
                                 *****************
                                 * 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 = final062.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  11.79  11.7  12.71  #1
| 28>   H  12.44  11.79  11.85  #2
| 29>   H  12.39  11.71  13.58  #3
| 30>   C  10.74  10.54  12.53  #4
| 31>   H  11.31  9.67  12.85  #5
| 32>   H  10.04  10.7  13.37  #6
| 33>   C  10.13  10.26  11.11  #7
| 34>   H  9.75  11.18  10.78  #8
| 35>   H  9.25  9.63  11.2  #9
| 36>   C  11.07  9.76  10.16  #10
| 37>   H  11.22  8.75  10.52  #11
| 38>   H  12.01  10.31  10.16  #12
| 39>   O  10.51  9.61  8.81  #13
| 40>   H  11.24  9.58  8.11  #14
| 41>   O  10.98  12.94  12.74  #15
| 42>   H  10.26  12.93  13.34  #16
| 43>   O  12.54  9.27  6.73  #17
| 44>   H  11.85  9.22  6.11  #18
| 45>   H  12.83  8.45  7.2  #19
| 46>   O  13.91  11.87  7.27  #20
| 47>   H  13.38  11.19  6.88  #21
| 48>   H  13.39  12.67  7.45  #22
| 49>   O  13.45  9.29  13.99  #23
| 50>   H  12.82  8.53  14.08  #24
| 51>   H  13.34  9.83  14.8  #25
| 52>   O  10.26  12.3  16.69  #26
| 53>   H  10.01  11.39  16.79  #27
| 54>   H  9.67  12.66  16.01  #28
| 55>   O  14.77  12.7  13.96  #29
| 56>   H  14.97  12.25  13.14  #30
| 57>   H  15.6  13  14.38  #31
| 58>   O  10.4  9.25  4.88  #32
| 59>   H  10.29  8.3  5.14  #33
| 60>   H  9.61  9.69  5.12  #34
| 61>   O  12.39  6.13  10.93  #35
| 62>   H  13.2  5.82  11.32  #36
| 63>   H  11.79  5.4  10.77  #37
| 64>   O  12.5  14.17  17.26  #38
| 65>   H  13.34  13.8  17.73  #39
| 66>   H  11.8  13.5  17.22  #40
| 67>   O  13.63  11.12  16.03  #41
| 68>   H  13.1  11.52  16.66  #42
| 69>   H  13.99  11.86  15.46  #43
| 70>   O  11.38  7.26  13.57  #44
| 71>   H  11.55  6.39  13.89  #45
| 72>   H  11.56  7.18  12.63  #46
| 73>   O  16.33  11.39  11.89  #47
| 74>   H  16.91  12.18  11.93  #48
| 75>   H  15.82  11.56  11.08  #49
| 76>   O  13.41  15.5  13.85  #50
| 77>   H  12.72  15.49  13.18  #51
| 78>   H  13.5  14.62  14.12  #52
| 79>   O  7.74  12.47  10.42  #53
| 80>   H  7.46  12.91  11.27  #54
| 81>   H  7.68  11.49  10.67  #55
| 82>   O  6.95  9.97  9.39  #56
| 83>   H  7.38  9.32  8.83  #57
| 84>   H  6.37  10.49  8.78  #58
| 85>   O  14.64  8.31  16.75  #59
| 86>   H  14.76  7.97  15.83  #60
| 87>   H  14.49  7.59  17.37  #61
| 88>   O  8.82  13.6  14.84  #62
| 89>   H  7.85  13.64  14.82  #63
| 90>   H  9.12  14.43  14.42  #64
| 91>   O  8.74  14.58  17.96  #65
| 92>   H  7.85  14.18  18.03  #66
| 93>   H  9.37  13.93  17.54  #67
| 94>   O  8.88  7.49  8.51  #68
| 95>   H  9.47  8.34  8.61  #69
| 96>   H  8.36  7.61  7.73  #70
| 97>   O  12.44  14.52  7.51  #71
| 98>   H  12.86  15.39  7.71  #72
| 99>   H  11.56  14.52  7.9  #73
|100>   O  10.27  11.89  7.27  #74
|101>   H  10.1  11.09  7.72  #75
|102>   H  10.57  12.5  7.94  #76
|103>   O  14.97  10.62  9.65  #77
|104>   H  14.53  11.12  8.93  #78
|105>   H  15.59  10.08  9.13  #79
|106>   O  9.02  7.69  14.59  #80
|107>   H  8.99  7.42  15.51  #81
|108>   H  9.92  7.6  14.32  #82
|109>   O  7.81  10.31  14.6  #83
|110>   H  7.29  10.52  15.39  #84
|111>   H  7.89  9.31  14.63  #85
|112>   O  14.13  8.64  11.55  #86
|113>   H  14.08  9.14  12.43  #87
|114>   H  14.62  9.29  11.02  #88
|115>   O  11.55  15.11  11.35  #89
|116>   H  11.62  14.21  11.79  #90
|117>   H  12.38  15.28  10.9  #91
|118>   O  17.34  12.66  15.09  #92
|119>   H  17.86  13.39  15.38  #93
|120>   H  17.81  12.12  14.42  #94
|121>   O  13.27  7.17  8.44  #95
|122>   H  12.92  7.15  9.33  #96
|123>   H  14.21  6.97  8.34  #97
|124>   O  16  11.57  5.53  #98
|125>   H  15.88  12.02  4.69  #99
|126>   H  15.4  11.84  6.21  #100
|127>   Q  0.6645  11.56$  10.77$  19.25$
|128>   Q  0.6645  11.12$  12.01$  20.04$
|129>   Q  -1.3290  11.09$  11.19$  19.75$
|130>   Q  0.6645  11.45$  2.49$  17.93$
|131>   Q  0.6645  11.72$  1.43$  19.04$
|132>   Q  -1.3290  11.5$  2.19$  18.72$
|133>   Q  0.6645  19.06$  16$  8.21$
|134>   Q  0.6645  20.36$  16.66$  8.12$
|135>   Q  -1.3290  19.56$  16.54$  7.87$
|136>   Q  0.6645  6.85$  3.31$  8.21$
|137>   Q  0.6645  6.65$  2.31$  6.97$
|138>   Q  -1.3290  6.94$  2.96$  7.42$
|139>   Q  0.6645  18.23$  19.36$  11.99$
|140>   Q  0.6645  18.13$  18.62$  10.59$
|141>   Q  -1.3290  18.49$  18.9$  11.34$
|142>   Q  0.6645  9.3$  9.66$  2.15$
|143>   Q  0.6645  7.83$  10.13$  2.44$
|144>   Q  -1.3290  8.45$  9.74$  2.01$
|145>   Q  0.6645  8.61$  14.95$  2.72$
|146>   Q  0.6645  7.21$  15.53$  3.12$
|147>   Q  -1.3290  8.03$  15.27$  3.24$
|148>   Q  0.6645  14.48$  3.25$  2.63$
|149>   Q  0.6645  13.13$  3.4$  3.5$
|150>   Q  -1.3290  13.72$  3.04$  3$
|151>   Q  0.6645  19.99$  6.63$  12.8$
|152>   Q  0.6645  18.94$  5.82$  12.16$
|153>   Q  -1.3290  19.65$  5.92$  12.59$
|154>   Q  0.6645  9.58$  19.37$  14.75$
|155>   Q  0.6645  8.95$  20$  13.36$
|156>   Q  -1.3290  9.22$  19.98$  14.22$
|157>   Q  0.6645  11.87$  15.78$  16.63$
|158>   Q  0.6645  11.71$  16.84$  15.4$
|159>   Q  -1.3290  11.67$  16.53$  16.24$
|160>   Q  0.6645  15.71$  7.11$  6.14$
|161>   Q  0.6645  16.06$  5.76$  6.94$
|162>   Q  -1.3290  15.78$  6.56$  6.8$
|163>   Q  0.6645  5.22$  0.7$  10.12$
|164>   Q  0.6645  5.49$  1.97$  9.16$
|165>   Q  -1.3290  5.22$  1.18$  9.39$
|166>   Q  0.6645  19.14$  5.81$  14.42$
|167>   Q  0.6645  19.71$  5.73$  15.84$
|168>   Q  -1.3290  19.08$  5.76$  15.25$
|169>   Q  0.6645  7.7$  18.88$  8.08$
|170>   Q  0.6645  6.44$  19.36$  8.72$
|171>   Q  -1.3290  7.22$  19.44$  8.5$
|172>   Q  0.6645  4.76$  18.78$  6.83$
|173>   Q  0.6645  4.95$  17.24$  7.01$
|174>   Q  -1.3290  4.71$  18.02$  7.24$
|175>   Q  0.6645  4.73$  4.27$  13.14$
|176>   Q  0.6645  5.27$  2.99$  12.74$
|177>   Q  -1.3290  5$  3.72$  12.59$
|178>   Q  0.6645  6.15$  12.46$  13.33$
|179>   Q  0.6645  7.01$  11.36$  13.39$
|180>   Q  -1.3290  6.47$  11.82$  12.99$
|181>   Q  0.6645  18.96$  6.6$  8.12$
|182>   Q  0.6645  19.06$  5.7$  9.38$
|183>   Q  -1.3290  19.01$  6.41$  8.93$
|184>   Q  0.6645  2.79$  8.24$  16.33$
|185>   Q  0.6645  1.91$  7.55$  15.25$
|186>   Q  -1.3290  2.05$  7.9$  16$
|187>   Q  0.6645  20.66$  9.4$  7.36$
|188>   Q  0.6645  19.43$  10.36$  7.28$
|189>   Q  -1.3290  19.82$  9.63$  7.4$
|190>   Q  0.6645  13.62$  18.51$  18.47$
|191>   Q  0.6645  12.42$  17.99$  17.69$
|192>   Q  -1.3290  12.8$  18.52$  18.21$
|193>   Q  0.6645  9.96$  4.25$  9.97$
|194>   Q  0.6645  11.02$  4.27$  8.86$
|195>   Q  -1.3290  10.67$  4.02$  9.58$
|196>   Q  0.6645  13.93$  6.77$  19.69$
|197>   Q  0.6645  15.22$  6.27$  19.09$
|198>   Q  -1.3290  14.38$  6.34$  19.13$
|199>   Q  0.6645  11.78$  18.05$  19.82$
|200>   Q  0.6645  10.67$  17.79$  20.77$
|201>   Q  -1.3290  11.47$  17.96$  20.57$
|202>   Q  0.6645  4.36$  8.5$  5.2$
|203>   Q  0.6645  3.53$  9.48$  6.09$
|204>   Q  -1.3290  4.26$  9.11$  5.75$
|205>   Q  0.6645  4.77$  15.1$  5.89$
|206>   Q  0.6645  6.34$  15.22$  6.26$
|207>   Q  -1.3290  5.52$  15.5$  6.11$
|208>   Q  0.6645  14.63$  4.35$  13.02$
|209>   Q  0.6645  15.56$  4.18$  11.86$
|210>   Q  -1.3290  14.98$  4.55$  12.28$
|211>   Q  0.6645  11.87$  2.35$  10.21$
|212>   Q  0.6645  12.11$  0.9$  10.62$
|213>   Q  -1.3290  12.34$  1.67$  10.41$
|214>   Q  0.6645  11.4$  21.38$  12.18$
|215>   Q  0.6645  11.68$  20.23$  11.08$
|216>   Q  -1.3290  11.28$  20.89$  11.45$
|217>   Q  0.6645  11.24$  4.57$  0.19$
|218>   Q  0.6645  9.68$  4.77$  0.37$
|219>   Q  -1.3290  10.51$  4.74$  0.61$
|220>   Q  0.6645  4.5$  14.98$  19.27$
|221>   Q  0.6645  4.21$  13.5$  19.78$
|222>   Q  -1.3290  4.39$  14.11$  19.22$
|223>   Q  0.6645  10.1$  17.72$  10.51$
|224>   Q  0.6645  9.89$  16.48$  11.4$
|225>   Q  -1.3290  9.76$  17.25$  11.12$
|226>   Q  0.6645  8.59$  14.3$  6.35$
|227>   Q  0.6645  8.88$  15.31$  5.19$
|228>   Q  -1.3290  8.97$  14.96$  5.97$
|229>   Q  0.6645  17.25$  17.88$  16.09$
|230>   Q  0.6645  18.63$  18.09$  16.92$
|231>   Q  -1.3290  18.01$  17.67$  16.46$
|232>   Q  0.6645  6.62$  13.11$  7.37$
|233>   Q  0.6645  6.13$  12.96$  6.01$
|234>   Q  -1.3290  6.73$  13.09$  6.55$
|235>   Q  0.6645  8.44$  4.75$  3.38$
|236>   Q  0.6645  8.74$  5.9$  4.25$
|237>   Q  -1.3290  8.26$  5.48$  3.74$
|238>   Q  0.6645  4.36$  11.57$  16.43$
|239>   Q  0.6645  3.35$  11.28$  15.18$
|240>   Q  -1.3290  3.73$  11.71$  15.85$
|241>   Q  0.6645  7.5$  16.83$  8.32$
|242>   Q  0.6645  8.48$  16.35$  7.17$
|243>   Q  -1.3290  8.1$  16.91$  7.71$
|244>   Q  0.6645  10.72$  14.88$  1.81$
|245>   Q  0.6645  10.04$  13.44$  1.62$
|246>   Q  -1.3290  10.09$  14.3$  1.58$
|247>   Q  0.6645  12.92$  8.34$  21.03$
|248>   Q  0.6645  14.34$  8.2$  21.65$
|249>   Q  -1.3290  13.76$  8.2$  21.02$
|250>   Q  0.6645  2.76$  14.21$  16.55$
|251>   Q  0.6645  2.16$  15.62$  16.55$
|252>   Q  -1.3290  2.25$  14.81$  16.27$
|253>   Q  0.6645  3.47$  16.38$  9.19$
|254>   Q  0.6645  2.52$  15.18$  9.67$
|255>   Q  -1.3290  2.79$  15.8$  9.14$
|256>   Q  0.6645  8.98$  6.17$  17.05$
|257>   Q  0.6645  8.74$  7.4$  17.77$
|258>   Q  -1.3290  8.53$  6.81$  17.15$
|259>   Q  0.6645  13.03$  9.48$  2.65$
|260>   Q  0.6645  11.74$  9.12$  3.47$
|261>   Q  -1.3290  12.49$  8.96$  3.07$
|262>   Q  0.6645  8.84$  10.77$  19.77$
|263>   Q  0.6645  7.72$  10.55$  20.74$
|264>   Q  -1.3290  8.16$  10.38$  20.07$
|265>   Q  0.6645  16.36$  18.05$  18.54$
|266>   Q  0.6645  15.72$  16.99$  17.51$
|267>   Q  -1.3290  15.77$  17.5$  18.24$
|268>   Q  0.6645  8.54$  16.59$  14.53$
|269>   Q  0.6645  8.39$  17.02$  13.1$
|270>   Q  -1.3290  8.58$  16.47$  13.68$
|271>   Q  0.6645  17.06$  18.14$  8.37$
|272>   Q  0.6645  15.96$  18.58$  9.3$
|273>   Q  -1.3290  16.7$  18.26$  9.1$
|274>   Q  0.6645  14.55$  15.79$  15.51$
|275>   Q  0.6645  15.3$  14.84$  16.44$
|276>   Q  -1.3290  15.21$  15.52$  15.94$
|277>   Q  0.6645  17.58$  10.98$  20.93$
|278>   Q  0.6645  16.15$  11.64$  20.73$
|279>   Q  -1.3290  16.99$  11.6$  20.88$
|280>   Q  0.6645  17.01$  15.56$  14.61$
|281>   Q  0.6645  17.57$  14.61$  13.48$
|282>   Q  -1.3290  17.43$  15.39$  13.86$
|283>   Q  0.6645  8.14$  19.05$  11.28$
|284>   Q  0.6645  7.12$  19.19$  12.41$
|285>   Q  -1.3290  7.67$  19.45$  11.84$
|286>   Q  0.6645  8.17$  15.74$  16.62$
|287>   Q  0.6645  8.29$  17.28$  16.69$
|288>   Q  -1.3290  7.97$  16.52$  16.4$
|289>   Q  0.6645  8.13$  1.76$  15.96$
|290>   Q  0.6645  8.49$  2.27$  17.42$
|291>   Q  -1.3290  8.51$  2.27$  16.55$
|292>   Q  0.6645  14.59$  16.19$  9.8$
|293>   Q  0.6645  14.68$  16.72$  11.32$
|294>   Q  -1.3290  14.31$  16.5$  10.57$
|295>   Q  0.6645  14.39$  1.67$  7.46$
|296>   Q  0.6645  13.99$  2.35$  8.84$
|297>   Q  -1.3290  14.49$  2.16$  8.14$
|298>   Q  0.6645  5.53$  8.45$  6.97$
|299>   Q  0.6645  6.13$  7.95$  8.31$
|300>   Q  -1.3290  6.09$  8.09$  7.49$
|301>   Q  0.6645  8.03$  19.6$  18.9$
|302>   Q  0.6645  6.64$  19.63$  19.42$
|303>   Q  -1.3290  7.34$  19.25$  19.19$
|304>   Q  0.6645  14.98$  16.4$  6.95$
|305>   Q  0.6645  14.52$  17.34$  8.07$
|306>   Q  -1.3290  14.56$  16.59$  7.64$
|307>   Q  0.6645  13.11$  2.52$  12.16$
|308>   Q  0.6645  12.42$  2.04$  13.38$
|309>   Q  -1.3290  12.99$  2.47$  13$
|310>   Q  0.6645  10.58$  18.05$  16.54$
|311>   Q  0.6645  10.09$  19.54$  16.96$
|312>   Q  -1.3290  10.07$  18.75$  16.6$
|313>   Q  0.6645  13.71$  12.82$  1.56$
|314>   Q  0.6645  13.73$  11.64$  0.62$
|315>   Q  -1.3290  13.5$  12.07$  1.31$
|316>   Q  0.6645  6.23$  11.18$  17.44$
|317>   Q  0.6645  5.57$  9.93$  16.93$
|318>   Q  -1.3290  6$  10.64$  16.87$
|319>   Q  0.6645  12.73$  4.24$  7.19$
|320>   Q  0.6645  12.48$  5.65$  7.55$
|321>   Q  -1.3290  12.25$  4.9$  7.29$
|322>   Q  0.6645  3.95$  9.07$  17.89$
|323>   Q  0.6645  4.75$  7.8$  17.41$
|324>   Q  -1.3290  4.33$  8.54$  17.33$
|325>   Q  0.6645  13.75$  15.1$  19.57$
|326>   Q  0.6645  12.39$  14.28$  20.07$
|327>   Q  -1.3290  13.24$  14.5$  19.97$
|328>   Q  0.6645  7.37$  8.04$  1.93$
|329>   Q  0.6645  7.01$  6.64$  2.51$
|330>   Q  -1.3290  6.85$  7.38$  2.11$
|331>   Q  0.6645  12.03$  18.66$  13.72$
|332>   Q  0.6645  10.9$  17.89$  12.86$
|333>   Q  -1.3290  11.36$  18.1$  13.56$
|334>   Q  0.6645  9.78$  17.61$  8.12$
|335>   Q  0.6645  10.55$  18.91$  7.87$
|336>   Q  -1.3290  10.34$  18.22$  8.32$
|337>   Q  0.6645  18.18$  14.08$  18.47$
|338>   Q  0.6645  17.9$  13.15$  19.7$
|339>   Q  -1.3290  18.33$  13.72$  19.25$
|340>   Q  0.6645  1.71$  13.67$  11.7$
|341>   Q  0.6645  2.66$  12.84$  10.67$
|342>   Q  -1.3290  2.22$  13.53$  11.01$
|343>   Q  0.6645  2.96$  10.91$  19.02$
|344>   Q  0.6645  3.91$  10.42$  20.15$
|345>   Q  -1.3290  3.55$  10.37$  19.4$
|346>   Q  0.6645  8.79$  8.66$  19.69$
|347>   Q  0.6645  10.12$  7.87$  19.82$
|348>   Q  -1.3290  9.33$  8.02$  19.55$
|349>   Q  0.6645  10.36$  2$  4.41$
|350>   Q  0.6645  10.38$  2.26$  5.96$
|351>   Q  -1.3290  10.62$  2.36$  5.14$
|352>   Q  0.6645  13.73$  9.72$  17.81$
|353>   Q  0.6645  13.62$  9.33$  19.29$
|354>   Q  -1.3290  13.49$  9.83$  18.63$
|355>   Q  0.6645  12.16$  14.32$  5.54$
|356>   Q  0.6645  11.63$  13.41$  4.5$
|357>   Q  -1.3290  12.09$  14.06$  4.79$
|358>   Q  0.6645  20.81$  9.02$  12.43$
|359>   Q  0.6645  20.45$  8.99$  13.99$
|360>   Q  -1.3290  20.76$  8.7$  13.25$
|361>   Q  0.6645  2.47$  19.61$  11.99$
|362>   Q  0.6645  3.32$  18.23$  11.91$
|363>   Q  -1.3290  2.86$  18.9$  12.29$
|364>   Q  0.6645  5.93$  4.8$  6.87$
|365>   Q  0.6645  5.78$  6.26$  6.77$
|366>   Q  -1.3290  5.54$  5.49$  6.65$
|367>   Q  0.6645  19.23$  13.97$  11.23$
|368>   Q  0.6645  17.72$  14.3$  10.81$
|369>   Q  -1.3290  18.37$  13.83$  11.19$
|370>   Q  0.6645  5.86$  14.96$  9.31$
|371>   Q  0.6645  6.48$  15.59$  10.5$
|372>   Q  -1.3290  6.08$  15.59$  9.76$
|373>   Q  0.6645  8.76$  2.39$  2.9$
|374>   Q  0.6645  9.49$  3.1$  1.71$
|375>   Q  -1.3290  9.07$  3.03$  2.47$
|376>   Q  0.6645  20.52$  11.05$  15.11$
|377>   Q  0.6645  21.28$  10.31$  16.29$
|378>   Q  -1.3290  21.2$  10.79$  15.57$
|379>   Q  0.6645  13.71$  19.46$  8.82$
|380>   Q  0.6645  14.65$  20.21$  7.83$
|381>   Q  -1.3290  14.4$  19.55$  8.3$
|382>   Q  0.6645  5.4$  3.46$  4.48$
|383>   Q  0.6645  6.34$  4.62$  4.19$
|384>   Q  -1.3290  5.72$  4.09$  4.02$
|385>   Q  0.6645  15.59$  12.78$  17.87$
|386>   Q  0.6645  15.72$  13.98$  18.79$
|387>   Q  -1.3290  15.39$  13.55$  18.16$
|388>   Q  0.6645  5.24$  14.26$  14.21$
|389>   Q  0.6645  5.38$  13.3$  15.4$
|390>   Q  -1.3290  5.64$  13.78$  14.77$
|391>   Q  0.6645  8.85$  2.71$  7.66$
|392>   Q  0.6645  9.22$  1.29$  8.04$
|393>   Q  -1.3290  9.32$  2.02$  7.62$
|394>   Q  0.6645  4.04$  16.11$  13.81$
|395>   Q  0.6645  3.35$  15.13$  12.85$
|396>   Q  -1.3290  3.95$  15.67$  13.12$
|397>   Q  0.6645  16.82$  11.73$  16.47$
|398>   Q  0.6645  15.66$  10.76$  16.78$
|399>   Q  -1.3290  16.33$  11.29$  16.96$
|400>   Q  0.6645  6.55$  6.22$  17.54$
|401>   Q  0.6645  5.52$  6.12$  18.58$
|402>   Q  -1.3290  5.77$  6.22$  17.8$
|403>   Q  0.6645  17.86$  10.63$  9.7$
|404>   Q  0.6645  18.36$  12.08$  10.11$
|405>   Q  -1.3290  18.21$  11.39$  9.59$
|406>   Q  0.6645  6.96$  14.33$  20.06$
|407>   Q  0.6645  7.77$  15.6$  20.53$
|408>   Q  -1.3290  7.25$  14.92$  20.61$
|409>   Q  0.6645  21.07$  12.67$  10.22$
|410>   Q  0.6645  21.73$  13.93$  9.65$
|411>   Q  -1.3290  21.12$  13.48$  10.01$
|412>   Q  0.6645  10.8$  7.4$  2.6$
|413>   Q  0.6645  10.03$  6.61$  1.63$
|414>   Q  -1.3290  10.16$  7.27$  2.11$
|415>   Q  0.6645  1.73$  14.49$  14.29$
|416>   Q  0.6645  1.25$  15.74$  13.61$
|417>   Q  -1.3290  1.51$  14.94$  13.62$
|418>   Q  0.6645  16.02$  7.42$  1.63$
|419>   Q  0.6645  16.02$  8.86$  1.34$
|420>   Q  -1.3290  15.87$  8.08$  1.13$
|421>   Q  0.6645  2.02$  11.07$  6.44$
|422>   Q  0.6645  1.81$  9.73$  7.22$
|423>   Q  -1.3290  2.22$  10.43$  6.95$
|424>   Q  0.6645  7.29$  9.58$  6.23$
|425>   Q  0.6645  7.32$  11$  5.82$
|426>   Q  -1.3290  7.64$  10.25$  5.9$
|427>   Q  0.6645  4.75$  19.11$  16.77$
|428>   Q  0.6645  4.83$  19.39$  15.24$
|429>   Q  -1.3290  4.71$  19.59$  16.08$
|430>   Q  0.6645  8.07$  4.7$  13.01$
|431>   Q  0.6645  8.38$  3.23$  12.33$
|432>   Q  -1.3290  8.55$  4.02$  12.73$
|433>   Q  0.6645  7.38$  12.3$  2.56$
|434>   Q  0.6645  8.11$  12.14$  3.96$
|435>   Q  -1.3290  7.6$  11.93$  3.31$
|436>   Q  0.6645  5.71$  15.95$  15.45$
|437>   Q  0.6645  4.97$  16.71$  16.48$
|438>   Q  -1.3290  5.15$  16.49$  15.69$
|439>   Q  0.6645  1.57$  5.9$  13.39$
|440>   Q  0.6645  0.84$  7.27$  13.12$
|441>   Q  -1.3290  1.45$  6.75$  13.41$
|442>   Q  0.6645  4.86$  12.75$  9.1$
|443>   Q  0.6645  6.44$  13.04$  9.54$
|444>   Q  -1.3290  5.68$  13.03$  9.04$
|445>   Q  0.6645  3.28$  4.96$  9.32$
|446>   Q  0.6645  3.85$  4.71$  7.94$
|447>   Q  -1.3290  3.29$  4.57$  8.57$
|448>   Q  0.6645  10.83$  8.34$  22.14$
|449>   Q  0.6645  10.97$  9.59$  21.17$
|450>   Q  -1.3290  11.11$  8.79$  21.46$
|451>   Q  0.6645  13.98$  19.86$  13$
|452>   Q  0.6645  13.87$  19.44$  14.58$
|453>   Q  -1.3290  13.6$  19.71$  13.77$
|454>   Q  0.6645  3.56$  10.45$  12.32$
|455>   Q  0.6645  5.04$  10.6$  12.04$
|456>   Q  -1.3290  4.28$  10.23$  11.97$
|457>   Q  0.6645  5.14$  17.56$  9.98$
|458>   Q  0.6645  4.22$  18.61$  9.25$
|459>   Q  -1.3290  4.62$  18.26$  9.94$
|460>   Q  0.6645  9.82$  21.41$  10.35$
|461>   Q  0.6645  8.34$  21.12$  9.72$
|462>   Q  -1.3290  9.08$  21.57$  9.88$
|463>   Q  0.6645  10.03$  12.26$  5.67$
|464>   Q  0.6645  9.74$  13.42$  4.74$
|465>   Q  -1.3290  9.93$  12.61$  4.9$
|466>   Q  0.6645  1.69$  7.63$  9.76$
|467>   Q  0.6645  2.52$  8.75$  10.1$
|468>   Q  -1.3290  1.9$  8.41$  9.71$
|469>   Q  0.6645  16.71$  6.08$  11.85$
|470>   Q  0.6645  17.4$  6$  10.46$
|471>   Q  -1.3290  17.35$  6.06$  11.3$
|472>   Q  0.6645  21.14$  14.62$  13.85$
|473>   Q  0.6645  19.72$  15.19$  13.95$
|474>   Q  -1.3290  20.31$  14.63$  13.71$
|475>   Q  0.6645  12.22$  16.8$  2.34$
|476>   Q  0.6645  11.89$  16.02$  3.52$
|477>   Q  -1.3290  11.71$  16.46$  2.86$
|478>   Q  0.6645  4.39$  17.63$  18.67$
|479>   Q  0.6645  5.86$  18.08$  18.36$
|480>   Q  -1.3290  5.08$  17.78$  18.17$
|481>   Q  0.6645  10$  0.15$  13.93$
|482>   Q  0.6645  9.87$  1.46$  13.17$
|483>   Q  -1.3290  10.28$  0.85$  13.55$
|484>   Q  0.6645  16.2$  3.48$  7.47$
|485>   Q  0.6645  17.65$  3.59$  7.22$
|486>   Q  -1.3290  16.87$  3.9$  7.23$
|487>   Q  0.6645  18.03$  8.5$  14.75$
|488>   Q  0.6645  18.89$  7.56$  15.69$
|489>   Q  -1.3290  18.61$  8.3$  15.36$
|490>   Q  0.6645  12.45$  1.59$  15.99$
|491>   Q  0.6645  11.33$  2.69$  15.69$
|492>   Q  -1.3290  12$  2.35$  16.08$
|493>   Q  0.6645  19.23$  17.44$  13.91$
|494>   Q  0.6645  19.9$  17.27$  12.62$
|495>   Q  -1.3290  19.89$  17.37$  13.43$
|496>   Q  0.6645  15.75$  3.48$  14.73$
|497>   Q  0.6645  14.9$  4.15$  15.7$
|498>   Q  -1.3290  15.42$  4.16$  15.08$
|499>   Q  0.6645  16.54$  9.89$  12.9$
|500>   Q  0.6645  16.22$  8.5$  13.59$
|501>   Q  -1.3290  16.73$  9.15$  13.28$
|502>   Q  0.6645  15.71$  6.15$  14.36$
|503>   Q  0.6645  14.89$  7.06$  13.34$
|504>   Q  -1.3290  15.39$  6.88$  14$
|505>   Q  0.6645  13.4$  -0.06$  14.52$
|506>   Q  0.6645  14.13$  1.36$  14.72$
|507>   Q  -1.3290  13.77$  0.61$  14.96$
|508>   Q  0.6645  8.3$  11.89$  0.89$
|509>   Q  0.6645  8.11$  13.33$  0.12$
|510>   Q  -1.3290  7.88$  12.56$  0.54$
|511>   Q  0.6645  4.71$  7.16$  10.71$
|512>   Q  0.6645  5.67$  8.27$  10.46$
|513>   Q  -1.3290  5.21$  7.62$  10.25$
|514>   Q  0.6645  5.34$  17.88$  14.24$
|515>   Q  0.6645  4.91$  19.01$  13.19$
|516>   Q  -1.3290  5.41$  18.57$  13.7$
|517>   Q  0.6645  5.87$  13.02$  18.48$
|518>   Q  0.6645  7.1$  12.35$  19.17$
|519>   Q  -1.3290  6.69$  12.79$  18.56$
|520>   Q  0.6645  10.4$  4.14$  13.74$
|521>   Q  0.6645  11.99$  3.86$  13.97$
|522>   Q  -1.3290  11.17$  4.21$  14.08$
|523>   Q  0.6645  3.01$  14.54$  7.06$
|524>   Q  0.6645  2.59$  15.28$  5.83$
|525>   Q  -1.3290  2.86$  14.6$  6.26$
|526>   Q  0.6645  9.81$  6.9$  6.91$
|527>   Q  0.6645  10.64$  5.92$  5.98$
|528>   Q  -1.3290  10.07$  6.55$  6.16$
|529>   Q  0.6645  16.6$  5.82$  3.39$
|530>   Q  0.6645  15.02$  5.8$  3.2$
|531>   Q  -1.3290  15.86$  5.75$  2.94$
|532>   Q  0.6645  18.55$  15.64$  16.73$
|533>   Q  0.6645  19.5$  14.47$  16.26$
|534>   Q  -1.3290  18.83$  14.82$  16.63$
|535>   Q  0.6645  13.91$  14.66$  -0.07$
|536>   Q  0.6645  15.34$  14.79$  0.25$
|537>   Q  -1.3290  14.55$  14.87$  0.42$
|538>   Q  0.6645  2.12$  11.9$  17.26$
|539>   Q  0.6645  1$  11.89$  18.08$
|540>   Q  -1.3290  1.79$  12.05$  17.95$
|541>   Q  0.6645  15.27$  20.79$  10.92$
|542>   Q  0.6645  15.45$  19.29$  11.55$
|543>   Q  -1.3290  15.15$  20.08$  11.44$
|544>   Q  0.6645  1.51$  10.7$  14.42$
|545>   Q  0.6645  2.36$  9.48$  14.16$
|546>   Q  -1.3290  2.2$  10.31$  14.15$
|547>   Q  0.6645  7.74$  21.06$  15.29$
|548>   Q  0.6645  6.39$  21.16$  16.12$
|549>   Q  -1.3290  7.01$  21.41$  15.58$
|550>   Q  0.6645  17.54$  8.48$  3.44$
|551>   Q  0.6645  18.71$  7.77$  3.9$
|552>   Q  -1.3290  18.35$  8.35$  3.46$
|553>   Q  0.6645  8.03$  17.83$  4.05$
|554>   Q  0.6645  8.15$  17.85$  5.6$
|555>   Q  -1.3290  7.78$  18.03$  4.86$
|556>   Q  0.6645  6.5$  6.94$  12.79$
|557>   Q  0.6645  8.07$  6.96$  13.21$
|558>   Q  -1.3290  7.36$  6.72$  12.81$
|559>   Q  0.6645  16.2$  19.69$  14.87$
|560>   Q  0.6645  15.43$  19.9$  16.16$
|561>   Q  -1.3290  15.59$  19.48$  15.42$
|562>   Q  0.6645  4.76$  6.5$  4.65$
|563>   Q  0.6645  5.15$  7.37$  3.54$
|564>   Q  -1.3290  4.59$  7.03$  4.05$
|565>   Q  0.6645  4.04$  10.76$  10.22$
|566>   Q  0.6645  3.24$  11.02$  8.95$
|567>   Q  -1.3290  3.67$  11.24$  9.64$
|568>   Q  0.6645  11.47$  11.55$  1.89$
|569>   Q  0.6645  10.19$  11.57$  2.94$
|570>   Q  -1.3290  10.63$  11.64$  2.17$
|571>   Q  0.6645  14.28$  11.15$  19.84$
|572>   Q  0.6645  14.3$  12.63$  20.3$
|573>   Q  -1.3290  14.47$  11.8$  20.34$
|574>   Q  0.6645  19.29$  11.13$  12.83$
|575>   Q  0.6645  19.72$  12.52$  13.38$
|576>   Q  -1.3290  19.52$  11.71$  13.4$
|577>   Q  0.6645  14.99$  11.06$  2.64$
|578>   Q  0.6645  14.89$  9.79$  3.56$
|579>   Q  -1.3290  15.05$  10.24$  2.83$
|580>   Q  0.6645  16.72$  2.24$  10.78$
|581>   Q  0.6645  17.75$  3.3$  10.62$
|582>   Q  -1.3290  17.12$  2.91$  11.02$
|583>   Q  0.6645  4.48$  5.85$  14.76$
|584>   Q  0.6645  4.7$  4.59$  15.35$
|585>   Q  -1.3290  4.28$  5.09$  14.89$
|586>   Q  0.6645  10.51$  14.4$  9.89$
|587>   Q  0.6645  9.15$  13.9$  9.37$
|588>   Q  -1.3290  9.96$  14.15$  9.32$
|589>   Q  0.6645  17.23$  15.13$  20.22$
|590>   Q  0.6645  16.07$  16.07$  19.69$
|591>   Q  -1.3290  16.4$  15.39$  20.11$
|592>   Q  0.6645  16.77$  15.17$  8.59$
|593>   Q  0.6645  16.76$  16.25$  9.59$
|594>   Q  -1.3290  16.85$  15.45$  9.34$
|595>   Q  0.6645  9.64$  3.87$  16.92$
|596>   Q  0.6645  10.74$  4.74$  16.32$
|597>   Q  -1.3290  10.06$  4.6$  16.83$
|598>   Q  0.6645  3.61$  4.93$  11.44$
|599>   Q  0.6645  2.1$  5.18$  11.49$
|600>   Q  -1.3290  2.89$  5.3$  11.23$
|601>   Q  0.6645  13.31$  7.36$  3.51$
|602>   Q  0.6645  12.76$  5.98$  3.82$
|603>   Q  -1.3290  13.38$  6.57$  3.76$
|604>   Q  0.6645  8.6$  6.09$  9.53$
|605>   Q  0.6645  8.55$  5.89$  10.96$
|606>   Q  -1.3290  8.51$  5.63$  10.22$
|607>   Q  0.6645  17.06$  7.3$  17.31$
|608>   Q  0.6645  17.14$  5.9$  16.89$
|609>   Q  -1.3290  17.11$  6.49$  17.44$
|610>   Q  0.6645  7.16$  15.25$  12.77$
|611>   Q  0.6645  5.75$  15.19$  12.2$
|612>   Q  -1.3290  6.59$  15.08$  12.21$
|613>   Q  0.6645  4.6$  11.13$  4.88$
|614>   Q  0.6645  5.8$  11.8$  4.18$
|615>   Q  -1.3290  5.09$  11.8$  4.67$
|616>   Q  0.6645  14.38$  8.48$  5.05$
|617>   Q  0.6645  15.5$  9.5$  5.45$
|618>   Q  -1.3290  15.18$  8.83$  5.04$
|619>   Q  0.6645  17.47$  9.06$  8.29$
|620>   Q  0.6645  16.37$  8.12$  7.69$
|621>   Q  -1.3290  16.68$  8.82$  8.09$
|622>   Q  0.6645  10.71$  4.62$  3.07$
|623>   Q  0.6645  11.19$  4.11$  4.4$
|624>   Q  -1.3290  11.16$  4.66$  3.78$
|625>   Q  0.6645  14.89$  17.58$  13.42$
|626>   Q  0.6645  16.24$  16.88$  13.12$
|627>   Q  -1.3290  15.56$  17.37$  12.94$
|628>   Q  0.6645  4.27$  14.54$  2.8$
|629>   Q  0.6645  4.56$  13.21$  3.35$
|630>   Q  -1.3290  4.24$  13.73$  2.8$
|631>   Q  0.6645  5.94$  3.46$  10.68$
|632>   Q  0.6645  6.74$  4.49$  10.01$
|633>   Q  -1.3290  6.3$  3.8$  10.03$
|634>   Q  0.6645  3.54$  7.04$  12.74$
|635>   Q  0.6645  4.47$  8.32$  12.65$
|636>   Q  -1.3290  4.22$  7.55$  12.89$
|637>   Q  0.6645  7.24$  5.47$  15.43$
|638>   Q  0.6645  7.42$  3.93$  15.93$
|639>   Q  -1.3290  7.01$  4.64$  15.6$
|640>   Q  0.6645  17.98$  11.85$  6.08$
|641>   Q  0.6645  18.4$  12.31$  7.58$
|642>   Q  -1.3290  18.5$  12.06$  6.73$
|643>   Q  0.6645  15.05$  16.37$  4.66$
|644>   Q  0.6645  14.04$  15.28$  4.79$
|645>   Q  -1.3290  14.79$  15.63$  4.9$
|646>   Q  0.6645  18.86$  8.15$  10.28$
|647>   Q  0.6645  18.37$  8.58$  11.7$
|648>   Q  -1.3290  18.6$  8.68$  10.9$
|649>   Q  0.6645  11.91$  18.39$  9.37$
|650>   Q  0.6645  13.08$  18.18$  10.39$
|651>   Q  -1.3290  12.44$  18.6$  10$
|652>   Q  0.6645  15.04$  13.95$  3.55$
|653>   Q  0.6645  16.23$  13.48$  2.63$
|654>   Q  -1.3290  15.68$  13.45$  3.27$
|655>   Q  0.6645  8.18$  0.72$  11.27$
|656>   Q  0.6645  7.06$  1.24$  12.23$
|657>   Q  -1.3290  7.82$  1.22$  11.88$
|658>   Q  0.6645  16.41$  15.03$  6.05$
|659>   Q  0.6645  17.61$  14.2$  6.34$
|660>   Q  -1.3290  17.06$  14.77$  6.51$
|661>   Q  0.6645  17.78$  10.07$  17.69$
|662>   Q  0.6645  18.78$  9.43$  16.87$
|663>   Q  -1.3290  18.55$  9.83$  17.52$
|664>   Q  0.6645  8.49$  17.79$  20.13$
|665>   Q  0.6645  8.75$  17.78$  21.73$
|666>   Q  -1.3290  8.79$  17.51$  20.89$
|667>   Q  0.6645  19.85$  7.77$  6.53$
|668>   Q  0.6645  20.57$  6.48$  6.8$
|669>   Q  -1.3290  19.99$  6.96$  6.43$
|670>   Q  0.6645  18.7$  6.17$  5.14$
|671>   Q  0.6645  19.04$  5.68$  3.75$
|672>   Q  -1.3290  18.5$  5.84$  4.41$
|673>   Q  0.6645  20.17$  10.07$  10.45$
|674>   Q  0.6645  21.65$  10.05$  10.14$
|675>   Q  -1.3290  20.98$  10.3$  10.6$
|676>   Q  0.6645  9.96$  14.48$  20.88$
|677>   Q  0.6645  9.98$  14.29$  19.36$
|678>   Q  -1.3290  10.23$  14.16$  20.15$
|679>   Q  0.6645  8.4$  6.46$  20.73$
|680>   Q  0.6645  7.5$  6.31$  21.99$
|681>   Q  -1.3290  7.99$  6.04$  21.34$
|682>   Q  0.6645  14.27$  4.8$  17.94$
|683>   Q  0.6645  13.8$  3.27$  17.61$
|684>   Q  -1.3290  14.32$  3.97$  17.65$
|685> *
|686> 
|687>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.790000   11.700000   12.710000
  H     12.440000   11.790000   11.850000
  H     12.390000   11.710000   13.580000
  C     10.740000   10.540000   12.530000
  H     11.310000    9.670000   12.850000
  H     10.040000   10.700000   13.370000
  C     10.130000   10.260000   11.110000
  H      9.750000   11.180000   10.780000
  H      9.250000    9.630000   11.200000
  C     11.070000    9.760000   10.160000
  H     11.220000    8.750000   10.520000
  H     12.010000   10.310000   10.160000
  O     10.510000    9.610000    8.810000
  H     11.240000    9.580000    8.110000
  O     10.980000   12.940000   12.740000
  H     10.260000   12.930000   13.340000
  O     12.540000    9.270000    6.730000
  H     11.850000    9.220000    6.110000
  H     12.830000    8.450000    7.200000
  O     13.910000   11.870000    7.270000
  H     13.380000   11.190000    6.880000
  H     13.390000   12.670000    7.450000
  O     13.450000    9.290000   13.990000
  H     12.820000    8.530000   14.080000
  H     13.340000    9.830000   14.800000
  O     10.260000   12.300000   16.690000
  H     10.010000   11.390000   16.790000
  H      9.670000   12.660000   16.010000
  O     14.770000   12.700000   13.960000
  H     14.970000   12.250000   13.140000
  H     15.600000   13.000000   14.380000
  O     10.400000    9.250000    4.880000
  H     10.290000    8.300000    5.140000
  H      9.610000    9.690000    5.120000
  O     12.390000    6.130000   10.930000
  H     13.200000    5.820000   11.320000
  H     11.790000    5.400000   10.770000
  O     12.500000   14.170000   17.260000
  H     13.340000   13.800000   17.730000
  H     11.800000   13.500000   17.220000
  O     13.630000   11.120000   16.030000
  H     13.100000   11.520000   16.660000
  H     13.990000   11.860000   15.460000
  O     11.380000    7.260000   13.570000
  H     11.550000    6.390000   13.890000
  H     11.560000    7.180000   12.630000
  O     16.330000   11.390000   11.890000
  H     16.910000   12.180000   11.930000
  H     15.820000   11.560000   11.080000
  O     13.410000   15.500000   13.850000
  H     12.720000   15.490000   13.180000
  H     13.500000   14.620000   14.120000
  O      7.740000   12.470000   10.420000
  H      7.460000   12.910000   11.270000
  H      7.680000   11.490000   10.670000
  O      6.950000    9.970000    9.390000
  H      7.380000    9.320000    8.830000
  H      6.370000   10.490000    8.780000
  O     14.640000    8.310000   16.750000
  H     14.760000    7.970000   15.830000
  H     14.490000    7.590000   17.370000
  O      8.820000   13.600000   14.840000
  H      7.850000   13.640000   14.820000
  H      9.120000   14.430000   14.420000
  O      8.740000   14.580000   17.960000
  H      7.850000   14.180000   18.030000
  H      9.370000   13.930000   17.540000
  O      8.880000    7.490000    8.510000
  H      9.470000    8.340000    8.610000
  H      8.360000    7.610000    7.730000
  O     12.440000   14.520000    7.510000
  H     12.860000   15.390000    7.710000
  H     11.560000   14.520000    7.900000
  O     10.270000   11.890000    7.270000
  H     10.100000   11.090000    7.720000
  H     10.570000   12.500000    7.940000
  O     14.970000   10.620000    9.650000
  H     14.530000   11.120000    8.930000
  H     15.590000   10.080000    9.130000
  O      9.020000    7.690000   14.590000
  H      8.990000    7.420000   15.510000
  H      9.920000    7.600000   14.320000
  O      7.810000   10.310000   14.600000
  H      7.290000   10.520000   15.390000
  H      7.890000    9.310000   14.630000
  O     14.130000    8.640000   11.550000
  H     14.080000    9.140000   12.430000
  H     14.620000    9.290000   11.020000
  O     11.550000   15.110000   11.350000
  H     11.620000   14.210000   11.790000
  H     12.380000   15.280000   10.900000
  O     17.340000   12.660000   15.090000
  H     17.860000   13.390000   15.380000
  H     17.810000   12.120000   14.420000
  O     13.270000    7.170000    8.440000
  H     12.920000    7.150000    9.330000
  H     14.210000    6.970000    8.340000
  O     16.000000   11.570000    5.530000
  H     15.880000   12.020000    4.690000
  H     15.400000   11.840000    6.210000
  Q     11.560000   10.770000   19.250000
  Q     11.120000   12.010000   20.040000
  Q     11.090000   11.190000   19.750000
  Q     11.450000    2.490000   17.930000
  Q     11.720000    1.430000   19.040000
  Q     11.500000    2.190000   18.720000
  Q     19.060000   16.000000    8.210000
  Q     20.360000   16.660000    8.120000
  Q     19.560000   16.540000    7.870000
  Q      6.850000    3.310000    8.210000
  Q      6.650000    2.310000    6.970000
  Q      6.940000    2.960000    7.420000
  Q     18.230000   19.360000   11.990000
  Q     18.130000   18.620000   10.590000
  Q     18.490000   18.900000   11.340000
  Q      9.300000    9.660000    2.150000
  Q      7.830000   10.130000    2.440000
  Q      8.450000    9.740000    2.010000
  Q      8.610000   14.950000    2.720000
  Q      7.210000   15.530000    3.120000
  Q      8.030000   15.270000    3.240000
  Q     14.480000    3.250000    2.630000
  Q     13.130000    3.400000    3.500000
  Q     13.720000    3.040000    3.000000
  Q     19.990000    6.630000   12.800000
  Q     18.940000    5.820000   12.160000
  Q     19.650000    5.920000   12.590000
  Q      9.580000   19.370000   14.750000
  Q      8.950000   20.000000   13.360000
  Q      9.220000   19.980000   14.220000
  Q     11.870000   15.780000   16.630000
  Q     11.710000   16.840000   15.400000
  Q     11.670000   16.530000   16.240000
  Q     15.710000    7.110000    6.140000
  Q     16.060000    5.760000    6.940000
  Q     15.780000    6.560000    6.800000
  Q      5.220000    0.700000   10.120000
  Q      5.490000    1.970000    9.160000
  Q      5.220000    1.180000    9.390000
  Q     19.140000    5.810000   14.420000
  Q     19.710000    5.730000   15.840000
  Q     19.080000    5.760000   15.250000
  Q      7.700000   18.880000    8.080000
  Q      6.440000   19.360000    8.720000
  Q      7.220000   19.440000    8.500000
  Q      4.760000   18.780000    6.830000
  Q      4.950000   17.240000    7.010000
  Q      4.710000   18.020000    7.240000
  Q      4.730000    4.270000   13.140000
  Q      5.270000    2.990000   12.740000
  Q      5.000000    3.720000   12.590000
  Q      6.150000   12.460000   13.330000
  Q      7.010000   11.360000   13.390000
  Q      6.470000   11.820000   12.990000
  Q     18.960000    6.600000    8.120000
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  Q      9.960000    4.250000    9.970000
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  Q     10.670000    4.020000    9.580000
  Q     13.930000    6.770000   19.690000
  Q     15.220000    6.270000   19.090000
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  Q     11.780000   18.050000   19.820000
  Q     10.670000   17.790000   20.770000
  Q     11.470000   17.960000   20.570000
  Q      4.360000    8.500000    5.200000
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  Q      4.770000   15.100000    5.890000
