   Q   :   -0.195365751   -0.107807665    0.206724774
 610   Q   :    0.252099647   -0.166648012   -0.092030365

Difference to translation invariance:
           :    0.0003819229    0.0001137812    0.0007005168

Difference to rotation invariance:
           :    0.0125967430   -0.0029598093    0.0009894592

Norm of the cartesian gradient     ...    6.2442239050
RMS gradient                       ...    0.1459664086
MAX gradient                       ...    0.3288361860

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

Total SCF gradient time            ...      168.703 sec

One electron gradient       ....      23.081 sec  ( 13.7%)
RI-J Coulomb gradient       ....       9.347 sec  (  5.5%)
COSX gradient               ....     102.030 sec  ( 60.5%)
XC gradient                 ....      14.655 sec  (  8.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 712.0 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                                         ... final075.orca.gbw
Electron density                                ... final075.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.855680, 22.186670 18.422596)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.69195       0.53770       0.20509
Nuclear contribution   :     -0.00495       5.26873      -4.19752
                        -----------------------------------------
Total Dipole Moment    :     -0.69690       5.80643      -3.99243
                        -----------------------------------------
Magnitude (a.u.)       :      7.08094
Magnitude (Debye)      :     17.99833



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002697     0.001145     0.001116 
Rotational constants in MHz :    80.841302    34.319763    33.460420 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -6.281610     0.793026    -3.170527 
x,y,z [Debye]:   -15.966583     2.015713    -8.058839 

 

Timings for individual modules:

Sum of individual times         ...      768.629 sec (=  12.810 min)
GTO integral calculation        ...       12.428 sec (=   0.207 min)   1.6 %
SCF iterations                  ...      582.847 sec (=   9.714 min)  75.8 %
SCF Gradient evaluation         ...      173.354 sec (=   2.889 min)  22.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 55 seconds 951 msec