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  Q     15.560000    4.180000   11.860000
  Q     14.980000    4.550000   12.280000
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  Q     12.110000    0.900000   10.620000
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  Q     11.680000   20.230000   11.080000
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  Q      4.210000   13.500000   19.780000
  Q      4.390000   14.110000   19.220000
  Q     10.100000   17.720000   10.510000
  Q      9.890000   16.480000   11.400000
  Q      9.760000   17.250000   11.120000
  Q      8.590000   14.300000    6.350000
  Q      8.880000   15.310000    5.190000
  Q      8.970000   14.960000    5.970000
  Q     17.250000   17.880000   16.090000
  Q     18.630000   18.090000   16.920000
  Q     18.010000   17.670000   16.460000
  Q      6.620000   13.110000    7.370000
  Q      6.130000   12.960000    6.010000
  Q      6.730000   13.090000    6.550000
  Q      8.440000    4.750000    3.380000
  Q      8.740000    5.900000    4.250000
  Q      8.260000    5.480000    3.740000
  Q      4.360000   11.570000   16.430000
  Q      3.350000   11.280000   15.180000
  Q      3.730000   11.710000   15.850000
  Q      7.500000   16.830000    8.320000
  Q      8.480000   16.350000    7.170000
  Q      8.100000   16.910000    7.710000
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  Q     10.090000   14.300000    1.580000
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  Q     14.340000    8.200000   21.650000
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  Q      2.760000   14.210000   16.550000
  Q      2.160000   15.620000   16.550000
  Q      2.250000   14.810000   16.270000
  Q      3.470000   16.380000    9.190000
  Q      2.520000   15.180000    9.670000
  Q      2.790000   15.800000    9.140000
  Q      8.980000    6.170000   17.050000
  Q      8.740000    7.400000   17.770000
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  Q      8.840000   10.770000   19.770000
  Q      7.720000   10.550000   20.740000
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  Q     15.720000   16.990000   17.510000
  Q     15.770000   17.500000   18.240000
  Q      8.540000   16.590000   14.530000
  Q      8.390000   17.020000   13.100000
  Q      8.580000   16.470000   13.680000
  Q     17.060000   18.140000    8.370000
  Q     15.960000   18.580000    9.300000
  Q     16.700000   18.260000    9.100000
  Q     14.550000   15.790000   15.510000
  Q     15.300000   14.840000   16.440000
  Q     15.210000   15.520000   15.940000
  Q     17.580000   10.980000   20.930000
  Q     16.150000   11.640000   20.730000
  Q     16.990000   11.600000   20.880000
  Q     17.010000   15.560000   14.610000
  Q     17.570000   14.610000   13.480000
  Q     17.430000   15.390000   13.860000
  Q      8.140000   19.050000   11.280000
  Q      7.120000   19.190000   12.410000
  Q      7.670000   19.450000   11.840000
  Q      8.170000   15.740000   16.620000
  Q      8.290000   17.280000   16.690000
  Q      7.970000   16.520000   16.400000
  Q      8.130000    1.760000   15.960000
  Q      8.490000    2.270000   17.420000
  Q      8.510000    2.270000   16.550000
  Q     14.590000   16.190000    9.800000
  Q     14.680000   16.720000   11.320000
  Q     14.310000   16.500000   10.570000
  Q     14.390000    1.670000    7.460000
  Q     13.990000    2.350000    8.840000
  Q     14.490000    2.160000    8.140000
  Q      5.530000    8.450000    6.970000
  Q      6.130000    7.950000    8.310000
  Q      6.090000    8.090000    7.490000
  Q      8.030000   19.600000   18.900000
  Q      6.640000   19.630000   19.420000
  Q      7.340000   19.250000   19.190000
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  Q     12.990000    2.470000   13.000000
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  Q     13.710000   12.820000    1.560000
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  Q      6.230000   11.180000   17.440000
  Q      5.570000    9.930000   16.930000
  Q      6.000000   10.640000   16.870000
  Q     12.730000    4.240000    7.190000
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  Q      3.950000    9.070000   17.890000
  Q      4.750000    7.800000   17.410000
  Q      4.330000    8.540000   17.330000
  Q     13.750000   15.100000   19.570000
  Q     12.390000   14.280000   20.070000
  Q     13.240000   14.500000   19.970000
  Q      7.370000    8.040000    1.930000
  Q      7.010000    6.640000    2.510000
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  Q     12.030000   18.660000   13.720000
  Q     10.900000   17.890000   12.860000
  Q     11.360000   18.100000   13.560000
  Q      9.780000   17.610000    8.120000
  Q     10.550000   18.910000    7.870000
  Q     10.340000   18.220000    8.320000
  Q     18.180000   14.080000   18.470000
  Q     17.900000   13.150000   19.700000
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  Q      1.710000   13.670000   11.700000
  Q      2.660000   12.840000   10.670000
  Q      2.220000   13.530000   11.010000
  Q      2.960000   10.910000   19.020000
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  Q      8.790000    8.660000   19.690000
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  Q     13.490000    9.830000   18.630000
  Q     12.160000   14.320000    5.540000
  Q     11.630000   13.410000    4.500000
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  Q      2.470000   19.610000   11.990000
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  Q      2.860000   18.900000   12.290000
  Q      5.930000    4.800000    6.870000
  Q      5.780000    6.260000    6.770000
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  Q      5.860000   14.960000    9.310000
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  Q      6.080000   15.590000    9.760000
  Q      8.760000    2.390000    2.900000
  Q      9.490000    3.100000    1.710000
  Q      9.070000    3.030000    2.470000
  Q     20.520000   11.050000   15.110000
  Q     21.280000   10.310000   16.290000
  Q     21.200000   10.790000   15.570000
  Q     13.710000   19.460000    8.820000
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  Q      5.400000    3.460000    4.480000
  Q      6.340000    4.620000    4.190000
  Q      5.720000    4.090000    4.020000
  Q     15.590000   12.780000   17.870000
  Q     15.720000   13.980000   18.790000
  Q     15.390000   13.550000   18.160000
  Q      5.240000   14.260000   14.210000
  Q      5.380000   13.300000   15.400000
  Q      5.640000   13.780000   14.770000
  Q      8.850000    2.710000    7.660000
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  Q      4.040000   16.110000   13.810000
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  Q      7.160000   15.250000   12.770000
  Q      5.750000   15.190000   12.200000
  Q      6.590000   15.080000   12.210000
  Q      4.600000   11.130000    4.880000
  Q      5.800000   11.800000    4.180000
  Q      5.090000   11.800000    4.670000
  Q     14.380000    8.480000    5.050000
  Q     15.500000    9.500000    5.450000
  Q     15.180000    8.830000    5.040000
  Q     17.470000    9.060000    8.290000
  Q     16.370000    8.120000    7.690000
  Q     16.680000    8.820000    8.090000
  Q     10.710000    4.620000    3.070000
  Q     11.190000    4.110000    4.400000
  Q     11.160000    4.660000    3.780000
  Q     14.890000   17.580000   13.420000
  Q     16.240000   16.880000   13.120000
  Q     15.560000   17.370000   12.940000
  Q      4.270000   14.540000    2.800000
  Q      4.560000   13.210000    3.350000
  Q      4.240000   13.730000    2.800000
  Q      5.940000    3.460000   10.680000
  Q      6.740000    4.490000   10.010000
  Q      6.300000    3.800000   10.030000
  Q      3.540000    7.040000   12.740000
  Q      4.470000    8.320000   12.650000
  Q      4.220000    7.550000   12.890000
  Q      7.240000    5.470000   15.430000
  Q      7.420000    3.930000   15.930000
  Q      7.010000    4.640000   15.600000
  Q     17.980000   11.850000    6.080000
  Q     18.400000   12.310000    7.580000
  Q     18.500000   12.060000    6.730000
  Q     15.050000   16.370000    4.660000
  Q     14.040000   15.280000    4.790000
  Q     14.790000   15.630000    4.900000
  Q     18.860000    8.150000   10.280000
  Q     18.370000    8.580000   11.700000
  Q     18.600000    8.680000   10.900000
  Q     11.910000   18.390000    9.370000
  Q     13.080000   18.180000   10.390000
  Q     12.440000   18.600000   10.000000
  Q     15.040000   13.950000    3.550000
  Q     16.230000   13.480000    2.630000
  Q     15.680000   13.450000    3.270000
  Q      8.180000    0.720000   11.270000
  Q      7.060000    1.240000   12.230000
  Q      7.820000    1.220000   11.880000
  Q     16.410000   15.030000    6.050000
  Q     17.610000   14.200000    6.340000
  Q     17.060000   14.770000    6.510000
  Q     17.780000   10.070000   17.690000
  Q     18.780000    9.430000   16.870000
  Q     18.550000    9.830000   17.520000
  Q      8.490000   17.790000   20.130000
  Q      8.750000   17.780000   21.730000
  Q      8.790000   17.510000   20.890000
  Q     19.850000    7.770000    6.530000
  Q     20.570000    6.480000    6.800000
  Q     19.990000    6.960000    6.430000
  Q     18.700000    6.170000    5.140000
  Q     19.040000    5.680000    3.750000
  Q     18.500000    5.840000    4.410000
  Q     20.170000   10.070000   10.450000
  Q     21.650000   10.050000   10.140000
  Q     20.980000   10.300000   10.600000
  Q      9.960000   14.480000   20.880000
  Q      9.980000   14.290000   19.360000
  Q     10.230000   14.160000   20.150000
  Q      8.400000    6.460000   20.730000
  Q      7.500000    6.310000   21.990000
  Q      7.990000    6.040000   21.340000
  Q     14.270000    4.800000   17.940000
  Q     13.800000    3.270000   17.610000
  Q     14.320000    3.970000   17.650000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.279871   22.109796   24.018419
   1 H     1.0000    0     1.008   23.508193   22.279871   22.393255
   2 H     1.0000    0     1.008   23.413707   22.128693   25.662481
   3 C     6.0000    0    12.011   20.295659   19.917713   23.678268
   4 H     1.0000    0     1.008   21.372803   18.273652   24.282981
   5 H     1.0000    0     1.008   18.972850   20.220070   25.265638
   6 C     6.0000    0    12.011   19.142926   19.388590   20.994857
   7 H     1.0000    0     1.008   18.424830   21.127138   20.371248
   8 H     1.0000    0     1.008   17.479967   18.198063   21.164933
   9 C     6.0000    0    12.011   20.919268   18.443727   19.199618
  10 H     1.0000    0     1.008   21.202727   16.535104   19.879919
  11 H     1.0000    0     1.008   22.695611   19.483076   19.199618
  12 O     8.0000    0    15.999   19.861022   18.160268   16.648487
  13 H     1.0000    0     1.008   21.240522   18.103576   15.325679
  14 O     8.0000    0    15.999   20.749193   24.453056   24.075111
  15 H     1.0000    0     1.008   19.388590   24.434159   25.208947
  16 O     8.0000    0    15.999   23.697166   17.517761   12.717857
  17 H     1.0000    0     1.008   22.393255   17.423275   11.546227
  18 H     1.0000    0     1.008   24.245186   15.968186   13.606028
  19 O     8.0000    0    15.999   26.286091   22.431049   13.738309
  20 H     1.0000    0     1.008   25.284536   21.146035   13.001316
  21 H     1.0000    0     1.008   25.303433   23.942830   14.078460
  22 O     8.0000    0    15.999   25.416817   17.555556   26.437269
  23 H     1.0000    0     1.008   24.226289   16.119364   26.607344
  24 H     1.0000    0     1.008   25.208947   18.576008   27.967947
  25 O     8.0000    0    15.999   19.388590   23.243631   31.539529
  26 H     1.0000    0     1.008   18.916159   21.523981   31.728502
  27 H     1.0000    0     1.008   18.273652   23.923933   30.254515
  28 O     8.0000    0    15.999   27.911255   23.999522   26.380577
  29 H     1.0000    0     1.008   28.289200   23.149145   24.831001
  30 H     1.0000    0     1.008   29.479728   24.566440   27.174262
  31 O     8.0000    0    15.999   19.653152   17.479967    9.221864
  32 H     1.0000    0     1.008   19.445282   15.684727    9.713192
  33 H     1.0000    0     1.008   18.160268   18.311446    9.675398
  34 O     8.0000    0    15.999   23.413707   11.584021   20.654707
  35 H     1.0000    0     1.008   24.944385   10.998206   21.391700
  36 H     1.0000    0     1.008   22.279871   10.204521   20.352350
  37 O     8.0000    0    15.999   23.621577   26.777419   32.616673
  38 H     1.0000    0     1.008   25.208947   26.078221   33.504844
  39 H     1.0000    0     1.008   22.298768   25.511303   32.541084
  40 O     8.0000    0    15.999   25.756967   21.013755   30.292310
  41 H     1.0000    0     1.008   24.755412   21.769645   31.482837
  42 H     1.0000    0     1.008   26.437269   22.412152   29.215166
  43 O     8.0000    0    15.999   21.505083   13.719412   25.643584
  44 H     1.0000    0     1.008   21.826337   12.075350   26.248296
  45 H     1.0000    0     1.008   21.845234   13.568234   23.867241
  46 O     8.0000    0    15.999   30.859228   21.523981   22.468844
  47 H     1.0000    0     1.008   31.955269   23.016864   22.544433
  48 H     1.0000    0     1.008   29.895467   21.845234   20.938166
  49 O     8.0000    0    15.999   25.341227   29.290755   26.172707
  50 H     1.0000    0     1.008   24.037316   29.271858   24.906590
  51 H     1.0000    0     1.008   25.511303   27.627796   26.682933
  52 O     8.0000    0    15.999   14.626480   23.564885   19.690946
  53 H     1.0000    0     1.008   14.097357   24.396364   21.297214
  54 H     1.0000    0     1.008   14.513097   21.712953   20.163378
  55 O     8.0000    0    15.999   13.133597   18.840570   17.744528
  56 H     1.0000    0     1.008   13.946179   17.612248   16.686282
  57 H     1.0000    0     1.008   12.037555   19.823227   16.591795
  58 O     8.0000    0    15.999   27.665591   15.703624   31.652913
  59 H     1.0000    0     1.008   27.892358   15.061117   29.914365
  60 H     1.0000    0     1.008   27.382132   14.343021   32.824543
  61 O     8.0000    0    15.999   16.667385   25.700275   28.043536
  62 H     1.0000    0     1.008   14.834350   25.775864   28.005741
  63 H     1.0000    0     1.008   17.234302   27.268748   27.249851
  64 O     8.0000    0    15.999   16.516206   27.552207   33.939481
  65 H     1.0000    0     1.008   14.834350   26.796317   34.071762
  66 H     1.0000    0     1.008   17.706734   26.323885   33.145796
  67 O     8.0000    0    15.999   16.780768   14.154049   16.081569
  68 H     1.0000    0     1.008   17.895706   15.760316   16.270542
  69 H     1.0000    0     1.008   15.798110   14.380816   14.607583
  70 O     8.0000    0    15.999   23.508193   27.438823   14.191843
  71 H     1.0000    0     1.008   24.301878   29.082885   14.569788
  72 H     1.0000    0     1.008   21.845234   27.438823   14.928836
  73 O     8.0000    0    15.999   19.407487   22.468844   13.738309
  74 H     1.0000    0     1.008   19.086234   20.957063   14.588686
  75 H     1.0000    0     1.008   19.974405   23.621577   15.004426
  76 O     8.0000    0    15.999   28.289200   20.068892   18.235857
  77 H     1.0000    0     1.008   27.457721   21.013755   16.875254
  78 H     1.0000    0     1.008   29.460830   19.048439   17.253200
  79 O     8.0000    0    15.999   17.045330   14.531994   27.571104
  80 H     1.0000    0     1.008   16.988638   14.021768   29.309652
  81 H     1.0000    0     1.008   18.746083   14.361919   27.060878
  82 O     8.0000    0    15.999   14.758761   19.483076   27.590002
  83 H     1.0000    0     1.008   13.776104   19.879919   29.082885
  84 H     1.0000    0     1.008   14.909939   17.593350   27.646693
  85 O     8.0000    0    15.999   26.701830   16.327234   21.826337
  86 H     1.0000    0     1.008   26.607344   17.272097   23.489296
  87 H     1.0000    0     1.008   27.627796   17.555556   20.824782
  88 O     8.0000    0    15.999   21.826337   28.553762   21.448392
  89 H     1.0000    0     1.008   21.958618   26.853008   22.279871
  90 H     1.0000    0     1.008   23.394810   28.875015   20.598015
  91 O     8.0000    0    15.999   32.767851   23.923933   28.515967
  92 H     1.0000    0     1.008   33.750509   25.303433   29.063988
  93 H     1.0000    0     1.008   33.656022   22.903481   27.249851
  94 O     8.0000    0    15.999   25.076666   13.549336   15.949289
  95 H     1.0000    0     1.008   24.415262   13.511542   17.631145
  96 H     1.0000    0     1.008   26.853008   13.171391   15.760316
  97 O     8.0000    0    15.999   30.235618   21.864131   10.450186
  98 H     1.0000    0     1.008   30.008851   22.714508    8.862816
  99 H     1.0000    0     1.008   29.101782   22.374357   11.735199
 100 Q     0.6645    0     0.000   21.845234   20.352350   36.377228
 101 Q     0.6645    0     0.000   21.013755   22.695611   37.870112
 102 Q    -1.3290    0     0.000   20.957063   21.146035   37.322091
 103 Q     0.6645    0     0.000   21.637364    4.705418   33.882790
 104 Q     0.6645    0     0.000   22.147590    2.702308   35.980386
 105 Q    -1.3290    0     0.000   21.731851    4.138500   35.375673
 106 Q     0.6645    0     0.000   36.018180   30.235618   15.514652
 107 Q     0.6645    0     0.000   38.474824   31.482837   15.344576
 108 Q    -1.3290    0     0.000   36.963043   31.256070   14.872145
 109 Q     0.6645    0     0.000   12.944624    6.254994   15.514652
 110 Q     0.6645    0     0.000   12.566679    4.365267   13.171391
 111 Q    -1.3290    0     0.000   13.114699    5.593589   14.021768
 112 Q     0.6645    0     0.000   34.449707   36.585098   22.657816
 113 Q     0.6645    0     0.000   34.260735   35.186701   20.012200
 114 Q    -1.3290    0     0.000   34.941036   35.715824   21.429494
 115 Q     0.6645    0     0.000   17.574453   18.254754    4.062911
 116 Q     0.6645    0     0.000   14.796556   19.142926    4.610932
 117 Q    -1.3290    0     0.000   15.968186   18.405933    3.798350
 118 Q     0.6645    0     0.000   16.270542   28.251406    5.140055
 119 Q     0.6645    0     0.000   13.624925   29.347447    5.895946
 120 Q    -1.3290    0     0.000   15.174501   28.856118    6.122713
 121 Q     0.6645    0     0.000   27.363234    6.141610    4.969980
 122 Q     0.6645    0     0.000   24.812104    6.425069    6.614041
 123 Q    -1.3290    0     0.000   25.927043    5.744767    5.669178
 124 Q     0.6645    0     0.000   37.775625   12.528884   24.188495
 125 Q     0.6645    0     0.000   35.791413   10.998206   22.979070
 126 Q    -1.3290    0     0.000   37.133119   11.187179   23.791652
 127 Q     0.6645    0     0.000   18.103576   36.603995   27.873460
 128 Q     0.6645    0     0.000   16.913049   37.794523   25.246741
 129 Q    -1.3290    0     0.000   17.423275   37.756728   26.871906
 130 Q     0.6645    0     0.000   22.431049   29.819878   31.426146
 131 Q     0.6645    0     0.000   22.128693   31.822988   29.101782
 132 Q    -1.3290    0     0.000   22.053104   31.237173   30.689152
 133 Q     0.6645    0     0.000   29.687598   13.435953   11.602918
 134 Q     0.6645    0     0.000   30.349002   10.884823   13.114699
 135 Q    -1.3290    0     0.000   29.819878   12.396603   12.850138
 136 Q     0.6645    0     0.000    9.864370    1.322808   19.124028
 137 Q     0.6645    0     0.000   10.374596    3.722760   17.309891
 138 Q    -1.3290    0     0.000    9.864370    2.229877   17.744528
 139 Q     0.6645    0     0.000   36.169358   10.979309   27.249851
 140 Q     0.6645    0     0.000   37.246502   10.828131   29.933262
 141 Q    -1.3290    0     0.000   36.055975   10.884823   28.818324
 142 Q     0.6645    0     0.000   14.550891   35.678029   15.268987
 143 Q     0.6645    0     0.000   12.169836   36.585098   16.478412
 144 Q    -1.3290    0     0.000   13.643823   36.736276   16.062672
 145 Q     0.6645    0     0.000    8.995096   35.489057   12.906829
 146 Q     0.6645    0     0.000    9.354144   32.578879   13.246980
 147 Q    -1.3290    0     0.000    8.900610   34.052865   13.681617
 148 Q     0.6645    0     0.000    8.938405    8.069131   24.831001
 149 Q     0.6645    0     0.000    9.958857    5.650281   24.075111
 150 Q    -1.3290    0     0.000    9.448631    7.029781   23.791652
 151 Q     0.6645    0     0.000   11.621816   23.545988   25.190049
 152 Q     0.6645    0     0.000   13.246980   21.467289   25.303433
 153 Q    -1.3290    0     0.000   12.226528   22.336563   24.547542
 154 Q     0.6645    0     0.000   35.829207   12.472192   15.344576
 155 Q     0.6645    0     0.000   36.018180   10.771439   17.725631
 156 Q    -1.3290    0     0.000   35.923694   12.113145   16.875254
 157 Q     0.6645    0     0.000    5.272336   15.571343   30.859228
 158 Q     0.6645    0     0.000    3.609377   14.267432   28.818324
 159 Q    -1.3290    0     0.000    3.873939   14.928836   30.235618
 160 Q     0.6645    0     0.000   39.041742   17.763426   13.908384
 161 Q     0.6645    0     0.000   36.717379   19.577563   13.757206
 162 Q    -1.3290    0     0.000   37.454372   18.198063   13.983973
 163 Q     0.6645    0     0.000   25.738070   34.978831   34.903242
 164 Q     0.6645    0     0.000   23.470399   33.996173   33.429255
 165 Q    -1.3290    0     0.000   24.188495   34.997728   34.411913
 166 Q     0.6645    0     0.000   18.821672    8.031336   18.840570
 167 Q     0.6645    0     0.000   20.824782    8.069131   16.742974
 168 Q    -1.3290    0     0.000   20.163378    7.596699   18.103576
 169 Q     0.6645    0     0.000   26.323885   12.793446   37.208708
 170 Q     0.6645    0     0.000   28.761632   11.848583   36.074872
 171 Q    -1.3290    0     0.000   27.174262   11.980864   36.150461
 172 Q     0.6645    0     0.000   22.260974   34.109557   37.454372
 173 Q     0.6645    0     0.000   20.163378   33.618228   39.249612
 174 Q    -1.3290    0     0.000   21.675159   33.939481   38.871667
 175 Q     0.6645    0     0.000    8.239206   16.062672    9.826576
 176 Q     0.6645    0     0.000    6.670733   17.914604   11.508432
 177 Q    -1.3290    0     0.000    8.050233   17.215405   10.865925
 178 Q     0.6645    0     0.000    9.013994   28.534865   11.130487
 179 Q     0.6645    0     0.000   11.980864   28.761632   11.829686
 180 Q    -1.3290    0     0.000   10.431288   29.290755   11.546227
 181 Q     0.6645    0     0.000   27.646693    8.220309   24.604234
 182 Q     0.6645    0     0.000   29.404139    7.899055   22.412152
 183 Q    -1.3290    0     0.000   28.308097    8.598254   23.205837
 184 Q     0.6645    0     0.000   22.431049    4.440856   19.294104
 185 Q     0.6645    0     0.000   22.884583    1.700754   20.068892
 186 Q    -1.3290    0     0.000   23.319220    3.155843   19.672049
 187 Q     0.6645    0     0.000   21.542878   40.402345   23.016864
 188 Q     0.6645    0     0.000   22.072001   38.229160   20.938166
 189 Q    -1.3290    0     0.000   21.316111   39.476379   21.637364
 190 Q     0.6645    0     0.000   21.240522    8.636048    0.359048
 191 Q     0.6645    0     0.000   18.292549    9.013994    0.699199
 192 Q    -1.3290    0     0.000   19.861022    8.957302    1.152733
 193 Q     0.6645    0     0.000    8.503768   28.308097   36.415023
 194 Q     0.6645    0     0.000    7.955747   25.511303   37.378783
 195 Q    -1.3290    0     0.000    8.295898   26.664036   36.320536
 196 Q     0.6645    0     0.000   19.086234   33.485947   19.861022
 197 Q     0.6645    0     0.000   18.689391   31.142687   21.542878
 198 Q    -1.3290    0     0.000   18.443727   32.597776   21.013755
 199 Q     0.6645    0     0.000   16.232747   27.023084   11.999761
 200 Q     0.6645    0     0.000   16.780768   28.931707    9.807679
 201 Q    -1.3290    0     0.000   16.950843   28.270303   11.281665
 202 Q     0.6645    0     0.000   32.597776   33.788303   30.405693
 203 Q     0.6645    0     0.000   35.205598   34.185146   31.974166
 204 Q    -1.3290    0     0.000   34.033968   33.391461   31.104892
 205 Q     0.6645    0     0.000   12.509987   24.774310   13.927282
 206 Q     0.6645    0     0.000   11.584021   24.490851   11.357254
 207 Q    -1.3290    0     0.000   12.717857   24.736515   12.377706
 208 Q     0.6645    0     0.000   15.949289    8.976199    6.387274
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 446 Q     0.6645    0     0.000   37.265399   28.704940   26.361680
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 449 Q     0.6645    0     0.000   22.468844   30.273413    6.651836
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 451 Q     0.6645    0     0.000    8.295898   33.315872   35.281187
 452 Q     0.6645    0     0.000   11.073795   34.166249   34.695372
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 457 Q     0.6645    0     0.000   30.613563    6.576247   14.116254
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 459 Q    -1.3290    0     0.000   31.879680    7.369932   13.662720
 460 Q     0.6645    0     0.000   34.071762   16.062672   27.873460
 461 Q     0.6645    0     0.000   35.696927   14.286330   29.649803
 462 Q    -1.3290    0     0.000   35.167803   15.684727   29.026193
 463 Q     0.6645    0     0.000   23.527090    3.004665   30.216721
 464 Q     0.6645    0     0.000   21.410597    5.083363   29.649803
 465 Q    -1.3290    0     0.000   22.676714    4.440856   30.386796
 466 Q     0.6645    0     0.000   36.339434   32.956824   26.286091
 467 Q     0.6645    0     0.000   37.605550   32.635570   23.848344
 468 Q    -1.3290    0     0.000   37.586653   32.824543   25.379022
 469 Q     0.6645    0     0.000   29.763187    6.576247   27.835666
 470 Q     0.6645    0     0.000   28.156919    7.842363   29.668700
 471 Q    -1.3290    0     0.000   29.139577    7.861261   28.497070
 472 Q     0.6645    0     0.000   31.256070   18.689391   24.377467
 473 Q     0.6645    0     0.000   30.651358   16.062672   25.681378
 474 Q    -1.3290    0     0.000   31.615118   17.290994   25.095563
 475 Q     0.6645    0     0.000   29.687598   11.621816   27.136467
 476 Q     0.6645    0     0.000   28.138022   13.341467   25.208947
 477 Q    -1.3290    0     0.000   29.082885   13.001316   26.456166
 478 Q     0.6645    0     0.000   25.322330   -0.113384   27.438823
 479 Q     0.6645    0     0.000   26.701830    2.570028   27.816769
 480 Q    -1.3290    0     0.000   26.021529    1.152733   28.270303
 481 Q     0.6645    0     0.000   15.684727   22.468844    1.681856
 482 Q     0.6645    0     0.000   15.325679   25.190049    0.226767
 483 Q    -1.3290    0     0.000   14.891042   23.734960    1.020452
 484 Q     0.6645    0     0.000    8.900610   13.530439   20.238967
 485 Q     0.6645    0     0.000   10.714747   15.628035   19.766535
 486 Q    -1.3290    0     0.000    9.845473   14.399713   19.369693
 487 Q     0.6645    0     0.000   10.091138   33.788303   26.909700
 488 Q     0.6645    0     0.000    9.278555   35.923694   24.925488
 489 Q    -1.3290    0     0.000   10.223418   35.092214   25.889248
 490 Q     0.6645    0     0.000   11.092692   24.604234   34.922139
 491 Q     0.6645    0     0.000   13.417056   23.338118   36.226050
 492 Q    -1.3290    0     0.000   12.642268   24.169597   35.073317
 493 Q     0.6645    0     0.000   19.653152    7.823466   25.964837
 494 Q     0.6645    0     0.000   22.657816    7.294343   26.399474
 495 Q    -1.3290    0     0.000   21.108241    7.955747   26.607344
 496 Q     0.6645    0     0.000    5.688076   27.476618   13.341467
 497 Q     0.6645    0     0.000    4.894391   28.875015   11.017103
 498 Q    -1.3290    0     0.000    5.404617   27.590002   11.829686
 499 Q     0.6645    0     0.000   18.538213   13.039110   13.058008
 500 Q     0.6645    0     0.000   20.106686   11.187179   11.300562
 501 Q    -1.3290    0     0.000   19.029542   12.377706   11.640713
 502 Q     0.6645    0     0.000   31.369454   10.998206    6.406172
 503 Q     0.6645    0     0.000   28.383687   10.960412    6.047124
 504 Q    -1.3290    0     0.000   29.971056   10.865925    5.555795
 505 Q     0.6645    0     0.000   35.054420   29.555317   31.615118
 506 Q     0.6645    0     0.000   36.849660   27.344337   30.726947
 507 Q    -1.3290    0     0.000   35.583543   28.005741   31.426146
 508 Q     0.6645    0     0.000   26.286091   27.703385   -0.132281
 509 Q     0.6645    0     0.000   28.988399   27.949050    0.472432
 510 Q    -1.3290    0     0.000   27.495515   28.100228    0.793685
 511 Q     0.6645    0     0.000    4.006219   22.487741   32.616673
 512 Q     0.6645    0     0.000    1.889726   22.468844   34.166249
 513 Q    -1.3290    0     0.000    3.382610   22.771200   33.920584
 514 Q     0.6645    0     0.000   28.856118   39.287406   20.635809
 515 Q     0.6645    0     0.000   29.196269   36.452817   21.826337
 516 Q    -1.3290    0     0.000   28.629351   37.945701   21.618467
 517 Q     0.6645    0     0.000    2.853486   20.220070   27.249851
 518 Q     0.6645    0     0.000    4.459754   17.914604   26.758522
 519 Q    -1.3290    0     0.000    4.157397   19.483076   26.739625
 520 Q     0.6645    0     0.000   14.626480   39.797632   28.893913
 521 Q     0.6645    0     0.000   12.075350   39.986605   30.462385
 522 Q    -1.3290    0     0.000   13.246980   40.459037   29.441933
 523 Q     0.6645    0     0.000   33.145796   16.024878    6.500658
 524 Q     0.6645    0     0.000   35.356776   14.683172    7.369932
 525 Q    -1.3290    0     0.000   34.676475   15.779213    6.538452
 526 Q     0.6645    0     0.000   15.174501   33.693817    7.653391
 527 Q     0.6645    0     0.000   15.401268   33.731611   10.582466
 528 Q    -1.3290    0     0.000   14.702069   34.071762    9.184069
 529 Q     0.6645    0     0.000   12.283220   13.114699   24.169597
 530 Q     0.6645    0     0.000   15.250090   13.152494   24.963282
 531 Q    -1.3290    0     0.000   13.908384   12.698960   24.207392
 532 Q     0.6645    0     0.000   30.613563   37.208708   28.100228
 533 Q     0.6645    0     0.000   29.158474   37.605550   30.537974
 534 Q    -1.3290    0     0.000   29.460830   36.811865   29.139577
 535 Q     0.6645    0     0.000    8.995096   12.283220    8.787227
 536 Q     0.6645    0     0.000    9.732090   13.927282    6.689631
 537 Q    -1.3290    0     0.000    8.673843   13.284775    7.653391
 538 Q     0.6645    0     0.000    7.634494   20.333453   19.313001
 539 Q     0.6645    0     0.000    6.122713   20.824782   16.913049
 540 Q    -1.3290    0     0.000    6.935295   21.240522   18.216960
 541 Q     0.6645    0     0.000   21.675159   21.826337    3.571582
 542 Q     0.6645    0     0.000   19.256309   21.864131    5.555795
 543 Q    -1.3290    0     0.000   20.087789   21.996412    4.100706
 544 Q     0.6645    0     0.000   26.985289   21.070446   37.492166
 545 Q     0.6645    0     0.000   27.023084   23.867241   38.361441
 546 Q    -1.3290    0     0.000   27.344337   22.298768   38.437030
 547 Q     0.6645    0     0.000   36.452817   21.032652   24.245186
 548 Q     0.6645    0     0.000   37.265399   23.659371   25.284536
 549 Q    -1.3290    0     0.000   36.887454   22.128693   25.322330
 550 Q     0.6645    0     0.000   28.326995   20.900371    4.988877
 551 Q     0.6645    0     0.000   28.138022   18.500419    6.727425
 552 Q    -1.3290    0     0.000   28.440378   19.350796    5.347925
 553 Q     0.6645    0     0.000   31.596221    4.232987   20.371248
 554 Q     0.6645    0     0.000   33.542639    6.236096   20.068892
 555 Q    -1.3290    0     0.000   32.352111    5.499103   20.824782
 556 Q     0.6645    0     0.000    8.465973   11.054898   27.892358
 557 Q     0.6645    0     0.000    8.881713    8.673843   29.007296
 558 Q    -1.3290    0     0.000    8.088028    9.618706   28.138022
 559 Q     0.6645    0     0.000   19.861022   27.212056   18.689391
 560 Q     0.6645    0     0.000   17.290994   26.267193   17.706734
 561 Q    -1.3290    0     0.000   18.821672   26.739625   17.612248
 562 Q     0.6645    0     0.000   32.559981   28.591556   38.210262
 563 Q     0.6645    0     0.000   30.367899   30.367899   37.208708
 564 Q    -1.3290    0     0.000   30.991509   29.082885   38.002393
 565 Q     0.6645    0     0.000   31.690707   28.667145   16.232747
 566 Q     0.6645    0     0.000   31.671810   30.708050   18.122474
 567 Q    -1.3290    0     0.000   31.841885   29.196269   17.650042
 568 Q     0.6645    0     0.000   18.216960    7.313240   31.974166
 569 Q     0.6645    0     0.000   20.295659    8.957302   30.840331
 570 Q    -1.3290    0     0.000   19.010645    8.692740   31.804091
 571 Q     0.6645    0     0.000    6.821911    9.316350   21.618467
 572 Q     0.6645    0     0.000    3.968425    9.788781   21.712953
 573 Q    -1.3290    0     0.000    5.461309   10.015549   21.221624
 574 Q     0.6645    0     0.000   25.152255   13.908384    6.632939
 575 Q     0.6645    0     0.000   24.112905   11.300562    7.218754
 576 Q    -1.3290    0     0.000   25.284536   12.415501    7.105370
 577 Q     0.6645    0     0.000   16.251645   11.508432   18.009090
 578 Q     0.6645    0     0.000   16.157158   11.130487   20.711398
 579 Q    -1.3290    0     0.000   16.081569   10.639158   19.313001
 580 Q     0.6645    0     0.000   32.238728   13.795001   32.711159
 581 Q     0.6645    0     0.000   32.389906   11.149384   31.917474
 582 Q    -1.3290    0     0.000   32.333214   12.264323   32.956824
 583 Q     0.6645    0     0.000   13.530439   28.818324   24.131803
 584 Q     0.6645    0     0.000   10.865925   28.704940   23.054659
 585 Q    -1.3290    0     0.000   12.453295   28.497070   23.073556
 586 Q     0.6645    0     0.000    8.692740   21.032652    9.221864
 587 Q     0.6645    0     0.000   10.960412   22.298768    7.899055
 588 Q    -1.3290    0     0.000    9.618706   22.298768    8.825021
 589 Q     0.6645    0     0.000   27.174262   16.024878    9.543117
 590 Q     0.6645    0     0.000   29.290755   17.952398   10.299007
 591 Q    -1.3290    0     0.000   28.686043   16.686282    9.524220
 592 Q     0.6645    0     0.000   33.013516   17.120919   15.665830
 593 Q     0.6645    0     0.000   30.934817   15.344576   14.531994
 594 Q    -1.3290    0     0.000   31.520632   16.667385   15.287884
 595 Q     0.6645    0     0.000   20.238967    8.730535    5.801459
 596 Q     0.6645    0     0.000   21.146035    7.766774    8.314795
 597 Q    -1.3290    0     0.000   21.089344    8.806124    7.143165
 598 Q     0.6645    0     0.000   28.138022   33.221385   25.360125
 599 Q     0.6645    0     0.000   30.689152   31.898577   24.793207
 600 Q    -1.3290    0     0.000   29.404139   32.824543   24.453056
 601 Q     0.6645    0     0.000    8.069131   27.476618    5.291233
 602 Q     0.6645    0     0.000    8.617151   24.963282    6.330583
 603 Q    -1.3290    0     0.000    8.012439   25.945940    5.291233
 604 Q     0.6645    0     0.000   11.224973    6.538452   20.182275
 605 Q     0.6645    0     0.000   12.736754    8.484870   18.916159
 606 Q    -1.3290    0     0.000   11.905275    7.180959   18.953953
 607 Q     0.6645    0     0.000    6.689631   13.303672   24.075111
 608 Q     0.6645    0     0.000    8.447076   15.722521   23.905036
 609 Q    -1.3290    0     0.000    7.974644   14.267432   24.358570
 610 Q     0.6645    0     0.000   13.681617   10.336802   29.158474
 611 Q     0.6645    0     0.000   14.021768    7.426624   30.103337
 612 Q    -1.3290    0     0.000   13.246980    8.768329   29.479728
 613 Q     0.6645    0     0.000   33.977276   22.393255   11.489535
 614 Q     0.6645    0     0.000   34.770961   23.262529   14.324124
 615 Q    -1.3290    0     0.000   34.959933   22.790097   12.717857
 616 Q     0.6645    0     0.000   28.440378   30.934817    8.806124
 617 Q     0.6645    0     0.000   26.531755   28.875015    9.051788
 618 Q    -1.3290    0     0.000   27.949050   29.536419    9.259658
 619 Q     0.6645    0     0.000   35.640235   15.401268   19.426385
 620 Q     0.6645    0     0.000   34.714269   16.213850   22.109796
 621 Q    -1.3290    0     0.000   35.148906   16.402823   20.598015
 622 Q     0.6645    0     0.000   22.506638   34.752064   17.706734
 623 Q     0.6645    0     0.000   24.717618   34.355221   19.634255
 624 Q    -1.3290    0     0.000   23.508193   35.148906   18.897261
 625 Q     0.6645    0     0.000   28.421481   26.361680    6.708528
 626 Q     0.6645    0     0.000   30.670255   25.473508    4.969980
 627 Q    -1.3290    0     0.000   29.630906   25.416817    6.179404
 628 Q     0.6645    0     0.000   15.457960    1.360603   21.297214
 629 Q     0.6645    0     0.000   13.341467    2.343260   23.111351
 630 Q    -1.3290    0     0.000   14.777658    2.305466   22.449946
 631 Q     0.6645    0     0.000   31.010406   28.402584   11.432843
 632 Q     0.6645    0     0.000   33.278077   26.834111   11.980864
 633 Q    -1.3290    0     0.000   32.238728   27.911255   12.302117
 634 Q     0.6645    0     0.000   33.599331   19.029542   33.429255
 635 Q     0.6645    0     0.000   35.489057   17.820117   31.879680
 636 Q    -1.3290    0     0.000   35.054420   18.576008   33.108002
 637 Q     0.6645    0     0.000   16.043775   33.618228   38.040187
 638 Q     0.6645    0     0.000   16.535104   33.599331   41.063749
 639 Q    -1.3290    0     0.000   16.610693   33.089105   39.476379
 640 Q     0.6645    0     0.000   37.511064   14.683172   12.339912
 641 Q     0.6645    0     0.000   38.871667   12.245425   12.850138
 642 Q    -1.3290    0     0.000   37.775625   13.152494   12.150939
 643 Q     0.6645    0     0.000   35.337879   11.659610    9.713192
 644 Q     0.6645    0     0.000   35.980386   10.733644    7.086473
 645 Q    -1.3290    0     0.000   34.959933   11.036001    8.333692
 646 Q     0.6645    0     0.000   38.115776   19.029542   19.747638
 647 Q     0.6645    0     0.000   40.912571   18.991748   19.161823
 648 Q    -1.3290    0     0.000   39.646454   19.464179   20.031097
 649 Q     0.6645    0     0.000   18.821672   27.363234   39.457482
 650 Q     0.6645    0     0.000   18.859467   27.004186   36.585098
 651 Q    -1.3290    0     0.000   19.331898   26.758522   38.077982
 652 Q     0.6645    0     0.000   15.873700   12.207631   39.174023
 653 Q     0.6645    0     0.000   14.172946   11.924172   41.555078
 654 Q    -1.3290    0     0.000   15.098912   11.413946   40.326756
 655 Q     0.6645    0     0.000   26.966392    9.070685   33.901687
 656 Q     0.6645    0     0.000   26.078221    6.179404   33.278077
 657 Q    -1.3290    0     0.000   27.060878    7.502213   33.353666

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.081757828721     0.00000000     0.00000000
 H      1   2   0     1.056882207249   108.21110101     0.00000000
 C      1   2   3     1.574960316960   111.77794709   227.54146366
 H      4   1   2     1.088209538646   101.88938734    84.26036919
 H      4   1   2     1.105079182683   103.22588179   190.79850887
 C      4   1   2     1.570636813525   119.57444680   324.03316658
 H      7   4   1     1.048665819029   105.59528270   306.75714441
 H      7   4   1     1.086001841619   110.07191258   195.11538841
 C      7   4   1     1.426919759482   114.11290925    67.27609855
 H     10   7   4     1.082681855394   101.34851895    72.53954634
 H     10   7   4     1.089082182390   113.05572447   314.17446156
 O     10   7   4     1.469217478796   113.35525385   184.80836341
 H     13  10   7     1.011830025251   111.32860069   159.69899766
 O      1   2   3     1.481418239391   105.96211312   114.02016527
 H     15   1   2     0.937283308291   115.09067996   169.01633500
 O     14  13  10     1.921067411623   171.87874463   116.41266855
 H     17  14  13     0.928977932999    89.16844756    65.67306562
 H     17  14  13     0.988635423197    89.47507267   306.28506454
 O     17  14  13     2.988059571026    92.29433522   186.19510100
 H     20  17  14     0.946255779375    16.94597392   255.82862604
 H     20  17  14     0.970978887515   120.32270205   318.77752799
 O      5   4   1     2.454302344863   135.81472832    11.60214172
 H     23   5   4     0.991261822124    66.84109326   156.75008986
 H     23   5   4     0.979693829724   101.58334231    54.10290462
 O     16  15   1     3.408724101478   129.13070654    55.05265450
 H     26  16  15     0.948999473129   106.30696845   262.05936633
 H     26  16  15     0.969587541174    40.72330270   166.85148571
 O      3   1   2     2.605551764982   129.95700052    23.99093889
 H     29   3   1     0.956504051220    83.52377216   312.95643647
 H     29   3   1     0.977394495585   162.74215631   172.43881744
 O     18  17  14     1.901657172048   175.68928032    58.36006105
 H     32  18  17     0.991060038545    84.25061338   218.11931673
 H     32  18  17     0.935574689696   119.03515832   324.21455518
 O     11  10   7     2.898516862121   161.11814574   197.69112940
 H     35  11  10     0.950946896519   134.14722338    64.34409703
 H     35  11  10     0.958384056629   114.34204137   232.78796064
 O     26  16  15     2.973112846832    94.13858673    48.93087228
 H     38  26  16     1.031212878120   118.38678458   236.84230591
 H     38  26  16     0.969793792515     9.50765079   196.04756711
 O     25  23   5     1.805851599662   159.85967359   242.20691517
 H     41  25  23     0.915314153720   133.47152111   156.43130506
 H     41  25  23     1.001049449328   101.41893405    30.90891076
 O     24  23   5     1.986605144461   158.05031080    33.21650110
 H     44  24  23     0.942443632267   111.85279782   143.45135808
 H     44  24  23     0.960416576283    99.70997964    35.33937899
 O     30  29   3     2.037572084614   149.77517780   203.89824523
 H     47  30  29     0.980866963456    91.70313842   308.89164012
 H     47  30  29     0.972162537851    95.00166774   206.95601545
 O     29   3   1     3.114755207075    86.42112410    72.63294897
 H     50  29   3     0.961821189203   109.17709599   321.75340451
 H     50  29   3     0.924878370382    24.75243966    46.67073925
 O      8   7   4     2.415326064944   144.78737730   255.06930469
 H     53   8   7     0.997246208316   110.01480206    83.74458509
 H     53   8   7     1.013163362938    59.72818721   351.81727556
 O     55  53   8     2.117002598014   124.45244826   246.95410680
 H     56  55  53     0.959687449121   133.20512480    99.31749429
 H     56  55  53     0.989393753770   101.39433491   335.84236662
 O     25  23   5     2.793367143789   103.00191069   143.68418454
 H     59  25  23     0.988129546163    66.03357867     8.00210609
 H     59  25  23     0.961925153013   141.68960938   273.67304702
 O     28  26  16     1.724818831066   167.94775895   281.09143707
 H     62  28  26     0.971030380575   121.91790368   227.14241035
 H     62  28  26     0.977394495585   127.08699694    16.34117459
 O     28  26  16     2.890294102682    88.23938228   217.55118146
 H     65  28  26     0.978263768112    93.97898931   249.22142620
 H     65  28  26     0.997897790357    23.10333194    23.71172142
 O     57  56  55     2.387739516782   151.49502009    57.49518131
 H     68  57  56     1.039519119593    73.55908877   283.51017183
 H     68  57  56     0.945092588057    70.58832807   168.53657893
 O     22  20  17     2.080528778941   169.26571898   242.77997834
 H     71  22  20     0.986559678884   126.55513186   289.12445320
 H     71  22  20     0.962548700067   115.41298931   148.27436576
 O     14  13  10     2.642460974168    85.93790248   246.63336663
 H     74  14  13     0.933488082409    33.32499060   335.50039098
 H     74  14  13     0.954463199919   102.71907053    74.36602966
 O     49  47  30     1.910759011493   140.43480482   241.51467736
 H     77  49  47     0.980815986819   119.87823023   181.57334078
 H     77  49  47     0.972830920561   112.92940547   299.22140731
 O     44  24  23     2.606702898299   116.76573664   258.46147830
 H     80  44  24     0.959270556204   110.92611735   284.19114981
 H     80  44  24     0.943927963353     7.74394271   336.70382257
 O      6   4   1     2.576412234096   152.77832490   165.19713189
 H     83   6   4     0.968813707583   145.19032571   179.02216682
 H     83   6   4     1.003643362953    95.51473976    55.56197148
 O     23   5   4     2.615052580733    80.31799227   254.71278058
 H     86  23   5     1.013360745243    18.96119896   112.94961040
 H     86  23   5     0.971339281611   118.29146883   100.79095330
 O     51  50  29     2.205039682183   163.85406246   322.89099314
 H     89  51  50     1.004241006930    75.74945817    66.04301113
 H     89  51  50     0.959322677726    84.24271167   316.11252548
 O     31  29   3     1.909790564434   151.49893657    81.69702271
 H     92  31  29     0.942019108086   118.64734802   175.70916554
 H     92  31  29     0.980510071340   106.30421616    48.69001920
 O     19  17  14     1.835647024893   165.88577238   325.78380173
 H     95  19  17     0.956556323485   123.73722128    23.27802208
 H     95  19  17     0.966229786334   107.91544094   241.83407448
 O     20  17  14     2.736000730994    98.04185368   175.17620070
 H     98  20  17     0.960468635615   114.16622019    98.59861942
 H     98  20  17     0.946202938063    13.41277191   193.31051350
 Q     27  26  16     2.972961486464    98.61663939   148.56658999
 Q    101  27  26     1.534698667491    96.19800593    47.72745684
 Q    101  27  26     0.804549563420    95.78516759    72.46926883
 Q     45  44  24     5.616190879947   151.89431209    82.61995653
 Q    104  45  44     1.558396611906   168.99830860   246.99771824
 Q    104  45  44     0.846522297403   156.40000245   324.54397786
 Q     48  47  30     5.749199944340   136.87723409   239.72955568
 Q    107  48  47     1.460719001040   132.29136723   218.35833656
 Q    107  48  47     0.810678727980   160.84093500   209.82441452
 Q     70  68  57     4.582630249104    88.60815167   238.68604286
 Q    110  70  68     1.605490579231   122.99711474   220.23061913
 Q    111 110  70     0.842080756222    20.54068442    22.52778214
 Q    107  48  47     5.125124388734    84.13502935   142.14870443
 Q    113 107  48     1.586694677624    18.86022649   244.03972852
 Q    113 107  48     0.837675354777    10.71033256   145.78632537
 Q     32  18  17     2.971699850254   151.47597468    97.19665053
 Q    116  32  18     1.570318439043   102.60039349   209.05363304
 Q    117 116  32     0.849352694703    23.89894502   213.15952389
 Q    117 116  32     4.890725917489    98.98930278    89.42088927
 Q    119 117 116     1.567290655877   103.70146827   184.16145027
 Q    119 117 116     0.842140130857   107.45755982   208.80820352
 Q     97  95  19     6.820219937803   103.77214422   285.62784863
 Q    122  97  95     1.613040607052    57.62828895   338.23216916
 Q    123 122  97     0.853053339481    20.89701132   214.56251606
 Q     47  30  29     6.072997612382   129.87762954    60.93237808
 Q    125  47  30     1.472480899706    86.34668923    94.77243350
 Q    125  47  30     0.814739222083   113.13590299    89.63299899
 Q     64  62  28     4.972333456236   147.51701936   277.76083607
 Q    128  64  62     1.651029981557   106.73368122   230.69135118
 Q    128  64  62     0.884646822184   127.41967917   241.19524015
 Q     38  26  16     1.840081519933   103.10476171    58.01541667
 Q    131  38  26     1.631594312322   149.32970380   270.55411324
 Q    131  38  26     0.868677155219   171.10199584   246.73608374
 Q     97  95  19     2.666383318280   128.44862009   330.78542105
 Q    134  97  95     1.607793519081    70.59961344   222.95665197
 Q    135 134  97     0.859069263797    20.93820273   336.98203842
 Q    110  70  68     3.621753718849   151.61040645    57.16199872
 Q    137 110  70     1.614744561843    17.14244792    83.97448036
 Q    138 137 110     0.865967666833    21.94486729   117.86319035
 Q    127 125  47     1.902918810670    85.08623561   266.14829906
 Q    140 127 125     1.532220610748   142.61398242   297.63066677
 Q    140 127 125     0.833666600027   168.58136811   297.26358243
 Q    129 128  64     5.540333924954   144.22239071   337.84642682
 Q    143 129 128     1.492514656544    73.54863789   124.00707869
 Q    144 143 129     0.814370922860    26.76891522    57.61582874
 Q    144 143 129     2.594397810668    99.34560594   190.14233735
 Q    146 144 143     1.562081944073    93.30725708    67.32841209
 Q    147 146 144     0.847879708449    24.47966117    66.11859773
 Q    138 137 110     4.659184477996    81.55411564   264.52653681
 Q    149 138 137     1.445683229480    42.74723925    30.70629575
 Q    150 149 138     0.792653770571    27.09102400     9.07422151
 Q     54  53   8     2.482377892264   140.85101777   274.52226680
 Q    152  54  53     1.397569318496    81.58005237    53.68107771
 Q    152  54  53     0.792212092814    64.98419254    27.44454172
 Q    135 134  97     3.241604540964    99.10787059   253.20432689
 Q    155 135 134     1.551644289133   101.70950402   154.54488348
 Q    155 135 134     0.833486652563   110.38679081   133.14061558
 Q     84  83   6     5.131471523842   121.58424456   185.90149432
 Q    158  84  83     1.554638221581   124.49518899   339.00537832
 Q    159 158  84     0.839404550857    25.81909447   197.70563612
 Q    155 135 134     3.362677504608   125.85760859   352.99788283
 Q    161 155 135     1.562337991601    97.19279395    37.60049471
 Q    162 161 155     0.836301381082    24.37727302     0.78406585
 Q    133 131 132     3.563116613304    94.17426144   233.16832988
 Q    164 133 131     1.522760650923    19.67511784   236.54586928
 Q    165 164 133     0.834086326467    26.44621618   184.23685729
 Q     37  35  11     2.304647478466   159.25233496    19.61445165
 Q    167  37  35     1.534959282848    72.31239569    83.63634635
 Q    168 167  37     0.838689453850    24.09355508    75.82447798
 Q     61  59  25     2.523568901378   150.50120428   263.91369649
 Q    170  61  59     1.508011936292    63.39291871   235.69259100
 Q    170  61  59     0.837257427557    55.43899258   206.39066018
 Q    166 165 164     1.963007896062    97.03388711   245.86021026
 Q    173 166 165     1.483981131956   162.87401314   305.57477278
 Q    173 166 165     0.816516993087   167.69374617   173.09254147
 Q     58  56  55     4.562521232827   120.84983884   174.84710260
 Q    176  58  56     1.562497999999    60.89035098   135.97392363
 Q    176  58  56     0.827405583738    37.82423793   149.48259101
 Q    147 146 144     2.422065234464   143.97200457   204.13804542
 Q    179 147 146     1.617467155772    75.90887926   118.04018065
 Q    179 147 146     0.878009111570    54.41789111   108.80669834
 Q     36  35  11     2.663794286352   154.01241776   124.85840202
 Q    182  36  35     1.496462495354    84.35366197   140.59341281
 Q    183 182  36     0.806039701255    25.41222550    22.00713834
 Q    169 168 167     2.150767304940   104.48222096   172.25475215
 Q    185 169 168     1.525844028726   154.73434869   237.48237469
 Q    186 185 169     0.830602191184    25.13090768   171.68653515
 Q    129 128  64     3.049475364714   101.06283605   241.87882243
 Q    188 129 128     1.615827961139    94.62129698   102.99554768
 Q    189 188 129     0.855862138431    22.46283662    71.73797204
 Q    123 122  97     3.987116752743    88.63950100   126.60644445
 Q    191 123 122     1.583035059624   114.19273598   174.39606128
 Q    191 123 122     0.859185660960    93.15265704   184.97130028
 Q     66  65  28     3.660614702478   140.12609108   195.95288544
 Q    194  66  65     1.592042712995    94.13177103   216.58343214
 Q    195 194  66     0.847407812095    23.13676097   299.78367332
 Q    189 188 129     3.020165558376   128.99960305     2.15550721
 Q    197 189 188     1.540714120140   129.13542207   293.59289095
 Q    198 197 189     0.829578206078    22.98125813    81.52147697
 Q    180 179 147     2.432488437794   151.43050289   175.09752780
 Q    200 180 179     1.565183695289    84.25522008   107.88050031
 Q    200 180 179     0.851116913238    95.92184955   128.81565644
 Q    164 133 131     4.386137252754    91.92032291    85.77817854
 Q    203 164 133     1.624007389146   114.03933171   202.52600138
 Q    203 164 133     0.870976463517   121.75433587   225.86395464
 Q    180 179 147     2.400541605555    98.84609858   128.11591756
 Q    206 180 179     1.453340978573    67.58544100    57.53399723
 Q    207 206 180     0.817618492942    28.13195902    78.75119000
 Q    192 191 123     3.255472315963   118.66648432    11.09226669
 Q    209 192 191     1.472888318916   117.62993762    70.66482611
 Q    210 209 192     0.816639455329    27.10675642    98.89787447
 Q     84  83   6     3.281615455839   143.80463931   129.20183322
 Q    212  84  83     1.633003368031   104.64406874    20.62748199
 Q    212  84  83     0.867698104181   119.21252388     3.88958637
 Q    143 129 128     2.073668247334    96.39073673    24.62569294
 Q    215 143 129     1.585339080449    98.95988997   232.63837493
 Q    215 143 129     0.859360227146    76.02357844   236.87348271
 Q    119 117 116     2.298934535823    95.37695154    13.54026327
 Q    218 119 117     1.603776792450    71.64406587    10.27433522
 Q    219 218 119     0.862380426494    23.86657214    50.01225231
 Q    170  61  59     2.297955613148   114.30659061    18.62329880
 Q    221 170  61     1.555763478168    76.68756887   251.06064491
 Q    221 170  61     0.851645466142    56.44959294   266.13192829
 Q    214 212  84     2.771443667116   103.34607593   227.97677884
 Q    224 214 212     1.532351134695   165.25663995   147.79642931
 Q    224 214 212     0.835763124336   140.94578115   169.91954078
 Q    147 146 144     2.771714270988   109.36437171    79.17027964
 Q    227 147 146     1.604026184325   141.60364098   138.68641928
 Q    228 227 147     0.859185660960    24.41654193   309.47854649
 Q     81  80  44     1.983481787161   157.24472086   290.23343992
 Q    230  81  80     1.445302736454    81.44805918   185.76418354
 Q    230  81  80     0.788733161468    65.79193368   214.94232476
 Q     32  18  17     3.455821175929    80.68520983   108.24617252
 Q    233  32  18     1.570382119103    12.21481644   127.39721088
 Q    233  32  18     0.859302042358    33.49659139    91.94691185
 Q    103 101  27     2.288951725135   118.93907057    53.67394314
 Q    236 103 101     1.497898527938   140.13868191   134.21501127
 Q    237 236 103     0.819390017025    25.76974085   225.77912477
 Q    203 164 133     2.612182995121    36.84584152   219.34018823
 Q    239 203 164     1.610620998249    59.51950300    55.42837134
 Q    239 203 164     0.860581198958    82.24342257    48.40584448
 Q     64  62  28     2.239218613713   135.93419907   250.33217201
 Q    242  64  62     1.500766470841   104.80111514   229.29461599
 Q    243 242  64     0.821583836258    27.42838348   355.92653538
 Q    114 113 107     2.510717029058   153.66204447   166.77244808
 Q    245 114 113     1.506154042587    73.10788709   331.94033873
 Q    245 114 113     0.822739326883    51.24817221   319.31082916
 Q     50  29   3     2.034526972050    81.64328163   133.19564288
 Q    248  50  29     1.526400995807   133.13514692   344.63034935
 Q    248  50  29     0.832706430863   145.00721455    18.92161167
 Q    222 221 170     4.329480338332   123.98639339   100.10134731
 Q    251 222 221     1.587608264025    67.28312420    24.87936287
 Q    252 251 222     0.854224794770    21.98002430   157.30580283
 Q    250 248  50     2.238414617536   108.94993405    56.71085017
 Q    254 250 248     1.578923684033   134.40203653   280.27957183
 Q    254 250 248     0.876241975712   152.94125961   312.08617638
 Q    129 128  64     2.425901894142   134.41367004   352.59523061
 Q    257 129 128     1.528692251567    63.45692884    88.20274589
 Q    257 129 128     0.833366666000    54.84346273   113.79156382
 Q     65  28  26     1.861746491873    91.53666234   157.52116787
 Q    260  65  28     1.546253536778   124.34722278   217.81096031
 Q    260  65  28     0.834745470188   147.69942929   201.40020684
 Q    104  45  44     3.928892973854    77.48943939    94.97926283
 Q    263 104  45     1.587860195357    44.57773103   245.87636313
 Q    263 104  45     0.867525215772    34.87698557   280.79123948
 Q     91  89  51     2.631007411620   169.78782584   289.74585615
 Q    266  91  89     1.612265486823    76.49232916    52.13600815
 Q    267 266  91     0.864754300365    22.30431992   324.62134465
 Q    187 186 185     3.592352989337   111.44692149   239.58248986
 Q    269 187 186     1.589591142401    31.07287224   208.89787907
 Q    269 187 186     0.844097150807    53.56292534   218.69333740
 Q    178 176  58     1.880664776083    95.21364800   342.25969242
 Q    272 178 176     1.550999677627   159.19984539   234.58572029
 Q    273 272 178     0.832826512546    22.56803437   167.58384962
 Q    261 260  65     3.214669500897   138.04057401   322.84072329
 Q    275 261 260     1.484385394700   109.33878956   296.64615652
 Q    275 261 260     0.826256618733    90.17904003   315.04307026
 Q     72  71  22     2.468217980649   131.61290944    43.89979152
 Q    278  72  71     1.532840500509    76.59675287   190.50525343
 Q    278  72  71     0.829819257429    53.33979144   203.13671511
 Q    187 186 185     2.092343184088   105.48854370   109.75634457
 Q    281 187 186     1.481519490253   112.68898563   326.39645255
 Q    282 281 187     0.808826310156    27.45833660   176.54386597
 Q    133 131 132     1.894333655933   138.95102829   158.68399042
 Q    284 133 131     1.623761066167   161.97001989    98.05842968
 Q    284 133 131     0.868158971618   174.83304327   213.55259413
 Q    233  32  18     3.578561163373   113.78333574   261.58681217
 Q    287 233  32     1.508774337003    57.47496031   221.60786588
 Q    287 233  32     0.817985329942    35.76165399   239.91739844
 Q    212  84  83     2.160810033298    46.97585095   187.37960712
 Q    290 212  84     1.502730847491    67.13314455   291.48405917
 Q    290 212  84     0.818168686763    63.26931465   318.34825366
 Q    168 167  37     2.390376539376   177.52212931    67.56725371
 Q    293 168 169     1.476550033016    72.33557427   229.57999745
 Q    293 168 169     0.822192191644    59.15732453   204.25641394
 Q    291 290 212     2.070169075221   122.13193249   283.24796285
 Q    296 291 290     1.575848977536    78.24524887   217.34122758
 Q    297 296 291     0.854634424769    23.25052097   302.16050177
 Q     39  38  26     2.289912662090   107.96151013   233.36259108
 Q    299  39  38     1.664932431061    79.36519535    71.61432325
 Q    299  39  38     0.883232698670    82.81112709    91.11641385
 Q    118 117 116     2.015638856542    90.93043433   129.31816892
 Q    302 118 117     1.557562197795   150.12902659   265.23093466
 Q    303 302 118     0.856270985144    24.83056208   147.68891515
 Q    132 131  38     2.497438687936   165.46552795   273.81687593
 Q    305 132 133     1.615363736129    85.47614188   215.47937718
 Q    306 305 132     0.863539228987    23.05667801    17.48006424
 Q    217 215 143     1.865609819871   120.50824697    68.25515651
 Q    308 217 215     1.531469882172   137.34014127   252.80357722
 Q    309 308 217     0.850117638918    25.89605668   147.96530902
 Q     93  92  31     3.182231921152   121.49762145   102.62340887
 Q    311  93  92     1.567226850204   127.98431852    18.20557185
 Q    312 311  93     0.843978672716    24.45936291   137.38202691
 Q    228 227 147     2.656520280367   146.56353267   146.74163508
 Q    314 228 227     1.628588345777    68.19397533   252.18455239
 Q    314 228 227     0.869367586237    46.06578045   253.22404362
 Q    296 291 290     2.375415753084   103.00000524    25.87941812
 Q    317 296 291     1.555474204222    81.20105210   268.55842984
 Q    318 317 296     0.833426661441    26.01743043   355.26118704
 Q    238 237 236     1.870748513296   122.52606861   130.05760192
 Q    320 238 237     1.552385261461   137.68009197   259.89433868
 Q    321 320 238     0.848233458430    23.85442220   193.58680824
 Q    123 122  97     3.234346920168   145.92153736   209.93841153
 Q    323 123 122     1.571782427692   101.24220151   133.04641805
 Q    323 123 122     0.854458893101    78.31114292   138.84052162
 Q     59  25  23     1.984892944216    76.87321977   189.58584422
 Q    326  59  25     1.534470592745   111.55511149   162.05062725
 Q    327 326  59     0.838152730712    25.84281637   182.57657130
 Q     71  22  20     1.999824992343    86.93868780    42.30092951
 Q    329  71  22     1.480067566025   143.49620182    52.63155806
 Q    329  71  22     0.796868872525   166.42825675    16.00649963
 Q    125  47  30     2.553703193404    55.82342557   244.99598285
 Q    332 125  47     1.601280737410    76.65130801    82.53931816
 Q    333 332 125     0.853111950450    23.01884851    40.73939645
 Q    227 147 146     4.390091115228   113.26499567   339.25530237
 Q    335 227 147     1.622744588652    39.06366648   244.18836488
 Q    335 227 147     0.863828686720    60.91769019   233.36423538
 Q    112 111 110     2.169838703683   111.02678780   259.16448728
 Q    338 112 111     1.471088032716   154.99762245   200.52976044
 Q    339 338 112     0.815414005276    26.21108633   178.87769192
 Q    255 254 250     2.868396764745   154.27493948   163.35769812
 Q    341 255 254     1.601686611045    67.30213036   258.91933530
 Q    341 255 254     0.872238499494    60.07832214   232.48850634
 Q    215 143 129     2.677050615883   142.41439317    74.57621642
 Q    344 215 143     1.482362978491    75.15371455   286.20419146
 Q    344 215 143     0.804860236314    59.50519523   309.36227853
 Q    323 123 122     2.234323163734   110.34010086   274.02191532
 Q    347 323 123     1.566237529879   105.00114792     6.90162215
 Q    347 323 123     0.831023465373   102.53225181   342.68798923
 Q    333 332 125     2.345826080510   116.22992395   187.99484451
 Q    350 333 332     1.586694677624    87.69653272   224.13028589
 Q    350 333 332     0.861162005664    90.77147879   247.54662534
 Q    279 278  72     2.390188277103   151.03188864   247.79453324
 Q    353 279 278     1.557626399365    91.32516236   319.91662554
 Q    354 353 279     0.847938677028    25.17654969   338.46360840
 Q    338 112 111     2.790806335094    84.16344570   337.38617790
 Q    356 338 112     1.520953648209    71.31997545   246.56355212
 Q    357 356 338     0.833186653758    25.02223491   214.23708887
 Q     39  38  26     2.474368606332   156.12156392    90.31247750
 Q    359  39  38     1.517662676618    77.65758093   130.69116562
 Q    360 359  39     0.831083629968    25.49313815   335.83610054
 Q    152  54  53     2.200568108467   113.69087486   208.87459603
 Q    362 152  54     1.535350122936    76.16017003   205.19828221
 Q    363 362 152     0.833606621855    23.45786861    62.30434234
 Q    112 111 110     1.941185204971   107.78895062   116.34116290
 Q    365 112 111     1.515816611599   113.06730966   315.49368237
 Q    365 112 111     0.835822947759   130.82022444   338.15849987
 Q    362 152  54     2.241093483101   145.61656181    47.88738642
 Q    368 362 152     1.535610627731    79.94253275    37.34165781
 Q    368 362 152     0.823286098510    76.52302353    13.15161975
 Q     92  31  29     1.743473544393    96.74721601   292.34085946
 Q    371  92  31     1.543567296881   135.91532790    32.52379646
 Q    371  92  31     0.820853214649   159.46514265    14.96057082
 Q    232 230  81     2.102522294769   109.45742937   122.51090798
 Q    374 232 230     1.467140075112   144.26723543   107.40459669
 Q    374 232 230     0.822192191644   162.18649810   156.34577568
 Q     79  77  49     2.404225447000   110.36663171   348.33432083
 Q    377  79  77     1.587639757628   124.57657936   326.24792867
 Q    377  79  77     0.843919427434   124.51978314   298.04116607
 Q     66  65  28     2.221598523586   113.71851838   146.58196373
 Q    380  66  65     1.577941697275    96.94204892    25.03928779
 Q    380  66  65     0.857146428564   119.81888748    20.63431495
 Q    341 255 254     2.468947144027   150.41976713   114.96312021
 Q    383 341 255     1.532351134695    92.30408671   229.15073729
 Q    383 341 255     0.838272032219    68.78622321   224.16412546
 Q    234 233 235     2.144504604798   109.39609886   311.76357500
 Q    386 234 233     1.468979237430   158.27621210   286.54823937
 Q    386 234 233     0.816455755078   135.62501369   258.66394330
 Q    226 224 214     2.072003861000   111.24873787   347.94517355
 Q    389 226 224     1.501765627520   112.60402911   200.67794476
 Q    389 226 224     0.836540495135   138.44135342   208.41434158
 Q    233  32  18     3.771485118624   137.86001685    61.27910130
 Q    392 233  32     1.468911161371    61.17998263   200.64470968
 Q    393 392 233     0.821583836258    28.32899883   267.43362865
 Q    177 176  58     2.220517957595   154.17324901   142.37899355
 Q    395 177 176     1.564640533797    63.67916959   123.79701883
 Q    395 177 176     0.842436941260    52.41027583   147.54927984
 Q    272 178 176     2.218580627338    98.08200756    92.62362335
 Q    398 272 178     1.478309845736   126.71610721    42.26190979
 Q    399 398 272     0.819328993750    26.04735653   188.47032137
 Q    276 275 261     3.296209944770   104.60197819   320.41011773
 Q    401 276 275     1.557465890477   137.05115130   330.37189594
 Q    401 276 275     0.841486779456   126.61906522   299.42566540
 Q    151 150 149     3.249876920746    86.07122386    88.62581955
 Q    404 151 150     1.649060338496    81.69070807    34.16041469
 Q    404 151 150     0.878179936004   103.98263203    31.84019945
 Q    117 116  32     2.219414337162   119.50022068    93.56762079
 Q    407 117 116     1.586978260721    81.71226311   285.27385012
 Q    408 407 117     0.852467008159    22.62883612   320.50997652
 Q    362 152  54     2.148162005064   141.61644216   279.51745740
 Q    410 362 152     1.478546583642   134.18726317   216.12498208
 Q    410 362 152     0.814125297482   122.78523418   184.46914612
 Q    159 158  84     2.509521866810   152.05540328    54.34576922
 Q    413 159 158     1.575658592462    67.54841678   219.79619149
 Q    414 413 159     0.852408352845    23.03646569    34.10239930
 Q    344 215 143     2.434789518624   148.62209449   142.03945591
 Q    416 344 215     1.665562967888    55.21913118    73.97460001
 Q    416 344 215     0.868562030024    47.59235277    48.78220324
 Q    340 339 338     3.537993781792   102.61571285    98.15129291
 Q    419 340 339     1.513869214959    25.35052292   154.35252486
 Q    419 340 339     0.845399313934    52.55831522   153.84833567
 Q    221 170  61     2.366474170575   131.42881886   121.28416372
 Q    422 221 170     1.588395416765    68.63657165   236.65084704
 Q    422 221 170     0.862148479092    48.94512286   250.52285841
 Q    305 132 133     2.400187492676   132.08515581    72.06360992
 Q    425 305 132     1.638566446623    61.83932170   323.76040122
 Q    425 305 132     0.871665073294    45.15394660   305.13770525
 Q    213 212  84     2.985397795939   137.66118846   350.25967109
 Q    428 213 212     1.513704066190   102.61700382   347.70982782
 Q    428 213 212     0.830240928888   122.58362126     5.71380606
 Q    227 147 146     2.192122259364    73.12057814   289.42337907
 Q    431 227 147     1.575372971712    75.33825128    68.92294197
 Q    432 431 227     0.870976463517    25.42704042   117.29211953
 Q    190 189 188     1.900526242913   108.65146263   177.65581552
 Q    434 190 189     1.634441800738   150.47807621    70.14798170
 Q    435 434 190     0.880738326633    22.85502409   176.59638628
 Q     74  14  13     1.659668641627   123.67125103   224.18599128
 Q    437  74  14     1.514793715329   142.21139249   193.07800038
 Q    438 437  74     0.847230783199    26.99998362   173.71783024
 Q    419 340 339     3.138566551788   107.57572615    37.22139468
 Q    440 419 340     1.434886755113   113.84087012   299.52113661
 Q    441 440 419     0.807527089329    27.47731604   139.65895028
 Q    183 182  36     2.220945744497   103.18515699    79.62081896
 Q    443 183 182     1.553898323572   100.94748234   192.87403831
 Q    444 443 183     0.843623138611    22.97694923   238.45389058
 Q    341 255 254     3.306811152757    70.66550221    63.58967960
 Q    446 341 255     1.533394926299    65.78606482   339.44784353
 Q    446 341 255     0.841783820229    45.65750189   357.54512113
 Q    218 119 117     2.493451423228   116.39471016   202.26223234
 Q    449 218 119     1.452480636704    67.82088136    65.35152513
 Q    449 218 119     0.803803458564    55.25741368    38.97967533
 Q    401 276 275     2.435159132377    63.47238917   126.25876813
 Q    452 401 276     1.568279311857    62.14800581   323.08251638
 Q    453 452 401     0.857029754443    24.53537860   313.06217113
 Q    282 281 187     3.119455080619   134.65184278   356.69942283
 Q    455 282 281     1.520065788050    57.04691033   296.76490567
 Q    456 455 282     0.827405583738    24.85659439     6.68117343
 Q    271 269 187     2.261725005389   100.93652310   184.55998773
 Q    458 271 269     1.475499915283   146.79282057   284.59909646
 Q    458 271 269     0.826377637645   174.65102190   290.31182293
 Q    333 332 125     2.583427955256   120.04964313   298.76717498
 Q    461 333 332     1.583287718641    77.20002845   133.24929704
 Q    462 461 333     0.857263086806    23.30019959    63.10357535
 Q    104  45  44     2.360847305524    70.49236632   181.70274943
 Q    464 104  45     1.598249041921    66.11144518   328.61048603
 Q    465 464 104     0.846522297403    23.42976315    43.94031659
 Q    447 446 341     2.303084887710   123.98999324   247.88538397
 Q    467 447 446     1.463523146383    78.72183403    59.28875396
 Q    468 467 447     0.816210757096    26.54703145   279.17515719
 Q    182  36  35     2.221576017155   167.95338663   273.96951480
 Q    470 182 184     1.453375381655    92.19740835   147.45097121
 Q    471 470 182     0.809258920247    28.18465843   300.11556331
 Q     47  30  29     1.820494438333    94.84195123    74.17416850
 Q    473  47  30     1.584487298782   160.24003489    70.73926383
 Q    473  47  30     0.853287759200   170.86411934   181.96172366
 Q    472 471 470     2.136024344431   110.91574882   175.40923445
 Q    476 472 471     1.594020075156   132.66468878   276.28456999
 Q    477 476 472     0.847348806573    22.59688027   150.26298479
 Q    464 104  45     2.405389781304   158.58781861   188.22084970
 Q    479 464 104     1.609130199828    59.85961362   225.55374969
 Q    480 479 464     0.865852181380    23.28364839    54.05694364
 Q    407 117 116     1.950230755577    69.66564157    52.96502169
 Q    482 407 117     1.643958636949    99.34676394   169.92986342
 Q    482 407 117     0.864754300365    87.39671265   150.88383965
 Q    441 440 419     2.774220611271    93.51852369   344.90962319
 Q    485 441 440     1.488690699910    92.56740415   156.22148685
 Q    485 441 440     0.820487659871    92.08970011   131.04858170
 Q    402 401 276     1.881541920872   113.06345813   100.26617145
 Q    488 402 401     1.601343186203    73.10564552   171.65932216
 Q    489 488 402     0.838868285251    21.74824404    88.29632881
 Q    196 195 194     1.981438871124    90.54256666   132.29410281
 Q    491 196 195     1.561377596868   131.25573684   305.80971660
 Q    491 196 195     0.855394645763   145.99722551   276.11649658
 Q    406 404 151     2.111160818128   106.40466632   205.73707984
 Q    494 406 404     1.630766690854   155.79768871   202.51036015
 Q    494 406 404     0.844630096551   174.97626157   253.09005029
 Q    179 147 146     2.186343980256    92.21644307   251.65460712
 Q    497 179 147     1.495626958837    70.07625423    88.60821043
 Q    497 179 147     0.816149496110    66.70716268   117.04107280
 Q     70  68  57     1.810800927766    83.30226961   151.79180249
 Q    500  70  68     1.585622905990   157.98539504   127.32068317
 Q    500  70  68     0.867525215772   142.15439689   165.32950553
 Q    392 233  32     2.448264691572   110.50879303   339.04964867
 Q    503 392 233     1.591508718167    71.77202066    44.15003302
 Q    503 392 233     0.868907359849    58.57322894    67.29936768
 Q    205 203 164     2.117876294782   120.51385754    90.96201575
 Q    506 205 203     1.578701998478   145.67397935   108.97789157
 Q    507 506 205     0.841605608346    23.34234004   197.83072967
 Q    287 233  32     2.466272491028   155.93011477   242.96531310
 Q    509 287 233     1.471122020772    90.05685065   240.63071289
 Q    510 509 287     0.812034482026    26.94691800   288.37742668
 Q    214 212  84     2.148557655731    96.87303576   167.78297071
 Q    512 214 212     1.388128236151   172.58018679   236.30666827
 Q    512 214 212     0.779422863406   156.24043608    24.90199815
 Q    425 305 132     2.618281879401   144.70302182   136.16856294
 Q    515 425 305     1.636856743884    54.75493321   271.61316181
 Q    516 515 425     0.852173691216    20.29388780     2.97463681
 Q    213 212  84     2.073547684525   151.52938592   142.19149852
 Q    518 213 212     1.509470105699    77.84939742   256.07820711
 Q    518 213 212     0.837317144217    61.13328291   234.19113810
 Q    130 128  64     2.121720999566   109.43373486   111.33402947
 Q    521 130 128     1.587891683963   152.71084563   300.50065370
 Q    522 521 130     0.859360227146    22.55470700   212.29090344
 Q    392 233  32     2.590386071612    93.02172063   271.38349844
 Q    524 392 233     1.443814392503   119.79468893   157.16387877
 Q    525 524 392     0.812157620170    27.99465399   103.10112476
 Q    120 119 117     2.612910254869    97.83133667   160.21546043
 Q    527 120 119     1.554766863552   112.97806059   261.35721648
 Q    528 527 120     0.846699474430    25.53854973   256.72258833
 Q    404 151 150     2.744248531019    72.26229728   188.03035911
 Q    530 404 151     1.625330735574    55.71557494   171.33186930
 Q    531 530 404     0.849529281426    21.17945684    36.50043176
 Q    426 425 305     2.361249669137    91.43511219   160.26726715
 Q    533 426 425     1.516937704720    67.55577088   153.67714629
 Q    533 426 425     0.847761758987    48.96145636   178.64326502
 Q    176  58  56     2.112463017428   122.26363265   353.86974438
 Q    536 176  58     1.463249807791    71.64278457   241.20326358
 Q    536 176  58     0.818413098624    62.51128751   212.77723936
 Q    430 428 213     1.844180034595   102.18230113   210.94788182
 Q    539 430 428     1.523318745371   155.30251778   326.58869816
 Q    539 430 428     0.838868285251   151.39529162    23.88010353
 Q    289 287 233     2.174327482234   112.17510633    71.06714037
 Q    542 289 287     1.655687168519   152.62972884   323.35999366
 Q    543 542 289     0.889606654651    21.51290701   132.87722114
 Q    328 327 326     1.957191865914    81.54132930   232.31937520
 Q    545 328 327     1.549967741600   146.37486272   213.56483662
 Q    545 328 327     0.841783820229   168.26551949   239.55685678
 Q     94  92  31     2.387174061521   168.72827491   128.09736232
 Q    548  94  92     1.555474204222    64.23246928   353.55368923
 Q    549 548  94     0.834565755348    22.31823542    61.30917178
 Q    289 287 233     2.238101874357    93.51054580   316.91254855
 Q    551 289 287     1.571400649103   132.08770384   136.50904570
 Q    551 289 287     0.843860177992   128.29062253   167.88290923
 Q    183 182  36     2.505114767830   135.22937444   227.81394721
 Q    554 183 182     1.486640507991    79.34165326   215.38010906
 Q    554 183 182     0.816394512475    57.62828441   232.33175350
 Q    149 138 137     2.276686188301   165.54262446   177.16928867
 Q    557 149 151     1.408580846100    70.12967695   280.34689622
 Q    557 149 151     0.796555082841    58.77211149   251.79452620
 Q     89  51  50     1.928030082753   167.99482027    68.43982066
 Q    560  89  91     1.539480431834   148.41968811   185.73531163
 Q    560  89  91     0.830602191184   170.99775898   212.58140231
 Q    313 312 311     2.034453243503    86.46731986    90.47685492
 Q    563 313 312     1.584329511181   130.35919226   251.13319630
 Q    564 563 313     0.864696478540    24.70236518   102.42779379
 Q    107  48  47     2.465238325193    47.86924043    50.19496097
 Q    566 107  48     1.471903529447    82.18337004    86.42259774
 Q    566 107  48     0.804549563420    86.22455258    59.19926112
 Q    265 263 104     1.993439239104   147.82042362    84.94184352
 Q    569 265 263     1.525417975507   142.51699296   332.69796736
 Q    569 265 263     0.846994687114   162.38899946    15.72700013
 Q    149 138 137     2.140093455903    63.83518357   230.68060583
 Q    572 149 138     1.531371933921   122.71416400   132.23879174
 Q    572 149 138     0.836301381082   141.85709983   152.37308305
 Q    235 233  32     1.850945704228   111.15473746   213.90551644
 Q    575 235 233     1.517563837208   132.38157773   202.89490816
 Q    575 235 233     0.831564790019   158.43090744   193.53874260
 Q     68  57  56     1.754650962442   115.68058211    54.27630417
 Q    578  68  57     1.444783720839   133.73596521   302.29322985
 Q    579 578  68     0.785366156643    27.74799615   180.73263867
 Q    462 461 333     2.457824241072    92.84870436   161.28281271
 Q    581 462 461     1.463830591291    82.60940605   115.95848657
 Q    582 581 462     0.807155499269    26.28178242   130.32233571
 Q    244 243 242     2.081561913564    85.75465902   123.13572758
 Q    584 244 243     1.522038107276   144.96372386   313.15829482
 Q    584 244 243     0.816945530620   153.84519673   358.98960082
 Q    178 176  58     2.225511177235   113.00701600   105.65051064
 Q    587 178 176     1.542368308803   133.67474970   301.24947646
 Q    587 178 176     0.856212590424   153.32485609   270.62971004
 Q    552 551 289     2.048487246726   163.44149454   294.40498076
 Q    590 552 551     1.566780137735    65.88334677   276.73795597
 Q    591 590 552     0.848174510346    24.85628842   288.74026286
 Q    377  79  77     2.145949673222    60.34784324   177.09305195
 Q    593 377  79     1.566397139936   144.91968288   346.80478406
 Q    593 377  79     0.849529281426   122.03084758   357.52827369
 Q    209 192 191     2.294754888872    59.91100519     4.51486208
 Q    596 209 192     1.503130067559   102.44949998   197.31075004
 Q    597 596 209     0.829337084665    26.09817483   239.00085787
 Q    267 266  91     2.278969065170   176.31343084   206.89624006
 Q    599 267 268     1.550000000000    74.42412966   174.24151437
 Q    599 267 268     0.850529246999    57.27414086   194.20612591
 Q    120 119 117     3.118669588142   134.30069892   335.85890393
 Q    602 120 119     1.468162116389    93.60752625    49.90591065
 Q    602 120 119     0.810555365166   110.61684306    29.55715170
 Q    151 150 149     2.144597864403    84.69739154   163.68815536
 Q    605 151 150     1.466219628841   124.12196094   223.34899587
 Q    605 151 150     0.817129120764   148.33282053   207.81935416
 Q    415 414 413     2.213842812848   119.51913356   122.26813052
 Q    608 415 414     1.584739726264   132.61047883    48.34494782
 Q    609 608 415     0.844393273303    22.11459984   120.88559047
 Q    374 232 230     2.343224274371    69.23605848   298.72997543
 Q    611 374 232     1.629110186574    93.36700619   104.83331449
 Q    611 374 232     0.877895210148    92.92858567   127.31329618
 Q     98  20  17     2.073957569479   123.08103789   230.58652564
 Q    614  98  20     1.624192106864   122.00730175   358.16717527
 Q    614  98  20     0.858487041253   144.30072446   359.25754979
 Q    278  72  71     2.291266025585   109.18547474    53.56318056
 Q    617 278  72     1.491676908717    84.36330594   338.60714458
 Q    617 278  72     0.820243866176    73.12372961   314.73600743
 Q    157 155 135     2.207396656698   114.24128422   254.87140456
 Q    620 157 155     1.562497999999   142.56505945   149.10688254
 Q    621 620 157     0.838391316749    23.01648577   200.48901956
 Q    310 309 308     1.896391309830    90.90630409   162.37623020
 Q    623 310 309     1.566333297865   165.22768638   185.64164228
 Q    623 310 309     0.849646985518   161.64636215    94.14978024
 Q    618 617 278     2.075210832663    95.16176783   230.59629171
 Q    626 618 617     1.575880706145   154.67101710     2.84174022
 Q    627 626 618     0.844393273303    22.51938683   123.71607131
 Q    456 455 282     2.648339102154    99.93140636   139.83844102
 Q    629 456 455     1.564097183681    85.62483403    93.15414004
 Q    630 629 456     0.836958780347    23.81733208    31.70510092
 Q    619 617 278     2.075307206175   100.10959298   300.29532650
 Q    632 619 617     1.487615541731   154.02921694   250.07822315
 Q    633 632 619     0.810123447383    25.93307529   181.99126669
 Q    373 371  92     2.030714160092    96.33741378   145.89305394
 Q    635 373 371     1.442913718834   123.85114830   314.31897769
 Q    636 635 373     0.797119815335    27.63109077   136.44726255
 Q    277 275 261     2.082714574780    89.67037851    76.09709118
 Q    638 277 275     1.621018198541   122.57273096   105.00645900
 Q    638 277 275     0.863712915268   144.70422413   106.15839023
 Q    161 155 135     2.000474943607    37.87130084   301.77564775
 Q    641 161 155     1.501798921294   115.54249322   288.21397557
 Q    641 161 155     0.828070045346   141.13935708   283.06256138
 Q    643 641 161     1.988039235025   110.93819741   189.78449840
 Q    644 643 641     1.512547519915   125.39297138   109.87912774
 Q    644 643 641     0.825711814134   152.82909116   108.99574534
 Q    622 621 620     2.144644492684   118.57777131   234.70825244
 Q    647 622 621     1.512249979335   138.66711875   100.26241249
 Q    648 647 622     0.850294066779    27.63184072   237.30421664
 Q    381 380  66     2.484552273550    97.56301844   285.97003436
 Q    650 381 380     1.531959529492    85.85073850    67.45189900
 Q    651 650 381     0.838749068554    24.29881602   193.34629953
 Q    322 321 320     2.165848563497    95.68856632   250.40806723
 Q    653 322 321     1.555667059496   139.38843524   106.93780036
 Q    653 322 321     0.846522297403   163.32076044    97.85326853
 Q    172 170  61     1.949307569369   141.60314607   252.64223658
 Q    656 172 170     1.634227646321   151.53882512   320.28631046
 Q    657 656 172     0.872926113712    21.35669610   224.55868749

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.044226039509     0.00000000     0.00000000
 H      1   2   0     1.997217927515   108.21110101     0.00000000
 C      1   2   3     2.976243670849   111.77794709   227.54146366
 H      4   1   2     2.056418004362   101.88938734    84.26036919
 H      4   1   2     2.088297011569   103.22588179   190.79850887
 C      4   1   2     2.968073433417   119.57444680   324.03316658
 H      7   4   1     1.981691203969   105.59528270   306.75714441
 H      7   4   1     2.052246061594   110.07191258   195.11538841
 C      7   4   1     2.696487560502   114.11290925    67.27609855
 H     10   7   4     2.045972196861   101.34851895    72.53954634
 H     10   7   4     2.058067062051   113.05572447   314.17446156
 O     10   7   4     2.776418666095   113.35525385   184.80836341
 H     13  10   7     1.912081641804   111.32860069   159.69899766
 O      1   2   3     2.799474762245   105.96211312   114.02016527
 H     15   1   2     1.771208762565   115.09067996   169.01633500
 O     14  13  10     3.630291292768   171.87874463   116.41266855
 H     17  14  13     1.755513877825    89.16844756    65.67306562
 H     17  14  13     1.868250196136    89.47507267   306.28506454
 O     17  14  13     5.646614261081    92.29433522   186.19510100
 H     20  17  14     1.788164275658    16.94597392   255.82862604
 H     20  17  14     1.834884179223   120.32270205   318.77752799
 O      5   4   1     4.637959281632   135.81472832    11.60214172
 H     23   5   4     1.873213370826    66.84109326   156.75008986
 H     23   5   4     1.851353033272   101.58334231    54.10290462
 O     16  15   1     6.441555017891   129.13070654    55.05265450
 H     26  16  15     1.793349105450   106.30696845   262.05936633
 H     26  16  15     1.832254915681    40.72330270   166.85148571
 O      3   1   2     4.923779263571   129.95700052    23.99093889
 H     29   3   1     1.807530702792    83.52377216   312.95643647
 H     29   3   1     1.847007921458   162.74215631   172.43881744
 O     18  17  14     3.593611255777   175.68928032    58.36006105
 H     32  18  17     1.872832055123    84.25061338   218.11931673
 H     32  18  17     1.767979941354   119.03515832   324.21455518
 O     11  10   7     5.477403063962   161.11814574   197.69112940
 H     35  11  10     1.797029202324   134.14722338    64.34409703
 H     35  11  10     1.811083398145   114.34204137   232.78796064
 O     26  16  15     5.618369045756    94.13858673    48.93087228
 H     38  26  16     1.948709925419   118.38678458   236.84230591
 H     38  26  16     1.832644674230     9.50765079   196.04756711
 O     25  23   5     3.412564961864   159.85967359   242.20691517
 H     41  25  23     1.729693077033   133.47152111   156.43130506
 H     41  25  23     1.891709305743   101.41893405    30.90891076
 O     24  23   5     3.754139659271   158.05031080    33.21650110
 H     44  24  23     1.780960361642   111.85279782   143.45135808
 H     44  24  23     1.814924303654    99.70997964    35.33937899
 O     30  29   3     3.850453218044   149.77517780   203.89824523
 H     47  30  29     1.853569934743    91.70313842   308.89164012
 H     47  30  29     1.837120954195    95.00166774   206.95601545
 O     29   3   1     5.886034315577    86.42112410    72.63294897
 H     50  29   3     1.817578637396   109.17709599   321.75340451
 H     50  29   3     1.747766827209    24.75243966    46.67073925
 O      8   7   4     4.564304786867   144.78737730   255.06930469
 H     53   8   7     1.884522221808   110.01480206    83.74458509
 H     53   8   7     1.914601284876    59.72818721   351.81727556
 O     55  53   8     4.000555135047   124.45244826   246.95410680
 H     56  55  53     1.813546453000   133.20512480    99.31749429
 H     56  55  53     1.869683233238   101.39433491   335.84236662
 O     25  23   5     5.278698893255   103.00191069   143.68418454
 H     59  25  23     1.867294227084    66.03357867     8.00210609
 H     59  25  23     1.817775100526   141.68960938   273.67304702
 O     28  26  16     3.259435221345   167.94775895   281.09143707
 H     62  28  26     1.834981487004   121.91790368   227.14241035
 H     62  28  26     1.847007921458   127.08699694    16.34117459
 O     28  26  16     5.461864300557    88.23938228   217.55118146
 H     65  28  26     1.848650608469    93.97898931   249.22142620
 H     65  28  26     1.885753533420    23.10333194    23.71172142
 O     57  56  55     4.512173765859   151.49502009    57.49518131
 H     68  57  56     1.964406447006    73.55908877   283.51017183
 H     68  57  56     1.785966162626    70.58832807   168.53657893
 O     22  20  17     3.931629605939   169.26571898   242.77997834
 H     71  22  20     1.864327607860   126.55513186   289.12445320
 H     71  22  20     1.818953433688   115.41298931   148.27436576
 O     14  13  10     4.993527560752    85.93790248   246.63336663
 H     74  14  13     1.764036825033    33.32499060   335.50039098
 H     74  14  13     1.803674052753   102.71907053    74.36602966
 O     49  47  30     3.610811239643   140.43480482   241.51467736
 H     77  49  47     1.853473602860   119.87823023   181.57334078
 H     77  49  47     1.838384014471   112.92940547   299.22140731
 O     44  24  23     4.925954590284   116.76573664   258.46147830
 H     80  44  24     1.812758639560   110.92611735   284.19114981
 H     80  44  24     1.783765340887     7.74394271   336.70382257
 O      6   4   1     4.868713530526   152.77832490   165.19713189
 H     83   6   4     1.830792582120   145.19032571   179.02216682
 H     83   6   4     1.896611092109    95.51473976    55.56197148
 O     23   5   4     4.941733203390    80.31799227   254.71278058
 H     86  23   5     1.914974283376    18.96119896   112.94961040
 H     86  23   5     1.835565225364   118.29146883   100.79095330
 O     51  50  29     4.166921113754   163.85406246   322.89099314
 H     89  51  50     1.897740475551    75.74945817    66.04301113
 H     89  51  50     1.812857134963    84.24271167   316.11252548
 O     31  29   3     3.608981139927   151.49893657    81.69702271
 H     92  31  29     1.780158127204   118.64734802   175.70916554
 H     92  31  29     1.852895506385   106.30421616    48.69001920
 O     19  17  14     3.468870155596   165.88577238   325.78380173
 H     95  19  17     1.807629483058   123.73722128    23.27802208
 H     95  19  17     1.825909678609   107.91544094   241.83407448
 O     20  17  14     5.170292083787    98.04185368   175.17620070
 H     98  20  17     1.815022681533   114.16622019    98.59861942
 H     98  20  17     1.788064420052    13.41277191   193.31051350
 Q     27  26  16     5.618083016113    98.61663939   148.56658999
 Q    101  27  26     2.900160179653    96.19800593    47.72745684
 Q    101  27  26     1.520378336031    95.78516759    72.46926883
 Q     45  44  24    10.613062678926   151.89431209    82.61995653
 Q    104  45  44     2.944942804533   168.99830860   246.99771824
 Q    104  45  44     1.599695308349   156.40000245   324.54397786
 Q     48  47  30    10.864413383958   136.87723409   239.72955568
 Q    107  48  47     2.760358870581   132.29136723   218.35833656
 Q    107  48  47     1.531960778479   160.84093500   209.82441452
 Q     70  68  57     8.659916143829    88.60815167   238.68604286
 Q    110  70  68     3.033937505337   122.99711474   220.23061913
 Q    111 110  70     1.591302011906    20.54068442    22.52778214
 Q    107  48  47     9.685081496989    84.13502935   142.14870443
 Q    113 107  48     2.998418398860    18.86022649   244.03972852
 Q    113 107  48     1.582977009663    10.71033256   145.78632537
 Q     32  18  17     5.615698869195   151.47597468    97.19665053
 Q    116  32  18     2.967471792839   102.60039349   209.05363304
 Q    117 116  32     1.605043984098    23.89894502   213.15952389
 Q    117 116  32     9.242132580125    98.98930278    89.42088927
 Q    119 117 116     2.961750111862   103.70146827   184.16145027
 Q    119 117 116     1.591414213705   107.45755982   208.80820352
 Q     97  95  19    12.888347855556   103.77214422   285.62784863
 Q    122  97  95     3.048204990223    57.62828895   338.23216916
 Q    123 122  97     1.612037189246    20.89701132   214.56251606
 Q     47  30  29    11.476302299360   129.87762954    60.93237808
 Q    125  47  30     2.782585637875    86.34668923    94.77243350
 Q    125  47  30     1.539634000300   113.13590299    89.63299899
 Q     64  62  28     9.396348478819   147.51701936   277.76083607
 Q    128  64  62     3.119994504036   106.73368122   230.69135118
 Q    128  64  62     1.671740219171   127.41967917   241.19524015
 Q     38  26  16     3.477250136763   103.10476171    58.01541667
 Q    131  38  26     3.083266411951   149.32970380   270.55411324
 Q    131  38  26     1.641561922158   171.10199584   246.73608374
 Q     97  95  19     5.038734239605   128.44862009   330.78542105
 Q    134  97  95     3.038289430957    70.59961344   222.95665197
 Q    135 134  97     1.623405638645    20.93820273   336.98203842
 Q    110  70  68     6.844122653136   151.61040645    57.16199872
 Q    137 110  70     3.051424998121    17.14244792    83.97448036
 Q    138 137 110     1.636441731145    21.94486729   117.86319035
 Q    127 125  47     3.595995407253    85.08623561   266.14829906
 Q    140 127 125     2.895477331063   142.61398242   297.63066677
 Q    140 127 125     1.575401561048   168.58136811   297.26358243
 Q    129 128  64    10.469713808637   144.22239071   337.84642682
 Q    143 129 128     2.820443951733    73.54863789   124.00707869
 Q    144 143 129     1.538938015634    26.76891522    57.61582874
 Q    144 143 129     4.902701344608    99.34560594   190.14233735
 Q    146 144 143     2.951907073042    93.30725708    67.32841209
 Q    147 146 144     1.602260443478    24.47966117    66.11859773
 Q    138 137 110     8.804582670830    81.55411564   264.52653681
 Q    149 138 137     2.731945380120    42.74723925    30.70629575
 Q    150 149 138     1.497898545399    27.09102400     9.07422151
 Q     54  53   8     4.691014377279   140.85101777   274.52226680
 Q    152  54  53     2.641023265127    81.58005237    53.68107771
 Q    152  54  53     1.497063895398    64.98419254    27.44454172
 Q    135 134  97     6.125744816898    99.10787059   253.20432689
 Q    155 135 134     2.932182763725   101.70950402   154.54488348
 Q    155 135 134     1.575061509622   110.38679081   133.14061558
 Q     84  83   6     9.697075844077   121.58424456   185.90149432
 Q    158  84  83     2.937840476114   124.49518899   339.00537832
 Q    159 158  84     1.586244716688    25.81909447   197.70563612
 Q    155 135 134     6.354539560408   125.85760859   352.99788283
 Q    161 155 135     2.952390932747    97.19279395    37.60049471
 Q    162 161 155     1.580380575665    24.37727302     0.78406585
 Q    133 131 132     6.733314582369    94.17426144   233.16832988
 Q    164 133 131     2.877600597756    19.67511784   236.54586928
 Q    165 164 133     1.576194729072    26.44621618   184.23685729
 Q     37  35  11     4.355152569533   159.25233496    19.61445165
 Q    167  37  35     2.900652671302    72.31239569    83.63634635
 Q    168 167  37     1.584893379185    24.09355508    75.82447798
 Q     61  59  25     4.768854103684   150.50120428   263.91369649
 Q    170  61  59     2.849729566277    63.39291871   235.69259100
 Q    170  61  59     1.582187241675    55.43899258   206.39066018
 Q    166 165 164     3.709547322281    97.03388711   245.86021026
 Q    173 166 165     2.804317927302   162.87401314   305.57477278
 Q    173 166 165     1.542993500627   167.69374617   173.09254147
 Q     58  56  55     8.621915610244   120.84983884   174.84710260
 Q    176  58  56     2.952693304797    60.89035098   135.97392363
 Q    176  58  56     1.563569954941    37.82423793   149.48259101
 Q    147 146 144     4.577039971629   143.97200457   204.13804542
 Q    179 147 146     3.056569955021    75.90887926   118.04018065
 Q    179 147 146     1.659196763955    54.41789111   108.80669834
 Q     36  35  11     5.033841678309   154.01241776   124.85840202
 Q    182  36  35     2.827904285903    84.35366197   140.59341281
 Q    183 182  36     1.523194288441    25.41222550    22.00713834
 Q    169 168 167     4.064361184129   104.48222096   172.25475215
 Q    185 169 168     2.883427337372   154.73434869   237.48237469
 Q    186 185 169     1.569610667573    25.13090768   171.68653515
 Q    129 128  64     5.762673291450   101.06283605   241.87882243
 Q    188 129 128     3.053472326086    94.62129698   102.99554768
 Q    189 188 129     1.617345050027    22.46283662    71.73797204
 Q    123 122  97     7.534558726653    88.63950100   126.60644445
 Q    191 123 122     2.991502723086   114.19273598   174.39606128
 Q    191 123 122     1.623625597407    93.15265704   184.97130028
 Q     66  65  28     6.917559269490   140.12609108   195.95288544
 Q    194  66  65     3.008524721065    94.13177103   216.58343214
 Q    195 194  66     1.601368688605    23.13676097   299.78367332
 Q    189 188 129     5.707285784432   128.99960305     2.15550721
 Q    197 189 188     2.911527737731   129.13542207   293.59289095
 Q    198 197 189     1.567675616158    22.98125813    81.52147697
 Q    180 179 147     4.596736971360   151.43050289   175.09752780
 Q    200 180 179     2.957768533376    84.25522008   107.88050031
 Q    200 180 179     1.608377873968    95.92184955   128.81565644
 Q    164 133 131     8.288598193496    91.92032291    85.77817854
 Q    203 164 133     3.068929204950   114.03933171   202.52600138
 Q    203 164 133     1.645906985138   121.75433587   225.86395464
 Q    180 179 147     4.536366207582    98.84609858   128.11591756
 Q    206 180 179     2.746416428708    67.58544100    57.53399723
 Q    207 206 180     1.545075033689    28.13195902    78.75119000
 Q    192 191 123     6.151951113732   118.66648432    11.09226669
 Q    209 192 191     2.783355548603   117.62993762    70.66482611
 Q    210 209 192     1.543224920726    27.10675642    98.89787447
 Q     84  83   6     6.201354488378   143.80463931   129.20183322
 Q    212  84  83     3.085929141349   104.64406874    20.62748199
 Q    212  84  83     1.639711783826   119.21252388     3.88958637
 Q    143 129 128     3.918665080069    96.39073673    24.62569294
 Q    215 143 129     2.995856691452    98.95988997   232.63837493
 Q    215 143 129     1.623955479690    76.02357844   236.87348271
 Q    119 117 116     4.344356672519    95.37695154    13.54026327
 Q    218 119 117     3.030698917668    71.64406587    10.27433522
 Q    219 218 119     1.629662829328    23.86657214    50.01225231
 Q    170  61  59     4.342506776757   114.30659061    18.62329880
 Q    221 170  61     2.939966902893    76.68756887   251.06064491
 Q    221 170  61     1.609376694204    56.44959294   266.13192829
 Q    214 212  84     5.237269526441   103.34607593   227.97677884
 Q    224 214 212     2.895723985576   165.25663995   147.79642931
 Q    224 214 212     1.579363417826   140.94578115   169.91954078
 Q    147 146 144     5.237780893649   109.36437171    79.17027964
 Q    227 147 146     3.031170200013   141.60364098   138.68641928
 Q    228 227 147     1.623625597407    24.41654193   309.47854649
 Q     81  80  44     3.748237369355   157.24472086   290.23343992
 Q    230  81  80     2.731226352504    81.44805918   185.76418354
 Q    230  81  80     1.490489667917    65.79193368   214.94232476
 Q     32  18  17     6.530555590312    80.68520983   108.24617252
 Q    233  32  18     2.967592130713    12.21481644   127.39721088
 Q    233  32  18     1.623845526375    33.49659139    91.94691185
 Q    103 101  27     4.325491894272   118.93907057    53.67394314
 Q    236 103 101     2.830617994207   140.13868191   134.21501127
 Q    237 236 103     1.548422729046    25.76974085   225.77912477
 Q    203 164 133     4.936310472465    36.84584152   219.34018823
 Q    239 203 164     3.043632592233    59.51950300    55.42837134
 Q    239 203 164     1.626262782032    82.24342257    48.40584448
 Q     64  62  28     4.231509933897   135.93419907   250.33217201
 Q    242  64  62     2.836037620861   104.80111514   229.29461599
 Q    243 242  64     1.552568446584    27.42838348   355.92653538
 Q    114 113 107     4.744567584691   153.66204447   166.77244808
 Q    245 114 113     2.846218655987    73.10788709   331.94033873
 Q    245 114 113     1.554752007416    51.24817221   319.31082916
 Q     50  29   3     3.844698789251    81.64328163   133.19564288
 Q    248  50  29     2.884479852620   133.13514692   344.63034935
 Q    248  50  29     1.573587104285   145.00721455    18.92161167
 Q    222 221 170     8.181532141643   123.98639339   100.10134731
 Q    251 222 221     3.000144826957    67.28312420    24.87936287
 Q    252 251 222     1.614250918921    21.98002430   157.30580283
 Q    250 248  50     4.229990601310   108.94993405    56.71085017
 Q    254 250 248     2.983733349184   134.40203653   280.27957183
 Q    254 250 248     1.655857361142   152.94125961   312.08617638
 Q    129 128  64     4.584290207689   134.41367004   352.59523061
 Q    257 129 128     2.888809698508    63.45692884    88.20274589
 Q    257 129 128     1.574834767879    54.84346273   113.79156382
 Q     65  28  26     3.518191000428    91.53666234   157.52116787
 Q    260  65  28     2.921995718118   124.34722278   217.81096031
 Q    260  65  28     1.577440330187   147.69942929   201.40020684
 Q    104  45  44     7.424531730072    77.48943939    94.97926283
 Q    263 104  45     3.000620908180    44.57773103   245.87636313
 Q    263 104  45     1.639385072080    34.87698557   280.79123948
 Q     91  89  51     4.971883464279   169.78782584   289.74585615
 Q    266  91  89     3.046740225268    76.49232916    52.13600815
 Q    267 266  91     1.634148800821    22.30431992   324.62134465
 Q    187 186 185     6.788563326221   111.44692149   239.58248986
 Q    269 187 186     3.003891924045    31.07287224   208.89787907
 Q    269 187 186     1.595112445448    53.56292534   218.69333740
 Q    178 176  58     3.553941376510    95.21364800   342.25969242
 Q    272 178 176     2.930964624516   159.19984539   234.58572029
 Q    273 272 178     1.573814025781    22.56803437   167.58384962
 Q    261 260  65     6.074844967765   138.04057401   322.84072329
 Q    275 261 260     2.805081873176   109.33878956   296.64615652
 Q    275 261 260     1.561398725745    90.17904003   315.04307026
 Q     72  71  22     4.664256022247   131.61290944    43.89979152
 Q    278  72  71     2.896648752944    76.59675287   190.50525343
 Q    278  72  71     1.568131137195    53.33979144   203.13671511
 Q    187 186 185     3.953955596103   105.48854370   109.75634457
 Q    281 187 186     2.799666098645   112.68898563   326.39645255
 Q    282 281 187     1.528460216104    27.45833660   176.54386597
 Q    133 131 132     3.579771815983   138.95102829   158.68399042
 Q    284 133 131     3.068463721980   161.97001989    98.05842968
 Q    284 133 131     1.640582697064   174.83304327   213.55259413
 Q    233  32  18     6.762500552261   113.78333574   261.58681217
 Q    287 233  32     2.851170294825    57.47496031   221.60786588
 Q    287 233  32     1.545768255155    35.76165399   239.91739844
 Q    212  84  83     4.083339190362    46.97585095   187.37960712
 Q    290 212  84     2.839749754753    67.13314455   291.48405917
 Q    290 212  84     1.546114749333    63.26931465   318.34825366
 Q    168 167  37     4.517157016371   177.52212931    67.56725371
 Q    293 168 169     2.790275185433    72.33557427   229.57999745
 Q    293 168 169     1.553718071655    59.15732453   204.25641394
 Q    291 290 212     3.912052603080   122.13193249   283.24796285
 Q    296 291 290     2.977922995962    78.24524887   217.34122758
 Q    297 296 291     1.615025007434    23.25052097   302.16050177
 Q     39  38  26     4.327307801949   107.96151013   233.36259108
 Q    299  39  38     3.146266326190    79.36519535    71.61432325
 Q    299  39  38     1.669067913011    82.81112709    91.11641385
 Q    118 117 116     3.809005423754    90.93043433   129.31816892
 Q    302 118 117     2.943365990381   150.12902659   265.23093466
 Q    303 302 118     1.618117658346    24.83056208   147.68891515
 Q    132 131  38     4.719475156459   165.46552795   273.81687593
 Q    305 132 133     3.052595067951    85.47614188   215.47937718
 Q    306 305 132     1.631852648684    23.05667801    17.48006424
 Q    217 215 143     3.525491632311   120.50824697    68.25515651
 Q    308 217 215     2.894058659654   137.34014127   252.80357722
 Q    309 308 217     1.606489519171    25.89605668   147.96530902
 Q     93  92  31     6.013546825600   121.49762145   102.62340887
 Q    311  93  92     2.961629536613   127.98431852    18.20557185
 Q    312 311  93     1.594888554304    24.45936291   137.38202691
 Q    228 227 147     5.020095799101   146.56353267   146.74163508
 Q    314 228 227     3.077585958414    68.19397533   252.18455239
 Q    314 228 227     1.642866647697    46.06578045   253.22404362
 Q    296 291 290     4.488885227531   103.00000524    25.87941812
 Q    317 296 291     2.939420254359    81.20105210   268.55842984
 Q    318 317 296     1.574948142831    26.01743043   355.26118704
 Q    238 237 236     3.535202355570   122.52606861   130.05760192
 Q    320 238 237     2.933582998496   137.68009197   259.89433868
 Q    321 320 238     1.602928934061    23.85442220   193.58680824
 Q    123 122  97     6.112029901209   145.92153736   209.93841153
 Q    323 123 122     2.970238330447   101.24220151   133.04641805
 Q    323 123 122     1.614693300655    78.31114292   138.84052162
 Q     59  25  23     3.750904069722    76.87321977   189.58584422
 Q    326  59  25     2.899729180844   111.55511149   162.05062725
 Q    327 326  59     1.583879119444    25.84281637   182.57657130
 Q     71  22  20     3.779121551300    86.93868780    42.30092951
 Q    329  71  22     2.796922359487   143.49620182    52.63155806
 Q    329  71  22     1.505863933720   166.42825675    16.00649963
 Q    125  47  30     4.825799662853    55.82342557   244.99598285
 Q    332 125  47     3.025982057228    76.65130801    82.53931816
 Q    333 332 125     1.612147947925    23.01884851    40.73939645
 Q    227 147 146     8.296069910741   113.26499567   339.25530237
 Q    335 227 147     3.066542857855    39.06366648   244.18836488
 Q    335 227 147     1.632399644525    60.91769019   233.36423538
 Q    112 111 110     4.100400904743   111.02678780   259.16448728
 Q    338 112 111     2.779953500722   154.99762245   200.52976044
 Q    339 338 112     1.540909155735    26.21108633   178.87769192
 Q    255 254 250     5.420484328794   154.27493948   163.35769812
 Q    341 255 254     3.026749047243    67.30213036   258.91933530
 Q    341 255 254     1.648291887507    60.07832214   232.48850634
 Q    215 143 129     5.058892510664   142.41439317    74.57621642
 Q    344 215 143     2.801260060411    75.15371455   286.20419146
 Q    344 215 143     1.520965422717    59.50519523   309.36227853
 Q    323 123 122     4.222258874134   110.34010086   274.02191532
 Q    347 323 123     2.959759992140   105.00114792     6.90162215
 Q    347 323 123     1.570406760417   102.53225181   342.68798923
 Q    333 332 125     4.432968849973   116.22992395   187.99484451
 Q    350 333 332     2.998418398860    87.69653272   224.13028589
 Q    350 333 332     1.627360347644    90.77147879   247.54662534
 Q    279 278  72     4.516801252234   151.03188864   247.79453324
 Q    353 279 278     2.943487313766    91.32516236   319.91662554
 Q    354 353 279     1.602371877942    25.17654969   338.46360840
 Q    338 112 111     5.273859666140    84.16344570   337.38617790
 Q    356 338 112     2.874185857503    71.31997545   246.56355212
 Q    357 356 338     1.574494594040    25.02223491   214.23708887
 Q     39  38  26     4.675879020339   156.12156392    90.31247750
 Q    359  39  38     2.867966822482    77.65758093   130.69116562
 Q    360 359  39     1.570520455024    25.49313815   335.83610054
 Q    152  54  53     4.158471064043   113.69087486   208.87459603
 Q    362 152  54     2.901391252032    76.16017003   205.19828221
 Q    363 362 152     1.575288218729    23.45786861    62.30434234
 Q    112 111 110     3.668308412616   107.78895062   116.34116290
 Q    365 112 111     2.864478265171   113.06730966   315.49368237
 Q    365 112 111     1.579476467711   130.82022444   338.15849987
 Q    362 152  54     4.235052923578   145.61656181    47.88738642
 Q    368 362 152     2.901883534750    79.94253275    37.34165781
 Q    368 362 152     1.555785256049    76.52302353    13.15161975
 Q     92  31  29     3.294687520641    96.74721601   292.34085946
 Q    371  92  31     2.916919460382   135.91532790    32.52379646
 Q    371  92  31     1.551187771836   159.46514265    14.96057082
 Q    232 230  81     3.973191327577   109.45742937   122.51090798
 Q    374 232 230     2.772492942063   144.26723543   107.40459669
 Q    374 232 230     1.553718071655   162.18649810   156.34577568
 Q     79  77  49     4.543327659033   110.36663171   348.33432083
 Q    377  79  77     3.000204341241   124.57657936   326.24792867
 Q    377  79  77     1.594776596945   124.51978314   298.04116607
 Q     66  65  28     4.198212789102   113.71851838   146.58196373
 Q    380  66  65     2.981877663145    96.94204892    25.03928779
 Q    380  66  65     1.619772006655   119.81888748    20.63431495
 Q    341 255 254     4.665633941338   150.41976713   114.96312021
 Q    383 341 255     2.895723985576    92.30408671   229.15073729
 Q    383 341 255     1.584104566619    68.78622321   224.16412546
 Q    234 233 235     4.052526396001   109.39609886   311.76357500
 Q    386 234 233     2.775968455159   158.27621210   286.54823937
 Q    386 234 233     1.542877777561   135.62501369   258.66394330
 Q    226 224 214     3.915519845718   111.24873787   347.94517355
 Q    389 226 224     2.837925753349   112.60402911   200.67794476
 Q    389 226 224     1.580832435739   138.44135342   208.41434158
 Q    233  32  18     7.127073992358   137.86001685    61.27910130
 Q    392 233  32     2.775839810051    61.17998263   200.64470968
 Q    393 392 233     1.552568446584    28.32899883   267.43362865
 Q    177 176  58     4.196170815308   154.17324901   142.37899355
 Q    395 177 176     2.956742106908    63.67916959   123.79701883
 Q    395 177 176     1.591975104080    52.41027583   147.54927984
 Q    272 178 176     4.192509791692    98.08200756    92.62362335
 Q    398 272 178     2.793600749520   126.71610721    42.26190979
 Q    399 398 272     1.548307411769    26.04735653   188.47032137
 Q    276 275 261     6.228934075523   104.60197819   320.41011773
 Q    401 276 275     2.943183995926   137.05115130   330.37189594
 Q    401 276 275     1.590179558488   126.61906522   299.42566540
 Q    151 150 149     6.141377349162    86.07122386    88.62581955
 Q    404 151 150     3.116272418069    81.69070807    34.16041469
 Q    404 151 150     1.659519575352   103.98263203    31.84019945
 Q    117 116  32     4.194085274934   119.50022068    93.56762079
 Q    407 117 116     2.998954293249    81.71226311   285.27385012
 Q    408 407 117     1.610929183624    22.62883612   320.50997652
 Q    362 152  54     4.059437880866   141.61644216   279.51745740
 Q    410 362 152     2.794048119329   134.18726317   216.12498208
 Q    410 362 152     1.538473850938   122.78523418   184.46914612
 Q    159 158  84     4.742309055359   152.05540328    54.34576922
 Q    413 159 158     2.977563220313    67.54841678   219.79619149
 Q    414 413 159     1.610818341144    23.03646569    34.10239930
 Q    344 215 143     4.601085383941   148.62209449   142.03945591
 Q    416 344 215     3.147457868109    55.21913118    73.97460001
 Q    416 344 215     1.641344367069    47.59235277    48.78220324
 Q    340 339 338     6.685839311104   102.61571285    98.15129291
 Q    419 340 339     2.860798218847    25.35052292   154.35252486
 Q    419 340 339     1.597573177140    52.55831522   153.84833567
 Q    221 170  61     4.471988085386   131.42881886   121.28416372
 Q    422 221 170     3.001632330062    68.63657165   236.65084704
 Q    422 221 170     1.629224512260    48.94512286   250.52285841
 Q    305 132 133     4.535697031221   132.08515581    72.06360992
 Q    425 305 132     3.096441836351    61.83932170   323.76040122
 Q    425 305 132     1.647208269029    45.15394660   305.13770525
 Q    213 212  84     5.641584235138   137.66118846   350.25967109
 Q    428 213 212     2.860486132902   102.61700382   347.70982782
 Q    428 213 212     1.568927980770   122.58362126     5.71380606
 Q    227 147 146     4.142510722271    73.12057814   289.42337907
 Q    431 227 147     2.977023475317    75.33825128    68.92294197
 Q    432 431 227     1.645906985138    25.42704042   117.29211953
 Q    190 189 188     3.591474109435   108.65146263   177.65581552
 Q    434 190 189     3.088647385228   150.47807621    70.14798170
 Q    435 434 190     1.664354232984    22.85502409   176.59638628
 Q     74  14  13     3.136319205732   123.67125103   224.18599128
 Q    437  74  14     2.862545271357   142.21139249   193.07800038
 Q    438 437  74     1.601034152474    26.99998362   173.71783024
 Q    419 340 339     5.931031235964   107.57572615    37.22139468
 Q    440 419 340     2.711543000355   113.84087012   299.52113661
 Q    441 440 419     1.526005044554    27.47731604   139.65895028
 Q    183 182  36     4.196979215397   103.18515699    79.62081896
 Q    443 183 182     2.936442271511   100.94748234   192.87403831
 Q    444 443 183     1.594216692214    22.97694923   238.45389058
 Q    341 255 254     6.248967455308    70.66550221    63.58967960
 Q    446 341 255     2.897696465850    65.78606482   339.44784353
 Q    446 341 255     1.590740884200    45.65750189   357.54512113
 Q    218 119 117     4.711940318138   116.39471016   202.26223234
 Q    449 218 119     2.744790618194    67.82088136    65.35152513
 Q    449 218 119     1.518968402185    55.25741368    38.97967533
 Q    401 276 275     4.601783852710    63.47238917   126.25876813
 Q    452 401 276     2.963618400905    62.14800581   323.08251638
 Q    453 452 401     1.619551524518    24.53537860   313.06217113
 Q    282 281 187     5.894915789439   134.65184278   356.69942283
 Q    455 282 281     2.872508044958    57.04691033   296.76490567
 Q    456 455 282     1.563569954941    24.85659439     6.68117343
 Q    271 269 187     4.274040850426   100.93652310   184.55998773
 Q    458 271 269     2.788290750509   146.79282057   284.59909646
 Q    458 271 269     1.561627418346   174.65102190   290.31182293
 Q    333 332 125     4.881971322151   120.04964313   298.76717498
 Q    461 333 332     2.991980179433    77.20002845   133.24929704
 Q    462 461 333     1.619992458783    23.30019959    63.10357535
 Q    104  45  44     4.461354851446    70.49236632   181.70274943
 Q    464 104  45     3.020252983032    66.11144518   328.61048603
 Q    465 464 104     1.599695308349    23.42976315    43.94031659
 Q    447 446 341     4.352199700945   123.98999324   247.88538397
 Q    467 447 446     2.765657937319    78.72183403    59.28875396
 Q    468 467 447     1.542414798473    26.54703145   279.17515719
 Q    182  36  35     4.198170258111   167.95338663   273.96951480
 Q    470 182 184     2.746481441111    92.19740835   147.45097121
 Q    471 470 182     1.529277730700    28.18465843   300.11556331
 Q     47  30  29     3.440235916775    94.84195123    74.17416850
 Q    473  47  30     2.994247057374   160.24003489    70.73926383
 Q    473  47  30     1.612480178315   170.86411934   181.96172366
 Q    472 471 470     4.036501026362   110.91574882   175.40923445
 Q    476 472 471     3.012261394017   132.66468878   276.28456999
 Q    477 476 472     1.601257184327    22.59688027   150.26298479
 Q    464 104  45     4.545527931997   158.58781861   188.22084970
 Q    479 464 104     3.040815391498    59.85961362   225.55374969
 Q    480 479 464     1.636223495266    23.28364839    54.05694364
 Q    407 117 116     3.685402025992    69.66564157    52.96502169
 Q    482 407 117     3.106631599329    99.34676394   169.92986342
 Q    482 407 117     1.634148800821    87.39671265   150.88383965
 Q    441 440 419     5.242517190382    93.51852369   344.90962319
 Q    485 441 440     2.813217720946    92.56740415   156.22148685
 Q    485 441 440     1.550496973417    92.08970011   131.04858170
 Q    402 401 276     3.555598939941   113.06345813   100.26617145
 Q    488 402 401     3.026100068345    73.10564552   171.65932216
 Q    489 488 402     1.585231321557    21.74824404    88.29632881
 Q    196 195 194     3.744376817530    90.54256666   132.29410281
 Q    491 196 195     2.950576049720   131.25573684   305.80971660
 Q    491 196 195     1.616461616915   145.99722551   276.11649658
 Q    406 404 151     3.989515770928   106.40466632   205.73707984
 Q    494 406 404     3.081702434036   155.79768871   202.51036015
 Q    494 406 404     1.596119566949   174.97626157   253.09005029
 Q    179 147 146     4.131591357230    92.21644307   251.65460712
 Q    497 179 147     2.826325350711    70.07625423    88.60821043
 Q    497 179 147     1.542299031985    66.70716268   117.04107280
 Q     70  68  57     3.421917836529    83.30226961   151.79180249
 Q    500  70  68     2.996393043993   157.98539504   127.32068317
 Q    500  70  68     1.639385072080   142.15439689   165.32950553
 Q    392 233  32     4.626549770421   110.50879303   339.04964867
 Q    503 392 233     3.007515617083    71.77202066    44.15003302
 Q    503 392 233     1.641996945863    58.57322894    67.29936768
 Q    205 203 164     4.002206182662   120.51385754    90.96201575
 Q    506 205 203     2.983314424199   145.67397935   108.97789157
 Q    507 506 205     1.590404112547    23.34234004   197.83072967
 Q    287 233  32     4.660579579666   155.93011477   242.96531310
 Q    509 287 233     2.780017728840    90.05685065   240.63071289
 Q    510 509 287     1.534522782331    26.94691800   288.37742668
 Q    214 212  84     4.060185552271    96.87303576   167.78297071
 Q    512 214 212     2.623182205089   172.58018679   236.30666827
 Q    512 214 212     1.472895754354   156.24043608    24.90199815
 Q    425 305 132     4.947835693477   144.70302182   136.16856294
 Q    515 425 305     3.093210966404    54.75493321   271.61316181
 Q    516 515 425     1.610374894930    20.29388780     2.97463681
 Q    213 212  84     3.918437249379   151.52938592   142.19149852
 Q    518 213 212     2.852485107113    77.84939742   256.07820711
 Q    518 213 212     1.582300089807    61.13328291   234.19113810
 Q    130 128  64     4.009471621770   109.43373486   111.33402947
 Q    521 130 128     3.000680413022   152.71084563   300.50065370
 Q    522 521 130     1.623955479690    22.55470700   212.29090344
 Q    392 233  32     4.895120256470    93.02172063   271.38349844
 Q    524 392 233     2.728413790045   119.79468893   157.16387877
 Q    525 524 392     1.534755479698    27.99465399   103.10112476
 Q    120 119 117     4.937684794217    97.83133667   160.21546043
 Q    527 120 119     2.938083574209   112.97806059   261.35721648
 Q    528 527 120     1.600030124408    25.53854973   256.72258833
 Q    404 151 150     5.185878167042    72.26229728   188.03035911
 Q    530 404 151     3.071429967279    55.71557494   171.33186930
 Q    531 530 404     1.605377684642    21.17945684    36.50043176
 Q    426 425 305     4.462115208481    91.43511219   160.26726715
 Q    533 426 425     2.866596824139    67.55577088   153.67714629
 Q    533 426 425     1.602037551296    48.96145636   178.64326502
 Q    176  58  56     3.991976570975   122.26363265   353.86974438
 Q    536 176  58     2.765141402238    71.64278457   241.20326358
 Q    536 176  58     1.546576620814    62.51128751   212.77723936
 Q    430 428 213     3.484995207031   102.18230113   210.94788182
 Q    539 430 428     2.878655243421   155.30251778   326.58869816
 Q    539 430 428     1.585231321557   151.39529162    23.88010353
 Q    289 287 233     4.108883466882   112.17510633    71.06714037
 Q    542 289 287     3.128795311949   152.62972884   323.35999366
 Q    543 542 289     1.681112944205    21.51290701   132.87722114
 Q    328 327 326     3.698556618116    81.54132930   232.31937520
 Q    545 328 327     2.929014548036   146.37486272   213.56483662
 Q    545 328 327     1.590740884200   168.26551949   239.55685678
 Q     94  92  31     4.511105210276   168.72827491   128.09736232
 Q    548  94  92     2.939420254359    64.23246928   353.55368923
 Q    549 548  94     1.577100718357    22.31823542    61.30917178
 Q    289 287 233     4.229399602350    93.51054580   316.91254855
 Q    551 289 287     2.969516873470   132.08770384   136.50904570
 Q    551 289 287     1.594664631726   128.29062253   167.88290923
 Q    183 182  36     4.733980845240   135.22937444   227.81394721
 Q    554 183 182     2.809343419697    79.34165326   215.38010906
 Q    554 183 182     1.542762045815    57.62828441   232.33175350
 Q    149 138 137     4.302313388770   165.54262446   177.16928867
 Q    557 149 151     2.661832036616    70.12967695   280.34689622
 Q    557 149 151     1.505270957153    58.77211149   251.79452620
 Q     89  51  50     3.643448834364   167.99482027    68.43982066
 Q    560  89  91     2.909196404697   148.41968811   185.73531163
 Q    560  89  91     1.569610667573   170.99775898   212.58140231
 Q    313 312 311     3.844559462489    86.46731986    90.47685492
 Q    563 313 312     2.993948882022   130.35919226   251.13319630
 Q    564 563 313     1.634039533407    24.70236518   102.42779379
 Q    107  48  47     4.658625289461    47.86924043    50.19496097
 Q    566 107  48     2.781494566208    82.18337004    86.42259774
 Q    566 107  48     1.520378336031    86.22455258    59.19926112
 Q    265 263 104     3.767054226519   147.82042362    84.94184352
 Q    569 265 263     2.882622213469   142.51699296   332.69796736
 Q    569 265 263     1.600587995533   162.38899946    15.72700013
 Q    149 138 137     4.044190532654    63.83518357   230.68060583
 Q    572 149 138     2.893873564283   122.71416400   132.23879174
 Q    572 149 138     1.580380575665   141.85709983   152.37308305
 Q    235 233  32     3.497780469749   111.15473746   213.90551644
 Q    575 235 233     2.867780043065   132.38157773   202.89490816
 Q    575 235 233     1.571429715748   158.43090744   193.53874260
 Q     68  57  56     3.315809779637   115.68058211    54.27630417
 Q    578  68  57     2.730245555133   133.73596521   302.29322985
 Q    579 578  68     1.484126950905    27.74799615   180.73263867
 Q    462 461 333     4.644614700938    92.84870436   161.28281271
 Q    581 462 461     2.766238923996    82.60940605   115.95848657
 Q    582 581 462     1.525302841107    26.28178242   130.32233571
 Q    244 243 242     3.933581947437    85.75465902   123.13572758
 Q    584 244 243     2.876235188143   144.96372386   313.15829482
 Q    584 244 243     1.543803319203   153.84519673   358.98960082
 Q    178 176  58     4.205606632956   113.00701600   105.65051064
 Q    587 178 176     2.914653701277   133.67474970   301.24947646
 Q    587 178 176     1.618007308316   153.32485609   270.62971004
 Q    552 551 289     3.871079885143   163.44149454   294.40498076
 Q    590 552 551     2.960785372386    65.88334677   276.73795597
 Q    591 590 552     1.602817538326    24.85628842   288.74026286
 Q    377  79  77     4.055257179567    60.34784324   177.09305195
 Q    593 377  79     2.960061611437   144.91968288   346.80478406
 Q    593 377  79     1.605377684642   122.03084758   357.52827369
 Q    209 192 191     4.336458284444    59.91100519     4.51486208
 Q    596 209 192     2.840504171349   102.44949998   197.31075004
 Q    597 596 209     1.567219962721    26.09817483   239.00085787
 Q    267 266  91     4.306627400849   176.31343084   206.89624006
 Q    599 267 268     2.929075507578    74.42412966   174.24151437
 Q    599 267 268     1.607267345718    57.27414086   194.20612591
 Q    120 119 117     5.893431423777   134.30069892   335.85890393
 Q    602 120 119     2.774424320174    93.60752625    49.90591065
 Q    602 120 119     1.531727656545   110.61684306    29.55715170
 Q    151 150 149     4.052702631113    84.69739154   163.68815536
 Q    605 151 150     2.770753550690   124.12196094   223.34899587
 Q    605 151 150     1.544150254295   148.33282053   207.81935416
 Q    415 414 413     4.183556619833   119.51913356   122.26813052
 Q    608 415 414     2.994724076185   132.61047883    48.34494782
 Q    609 608 415     1.595672035869    22.11459984   120.88559047
 Q    374 232 230     4.428052148917    69.23605848   298.72997543
 Q    611 374 232     3.078572094607    93.36700619   104.83331449
 Q    611 374 232     1.658981521460    92.92858567   127.31329618
 Q     98  20  17     3.919211819689   123.08103789   230.58652564
 Q    614  98  20     3.069278270850   122.00730175   358.16717527
 Q    614  98  20     1.622305397489   144.30072446   359.25754979
 Q    278  72  71     4.329865288314   109.18547474    53.56318056
 Q    617 278  72     2.818860837770    84.36330594   338.60714458
 Q    617 278  72     1.550036270102    73.12372961   314.73600743
 Q    157 155 135     4.171375150092   114.24128422   254.87140456
 Q    620 157 155     2.952693304797   142.56505945   149.10688254
 Q    621 620 157     1.584329981713    23.01648577   200.48901956
 Q    310 309 308     3.583660218328    90.90630409   162.37623020
 Q    623 310 309     2.959940967406   165.22768638   185.64164228
 Q    623 310 309     1.605600113141   161.64636215    94.14978024
 Q    618 617 278     3.921580143879    95.16176783   230.59629171
 Q    626 618 617     2.977982954344   154.67101710     2.84174022
 Q    627 626 618     1.595672035869    22.51938683   123.71607131
 Q    456 455 282     5.004635612827    99.93140636   139.83844102
 Q    629 456 455     2.955715323995    85.62483403    93.15414004
 Q    630 629 456     1.581622880237    23.81733208    31.70510092
 Q    619 617 278     3.921762263423   100.10959298   300.29532650
 Q    632 619 617     2.811185966437   154.02921694   250.07822315
 Q    633 632 619     1.530911450222    25.93307529   181.99126669
 Q    373 371  92     3.837493618851    96.33741378   145.89305394
 Q    635 373 371     2.726711763475   123.85114830   314.31897769
 Q    636 635 373     1.506338146905    27.63109077   136.44726255
 Q    277 275 261     3.935760161460    89.67037851    76.09709118
 Q    638 277 275     3.063280453344   122.57273096   105.00645900
 Q    638 277 275     1.632180868186   144.70422413   106.15839023
 Q    161 155 135     3.780349781189    37.87130084   301.77564775
 Q    641 161 155     2.837988669464   115.54249322   288.21397557
 Q    641 161 155     1.564825605408   141.13935708   283.06256138
 Q    643 641 161     3.756849697688   110.93819741   189.78449840
 Q    644 643 641     2.858300577181   125.39297138   109.87912774
 Q    644 643 641     1.560369194256   152.82909116   108.99574534
 Q    622 621 620     4.052790745795   118.57777131   234.70825244
 Q    647 622 621     2.857738306972   138.66711875   100.26241249
 Q    648 647 622     1.606822919511    27.63184072   237.30421664
 Q    381 380  66     4.695123362420    97.56301844   285.97003436
 Q    650 381 380     2.894983958990    85.85073850    67.45189900
 Q    651 650 381     1.585006034648    24.29881602   193.34629953
 Q    322 321 320     4.092860632555    95.68856632   250.40806723
 Q    653 322 321     2.939784698009   139.38843524   106.93780036
 Q    653 322 321     1.599695308349   163.32076044    97.85326853
 Q    172 170  61     3.683657456887   141.60314607   252.64223658
 Q    656 172 170     3.088242692029   151.53882512   320.28631046
 Q    657 656 172     1.649591290064    21.35669610   224.55868749

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    basis set group =>   4
Atom 646Q    basis set group =>   4
Atom 647Q    basis set group =>   4
Atom 648Q    basis set group =>   4
Atom 649Q    basis set group =>   4
Atom 650Q    basis set group =>   4
Atom 651Q    basis set group =>   4
Atom 652Q    basis set group =>   4
Atom 653Q    basis set group =>   4
Atom 654Q    basis set group =>   4
Atom 655Q    basis set group =>   4
Atom 656Q    basis set group =>   4
Atom 657Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    basis set group =>   4
Atom 646Q    basis set group =>   4
Atom 647Q    basis set group =>   4
Atom 648Q    basis set group =>   4
Atom 649Q    basis set group =>   4
Atom 650Q    basis set group =>   4
Atom 651Q    basis set group =>   4
Atom 652Q    basis set group =>   4
Atom 653Q    basis set group =>   4
Atom 654Q    basis set group =>   4
Atom 655Q    basis set group =>   4
Atom 656Q    basis set group =>   4
Atom 657Q    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 --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
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                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - 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 final062.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    658
Number of basis functions                   ...   2692
Number of shells                            ...   1076
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2392
   # of shells in Aux-J                     ...    840
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 872
Organizing shell pair data                  ... done (  3.3 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    238250
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    282999
          la=0 lb=0:  62945 shell pairs
          la=1 lb=0:  68218 shell pairs
          la=1 lb=1:  18569 shell pairs
          la=2 lb=0:  35649 shell pairs
          la=2 lb=1:  20217 shell pairs
          la=2 lb=2:   5384 shell pairs
          la=3 lb=0:  14016 shell pairs
          la=3 lb=1:   8120 shell pairs
          la=3 lb=2:   4241 shell pairs
          la=3 lb=3:    891 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4973.281396712502 Eh

SHARK setup successfully completed in   8.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 332.9 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         .... final062.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            ....   4973.2813967125 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    20
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    16
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold I  (grad. norm)   ....   1.000e-05
   Converg. threshold II (energy diff.) ....   1.000e-08
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   0.010
   NR start threshold (gradient norm)   ....   0.001
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Orbital update algorithm             .... Taylor
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Quad. conv. algorithm                .... NR
 SOSCF                  CNVSOSCF        .... on
   Start iteration      SOSCFMaxIt      ....   150
   Startup grad/error   SOSCFStart      ....  0.003300
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off

SCF Procedure:
 Maximum # iterations   MaxIter         ....   500
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 0
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 Orbital Gradient       TolG            ....  1.000e-05
 Orbital Rotation angle TolX            ....  1.000e-05
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.124e-06
Time for diagonalization                   ...    1.056 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.109 sec
Total time needed                          ...    2.197 sec

Time for model grid setup =    2.041 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 (   0.7 sec)
  promolecular density results
     # of electrons  =    329.957279247
     EX              =   -285.931603404
     EC              =    -11.255103052
     EX+EC           =   -297.186706456
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.0 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                  ...   425953
Total number of batches                      ...     6841
Average number of points per batch           ...       62
Average number of grid points per atom       ...      647
Time for grid setup =    6.852 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                  ...    54129
Total number of batches                      ...     1074
Average number of points per batch           ...       50
Average number of grid points per atom       ...       82
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                  ...   118067
Total number of batches                      ...     2021
Average number of points per batch           ...       58
Average number of grid points per atom       ...      179
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                  ...   252345
Total number of batches                      ...     4119
Average number of points per batch           ...       61
Average number of grid points per atom       ...      384
UseSFitting                                  ... on

Time for X-Grid setup             =   12.233 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.192 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2626.2179371492   0.000000000000 2.16339486  0.00175568  0.3971374 0.7000
  1  -2627.7364423628  -1.518505213573 1.62751407  0.00133386  0.1540945 0.7000
                               ***Turning on DIIS***
  2  -2628.2174224093  -0.480980046487 0.66993271  0.00088671  0.0362367 0.0000
  3  -2629.0920787571  -0.874656347796 1.52196363  0.00121831  0.0897324 0.0000
  4  -2629.2544073479  -0.162328590845 0.35015998  0.00029662  0.0170610 0.0000
  5  -2629.2596413981  -0.005234050189 0.07393291  0.00007251  0.0046347 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  -2629.25997913  -0.0003377313  0.000181  0.000181  0.014615  0.000019
               *** Restarting incremental Fock matrix formation ***
  7  -2629.26004667  -0.0000675411  0.000074  0.000221  0.027356  0.000053
  8  -2629.26004833  -0.0000016581  0.000098  0.000081  0.006034  0.000011
  9  -2629.26005481  -0.0000064790  0.000023  0.000042  0.007884  0.000013
 10  -2629.26005489  -0.0000000846  0.000024  0.000018  0.001436  0.000002
 11  -2629.26005512  -0.0000002240  0.000005  0.000010  0.002892  0.000004
 12  -2629.26005512   0.0000000003  0.000003  0.000002  0.005583  0.000006
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.123278309 Eh
New exchange energy                            =    -58.123237389 Eh
Exchange energy change after final integration =      0.000040919 Eh
Total energy after final integration           =  -2629.260014136 Eh
Final COS-X integration done in                =    78.326 sec

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

Total Energy       :        -2629.26001414 Eh          -71545.80230 eV

Components:
Nuclear Repulsion  :         4973.28139671 Eh          135329.86684 eV
Electronic Energy  :        -7602.54141085 Eh         -206875.66914 eV
One Electron Energy:       -13649.30294455 Eh         -371416.41557 eV
Two Electron Energy:         6046.76153370 Eh          164540.74642 eV
Max COSX asymmetry :            0.00002001 Eh               0.00054 eV

Virial components:
Potential Energy   :        -5064.64985659 Eh         -137816.12903 eV
Kinetic Energy     :         2435.38984245 Eh           66270.32673 eV
Virial Ratio       :            2.07960540


DFT components:
N(Alpha)           :      165.000634048804 electrons
N(Beta)            :      165.000634048804 electrons
N(Total)           :      330.001268097609 electrons
E(X)               :     -231.504955830184 Eh       
E(C)               :      -13.364616920609 Eh       
E(XC)              :     -244.869572750793 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    6.0682e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    7.9936e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0067e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    8.3271e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3436e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final062.orca.gbw) ****
             **** DENSITY final062.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final062.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final062.orca.gbw) ****
             **** DENSITY final062.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.174611      -521.7677 
   1   2.0000     -19.172844      -521.7196 
   2   2.0000     -19.170262      -521.6493 
   3   2.0000     -19.167479      -521.5736 
   4   2.0000     -19.165982      -521.5329 
   5   2.0000     -19.164260      -521.4860 
   6   2.0000     -19.160755      -521.3906 
   7   2.0000     -19.158266      -521.3229 
   8   2.0000     -19.154167      -521.2114 
   9   2.0000     -19.152560      -521.1677 
  10   2.0000     -19.150655      -521.1158 
  11   2.0000     -19.148924      -521.0687 
  12   2.0000     -19.148261      -521.0507 
  13   2.0000     -19.147052      -521.0178 
  14   2.0000     -19.144986      -520.9616 
  15   2.0000     -19.143327      -520.9164 
  16   2.0000     -19.138773      -520.7925 
  17   2.0000     -19.137947      -520.7700 
  18   2.0000     -19.135968      -520.7162 
  19   2.0000     -19.133890      -520.6596 
  20   2.0000     -19.133104      -520.6382 
  21   2.0000     -19.132883      -520.6322 
  22   2.0000     -19.131380      -520.5913 
  23   2.0000     -19.129773      -520.5476 
  24   2.0000     -19.127845      -520.4951 
  25   2.0000     -19.125404      -520.4287 
  26   2.0000     -19.123879      -520.3872 
  27   2.0000     -19.116416      -520.1841 
  28   2.0000     -19.107585      -519.9438 
  29   2.0000     -19.094823      -519.5965 
  30   2.0000     -10.228566      -278.3334 
  31   2.0000     -10.227472      -278.3037 
  32   2.0000     -10.180939      -277.0374 
  33   2.0000     -10.170420      -276.7512 
  34   2.0000      -1.072176       -29.1754 
  35   2.0000      -1.057409       -28.7736 
  36   2.0000      -1.050783       -28.5933 
  37   2.0000      -1.049996       -28.5719 
  38   2.0000      -1.043528       -28.3958 
  39   2.0000      -1.040864       -28.3234 
  40   2.0000      -1.038692       -28.2642 
  41   2.0000      -1.037474       -28.2311 
  42   2.0000      -1.036303       -28.1992 
  43   2.0000      -1.035497       -28.1773 
  44   2.0000      -1.032152       -28.0863 
  45   2.0000      -1.029782       -28.0218 
  46   2.0000      -1.029320       -28.0092 
  47   2.0000      -1.028362       -27.9831 
  48   2.0000      -1.026819       -27.9412 
  49   2.0000      -1.024612       -27.8811 
  50   2.0000      -1.022791       -27.8316 
  51   2.0000      -1.021213       -27.7886 
  52   2.0000      -1.015074       -27.6216 
  53   2.0000      -1.013660       -27.5831 
  54   2.0000      -1.012552       -27.5529 
  55   2.0000      -1.010184       -27.4885 
  56   2.0000      -1.006902       -27.3992 
  57   2.0000      -1.004393       -27.3309 
  58   2.0000      -1.003651       -27.3107 
  59   2.0000      -1.003036       -27.2940 
  60   2.0000      -0.999627       -27.2012 
  61   2.0000      -0.997712       -27.1491 
  62   2.0000      -0.991698       -26.9855 
  63   2.0000      -0.966595       -26.3024 
  64   2.0000      -0.812434       -22.1075 
  65   2.0000      -0.733499       -19.9595 
  66   2.0000      -0.656409       -17.8618 
  67   2.0000      -0.602325       -16.3901 
  68   2.0000      -0.582517       -15.8511 
  69   2.0000      -0.581294       -15.8178 
  70   2.0000      -0.576722       -15.6934 
  71   2.0000      -0.575155       -15.6508 
  72   2.0000      -0.569021       -15.4839 
  73   2.0000      -0.567808       -15.4508 
  74   2.0000      -0.567766       -15.4497 
  75   2.0000      -0.566290       -15.4095 
  76   2.0000      -0.563985       -15.3468 
  77   2.0000      -0.561956       -15.2916 
  78   2.0000      -0.559325       -15.2200 
  79   2.0000      -0.558020       -15.1845 
  80   2.0000      -0.551176       -14.9983 
  81   2.0000      -0.548682       -14.9304 
  82   2.0000      -0.548530       -14.9263 
  83   2.0000      -0.543569       -14.7913 
  84   2.0000      -0.540048       -14.6954 
  85   2.0000      -0.539944       -14.6926 
  86   2.0000      -0.536804       -14.6072 
  87   2.0000      -0.533315       -14.5122 
  88   2.0000      -0.532701       -14.4955 
  89   2.0000      -0.532411       -14.4876 
  90   2.0000      -0.531222       -14.4553 
  91   2.0000      -0.530699       -14.4411 
  92   2.0000      -0.529296       -14.4029 
  93   2.0000      -0.528837       -14.3904 
  94   2.0000      -0.517615       -14.0850 
  95   2.0000      -0.514388       -13.9972 
  96   2.0000      -0.501354       -13.6425 
  97   2.0000      -0.498578       -13.5670 
  98   2.0000      -0.488201       -13.2846 
  99   2.0000      -0.468068       -12.7368 
 100   2.0000      -0.460262       -12.5244 
 101   2.0000      -0.457088       -12.4380 
 102   2.0000      -0.449193       -12.2232 
 103   2.0000      -0.442481       -12.0405 
 104   2.0000      -0.435579       -11.8527 
 105   2.0000      -0.432385       -11.7658 
 106   2.0000      -0.431162       -11.7325 
 107   2.0000      -0.430758       -11.7215 
 108   2.0000      -0.427165       -11.6238 
 109   2.0000      -0.425503       -11.5785 
 110   2.0000      -0.424458       -11.5501 
 111   2.0000      -0.422043       -11.4844 
 112   2.0000      -0.421435       -11.4678 
 113   2.0000      -0.418028       -11.3751 
 114   2.0000      -0.416580       -11.3357 
 115   2.0000      -0.413959       -11.2644 
 116   2.0000      -0.413234       -11.2447 
 117   2.0000      -0.410290       -11.1646 
 118   2.0000      -0.409266       -11.1367 
 119   2.0000      -0.406284       -11.0556 
 120   2.0000      -0.401808       -10.9337 
 121   2.0000      -0.399539       -10.8720 
 122   2.0000      -0.397168       -10.8075 
 123   2.0000      -0.391018       -10.6401 
 124   2.0000      -0.390421       -10.6239 
 125   2.0000      -0.389641       -10.6027 
 126   2.0000      -0.387202       -10.5363 
 127   2.0000      -0.381523       -10.3818 
 128   2.0000      -0.379151       -10.3172 
 129   2.0000      -0.378153       -10.2901 
 130   2.0000      -0.373332       -10.1589 
 131   2.0000      -0.371194       -10.1007 
 132   2.0000      -0.369259       -10.0480 
 133   2.0000      -0.364928        -9.9302 
 134   2.0000      -0.362761        -9.8712 
 135   2.0000      -0.361070        -9.8252 
 136   2.0000      -0.359683        -9.7875 
 137   2.0000      -0.356534        -9.7018 
 138   2.0000      -0.354685        -9.6515 
 139   2.0000      -0.351472        -9.5640 
 140   2.0000      -0.351046        -9.5524 
 141   2.0000      -0.347922        -9.4674 
 142   2.0000      -0.344009        -9.3610 
 143   2.0000      -0.343757        -9.3541 
 144   2.0000      -0.342970        -9.3327 
 145   2.0000      -0.338228        -9.2036 
 146   2.0000      -0.336251        -9.1498 
 147   2.0000      -0.335465        -9.1285 
 148   2.0000      -0.332424        -9.0457 
 149   2.0000      -0.331648        -9.0246 
 150   2.0000      -0.330036        -8.9807 
 151   2.0000      -0.329289        -8.9604 
 152   2.0000      -0.328040        -8.9264 
 153   2.0000      -0.327617        -8.9149 
 154   2.0000      -0.324107        -8.8194 
 155   2.0000      -0.322094        -8.7646 
 156   2.0000      -0.319205        -8.6860 
 157   2.0000      -0.318762        -8.6740 
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 1495   0.0000       3.681249       100.1719 
 1496   0.0000       3.686116       100.3043 
 1497   0.0000       3.688003       100.3557 
 1498   0.0000       3.689900       100.4073 
 1499   0.0000       3.691977       100.4638 
 1500   0.0000       3.695188       100.5512 
 1501   0.0000       3.698367       100.6377 
 1502   0.0000       3.703180       100.7687 
 1503   0.0000       3.706364       100.8553 
 1504   0.0000       3.709036       100.9280 
 1505   0.0000       3.711560       100.9967 
 1506   0.0000       3.712313       101.0172 
 1507   0.0000       3.715177       101.0951 
 1508   0.0000       3.718578       101.1876 
 1509   0.0000       3.720513       101.2403 
 1510   0.0000       3.723119       101.3112 
 1511   0.0000       3.726568       101.4051 
 1512   0.0000       3.728783       101.4653 
 1513   0.0000       3.733425       101.5917 
 1514   0.0000       3.735787       101.6559 
 1515   0.0000       3.737883       101.7130 
 1516   0.0000       3.741907       101.8225 
 1517   0.0000       3.746414       101.9451 
 1518   0.0000       3.748435       102.0001 
 1519   0.0000       3.750545       102.0575 
 1520   0.0000       3.752902       102.1217 
 1521   0.0000       3.756424       102.2175 
 1522   0.0000       3.759029       102.2884 
 1523   0.0000       3.763258       102.4035 
 1524   0.0000       3.766115       102.4812 
 1525   0.0000       3.769640       102.5771 
 1526   0.0000       3.772809       102.6633 
 1527   0.0000       3.776625       102.7672 
 1528   0.0000       3.782086       102.9158 
 1529   0.0000       3.782350       102.9230 
 1530   0.0000       3.786267       103.0296 
 1531   0.0000       3.786812       103.0444 
 1532   0.0000       3.791034       103.1593 
 1533   0.0000       3.792835       103.2083 
 1534   0.0000       3.795807       103.2892 
 1535   0.0000       3.799376       103.3863 
 1536   0.0000       3.800100       103.4060 
 1537   0.0000       3.802815       103.4799 
 1538   0.0000       3.805405       103.5503 
 1539   0.0000       3.808316       103.6295 
 1540   0.0000       3.809383       103.6586 
 1541   0.0000       3.811877       103.7265 
 1542   0.0000       3.815197       103.8168 
 1543   0.0000       3.822655       104.0197 
 1544   0.0000       3.823412       104.0403 
 1545   0.0000       3.825262       104.0907 
 1546   0.0000       3.829076       104.1945 
 1547   0.0000       3.831393       104.2575 
 1548   0.0000       3.832471       104.2868 
 1549   0.0000       3.834036       104.3294 
 1550   0.0000       3.836808       104.4049 
 1551   0.0000       3.841504       104.5326 
 1552   0.0000       3.842730       104.5660 
 1553   0.0000       3.844430       104.6122 
 1554   0.0000       3.845130       104.6313 
 1555   0.0000       3.847534       104.6967 
 1556   0.0000       3.849775       104.7577 
 1557   0.0000       3.854831       104.8953 
 1558   0.0000       3.858720       105.0011 
 1559   0.0000       3.860657       105.0538 
 1560   0.0000       3.861297       105.0712 
 1561   0.0000       3.864622       105.1617 
 1562   0.0000       3.868549       105.2686 
 1563   0.0000       3.870429       105.3197 
 1564   0.0000       3.871838       105.3581 
 1565   0.0000       3.873913       105.4145 
 1566   0.0000       3.876154       105.4755 
 1567   0.0000       3.877934       105.5240 
 1568   0.0000       3.882200       105.6400 
 1569   0.0000       3.884658       105.7069 
 1570   0.0000       3.890267       105.8595 
 1571   0.0000       3.893219       105.9399 
 1572   0.0000       3.897768       106.0637 
 1573   0.0000       3.901781       106.1729 
 1574   0.0000       3.902675       106.1972 
 1575   0.0000       3.906306       106.2960 
 1576   0.0000       3.909404       106.3803 
 1577   0.0000       3.910260       106.4036 
 1578   0.0000       3.916564       106.5751 
 1579   0.0000       3.917351       106.5965 
 1580   0.0000       3.921130       106.6994 
 1581   0.0000       3.922786       106.7444 
 1582   0.0000       3.925217       106.8106 
 1583   0.0000       3.928047       106.8876 
 1584   0.0000       3.930802       106.9626 
 1585   0.0000       3.931693       106.9868 
 1586   0.0000       3.935964       107.1030 
 1587   0.0000       3.936372       107.1141 
 1588   0.0000       3.937075       107.1332 
 1589   0.0000       3.942161       107.2717 
 1590   0.0000       3.943162       107.2989 
 1591   0.0000       3.944003       107.3218 
 1592   0.0000       3.948286       107.4383 
 1593   0.0000       3.949153       107.4619 
 1594   0.0000       3.950352       107.4946 
 1595   0.0000       3.955166       107.6255 
 1596   0.0000       3.958962       107.7288 
 1597   0.0000       3.960490       107.7704 
 1598   0.0000       3.961761       107.8050 
 1599   0.0000       3.964542       107.8807 
 1600   0.0000       3.967103       107.9503 
 1601   0.0000       3.969518       108.0161 
 1602   0.0000       3.972605       108.1001 
 1603   0.0000       3.973994       108.1379 
 1604   0.0000       3.974917       108.1630 
 1605   0.0000       3.977037       108.2207 
 1606   0.0000       3.979114       108.2772 
 1607   0.0000       3.982052       108.3572 
 1608   0.0000       3.984628       108.4272 
 1609   0.0000       3.985610       108.4540 
 1610   0.0000       3.988538       108.5336 
 1611   0.0000       3.992047       108.6291 
 1612   0.0000       3.992529       108.6422 
 1613   0.0000       3.994897       108.7067 
 1614   0.0000       3.998239       108.7976 
 1615   0.0000       4.001134       108.8764 
 1616   0.0000       4.004559       108.9696 
 1617   0.0000       4.005201       108.9871 
 1618   0.0000       4.008904       109.0878 
 1619   0.0000       4.010887       109.1418 
 1620   0.0000       4.012310       109.1805 
 1621   0.0000       4.013999       109.2265 
 1622   0.0000       4.015455       109.2661 
 1623   0.0000       4.016055       109.2824 
 1624   0.0000       4.019198       109.3679 
 1625   0.0000       4.022976       109.4707 
 1626   0.0000       4.023841       109.4943 
 1627   0.0000       4.026164       109.5575 
 1628   0.0000       4.027934       109.6056 
 1629   0.0000       4.029813       109.6568 
 1630   0.0000       4.031186       109.6941 
 1631   0.0000       4.033056       109.7450 
 1632   0.0000       4.038246       109.8863 
 1633   0.0000       4.039611       109.9234 
 1634   0.0000       4.039922       109.9319 
 1635   0.0000       4.041608       109.9777 
 1636   0.0000       4.043179       110.0205 
 1637   0.0000       4.046166       110.1018 
 1638   0.0000       4.049710       110.1982 
 1639   0.0000       4.051149       110.2374 
 1640   0.0000       4.054627       110.3320 
 1641   0.0000       4.055571       110.3577 
 1642   0.0000       4.057574       110.4122 
 1643   0.0000       4.059733       110.4710 
 1644   0.0000       4.062612       110.5493 
 1645   0.0000       4.063280       110.5675 
 1646   0.0000       4.065691       110.6331 
 1647   0.0000       4.066630       110.6586 
 1648   0.0000       4.069420       110.7346 
 1649   0.0000       4.070430       110.7620 
 1650   0.0000       4.070675       110.7687 
 1651   0.0000       4.071374       110.7877 
 1652   0.0000       4.073580       110.8478 
 1653   0.0000       4.076003       110.9137 
 1654   0.0000       4.078518       110.9821 
 1655   0.0000       4.080491       111.0358 
 1656   0.0000       4.082639       111.0943 
 1657   0.0000       4.085395       111.1692 
 1658   0.0000       4.087071       111.2148 
 1659   0.0000       4.089433       111.2791 
 1660   0.0000       4.092098       111.3517 
 1661   0.0000       4.092970       111.3754 
 1662   0.0000       4.096174       111.4626 
 1663   0.0000       4.100149       111.5707 
 1664   0.0000       4.100971       111.5931 
 1665   0.0000       4.105170       111.7074 
 1666   0.0000       4.106894       111.7543 
 1667   0.0000       4.108086       111.7867 
 1668   0.0000       4.110659       111.8567 
 1669   0.0000       4.112101       111.8960 
 1670   0.0000       4.114682       111.9662 
 1671   0.0000       4.116794       112.0237 
 1672   0.0000       4.120879       112.1348 
 1673   0.0000       4.122650       112.1830 
 1674   0.0000       4.124260       112.2268 
 1675   0.0000       4.127754       112.3219 
 1676   0.0000       4.130247       112.3897 
 1677   0.0000       4.131048       112.4115 
 1678   0.0000       4.132293       112.4454 
 1679   0.0000       4.134670       112.5101 
 1680   0.0000       4.139241       112.6345 
 1681   0.0000       4.140881       112.6791 
 1682   0.0000       4.142929       112.7348 
 1683   0.0000       4.144465       112.7766 
 1684   0.0000       4.145967       112.8175 
 1685   0.0000       4.148420       112.8842 
 1686   0.0000       4.150920       112.9523 
 1687   0.0000       4.153906       113.0335 
 1688   0.0000       4.157574       113.1333 
 1689   0.0000       4.159160       113.1765 
 1690   0.0000       4.161518       113.2407 
 1691   0.0000       4.163365       113.2909 
 1692   0.0000       4.164248       113.3149 
 1693   0.0000       4.169732       113.4642 
 1694   0.0000       4.170999       113.4986 
 1695   0.0000       4.172047       113.5272 
 1696   0.0000       4.176937       113.6602 
 1697   0.0000       4.178899       113.7136 
 1698   0.0000       4.181087       113.7732 
 1699   0.0000       4.183514       113.8392 
 1700   0.0000       4.186355       113.9165 
 1701   0.0000       4.189278       113.9960 
 1702   0.0000       4.191179       114.0478 
 1703   0.0000       4.197044       114.2074 
 1704   0.0000       4.197928       114.2314 
 1705   0.0000       4.200886       114.3119 
 1706   0.0000       4.203225       114.3756 
 1707   0.0000       4.207747       114.4986 
 1708   0.0000       4.208556       114.5206 
 1709   0.0000       4.213171       114.6462 
 1710   0.0000       4.214805       114.6907 
 1711   0.0000       4.215992       114.7230 
 1712   0.0000       4.218736       114.7977 
 1713   0.0000       4.221081       114.8614 
 1714   0.0000       4.223920       114.9387 
 1715   0.0000       4.228024       115.0504 
 1716   0.0000       4.233255       115.1927 
 1717   0.0000       4.234435       115.2248 
 1718   0.0000       4.235095       115.2428 
 1719   0.0000       4.239583       115.3649 
 1720   0.0000       4.241401       115.4144 
 1721   0.0000       4.245616       115.5291 
 1722   0.0000       4.248503       115.6077 
 1723   0.0000       4.250924       115.6735 
 1724   0.0000       4.254239       115.7637 
 1725   0.0000       4.257306       115.8472 
 1726   0.0000       4.261363       115.9576 
 1727   0.0000       4.263687       116.0208 
 1728   0.0000       4.266575       116.0994 
 1729   0.0000       4.268556       116.1533 
 1730   0.0000       4.274349       116.3109 
 1731   0.0000       4.274764       116.3222 
 1732   0.0000       4.278071       116.4122 
 1733   0.0000       4.283347       116.5558 
 1734   0.0000       4.285016       116.6012 
 1735   0.0000       4.288976       116.7090 
 1736   0.0000       4.290952       116.7627 
 1737   0.0000       4.295684       116.8915 
 1738   0.0000       4.298702       116.9736 
 1739   0.0000       4.300375       117.0192 
 1740   0.0000       4.301888       117.0603 
 1741   0.0000       4.315409       117.4282 
 1742   0.0000       4.317023       117.4722 
 1743   0.0000       4.320995       117.5802 
 1744   0.0000       4.323168       117.6394 
 1745   0.0000       4.325775       117.7103 
 1746   0.0000       4.334919       117.9591 
 1747   0.0000       4.335629       117.9784 
 1748   0.0000       4.341246       118.1313 
 1749   0.0000       4.347473       118.3007 
 1750   0.0000       4.348660       118.3331 
 1751   0.0000       4.351345       118.4061 
 1752   0.0000       4.356612       118.5494 
 1753   0.0000       4.359159       118.6187 
 1754   0.0000       4.364817       118.7727 
 1755   0.0000       4.369306       118.8949 
 1756   0.0000       4.371663       118.9590 
 1757   0.0000       4.376674       119.0953 
 1758   0.0000       4.378573       119.1470 
 1759   0.0000       4.381087       119.2154 
 1760   0.0000       4.386538       119.3638 
 1761   0.0000       4.397349       119.6580 
 1762   0.0000       4.400253       119.7370 
 1763   0.0000       4.402680       119.8030 
 1764   0.0000       4.404655       119.8568 
 1765   0.0000       4.410832       120.0248 
 1766   0.0000       4.416362       120.1753 
 1767   0.0000       4.419051       120.2485 
 1768   0.0000       4.424034       120.3841 
 1769   0.0000       4.428645       120.5096 
 1770   0.0000       4.432890       120.6251 
 1771   0.0000       4.436374       120.7199 
 1772   0.0000       4.440308       120.8269 
 1773   0.0000       4.446151       120.9859 
 1774   0.0000       4.451118       121.1211 
 1775   0.0000       4.455579       121.2425 
 1776   0.0000       4.460246       121.3695 
 1777   0.0000       4.466324       121.5349 
 1778   0.0000       4.468726       121.6002 
 1779   0.0000       4.474071       121.7457 
 1780   0.0000       4.477483       121.8385 
 1781   0.0000       4.482147       121.9654 
 1782   0.0000       4.489432       122.1636 
 1783   0.0000       4.498081       122.3990 
 1784   0.0000       4.502208       122.5113 
 1785   0.0000       4.506266       122.6217 
 1786   0.0000       4.512035       122.7787 
 1787   0.0000       4.515292       122.8673 
 1788   0.0000       4.520291       123.0034 
 1789   0.0000       4.521846       123.0457 
 1790   0.0000       4.524796       123.1260 
 1791   0.0000       4.536986       123.4577 
 1792   0.0000       4.540741       123.5598 
 1793   0.0000       4.546888       123.7271 
 1794   0.0000       4.549668       123.8028 
 1795   0.0000       4.555481       123.9610 
 1796   0.0000       4.572258       124.4175 
 1797   0.0000       4.581093       124.6579 
 1798   0.0000       4.585435       124.7760 
 1799   0.0000       4.585518       124.7783 
 1800   0.0000       4.595250       125.0431 
 1801   0.0000       4.599399       125.1560 
 1802   0.0000       4.603697       125.2730 
 1803   0.0000       4.608370       125.4001 
 1804   0.0000       4.617107       125.6379 
 1805   0.0000       4.630353       125.9983 
 1806   0.0000       4.631303       126.0242 
 1807   0.0000       4.633905       126.0950 
 1808   0.0000       4.640445       126.2729 
 1809   0.0000       4.644251       126.3765 
 1810   0.0000       4.647347       126.4608 
 1811   0.0000       4.649908       126.5304 
 1812   0.0000       4.656665       126.7143 
 1813   0.0000       4.658546       126.7655 
 1814   0.0000       4.662699       126.8785 
 1815   0.0000       4.671286       127.1122 
 1816   0.0000       4.678281       127.3025 
 1817   0.0000       4.682327       127.4126 
 1818   0.0000       4.685993       127.5123 
 1819   0.0000       4.693349       127.7125 
 1820   0.0000       4.696919       127.8097 
 1821   0.0000       4.700080       127.8957 
 1822   0.0000       4.702772       127.9689 
 1823   0.0000       4.709986       128.1652 
 1824   0.0000       4.714247       128.2812 
 1825   0.0000       4.718420       128.3947 
 1826   0.0000       4.718826       128.4058 
 1827   0.0000       4.724148       128.5506 
 1828   0.0000       4.726187       128.6061 
 1829   0.0000       4.729260       128.6897 
 1830   0.0000       4.731893       128.7613 
 1831   0.0000       4.734376       128.8289 
 1832   0.0000       4.740582       128.9978 
 1833   0.0000       4.743793       129.0852 
 1834   0.0000       4.745200       129.1234 
 1835   0.0000       4.747658       129.1903 
 1836   0.0000       4.750706       129.2733 
 1837   0.0000       4.757910       129.4693 
 1838   0.0000       4.757934       129.4700 
 1839   0.0000       4.759619       129.5158 
 1840   0.0000       4.763310       129.6162 
 1841   0.0000       4.765986       129.6891 
 1842   0.0000       4.769227       129.7773 
 1843   0.0000       4.771173       129.8302 
 1844   0.0000       4.774386       129.9177 
 1845   0.0000       4.776829       129.9841 
 1846   0.0000       4.778865       130.0395 
 1847   0.0000       4.785090       130.2089 
 1848   0.0000       4.785857       130.2298 
 1849   0.0000       4.788977       130.3147 
 1850   0.0000       4.790142       130.3464 
 1851   0.0000       4.791296       130.3778 
 1852   0.0000       4.794140       130.4552 
 1853   0.0000       4.798190       130.5654 
 1854   0.0000       4.800012       130.6150 
 1855   0.0000       4.803274       130.7037 
 1856   0.0000       4.805708       130.7700 
 1857   0.0000       4.808526       130.8466 
 1858   0.0000       4.811827       130.9365 
 1859   0.0000       4.813094       130.9709 
 1860   0.0000       4.815824       131.0452 
 1861   0.0000       4.817862       131.1007 
 1862   0.0000       4.820298       131.1670 
 1863   0.0000       4.822606       131.2298 
 1864   0.0000       4.827107       131.3523 
 1865   0.0000       4.831771       131.4792 
 1866   0.0000       4.832631       131.5026 
 1867   0.0000       4.835026       131.5677 
 1868   0.0000       4.836412       131.6055 
 1869   0.0000       4.841645       131.7479 
 1870   0.0000       4.844670       131.8302 
 1871   0.0000       4.847215       131.8994 
 1872   0.0000       4.847650       131.9112 
 1873   0.0000       4.852165       132.0341 
 1874   0.0000       4.853167       132.0614 
 1875   0.0000       4.855643       132.1288 
 1876   0.0000       4.858885       132.2170 
 1877   0.0000       4.861938       132.3001 
 1878   0.0000       4.866626       132.4276 
 1879   0.0000       4.868787       132.4864 
 1880   0.0000       4.869289       132.5001 
 1881   0.0000       4.870158       132.5237 
 1882   0.0000       4.872807       132.5958 
 1883   0.0000       4.876560       132.6979 
 1884   0.0000       4.879212       132.7701 
 1885   0.0000       4.882761       132.8667 
 1886   0.0000       4.887144       132.9859 
 1887   0.0000       4.888552       133.0243 
 1888   0.0000       4.892934       133.1435 
 1889   0.0000       4.896991       133.2539 
 1890   0.0000       4.897866       133.2777 
 1891   0.0000       4.902599       133.4065 
 1892   0.0000       4.904075       133.4467 
 1893   0.0000       4.906750       133.5195 
 1894   0.0000       4.912374       133.6725 
 1895   0.0000       4.916113       133.7742 
 1896   0.0000       4.917250       133.8052 
 1897   0.0000       4.919764       133.8736 
 1898   0.0000       4.921762       133.9280 
 1899   0.0000       4.929302       134.1331 
 1900   0.0000       4.930298       134.1602 
 1901   0.0000       4.935781       134.3094 
 1902   0.0000       4.940862       134.4477 
 1903   0.0000       4.942637       134.4960 
 1904   0.0000       4.946306       134.5958 
 1905   0.0000       4.947730       134.6346 
 1906   0.0000       4.949812       134.6912 
 1907   0.0000       4.955227       134.8386 
 1908   0.0000       4.957076       134.8889 
 1909   0.0000       4.958958       134.9401 
 1910   0.0000       4.963166       135.0546 
 1911   0.0000       4.965522       135.1187 
 1912   0.0000       4.968154       135.1903 
 1913   0.0000       4.971016       135.2682 
 1914   0.0000       4.976378       135.4141 
 1915   0.0000       4.981306       135.5482 
 1916   0.0000       4.984612       135.6382 
 1917   0.0000       4.985188       135.6539 
 1918   0.0000       4.988852       135.7536 
 1919   0.0000       4.992238       135.8457 
 1920   0.0000       4.995706       135.9401 
 1921   0.0000       4.997258       135.9823 
 1922   0.0000       5.002949       136.1372 
 1923   0.0000       5.007513       136.2613 
 1924   0.0000       5.010706       136.3482 
 1925   0.0000       5.013032       136.4115 
 1926   0.0000       5.018266       136.5540 
 1927   0.0000       5.022122       136.6589 
 1928   0.0000       5.029622       136.8630 
 1929   0.0000       5.030615       136.8900 
 1930   0.0000       5.033179       136.9598 
 1931   0.0000       5.035089       137.0117 
 1932   0.0000       5.039318       137.1268 
 1933   0.0000       5.045782       137.3027 
 1934   0.0000       5.052508       137.4857 
 1935   0.0000       5.055181       137.5585 
 1936   0.0000       5.062606       137.7605 
 1937   0.0000       5.065044       137.8269 
 1938   0.0000       5.070708       137.9810 
 1939   0.0000       5.073902       138.0679 
 1940   0.0000       5.079147       138.2106 
 1941   0.0000       5.085147       138.3739 
 1942   0.0000       5.087939       138.4498 
 1943   0.0000       5.092222       138.5664 
 1944   0.0000       5.100937       138.8035 
 1945   0.0000       5.104910       138.9117 
 1946   0.0000       5.107045       138.9698 
 1947   0.0000       5.116038       139.2145 
 1948   0.0000       5.119594       139.3112 
 1949   0.0000       5.121280       139.3571 
 1950   0.0000       5.128090       139.5424 
 1951   0.0000       5.134033       139.7041 
 1952   0.0000       5.135812       139.7525 
 1953   0.0000       5.141976       139.9203 
 1954   0.0000       5.146408       140.0409 
 1955   0.0000       5.154044       140.2487 
 1956   0.0000       5.157022       140.3297 
 1957   0.0000       5.173021       140.7651 
 1958   0.0000       5.173601       140.7808 
 1959   0.0000       5.178395       140.9113 
 1960   0.0000       5.182344       141.0187 
 1961   0.0000       5.186618       141.1351 
 1962   0.0000       5.195525       141.3774 
 1963   0.0000       5.202348       141.5631 
 1964   0.0000       5.209656       141.7620 
 1965   0.0000       5.212881       141.8497 
 1966   0.0000       5.215692       141.9262 
 1967   0.0000       5.224621       142.1692 
 1968   0.0000       5.231136       142.3464 
 1969   0.0000       5.237725       142.5257 
 1970   0.0000       5.239779       142.5816 
 1971   0.0000       5.253110       142.9444 
 1972   0.0000       5.257469       143.0630 
 1973   0.0000       5.266145       143.2991 
 1974   0.0000       5.271119       143.4344 
 1975   0.0000       5.272996       143.4855 
 1976   0.0000       5.279934       143.6743 
 1977   0.0000       5.285518       143.8263 
 1978   0.0000       5.292749       144.0230 
 1979   0.0000       5.294250       144.0639 
 1980   0.0000       5.299307       144.2015 
 1981   0.0000       5.301684       144.2661 
 1982   0.0000       5.316876       144.6795 
 1983   0.0000       5.323867       144.8698 
 1984   0.0000       5.327342       144.9644 
 1985   0.0000       5.332787       145.1125 
 1986   0.0000       5.337121       145.2305 
 1987   0.0000       5.341700       145.3551 
 1988   0.0000       5.348755       145.5470 
 1989   0.0000       5.352784       145.6567 
 1990   0.0000       5.355059       145.7186 
 1991   0.0000       5.360569       145.8685 
 1992   0.0000       5.370029       146.1259 
 1993   0.0000       5.373281       146.2144 
 1994   0.0000       5.394101       146.7809 
 1995   0.0000       5.396608       146.8492 
 1996   0.0000       5.408366       147.1691 
 1997   0.0000       5.421996       147.5400 
 1998   0.0000       5.434850       147.8898 
 1999   0.0000       5.439068       148.0046 
 2000   0.0000       5.444818       148.1610 
 2001   0.0000       5.454004       148.4110 
 2002   0.0000       5.477348       149.0462 
 2003   0.0000       5.485310       149.2629 
 2004   0.0000       5.505006       149.7988 
 2005   0.0000       5.513437       150.0282 
 2006   0.0000       5.518417       150.1638 
 2007   0.0000       5.530514       150.4929 
 2008   0.0000       5.549370       151.0060 
 2009   0.0000       5.552826       151.1001 
 2010   0.0000       5.554567       151.1474 
 2011   0.0000       5.578875       151.8089 
 2012   0.0000       5.581396       151.8775 
 2013   0.0000       5.588431       152.0689 
 2014   0.0000       5.590709       152.1309 
 2015   0.0000       5.595890       152.2719 
 2016   0.0000       5.601492       152.4244 
 2017   0.0000       5.612291       152.7182 
 2018   0.0000       5.625015       153.0644 
 2019   0.0000       5.639136       153.4487 
 2020   0.0000       5.667585       154.2228 
 2021   0.0000       5.673371       154.3803 
 2022   0.0000       5.683558       154.6575 
 2023   0.0000       5.688571       154.7939 
 2024   0.0000       5.697654       155.0410 
 2025   0.0000       5.705570       155.2565 
 2026   0.0000       5.707192       155.3006 
 2027   0.0000       5.712634       155.4487 
 2028   0.0000       5.715479       155.5261 
 2029   0.0000       5.726063       155.8141 
 2030   0.0000       5.728562       155.8821 
 2031   0.0000       5.751985       156.5195 
 2032   0.0000       5.766820       156.9232 
 2033   0.0000       5.769889       157.0067 
 2034   0.0000       5.776642       157.1904 
 2035   0.0000       5.782946       157.3620 
 2036   0.0000       5.792229       157.6146 
 2037   0.0000       5.797872       157.7681 
 2038   0.0000       5.804797       157.9566 
 2039   0.0000       5.811865       158.1489 
 2040   0.0000       5.817531       158.3031 
 2041   0.0000       5.829539       158.6298 
 2042   0.0000       5.841014       158.9421 
 2043   0.0000       5.849363       159.1693 
 2044   0.0000       5.864416       159.5789 
 2045   0.0000       5.867551       159.6642 
 2046   0.0000       5.874350       159.8492 
 2047   0.0000       5.897514       160.4795 
 2048   0.0000       5.901134       160.5780 
 2049   0.0000       5.917596       161.0260 
 2050   0.0000       5.933818       161.4674 
 2051   0.0000       5.942796       161.7117 
 2052   0.0000       5.953776       162.0105 
 2053   0.0000       5.966782       162.3644 
 2054   0.0000       5.974280       162.5684 
 2055   0.0000       5.980374       162.7342 
 2056   0.0000       5.982347       162.7879 
 2057   0.0000       5.986014       162.8877 
 2058   0.0000       5.990066       162.9980 
 2059   0.0000       5.995192       163.1375 
 2060   0.0000       6.013946       163.6478 
 2061   0.0000       6.018603       163.7745 
 2062   0.0000       6.020573       163.8281 
 2063   0.0000       6.028051       164.0316 
 2064   0.0000       6.032481       164.1522 
 2065   0.0000       6.034517       164.2076 
 2066   0.0000       6.038354       164.3120 
 2067   0.0000       6.045337       164.5020 
 2068   0.0000       6.048008       164.5747 
 2069   0.0000       6.049809       164.6237 
 2070   0.0000       6.051055       164.6576 
 2071   0.0000       6.055080       164.7671 
 2072   0.0000       6.059226       164.8799 
 2073   0.0000       6.062716       164.9749 
 2074   0.0000       6.065131       165.0406 
 2075   0.0000       6.070443       165.1851 
 2076   0.0000       6.072880       165.2515 
 2077   0.0000       6.074967       165.3083 
 2078   0.0000       6.077822       165.3859 
 2079   0.0000       6.081393       165.4831 
 2080   0.0000       6.085763       165.6020 
 2081   0.0000       6.086228       165.6147 
 2082   0.0000       6.091896       165.7689 
 2083   0.0000       6.101336       166.0258 
 2084   0.0000       6.104172       166.1030 
 2085   0.0000       6.107643       166.1974 
 2086   0.0000       6.113319       166.3519 
 2087   0.0000       6.116489       166.4381 
 2088   0.0000       6.118699       166.4983 
 2089   0.0000       6.127548       166.7390 
 2090   0.0000       6.129999       166.8057 
 2091   0.0000       6.132759       166.8808 
 2092   0.0000       6.138569       167.0390 
 2093   0.0000       6.143797       167.1812 
 2094   0.0000       6.150704       167.3692 
 2095   0.0000       6.154642       167.4763 
 2096   0.0000       6.155394       167.4968 
 2097   0.0000       6.157629       167.5576 
 2098   0.0000       6.179786       168.1605 
 2099   0.0000       6.185039       168.3035 
 2100   0.0000       6.186729       168.3494 
 2101   0.0000       6.196496       168.6152 
 2102   0.0000       6.204149       168.8235 
 2103   0.0000       6.206457       168.8863 
 2104   0.0000       6.212345       169.0465 
 2105   0.0000       6.220575       169.2704 
 2106   0.0000       6.223182       169.3414 
 2107   0.0000       6.227747       169.4656 
 2108   0.0000       6.229904       169.5243 
 2109   0.0000       6.233583       169.6244 
 2110   0.0000       6.242362       169.8633 
 2111   0.0000       6.244854       169.9311 
 2112   0.0000       6.249410       170.0551 
 2113   0.0000       6.251796       170.1200 
 2114   0.0000       6.261165       170.3750 
 2115   0.0000       6.264325       170.4610 
 2116   0.0000       6.266457       170.5190 
 2117   0.0000       6.274483       170.7374 
 2118   0.0000       6.281525       170.9290 
 2119   0.0000       6.293183       171.2462 
 2120   0.0000       6.298655       171.3951 
 2121   0.0000       6.302546       171.5010 
 2122   0.0000       6.304874       171.5644 
 2123   0.0000       6.323331       172.0666 
 2124   0.0000       6.338055       172.4672 
 2125   0.0000       6.340169       172.5248 
 2126   0.0000       6.350613       172.8090 
 2127   0.0000       6.352263       172.8539 
 2128   0.0000       6.355397       172.9392 
 2129   0.0000       6.363487       173.1593 
 2130   0.0000       6.370920       173.3615 
 2131   0.0000       6.376393       173.5105 
 2132   0.0000       6.379173       173.5861 
 2133   0.0000       6.385643       173.7622 
 2134   0.0000       6.389421       173.8650 
 2135   0.0000       6.396917       174.0690 
 2136   0.0000       6.403660       174.2525 
 2137   0.0000       6.417095       174.6180 
 2138   0.0000       6.424095       174.8085 
 2139   0.0000       6.431518       175.0105 
 2140   0.0000       6.439451       175.2264 
 2141   0.0000       6.446788       175.4260 
 2142   0.0000       6.451847       175.5637 
 2143   0.0000       6.462808       175.8619 
 2144   0.0000       6.465045       175.9228 
 2145   0.0000       6.472860       176.1355 
 2146   0.0000       6.475006       176.1939 
 2147   0.0000       6.480860       176.3532 
 2148   0.0000       6.481860       176.3804 
 2149   0.0000       6.490027       176.6026 
 2150   0.0000       6.498887       176.8437 
 2151   0.0000       6.524902       177.5516 
 2152   0.0000       6.528180       177.6408 
 2153   0.0000       6.537286       177.8886 
 2154   0.0000       6.543760       178.0648 
 2155   0.0000       6.548959       178.2062 
 2156   0.0000       6.553751       178.3366 
 2157   0.0000       6.555253       178.3775 
 2158   0.0000       6.558231       178.4585 
 2159   0.0000       6.559962       178.5056 
 2160   0.0000       6.563045       178.5895 
 2161   0.0000       6.570078       178.7809 
 2162   0.0000       6.574265       178.8949 
 2163   0.0000       6.575854       178.9381 
 2164   0.0000       6.577791       178.9908 
 2165   0.0000       6.579533       179.0382 
 2166   0.0000       6.580150       179.0550 
 2167   0.0000       6.584124       179.1631 
 2168   0.0000       6.590370       179.3331 
 2169   0.0000       6.592169       179.3820 
 2170   0.0000       6.597693       179.5324 
 2171   0.0000       6.598802       179.5625 
 2172   0.0000       6.601943       179.6480 
 2173   0.0000       6.604683       179.7226 
 2174   0.0000       6.605726       179.7509 
 2175   0.0000       6.608097       179.8155 
 2176   0.0000       6.613452       179.9612 
 2177   0.0000       6.616113       180.0336 
 2178   0.0000       6.617573       180.0733 
 2179   0.0000       6.619833       180.1348 
 2180   0.0000       6.621307       180.1749 
 2181   0.0000       6.624691       180.2670 
 2182   0.0000       6.626383       180.3130 
 2183   0.0000       6.626750       180.3230 
 2184   0.0000       6.628848       180.3801 
 2185   0.0000       6.629252       180.3911 
 2186   0.0000       6.632014       180.4663 
 2187   0.0000       6.632609       180.4825 
 2188   0.0000       6.635085       180.5498 
 2189   0.0000       6.636615       180.5915 
 2190   0.0000       6.639685       180.6750 
 2191   0.0000       6.642031       180.7388 
 2192   0.0000       6.644593       180.8086 
 2193   0.0000       6.646469       180.8596 
 2194   0.0000       6.648155       180.9055 
 2195   0.0000       6.649972       180.9549 
 2196   0.0000       6.650836       180.9785 
 2197   0.0000       6.652515       181.0241 
 2198   0.0000       6.656975       181.1455 
 2199   0.0000       6.658084       181.1757 
 2200   0.0000       6.661384       181.2655 
 2201   0.0000       6.663074       181.3115 
 2202   0.0000       6.664530       181.3511 
 2203   0.0000       6.666227       181.3973 
 2204   0.0000       6.667454       181.4306 
 2205   0.0000       6.671241       181.5337 
 2206   0.0000       6.671668       181.5453 
 2207   0.0000       6.674304       181.6170 
 2208   0.0000       6.675153       181.6401 
 2209   0.0000       6.679464       181.7575 
 2210   0.0000       6.682233       181.8328 
 2211   0.0000       6.687743       181.9827 
 2212   0.0000       6.688336       181.9989 
 2213   0.0000       6.689698       182.0359 
 2214   0.0000       6.690880       182.0681 
 2215   0.0000       6.692076       182.1007 
 2216   0.0000       6.692878       182.1225 
 2217   0.0000       6.693833       182.1485 
 2218   0.0000       6.696884       182.2315 
 2219   0.0000       6.698627       182.2789 
 2220   0.0000       6.702285       182.3785 
 2221   0.0000       6.703141       182.4017 
 2222   0.0000       6.704927       182.4503 
 2223   0.0000       6.705995       182.4794 
 2224   0.0000       6.708415       182.5453 
 2225   0.0000       6.709601       182.5775 
 2226   0.0000       6.713552       182.6850 
 2227   0.0000       6.715002       182.7245 
 2228   0.0000       6.716910       182.7764 
 2229   0.0000       6.718897       182.8305 
 2230   0.0000       6.720696       182.8794 
 2231   0.0000       6.721039       182.8888 
 2232   0.0000       6.724369       182.9794 
 2233   0.0000       6.727538       183.0656 
 2234   0.0000       6.727707       183.0702 
 2235   0.0000       6.730774       183.1537 
 2236   0.0000       6.733121       183.2175 
 2237   0.0000       6.735995       183.2957 
 2238   0.0000       6.739065       183.3793 
 2239   0.0000       6.739469       183.3903 
 2240   0.0000       6.745137       183.5445 
 2241   0.0000       6.746747       183.5883 
 2242   0.0000       6.750283       183.6845 
 2243   0.0000       6.752944       183.7569 
 2244   0.0000       6.753734       183.7784 
 2245   0.0000       6.757249       183.8741 
 2246   0.0000       6.757354       183.8770 
 2247   0.0000       6.759312       183.9302 
 2248   0.0000       6.761001       183.9762 
 2249   0.0000       6.763028       184.0314 
 2250   0.0000       6.764846       184.0808 
 2251   0.0000       6.766123       184.1156 
 2252   0.0000       6.768487       184.1799 
 2253   0.0000       6.769157       184.1981 
 2254   0.0000       6.770603       184.2375 
 2255   0.0000       6.775365       184.3671 
 2256   0.0000       6.776038       184.3854 
 2257   0.0000       6.778737       184.4588 
 2258   0.0000       6.779712       184.4853 
 2259   0.0000       6.782265       184.5548 
 2260   0.0000       6.785389       184.6398 
 2261   0.0000       6.787093       184.6862 
 2262   0.0000       6.791110       184.7955 
 2263   0.0000       6.792280       184.8273 
 2264   0.0000       6.793550       184.8619 
 2265   0.0000       6.794936       184.8996 
 2266   0.0000       6.795911       184.9261 
 2267   0.0000       6.799491       185.0236 
 2268   0.0000       6.801772       185.0856 
 2269   0.0000       6.806461       185.2132 
 2270   0.0000       6.807077       185.2300 
 2271   0.0000       6.810124       185.3129 
 2272   0.0000       6.811651       185.3545 
 2273   0.0000       6.813835       185.4139 
 2274   0.0000       6.818212       185.5330 
 2275   0.0000       6.819049       185.5557 
 2276   0.0000       6.823373       185.6734 
 2277   0.0000       6.825211       185.7234 
 2278   0.0000       6.827074       185.7741 
 2279   0.0000       6.833527       185.9497 
 2280   0.0000       6.836267       186.0243 
 2281   0.0000       6.838740       186.0916 
 2282   0.0000       6.842291       186.1882 
 2283   0.0000       6.844960       186.2608 
 2284   0.0000       6.846762       186.3099 
 2285   0.0000       6.848884       186.3676 
 2286   0.0000       6.850638       186.4153 
 2287   0.0000       6.857202       186.5940 
 2288   0.0000       6.859387       186.6534 
 2289   0.0000       6.864937       186.8044 
 2290   0.0000       6.869273       186.9224 
 2291   0.0000       6.869761       186.9357 
 2292   0.0000       6.874353       187.0607 
 2293   0.0000       6.876843       187.1284 
 2294   0.0000       6.879688       187.2058 
 2295   0.0000       6.881902       187.2661 
 2296   0.0000       6.888117       187.4352 
 2297   0.0000       6.892061       187.5425 
 2298   0.0000       6.897542       187.6917 
 2299   0.0000       6.901530       187.8002 
 2300   0.0000       6.903612       187.8568 
 2301   0.0000       6.905087       187.8970 
 2302   0.0000       6.906238       187.9283 
 2303   0.0000       6.909522       188.0177 
 2304   0.0000       6.910705       188.0499 
 2305   0.0000       6.914144       188.1434 
 2306   0.0000       6.916356       188.2036 
 2307   0.0000       6.921147       188.3340 
 2308   0.0000       6.924102       188.4144 
 2309   0.0000       6.927243       188.4999 
 2310   0.0000       6.931288       188.6099 
 2311   0.0000       6.937628       188.7825 
 2312   0.0000       6.942042       188.9026 
 2313   0.0000       6.946003       189.0103 
 2314   0.0000       6.947135       189.0412 
 2315   0.0000       6.950912       189.1439 
 2316   0.0000       6.954766       189.2488 
 2317   0.0000       6.961869       189.4421 
 2318   0.0000       6.967381       189.5921 
 2319   0.0000       6.968913       189.6338 
 2320   0.0000       6.970736       189.6834 
 2321   0.0000       6.977777       189.8750 
 2322   0.0000       6.984108       190.0472 
 2323   0.0000       6.987565       190.1413 
 2324   0.0000       6.993426       190.3008 
 2325   0.0000       7.000530       190.4941 
 2326   0.0000       7.003825       190.5838 
 2327   0.0000       7.010331       190.7608 
 2328   0.0000       7.014014       190.8610 
 2329   0.0000       7.025020       191.1605 
 2330   0.0000       7.027791       191.2359 
 2331   0.0000       7.033927       191.4029 
 2332   0.0000       7.035309       191.4405 
 2333   0.0000       7.036596       191.4755 
 2334   0.0000       7.053824       191.9443 
 2335   0.0000       7.057204       192.0363 
 2336   0.0000       7.063095       192.1966 
 2337   0.0000       7.068915       192.3550 
 2338   0.0000       7.072140       192.4427 
 2339   0.0000       7.079133       192.6330 
 2340   0.0000       7.086751       192.8403 
 2341   0.0000       7.090368       192.9387 
 2342   0.0000       7.105137       193.3406 
 2343   0.0000       7.107986       193.4181 
 2344   0.0000       7.111394       193.5109 
 2345   0.0000       7.120968       193.7714 
 2346   0.0000       7.132172       194.0763 
 2347   0.0000       7.139643       194.2796 
 2348   0.0000       7.145044       194.4265 
 2349   0.0000       7.151919       194.6136 
 2350   0.0000       7.175350       195.2512 
 2351   0.0000       7.191996       195.7041 
 2352   0.0000       7.202622       195.9933 
 2353   0.0000       7.214253       196.3098 
 2354   0.0000       7.219387       196.4495 
 2355   0.0000       7.236555       196.9167 
 2356   0.0000       7.247186       197.2060 
 2357   0.0000       7.250352       197.2921 
 2358   0.0000       7.253431       197.3759 
 2359   0.0000       7.258732       197.5201 
 2360   0.0000       7.261927       197.6071 
 2361   0.0000       7.265854       197.7139 
 2362   0.0000       7.271027       197.8547 
 2363   0.0000       7.273710       197.9277 
 2364   0.0000       7.282161       198.1577 
 2365   0.0000       7.283266       198.1878 
 2366   0.0000       7.290525       198.3853 
 2367   0.0000       7.294183       198.4848 
 2368   0.0000       7.296454       198.5466 
 2369   0.0000       7.301078       198.6724 
 2370   0.0000       7.304989       198.7788 
 2371   0.0000       7.314325       199.0329 
 2372   0.0000       7.321824       199.2370 
 2373   0.0000       7.325614       199.3401 
 2374   0.0000       7.326445       199.3627 
 2375   0.0000       7.339041       199.7055 
 2376   0.0000       7.347492       199.9354 
 2377   0.0000       7.349696       199.9954 
 2378   0.0000       7.351805       200.0528 
 2379   0.0000       7.353565       200.1007 
 2380   0.0000       7.357478       200.2072 
 2381   0.0000       7.365166       200.4164 
 2382   0.0000       7.374371       200.6668 
 2383   0.0000       7.376550       200.7261 
 2384   0.0000       7.378782       200.7869 
 2385   0.0000       7.386086       200.9856 
 2386   0.0000       7.393809       201.1958 
 2387   0.0000       7.397561       201.2979 
 2388   0.0000       7.402006       201.4188 
 2389   0.0000       7.408912       201.6067 
 2390   0.0000       7.414264       201.7524 
 2391   0.0000       7.420561       201.9237 
 2392   0.0000       7.421990       201.9626 
 2393   0.0000       7.433206       202.2678 
 2394   0.0000       7.440068       202.4545 
 2395   0.0000       7.448010       202.6706 
 2396   0.0000       7.449632       202.7148 
 2397   0.0000       7.452011       202.7795 
 2398   0.0000       7.455086       202.8632 
 2399   0.0000       7.461895       203.0485 
 2400   0.0000       7.470554       203.2841 
 2401   0.0000       7.476797       203.4540 
 2402   0.0000       7.478937       203.5122 
 2403   0.0000       7.482707       203.6148 
 2404   0.0000       7.492154       203.8719 
 2405   0.0000       7.499177       204.0630 
 2406   0.0000       7.504557       204.2094 
 2407   0.0000       7.509925       204.3554 
 2408   0.0000       7.518065       204.5770 
 2409   0.0000       7.523912       204.7361 
 2410   0.0000       7.532705       204.9753 
 2411   0.0000       7.536770       205.0859 
 2412   0.0000       7.542368       205.2383 
 2413   0.0000       7.562184       205.7775 
 2414   0.0000       7.568983       205.9625 
 2415   0.0000       7.583642       206.3614 
 2416   0.0000       7.592928       206.6141 
 2417   0.0000       7.608935       207.0497 
 2418   0.0000       7.622719       207.4247 
 2419   0.0000       7.654297       208.2840 
 2420   0.0000       7.657515       208.3716 
 2421   0.0000       7.726971       210.2616 
 2422   0.0000       7.743320       210.7064 
 2423   0.0000       7.760074       211.1623 
 2424   0.0000       7.951796       216.3794 
 2425   0.0000       7.988149       217.3686 
 2426   0.0000       8.026207       218.4042 
 2427   0.0000       8.057127       219.2456 
 2428   0.0000       8.060750       219.3442 
 2429   0.0000       8.069620       219.5855 
 2430   0.0000       8.094065       220.2507 
 2431   0.0000       8.096919       220.3284 
 2432   0.0000       8.102088       220.4690 
 2433   0.0000       8.113145       220.7699 
 2434   0.0000       8.161853       222.0953 
 2435   0.0000       8.176170       222.4849 
 2436   0.0000       8.182090       222.6460 
 2437   0.0000       8.204590       223.2582 
 2438   0.0000       8.212568       223.4753 
 2439   0.0000       8.217711       223.6153 
 2440   0.0000       8.221366       223.7147 
 2441   0.0000       8.227098       223.8707 
 2442   0.0000       8.243310       224.3119 
 2443   0.0000       8.259240       224.7454 
 2444   0.0000       8.280837       225.3330 
 2445   0.0000       8.285458       225.4588 
 2446   0.0000       8.301393       225.8924 
 2447   0.0000       8.309311       226.1079 
 2448   0.0000       8.324155       226.5118 
 2449   0.0000       8.329064       226.6453 
 2450   0.0000       8.361838       227.5372 
 2451   0.0000       8.367508       227.6915 
 2452   0.0000       8.389381       228.2867 
 2453   0.0000       8.434758       229.5214 
 2454   0.0000      12.700168       345.5891 
 2455   0.0000      12.988533       353.4360 
 2456   0.0000      13.003564       353.8450 
 2457   0.0000      13.049865       355.1049 
 2458   0.0000      13.063197       355.4677 
 2459   0.0000      13.124495       357.1357 
 2460   0.0000      13.217566       359.6682 
 2461   0.0000      13.275342       361.2404 
 2462   0.0000      13.406832       364.8184 
 2463   0.0000      13.684885       372.3847 
 2464   0.0000      13.724093       373.4516 
 2465   0.0000      13.801287       375.5521 
 2466   0.0000      13.855196       377.0190 
 2467   0.0000      13.920008       378.7827 
 2468   0.0000      14.006944       381.1483 
 2469   0.0000      14.018744       381.4694 
 2470   0.0000      14.094734       383.5372 
 2471   0.0000      14.147921       384.9845 
 2472   0.0000      14.193298       386.2193 
 2473   0.0000      14.335170       390.0798 
 2474   0.0000      14.368892       390.9974 
 2475   0.0000      14.464041       393.5866 
 2476   0.0000      14.543081       395.7374 
 2477   0.0000      14.572020       396.5248 
 2478   0.0000      14.630416       398.1138 
 2479   0.0000      14.691270       399.7698 
 2480   0.0000      14.852918       404.1684 
 2481   0.0000      15.039238       409.2385 
 2482   0.0000      15.120323       411.4449 
 2483   0.0000      15.146780       412.1648 
 2484   0.0000      15.446215       420.3129 
 2485   0.0000      16.423306       446.9009 
 2486   0.0000      16.870325       459.0649 
 2487   0.0000      17.392683       473.2790 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.331128
   1 H :    0.185703
   2 H :    0.293429
   3 C :   -0.375561
   4 H :    0.209684
   5 H :    0.277432
   6 C :   -0.498248
   7 H :    0.217568
   8 H :    0.159119
   9 C :    0.127546
  10 H :    0.216204
  11 H :    0.235834
  12 O :   -0.808786
  13 H :    0.389586
  14 O :   -0.556487
  15 H :    0.218721
  16 O :   -0.617019
  17 H :    0.270832
  18 H :    0.343253
  19 O :   -0.534610
  20 H :    0.256224
  21 H :    0.286598
  22 O :   -0.573751
  23 H :    0.265502
  24 H :    0.310338
  25 O :   -0.481257
  26 H :    0.155662
  27 H :    0.313694
  28 O :   -0.475981
  29 H :    0.239644
  30 H :    0.210689
  31 O :   -0.570913
  32 H :    0.330194
  33 H :    0.269914
  34 O :   -0.496862
  35 H :    0.265708
  36 H :    0.249429
  37 O :   -0.622030
  38 H :    0.362629
  39 H :    0.260481
  40 O :   -0.490346
  41 H :    0.152004
  42 H :    0.339541
  43 O :   -0.480153
  44 H :    0.226164
  45 H :    0.287505
  46 O :   -0.538910
  47 H :    0.267686
  48 H :    0.260022
  49 O :   -0.464086
  50 H :    0.230400
  51 H :    0.222720
  52 O :   -0.575546
  53 H :    0.308503
  54 H :    0.288104
  55 O :   -0.475653
  56 H :    0.224460
  57 H :    0.247700
  58 O :   -0.588655
  59 H :    0.311244
  60 H :    0.282283
  61 O :   -0.536342
  62 H :    0.270790
  63 H :    0.313724
  64 O :   -0.664235
  65 H :    0.321055
  66 H :    0.331158
  67 O :   -0.767896
  68 H :    0.415818
  69 H :    0.299901
  70 O :   -0.609890
  71 H :    0.315060
  72 H :    0.295989
  73 O :   -0.484428
  74 H :    0.231369
  75 H :    0.268493
  76 O :   -0.552407
  77 H :    0.298456
  78 H :    0.299544
  79 O :   -0.626360
  80 H :    0.317117
  81 H :    0.280168
  82 O :   -0.617789
  83 H :    0.320454
  84 H :    0.278364
  85 O :   -0.609329
  86 H :    0.304902
  87 H :    0.252067
  88 O :   -0.647899
  89 H :    0.372613
  90 H :    0.278188
  91 O :   -0.550630
  92 H :    0.265040
  93 H :    0.328400
  94 O :   -0.590993
  95 H :    0.328792
  96 H :    0.273112
  97 O :   -0.597577
  98 H :    0.307700
  99 H :    0.273532
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000
 646 Q :    0.664500
 647 Q :    0.664500
 648 Q :   -1.329000
 649 Q :    0.664500
 650 Q :    0.664500
 651 Q :   -1.329000
 652 Q :    0.664500
 653 Q :    0.664500
 654 Q :   -1.329000
 655 Q :    0.664500
 656 Q :    0.664500
 657 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.549498
   1 H :    0.149742
   2 H :    0.116691
   3 C :   -0.353724
   4 H :    0.162214
   5 H :    0.174899
   6 C :   -0.422032
   7 H :    0.152969
   8 H :    0.174368
   9 C :   -0.622975
  10 H :    0.169042
  11 H :    0.175402
  12 O :    0.280437
  13 H :   -0.002850
  14 O :    0.331303
  15 H :   -0.088168
  16 O :    0.303069
  17 H :   -0.220710
  18 H :   -0.122080
  19 O :    0.319276
  20 H :   -0.148592
  21 H :   -0.111534
  22 O :    0.247491
  23 H :   -0.094120
  24 H :   -0.135639
  25 O :    0.275685
  26 H :   -0.135104
  27 H :   -0.173478
  28 O :    0.260217
  29 H :   -0.145808
  30 H :   -0.127666
  31 O :    0.262649
  32 H :   -0.043784
  33 H :   -0.137864
  34 O :    0.309039
  35 H :   -0.113329
  36 H :   -0.107454
  37 O :    0.126402
  38 H :    0.005105
  39 H :   -0.157276
  40 O :    0.279089
  41 H :   -0.201071
  42 H :   -0.078844
  43 O :    0.359257
  44 H :   -0.116173
  45 H :   -0.105529
  46 O :    0.198375
  47 H :   -0.079520
  48 H :   -0.135229
  49 O :    0.266039
  50 H :   -0.119167
  51 H :   -0.190920
  52 O :    0.103068
  53 H :   -0.057179
  54 H :   -0.037003
  55 O :    0.217301
  56 H :   -0.131840
  57 H :   -0.059126
  58 O :    0.184704
  59 H :   -0.064547
  60 H :   -0.117904
  61 O :    0.291567
  62 H :   -0.080052
  63 H :   -0.061432
  64 O :    0.140159
  65 H :   -0.087684
  66 H :   -0.093457
  67 O :    0.146845
  68 H :   -0.076209
  69 H :   -0.164548
  70 O :    0.209208
  71 H :   -0.060827
  72 H :   -0.105013
  73 O :    0.275801
  74 H :   -0.185373
  75 H :   -0.108164
  76 O :    0.250312
  77 H :   -0.123120
  78 H :   -0.066534
  79 O :    0.265308
  80 H :   -0.094661
  81 H :   -0.229996
  82 O :    0.152644
  83 H :   -0.101124
  84 H :   -0.081091
  85 O :    0.162083
  86 H :   -0.121594
  87 H :   -0.142886
  88 O :    0.188504
  89 H :   -0.113861
  90 H :   -0.124648
  91 O :    0.271908
  92 H :   -0.138680
  93 H :   -0.058261
  94 O :    0.280009
  95 H :   -0.143760
  96 H :   -0.089865
  97 O :    0.231134
  98 H :   -0.106530
  99 H :   -0.202211
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000
 646 Q :    0.664500
 647 Q :    0.664500
 648 Q :   -1.329000
 649 Q :    0.664500
 650 Q :    0.664500
 651 Q :   -1.329000
 652 Q :    0.664500
 653 Q :    0.664500
 654 Q :   -1.329000
 655 Q :    0.664500
 656 Q :    0.664500
 657 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.589260  s :     2.589260
      pz      :     0.913380  p :     2.527627
      px      :     0.849205
      py      :     0.765042
      dz2     :     0.115647  d :     0.977803
      dxz     :     0.230079
      dyz     :     0.140219
      dx2y2   :     0.246594
      dxy     :     0.245264
      f0      :     0.050808  f :     0.454807
      f+1     :     0.033283
      f-1     :     0.041024
      f+2     :     0.025906
      f-2     :     0.082960
      f+3     :     0.082320
      f-3     :     0.138506
  1 H s       :     0.675317  s :     0.675317
      pz      :     0.065467  p :     0.146738
      px      :     0.048364
      py      :     0.032906
      dz2     :     0.009183  d :     0.028203
      dxz     :     0.008653
      dyz     :     0.004201
      dx2y2   :     0.002634
      dxy     :     0.003533
  2 H s       :     0.689077  s :     0.689077
      pz      :     0.072498  p :     0.163496
      px      :     0.054379
      py      :     0.036619
      dz2     :     0.010192  d :     0.030736
      dxz     :     0.009501
      dyz     :     0.004886
      dx2y2   :     0.002618
      dxy     :     0.003540
  3 C s       :     2.572117  s :     2.572117
      pz      :     0.864992  p :     2.604034
      px      :     0.872353
      py      :     0.866689
      dz2     :     0.164691  d :     0.836475
      dxz     :     0.222914
      dyz     :     0.152388
      dx2y2   :     0.116166
      dxy     :     0.180316
      f0      :     0.063971  f :     0.341098
      f+1     :     0.043939
      f-1     :     0.051538
      f+2     :     0.032898
      f-2     :     0.066150
      f+3     :     0.031413
      f-3     :     0.051190
  4 H s       :     0.641393  s :     0.641393
      pz      :     0.042673  p :     0.166973
      px      :     0.056320
      py      :     0.067980
      dz2     :     0.003426  d :     0.029420
      dxz     :     0.003704
      dyz     :     0.005849
      dx2y2   :     0.008398
      dxy     :     0.008042
  5 H s       :     0.648428  s :     0.648428
      pz      :     0.055599  p :     0.149434
      px      :     0.053990
      py      :     0.039844
      dz2     :     0.007657  d :     0.027239
      dxz     :     0.007522
      dyz     :     0.004230
      dx2y2   :     0.003026
      dxy     :     0.004803
  6 C s       :     2.554342  s :     2.554342
      pz      :     0.875596  p :     2.601836
      px      :     0.866824
      py      :     0.859416
      dz2     :     0.226538  d :     0.897791
      dxz     :     0.202453
      dyz     :     0.151044
      dx2y2   :     0.113673
      dxy     :     0.204082
      f0      :     0.079663  f :     0.368063
      f+1     :     0.064919
      f-1     :     0.053106
      f+2     :     0.054897
      f-2     :     0.055825
      f+3     :     0.038773
      f-3     :     0.020879
  7 H s       :     0.639824  s :     0.639824
      pz      :     0.048512  p :     0.173968
      px      :     0.051419
      py      :     0.074037
      dz2     :     0.004756  d :     0.033240
      dxz     :     0.002673
      dyz     :     0.008300
      dx2y2   :     0.007678
      dxy     :     0.009833
  8 H s       :     0.650037  s :     0.650037
      pz      :     0.037557  p :     0.147001
      px      :     0.059113
      py      :     0.050331
      dz2     :     0.002702  d :     0.028594
      dxz     :     0.005994
      dyz     :     0.003073
      dx2y2   :     0.009551
      dxy     :     0.007273
  9 C s       :     2.565212  s :     2.565212
      pz      :     0.750903  p :     2.518393
      px      :     0.890820
      py      :     0.876671
      dz2     :     0.289239  d :     1.045891
      dxz     :     0.244125
      dyz     :     0.205319
      dx2y2   :     0.142643
      dxy     :     0.164566
      f0      :     0.104987  f :     0.493479
      f+1     :     0.114077
      f-1     :     0.089771
      f+2     :     0.071036
      f-2     :     0.058348
      f+3     :     0.027446
      f-3     :     0.027814
 10 H s       :     0.649831  s :     0.649831
      pz      :     0.039030  p :     0.151514
      px      :     0.041666
      py      :     0.070817
      dz2     :     0.004227  d :     0.029613
      dxz     :     0.001043
      dyz     :     0.008182
      dx2y2   :     0.006854
      dxy     :     0.009307
 11 H s       :     0.656219  s :     0.656219
      pz      :     0.027744  p :     0.140948
      px      :     0.066191
      py      :     0.047013
      dz2     :     0.003186  d :     0.027431
      dxz     :     0.005063
      dyz     :     0.001725
      dx2y2   :     0.009433
      dxy     :     0.008023
 12 O s       :     3.129671  s :     3.129671
      pz      :     1.256254  p :     4.188484
      px      :     1.407859
      py      :     1.524371
      dz2     :     0.082185  d :     0.330179
      dxz     :     0.101097
      dyz     :     0.080555
      dx2y2   :     0.023267
      dxy     :     0.043075
      f0      :     0.017360  f :     0.071229
      f+1     :     0.014027
      f-1     :     0.014985
      f+2     :     0.011532
      f-2     :     0.008269
      f+3     :     0.003176
      f-3     :     0.001879
 13 H s       :     0.550484  s :     0.550484
      pz      :     0.128677  p :     0.367749
      px      :     0.155940
      py      :     0.083133
      dz2     :     0.018394  d :     0.084617
      dxz     :     0.024508
      dyz     :     0.013164
      dx2y2   :     0.013193
      dxy     :     0.015358
 14 O s       :     3.095796  s :     3.095796
      pz      :     1.451715  p :     4.184656
      px      :     1.345194
      py      :     1.387747
      dz2     :     0.023527  d :     0.319139
      dxz     :     0.067604
      dyz     :     0.064038
      dx2y2   :     0.094614
      dxy     :     0.069356
      f0      :     0.008360  f :     0.069106
      f+1     :     0.003955
      f-1     :     0.005430
      f+2     :     0.006260
      f-2     :     0.014800
      f+3     :     0.010558
      f-3     :     0.019743
 15 H s       :     0.588735  s :     0.588735
      pz      :     0.150782  p :     0.392268
      px      :     0.153291
      py      :     0.088194
      dz2     :     0.029114  d :     0.107165
      dxz     :     0.027350
      dyz     :     0.012678
      dx2y2   :     0.017744
      dxy     :     0.020279
 16 O s       :     3.153623  s :     3.153623
      pz      :     1.460050  p :     4.422811
      px      :     1.484321
      py      :     1.478440
      dz2     :     0.006826  d :     0.104690
      dxz     :     0.037750
      dyz     :     0.021380
      dx2y2   :     0.025928
      dxy     :     0.012807
      f0      :     0.002175  f :     0.015806
      f+1     :     0.002644
      f-1     :     0.000774
      f+2     :     0.005122
      f-2     :     0.000907
      f+3     :     0.002747
      f-3     :     0.001437
 17 H s       :     0.634716  s :     0.634716
      pz      :     0.172462  p :     0.475077
      px      :     0.197942
      py      :     0.104673
      dz2     :     0.031288  d :     0.110918
      dxz     :     0.025874
      dyz     :     0.016580
      dx2y2   :     0.018038
      dxy     :     0.019138
 18 H s       :     0.599584  s :     0.599584
      pz      :     0.133744  p :     0.430553
      px      :     0.097026
      py      :     0.199783
      dz2     :     0.017303  d :     0.091942
      dxz     :     0.008420
      dyz     :     0.023587
      dx2y2   :     0.022102
      dxy     :     0.020530
 19 O s       :     3.158672  s :     3.158672
      pz      :     1.555998  p :     4.389902
      px      :     1.503816
      py      :     1.330088
      dz2     :     0.014234  d :     0.112417
      dxz     :     0.028015
      dyz     :     0.016378
      dx2y2   :     0.016465
      dxy     :     0.037324
      f0      :     0.002040  f :     0.019733
      f+1     :     0.001575
      f-1     :     0.002503
      f+2     :     0.001533
      f-2     :     0.003658
      f+3     :     0.006436
      f-3     :     0.001989
 20 H s       :     0.627404  s :     0.627404
      pz      :     0.128691  p :     0.415941
      px      :     0.143201
      py      :     0.144049
      dz2     :     0.018624  d :     0.105247
      dxz     :     0.016257
      dyz     :     0.020653
      dx2y2   :     0.024615
      dxy     :     0.025098
 21 H s       :     0.618628  s :     0.618628
      pz      :     0.105038  p :     0.396474
      px      :     0.135146
      py      :     0.156290
      dz2     :     0.010185  d :     0.096432
      dxz     :     0.010476
      dyz     :     0.022831
      dx2y2   :     0.025464
      dxy     :     0.027476
 22 O s       :     3.179627  s :     3.179627
      pz      :     1.459775  p :     4.418245
      px      :     1.556355
      py      :     1.402114
      dz2     :     0.046978  d :     0.132512
      dxz     :     0.017764
      dyz     :     0.032001
      dx2y2   :     0.008335
      dxy     :     0.027434
      f0      :     0.003158  f :     0.022124
      f+1     :     0.004508
      f-1     :     0.005787
      f+2     :     0.001887
      f-2     :     0.002064
      f+3     :     0.002975
      f-3     :     0.001745
 23 H s       :     0.608285  s :     0.608285
      pz      :     0.086899  p :     0.394302
      px      :     0.156021
      py      :     0.151382
      dz2     :     0.007729  d :     0.091533
      dxz     :     0.011034
      dyz     :     0.018025
      dx2y2   :     0.030403
      dxy     :     0.024343
 24 H s       :     0.595861  s :     0.595861
      pz      :     0.201368  p :     0.442820
      px      :     0.102265
      py      :     0.139187
      dz2     :     0.032028  d :     0.096958
      dxz     :     0.021390
      dyz     :     0.023633
      dx2y2   :     0.008486
      dxy     :     0.011421
 25 O s       :     3.177237  s :     3.177237
      pz      :     1.524058  p :     4.425134
      px      :     1.559671
      py      :     1.341405
      dz2     :     0.013834  d :     0.102224
      dxz     :     0.021474
      dyz     :     0.018506
      dx2y2   :     0.021041
      dxy     :     0.027369
      f0      :     0.000701  f :     0.019721
      f+1     :     0.002828
      f-1     :     0.003265
      f+2     :     0.001686
      f-2     :     0.003747
      f+3     :     0.003918
      f-3     :     0.003576
 26 H s       :     0.641639  s :     0.641639
      pz      :     0.105564  p :     0.389251
      px      :     0.120011
      py      :     0.163676
      dz2     :     0.009695  d :     0.104214
      dxz     :     0.002660
      dyz     :     0.031624
      dx2y2   :     0.026005
      dxy     :     0.034230
 27 H s       :     0.596735  s :     0.596735
      pz      :     0.192624  p :     0.476668
      px      :     0.171059
      py      :     0.112985
      dz2     :     0.029332  d :     0.100074
      dxz     :     0.023986
      dyz     :     0.016200
      dx2y2   :     0.016854
      dxy     :     0.013702
 28 O s       :     3.173904  s :     3.173904
      pz      :     1.387447  p :     4.440675
      px      :     1.489247
      py      :     1.563981
      dz2     :     0.020626  d :     0.107001
      dxz     :     0.030626
      dyz     :     0.022413
      dx2y2   :     0.016162
      dxy     :     0.017174
      f0      :     0.002371  f :     0.018202
      f+1     :     0.002404
      f-1     :     0.004315
      f+2     :     0.003229
      f-2     :     0.002429
      f+3     :     0.001344
      f-3     :     0.002110
 29 H s       :     0.623689  s :     0.623689
      pz      :     0.174145  p :     0.419403
      px      :     0.111153
      py      :     0.134105
      dz2     :     0.033156  d :     0.102716
      dxz     :     0.025650
      dyz     :     0.026378
      dx2y2   :     0.008279
      dxy     :     0.009252
 30 H s       :     0.611894  s :     0.611894
      pz      :     0.101183  p :     0.419364
      px      :     0.211230
      py      :     0.106951
      dz2     :     0.016208  d :     0.096408
      dxz     :     0.022245
      dyz     :     0.008182
      dx2y2   :     0.024062
      dxy     :     0.025711
 31 O s       :     3.191458  s :     3.191458
      pz      :     1.638080  p :     4.453176
      px      :     1.487029
      py      :     1.328067
      dz2     :     0.008267  d :     0.075361
      dxz     :     0.015930
      dyz     :     0.006978
      dx2y2   :     0.029798
      dxy     :     0.014389
      f0      :     0.001921  f :     0.017355
      f+1     :     0.001234
      f-1     :     0.000691
      f+2     :     0.003648
      f-2     :     0.001821
      f+3     :     0.001697
      f-3     :     0.006344
 32 H s       :     0.605794  s :     0.605794
      pz      :     0.109352  p :     0.346931
      px      :     0.086118
      py      :     0.151461
      dz2     :     0.010654  d :     0.091059
      dxz     :     0.001885
      dyz     :     0.030176
      dx2y2   :     0.021162
      dxy     :     0.027183
 33 H s       :     0.628350  s :     0.628350
      pz      :     0.127501  p :     0.400795
      px      :     0.174626
      py      :     0.098668
      dz2     :     0.012416  d :     0.108719
      dxz     :     0.028267
      dyz     :     0.010813
      dx2y2   :     0.034048
      dxy     :     0.023175
 34 O s       :     3.172798  s :     3.172798
      pz      :     1.570132  p :     4.408316
      px      :     1.336508
      py      :     1.501675
      dz2     :     0.014419  d :     0.093047
      dxz     :     0.015887
      dyz     :     0.015150
      dx2y2   :     0.011800
      dxy     :     0.035790
      f0      :     0.001487  f :     0.016801
      f+1     :     0.001787
      f-1     :     0.001965
      f+2     :     0.001409
      f-2     :     0.002416
      f+3     :     0.004297
      f-3     :     0.003441
 35 H s       :     0.626821  s :     0.626821
      pz      :     0.126799  p :     0.383022
      px      :     0.144189
      py      :     0.112035
      dz2     :     0.017861  d :     0.103486
      dxz     :     0.027421
      dyz     :     0.009132
      dx2y2   :     0.020807
      dxy     :     0.028265
 36 H s       :     0.628971  s :     0.628971
      pz      :     0.109806  p :     0.377667
      px      :     0.108194
      py      :     0.159668
      dz2     :     0.010450  d :     0.100815
      dxz     :     0.014160
      dyz     :     0.020807
      dx2y2   :     0.030931
      dxy     :     0.024468
 37 O s       :     3.240222  s :     3.240222
      pz      :     1.652790  p :     4.556087
      px      :     1.330833
      py      :     1.572463
      dz2     :     0.007667  d :     0.062465
      dxz     :     0.009741
      dyz     :     0.002735
      dx2y2   :     0.009835
      dxy     :     0.032487
      f0      :     0.001148  f :     0.014825
      f+1     :     0.001619
      f-1     :     0.001348
      f+2     :     0.001144
      f-2     :     0.002724
      f+3     :     0.002801
      f-3     :     0.004041
 38 H s       :     0.596976  s :     0.596976
      pz      :     0.107114  p :     0.317903
      px      :     0.117207
      py      :     0.093582
      dz2     :     0.014678  d :     0.080015
      dxz     :     0.021262
      dyz     :     0.008043
      dx2y2   :     0.015126
      dxy     :     0.020907
 39 H s       :     0.633705  s :     0.633705
      pz      :     0.113888  p :     0.425586
      px      :     0.142783
      py      :     0.168915
      dz2     :     0.008677  d :     0.097985
      dxz     :     0.018403
      dyz     :     0.016074
      dx2y2   :     0.029452
      dxy     :     0.025379
 40 O s       :     3.170914  s :     3.170914
      pz      :     1.410996  p :     4.424677
      px      :     1.529129
      py      :     1.484552
      dz2     :     0.007505  d :     0.104874
      dxz     :     0.021219
      dyz     :     0.048273
      dx2y2   :     0.011777
      dxy     :     0.016100
      f0      :     0.002449  f :     0.020445
      f+1     :     0.001308
      f-1     :     0.002730
      f+2     :     0.004534
      f-2     :     0.005526
      f+3     :     0.002329
      f-3     :     0.001570
 41 H s       :     0.656105  s :     0.656105
      pz      :     0.142755  p :     0.428947
      px      :     0.146518
      py      :     0.139673
      dz2     :     0.032024  d :     0.116020
      dxz     :     0.021854
      dyz     :     0.023951
      dx2y2   :     0.019156
      dxy     :     0.019034
 42 H s       :     0.588380  s :     0.588380
      pz      :     0.135735  p :     0.401949
      px      :     0.107194
      py      :     0.159020
      dz2     :     0.018971  d :     0.088516
      dxz     :     0.011365
      dyz     :     0.021554
      dx2y2   :     0.018510
      dxy     :     0.018116
 43 O s       :     3.151827  s :     3.151827
      pz      :     1.339946  p :     4.342372
      px      :     1.566776
      py      :     1.435650
      dz2     :     0.033546  d :     0.123014
      dxz     :     0.022851
      dyz     :     0.018077
      dx2y2   :     0.031040
      dxy     :     0.017501
      f0      :     0.008273  f :     0.023529
      f+1     :     0.001866
      f-1     :     0.002483
      f+2     :     0.003949
      f-2     :     0.001405
      f+3     :     0.002343
      f-3     :     0.003211
 44 H s       :     0.623774  s :     0.623774
      pz      :     0.090964  p :     0.385983
      px      :     0.117621
      py      :     0.177398
      dz2     :     0.016547  d :     0.106416
      dxz     :     0.005524
      dyz     :     0.025085
      dx2y2   :     0.026312
      dxy     :     0.032947
 45 H s       :     0.610456  s :     0.610456
      pz      :     0.184156  p :     0.394001
      px      :     0.113995
      py      :     0.095850
      dz2     :     0.032223  d :     0.101073
      dxz     :     0.034665
      dyz     :     0.031666
      dx2y2   :     0.001394
      dxy     :     0.001125
 46 O s       :     3.215362  s :     3.215362
      pz      :     1.496092  p :     4.478757
      px      :     1.464807
      py      :     1.517859
      dz2     :     0.020063  d :     0.089242
      dxz     :     0.028200
      dyz     :     0.009239
      dx2y2   :     0.005203
      dxy     :     0.026536
      f0      :     0.000854  f :     0.018264
      f+1     :     0.005150
      f-1     :     0.003685
      f+2     :     0.001269
      f-2     :     0.002333
      f+3     :     0.004173
      f-3     :     0.000800
 47 H s       :     0.622094  s :     0.622094
      pz      :     0.090777  p :     0.362657
      px      :     0.115471
      py      :     0.156408
      dz2     :     0.008700  d :     0.094769
      dxz     :     0.011207
      dyz     :     0.018270
      dx2y2   :     0.032179
      dxy     :     0.024413
 48 H s       :     0.606796  s :     0.606796
      pz      :     0.197034  p :     0.428461
      px      :     0.126783
      py      :     0.104644
      dz2     :     0.032875  d :     0.099972
      dxz     :     0.023750
      dyz     :     0.023996
      dx2y2   :     0.008063
      dxy     :     0.011289
 49 O s       :     3.179302  s :     3.179302
      pz      :     1.498664  p :     4.471765
      px      :     1.521941
      py      :     1.451160
      dz2     :     0.007184  d :     0.065600
      dxz     :     0.018916
      dyz     :     0.010270
      dx2y2   :     0.023747
      dxy     :     0.005482
      f0      :     0.001164  f :     0.017294
      f+1     :     0.003267
      f-1     :     0.001500
      f+2     :     0.005512
      f-2     :     0.000310
      f+3     :     0.001541
      f-3     :     0.003998
 50 H s       :     0.622767  s :     0.622767
      pz      :     0.151448  p :     0.397351
      px      :     0.155624
      py      :     0.090278
      dz2     :     0.028418  d :     0.099049
      dxz     :     0.024515
      dyz     :     0.015010
      dx2y2   :     0.015956
      dxy     :     0.015150
 51 H s       :     0.647233  s :     0.647233
      pz      :     0.116315  p :     0.431284
      px      :     0.116989
      py      :     0.197980
      dz2     :     0.014893  d :     0.112403
      dxz     :     0.004064
      dyz     :     0.032732
      dx2y2   :     0.027004
      dxy     :     0.033709
 52 O s       :     3.257411  s :     3.257411
      pz      :     1.512148  p :     4.542106
      px      :     1.688204
      py      :     1.341754
      dz2     :     0.014895  d :     0.078650
      dxz     :     0.007062
      dyz     :     0.024668
      dx2y2   :     0.022226
      dxy     :     0.009799
      f0      :     0.003263  f :     0.018765
      f+1     :     0.001412
      f-1     :     0.005385
      f+2     :     0.003056
      f-2     :     0.001660
      f+3     :     0.001014
      f-3     :     0.002976
 53 H s       :     0.615426  s :     0.615426
      pz      :     0.158925  p :     0.350539
      px      :     0.110528
      py      :     0.081086
      dz2     :     0.030524  d :     0.091214
      dxz     :     0.024594
      dyz     :     0.020441
      dx2y2   :     0.007900
      dxy     :     0.007754
 54 H s       :     0.593467  s :     0.593467
      pz      :     0.091723  p :     0.355225
      px      :     0.096244
      py      :     0.167258
      dz2     :     0.007988  d :     0.088311
      dxz     :     0.001702
      dyz     :     0.029005
      dx2y2   :     0.021558
      dxy     :     0.028058
 55 O s       :     3.211263  s :     3.211263
      pz      :     1.519754  p :     4.470980
      px      :     1.503952
      py      :     1.447274
      dz2     :     0.002500  d :     0.082251
      dxz     :     0.020184
      dyz     :     0.032326
      dx2y2   :     0.008285
      dxy     :     0.018956
      f0      :     0.002508  f :     0.018204
      f+1     :     0.002194
      f-1     :     0.002842
      f+2     :     0.000952
      f-2     :     0.007019
      f+3     :     0.001403
      f-3     :     0.001287
 56 H s       :     0.634464  s :     0.634464
      pz      :     0.141338  p :     0.396250
      px      :     0.117472
      py      :     0.137439
      dz2     :     0.019149  d :     0.101126
      dxz     :     0.017217
      dyz     :     0.023868
      dx2y2   :     0.024068
      dxy     :     0.016824
 57 H s       :     0.618317  s :     0.618317
      pz      :     0.131479  p :     0.349012
      px      :     0.116719
      py      :     0.100813
      dz2     :     0.018309  d :     0.091798
      dxz     :     0.020509
      dyz     :     0.018261
      dx2y2   :     0.020409
      dxy     :     0.014310
 58 O s       :     3.210202  s :     3.210202
      pz      :     1.299534  p :     4.522938
      px      :     1.685167
      py      :     1.538237
      dz2     :     0.021767  d :     0.066880
      dxz     :     0.002658
      dyz     :     0.032295
      dx2y2   :     0.006879
      dxy     :     0.003281
      f0      :     0.002577  f :     0.015276
      f+1     :     0.001087
      f-1     :     0.005420
      f+2     :     0.004168
      f-2     :     0.000776
      f+3     :     0.000639
      f-3     :     0.000608
 59 H s       :     0.615440  s :     0.615440
      pz      :     0.147076  p :     0.356927
      px      :     0.106708
      py      :     0.103143
      dz2     :     0.027447  d :     0.092180
      dxz     :     0.028366
      dyz     :     0.029099
      dx2y2   :     0.003086
      dxy     :     0.004182
 60 H s       :     0.634969  s :     0.634969
      pz      :     0.104964  p :     0.382963
      px      :     0.119082
      py      :     0.158918
      dz2     :     0.022304  d :     0.099972
      dxz     :     0.015537
      dyz     :     0.024081
      dx2y2   :     0.017273
      dxy     :     0.020777
 61 O s       :     3.183531  s :     3.183531
      pz      :     1.591396  p :     4.403374
      px      :     1.338393
      py      :     1.473585
      dz2     :     0.010649  d :     0.099696
      dxz     :     0.016821
      dyz     :     0.024627
      dx2y2   :     0.032508
      dxy     :     0.015093
      f0      :     0.001426  f :     0.021832
      f+1     :     0.003261
      f-1     :     0.001499
      f+2     :     0.002691
      f-2     :     0.003912
      f+3     :     0.006776
      f-3     :     0.002268
 62 H s       :     0.618362  s :     0.618362
      pz      :     0.104634  p :     0.364198
      px      :     0.168273
      py      :     0.091292
      dz2     :     0.008274  d :     0.097491
      dxz     :     0.033832
      dyz     :     0.000021
      dx2y2   :     0.024818
      dxy     :     0.030546
 63 H s       :     0.608433  s :     0.608433
      pz      :     0.119834  p :     0.356976
      px      :     0.077708
      py      :     0.159433
      dz2     :     0.017118  d :     0.096024
      dxz     :     0.007371
      dyz     :     0.026632
      dx2y2   :     0.025801
      dxy     :     0.019101
 64 O s       :     3.232365  s :     3.232365
      pz      :     1.652201  p :     4.544997
      px      :     1.319246
      py      :     1.573551
      dz2     :     0.010345  d :     0.066566
      dxz     :     0.007058
      dyz     :     0.007732
      dx2y2   :     0.012033
      dxy     :     0.029398
      f0      :     0.001175  f :     0.015913
      f+1     :     0.002406
      f-1     :     0.001016
      f+2     :     0.000332
      f-2     :     0.003167
      f+3     :     0.002610
      f-3     :     0.005208
 65 H s       :     0.623742  s :     0.623742
      pz      :     0.106433  p :     0.368307
      px      :     0.144452
      py      :     0.117422
      dz2     :     0.008676  d :     0.095634
      dxz     :     0.027241
      dyz     :     0.005568
      dx2y2   :     0.024490
      dxy     :     0.029658
 66 H s       :     0.614074  s :     0.614074
      pz      :     0.123054  p :     0.389489
      px      :     0.107039
      py      :     0.159395
      dz2     :     0.015848  d :     0.089894
      dxz     :     0.014777
      dyz     :     0.016808
      dx2y2   :     0.021638
      dxy     :     0.020822
 67 O s       :     3.229204  s :     3.229204
      pz      :     1.509772  p :     4.533771
      px      :     1.493591
      py      :     1.530408
      dz2     :     0.018823  d :     0.074105
      dxz     :     0.017159
      dyz     :     0.003800
      dx2y2   :     0.006796
      dxy     :     0.027527
      f0      :     0.000773  f :     0.016075
      f+1     :     0.004588
      f-1     :     0.002799
      f+2     :     0.001671
      f-2     :     0.001401
      f+3     :     0.004196
      f-3     :     0.000647
 68 H s       :     0.550898  s :     0.550898
      pz      :     0.074039  p :     0.445004
      px      :     0.149679
      py      :     0.221286
      dz2     :     0.008837  d :     0.080307
      dxz     :     0.007662
      dyz     :     0.014512
      dx2y2   :     0.025830
      dxy     :     0.023466
 69 H s       :     0.647608  s :     0.647608
      pz      :     0.169313  p :     0.410078
      px      :     0.129380
      py      :     0.111384
      dz2     :     0.036303  d :     0.106862
      dxz     :     0.025209
      dyz     :     0.023200
      dx2y2   :     0.010029
      dxy     :     0.012122
 70 O s       :     3.208013  s :     3.208013
      pz      :     1.655947  p :     4.495861
      px      :     1.379744
      py      :     1.460170
      dz2     :     0.012290  d :     0.070140
      dxz     :     0.011020
      dyz     :     0.002373
      dx2y2   :     0.026395
      dxy     :     0.018062
      f0      :     0.001607  f :     0.016778
      f+1     :     0.000585
      f-1     :     0.001262
      f+2     :     0.003988
      f-2     :     0.001606
      f+3     :     0.006575
      f-3     :     0.001156
 71 H s       :     0.614147  s :     0.614147
      pz      :     0.107030  p :     0.354177
      px      :     0.085940
      py      :     0.161206
      dz2     :     0.009560  d :     0.092504
      dxz     :     0.007376
      dyz     :     0.024623
      dx2y2   :     0.029627
      dxy     :     0.021318
 72 H s       :     0.625385  s :     0.625385
      pz      :     0.127986  p :     0.379434
      px      :     0.160035
      py      :     0.091413
      dz2     :     0.016692  d :     0.100194
      dxz     :     0.031034
      dyz     :     0.004471
      dx2y2   :     0.021861
      dxy     :     0.026136
 73 O s       :     3.167507  s :     3.167507
      pz      :     1.528797  p :     4.466709
      px      :     1.615793
      py      :     1.322120
      dz2     :     0.006587  d :     0.073465
      dxz     :     0.006192
      dyz     :     0.038475
      dx2y2   :     0.014510
      dxy     :     0.007700
      f0      :     0.001967  f :     0.016517
      f+1     :     0.000955
      f-1     :     0.004387
      f+2     :     0.004047
      f-2     :     0.002458
      f+3     :     0.001043
      f-3     :     0.001660
 74 H s       :     0.616261  s :     0.616261
      pz      :     0.152423  p :     0.459130
      px      :     0.125876
      py      :     0.180831
      dz2     :     0.016620  d :     0.109982
      dxz     :     0.010738
      dyz     :     0.030672
      dx2y2   :     0.022245
      dxy     :     0.029707
 75 H s       :     0.623971  s :     0.623971
      pz      :     0.152908  p :     0.382071
      px      :     0.122740
      py      :     0.106423
      dz2     :     0.026003  d :     0.102121
      dxz     :     0.019942
      dyz     :     0.023465
      dx2y2   :     0.016373
      dxy     :     0.016338
 76 O s       :     3.196265  s :     3.196265
      pz      :     1.479398  p :     4.427718
      px      :     1.475433
      py      :     1.472887
      dz2     :     0.010198  d :     0.104434
      dxz     :     0.031062
      dyz     :     0.041798
      dx2y2   :     0.004470
      dxy     :     0.016907
      f0      :     0.002339  f :     0.021270
      f+1     :     0.003778
      f-1     :     0.004526
      f+2     :     0.000767
      f-2     :     0.007841
      f+3     :     0.000882
      f-3     :     0.001139
 77 H s       :     0.606212  s :     0.606212
      pz      :     0.188704  p :     0.422142
      px      :     0.112874
      py      :     0.120564
      dz2     :     0.025513  d :     0.094766
      dxz     :     0.020255
      dyz     :     0.021662
      dx2y2   :     0.015854
      dxy     :     0.011482
 78 H s       :     0.604538  s :     0.604538
      pz      :     0.125751  p :     0.364432
      px      :     0.123748
      py      :     0.114933
      dz2     :     0.016447  d :     0.097564
      dxz     :     0.020916
      dyz     :     0.018235
      dx2y2   :     0.024889
      dxy     :     0.017078
 79 O s       :     3.170169  s :     3.170169
      pz      :     1.389768  p :     4.455036
      px      :     1.445874
      py      :     1.619395
      dz2     :     0.028236  d :     0.091148
      dxz     :     0.017866
      dyz     :     0.007585
      dx2y2   :     0.023626
      dxy     :     0.013835
      f0      :     0.005261  f :     0.018339
      f+1     :     0.002260
      f-1     :     0.002703
      f+2     :     0.002105
      f-2     :     0.000903
      f+3     :     0.004189
      f-3     :     0.000919
 80 H s       :     0.616983  s :     0.616983
      pz      :     0.166988  p :     0.377385
      px      :     0.089153
      py      :     0.121244
      dz2     :     0.033279  d :     0.100293
      dxz     :     0.028177
      dyz     :     0.033577
      dx2y2   :     0.003049
      dxy     :     0.002210
 81 H s       :     0.608285  s :     0.608285
      pz      :     0.114331  p :     0.512625
      px      :     0.274048
      py      :     0.124246
      dz2     :     0.014813  d :     0.109086
      dxz     :     0.028230
      dyz     :     0.003968
      dx2y2   :     0.026112
      dxy     :     0.035963
 82 O s       :     3.228905  s :     3.228905
      pz      :     1.523871  p :     4.530317
      px      :     1.618500
      py      :     1.387946
      dz2     :     0.015888  d :     0.071218
      dxz     :     0.017620
      dyz     :     0.006640
      dx2y2   :     0.023571
      dxy     :     0.007499
      f0      :     0.000882  f :     0.016916
      f+1     :     0.003880
      f-1     :     0.003589
      f+2     :     0.002452
      f-2     :     0.001089
      f+3     :     0.000678
      f-3     :     0.004345
 83 H s       :     0.623300  s :     0.623300
      pz      :     0.160628  p :     0.379280
      px      :     0.134273
      py      :     0.084378
      dz2     :     0.032900  d :     0.098544
      dxz     :     0.026466
      dyz     :     0.018297
      dx2y2   :     0.012054
      dxy     :     0.008826
 84 H s       :     0.602764  s :     0.602764
      pz      :     0.085630  p :     0.389688
      px      :     0.102730
      py      :     0.201328
      dz2     :     0.007822  d :     0.088639
      dxz     :     0.000421
      dyz     :     0.026152
      dx2y2   :     0.024934
      dxy     :     0.029309
 85 O s       :     3.224133  s :     3.224133
      pz      :     1.348456  p :     4.510822
      px      :     1.610886
      py      :     1.551480
      dz2     :     0.024096  d :     0.084258
      dxz     :     0.011660
      dyz     :     0.032952
      dx2y2   :     0.003465
      dxy     :     0.012084
      f0      :     0.003236  f :     0.018704
      f+1     :     0.000493
      f-1     :     0.006438
      f+2     :     0.002369
      f-2     :     0.004119
      f+3     :     0.001396
      f-3     :     0.000652
 86 H s       :     0.579785  s :     0.579785
      pz      :     0.222760  p :     0.450994
      px      :     0.103347
      py      :     0.124888
      dz2     :     0.026260  d :     0.090815
      dxz     :     0.023903
      dyz     :     0.027455
      dx2y2   :     0.006613
      dxy     :     0.006584
 87 H s       :     0.615954  s :     0.615954
      pz      :     0.121210  p :     0.428214
      px      :     0.135814
      py      :     0.171191
      dz2     :     0.020653  d :     0.098717
      dxz     :     0.014541
      dyz     :     0.019741
      dx2y2   :     0.023180
      dxy     :     0.020603
 88 O s       :     3.218729  s :     3.218729
      pz      :     1.545541  p :     4.491583
      px      :     1.499451
      py      :     1.446591
      dz2     :     0.004892  d :     0.084059
      dxz     :     0.023374
      dyz     :     0.020972
      dx2y2   :     0.028340
      dxy     :     0.006481
      f0      :     0.002364  f :     0.017125
      f+1     :     0.000935
      f-1     :     0.001107
      f+2     :     0.005369
      f-2     :     0.000906
      f+3     :     0.003321
      f-3     :     0.003121
 89 H s       :     0.574805  s :     0.574805
      pz      :     0.135747  p :     0.447313
      px      :     0.091546
      py      :     0.220020
      dz2     :     0.016367  d :     0.091744
      dxz     :     0.006859
      dyz     :     0.024868
      dx2y2   :     0.020871
      dxy     :     0.022778
 90 H s       :     0.635667  s :     0.635667
      pz      :     0.123254  p :     0.387597
      px      :     0.171065
      py      :     0.093277
      dz2     :     0.019518  d :     0.101383
      dxz     :     0.027995
      dyz     :     0.007651
      dx2y2   :     0.024067
      dxy     :     0.022152
 91 O s       :     3.180403  s :     3.180403
      pz      :     1.514080  p :     4.451712
      px      :     1.523762
      py      :     1.413870
      dz2     :     0.007535  d :     0.078831
      dxz     :     0.019485
      dyz     :     0.016393
      dx2y2   :     0.012457
      dxy     :     0.022962
      f0      :     0.001361  f :     0.017145
      f+1     :     0.001973
      f-1     :     0.002487
      f+2     :     0.001006
      f-2     :     0.004529
      f+3     :     0.004281
      f-3     :     0.001508
 92 H s       :     0.636081  s :     0.636081
      pz      :     0.109876  p :     0.396067
      px      :     0.141104
      py      :     0.145087
      dz2     :     0.014877  d :     0.106532
      dxz     :     0.013684
      dyz     :     0.020857
      dx2y2   :     0.029950
      dxy     :     0.027163
 93 H s       :     0.610932  s :     0.610932
      pz      :     0.133533  p :     0.353063
      px      :     0.116934
      py      :     0.102596
      dz2     :     0.026201  d :     0.094267
      dxz     :     0.019928
      dyz     :     0.017942
      dx2y2   :     0.014056
      dxy     :     0.016139
 94 O s       :     3.162077  s :     3.162077
      pz      :     1.440643  p :     4.449624
      px      :     1.371399
      py      :     1.637582
      dz2     :     0.029001  d :     0.091010
      dxz     :     0.017478
      dyz     :     0.019596
      dx2y2   :     0.017235
      dxy     :     0.007699
      f0      :     0.003573  f :     0.017279
      f+1     :     0.005455
      f-1     :     0.001496
      f+2     :     0.000887
      f-2     :     0.001250
      f+3     :     0.002760
      f-3     :     0.001857
 95 H s       :     0.616738  s :     0.616738
      pz      :     0.213231  p :     0.423874
      px      :     0.092611
      py      :     0.118033
      dz2     :     0.035309  d :     0.103147
      dxz     :     0.024714
      dyz     :     0.033377
      dx2y2   :     0.004566
      dxy     :     0.005181
 96 H s       :     0.623546  s :     0.623546
      pz      :     0.081913  p :     0.367788
      px      :     0.170734
      py      :     0.115141
      dz2     :     0.009844  d :     0.098532
      dxz     :     0.026404
      dyz     :     0.001424
      dx2y2   :     0.026841
      dxy     :     0.034019
 97 O s       :     3.176750  s :     3.176750
      pz      :     1.301821  p :     4.506956
      px      :     1.591182
      py      :     1.613953
      dz2     :     0.017009  d :     0.070497
      dxz     :     0.025491
      dyz     :     0.017951
      dx2y2   :     0.007593
      dxy     :     0.002453
      f0      :     0.001322  f :     0.014662
      f+1     :     0.002507
      f-1     :     0.004651
      f+2     :     0.001857
      f-2     :     0.003278
      f+3     :     0.000379
      f-3     :     0.000668
 98 H s       :     0.628343  s :     0.628343
      pz      :     0.140079  p :     0.378558
      px      :     0.107102
      py      :     0.131377
      dz2     :     0.028717  d :     0.099629
      dxz     :     0.027077
      dyz     :     0.028956
      dx2y2   :     0.008138
      dxy     :     0.006741
 99 H s       :     0.625248  s :     0.625248
      pz      :     0.151428  p :     0.471194
      px      :     0.193392
      py      :     0.126374
      dz2     :     0.026456  d :     0.105770
      dxz     :     0.024132
      dyz     :     0.021776
      dx2y2   :     0.018135
      dxy     :     0.015270
100 Q 
101 Q 
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                      *****************************
                      * 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      6.3311     6.0000    -0.3311     3.6736     3.6736    -0.0000
  1 H      0.8143     1.0000     0.1857     0.9578     0.9578    -0.0000
  2 H      0.7066     1.0000     0.2934     0.8784     0.8784     0.0000
  3 C      6.3756     6.0000    -0.3756     3.6110     3.6110    -0.0000
  4 H      0.7903     1.0000     0.2097     0.9148     0.9148    -0.0000
  5 H      0.7226     1.0000     0.2774     0.8497     0.8497     0.0000
  6 C      6.4982     6.0000    -0.4982     3.6755     3.6755    -0.0000
  7 H      0.7824     1.0000     0.2176     0.9538     0.9538    -0.0000
  8 H      0.8409     1.0000     0.1591     0.9813     0.9813    -0.0000
  9 C      5.8725     6.0000     0.1275     3.1668     3.1668    -0.0000
 10 H      0.7838     1.0000     0.2162     0.9657     0.9657    -0.0000
 11 H      0.7642     1.0000     0.2358     0.9106     0.9106    -0.0000
 12 O      8.8088     8.0000    -0.8088     2.0918     2.0918    -0.0000
 13 H      0.6104     1.0000     0.3896     0.8434     0.8434    -0.0000
 14 O      8.5565     8.0000    -0.5565     1.8530     1.8530    -0.0000
 15 H      0.7813     1.0000     0.2187     0.9582     0.9582    -0.0000
 16 O      8.6170     8.0000    -0.6170     1.9537     1.9537    -0.0000
 17 H      0.7292     1.0000     0.2708     0.9630     0.9630     0.0000
 18 H      0.6567     1.0000     0.3433     0.9103     0.9103    -0.0000
 19 O      8.5346     8.0000    -0.5346     2.0182     2.0182    -0.0000
 20 H      0.7438     1.0000     0.2562     0.9734     0.9734    -0.0000
 21 H      0.7134     1.0000     0.2866     0.9427     0.9427    -0.0000
 22 O      8.5738     8.0000    -0.5738     1.9364     1.9364    -0.0000
 23 H      0.7345     1.0000     0.2655     0.9669     0.9669    -0.0000
 24 H      0.6897     1.0000     0.3103     0.8750     0.8750     0.0000
 25 O      8.4813     8.0000    -0.4813     1.9644     1.9644     0.0000
 26 H      0.8443     1.0000     0.1557     1.0209     1.0209    -0.0000
 27 H      0.6863     1.0000     0.3137     0.9306     0.9306     0.0000
 28 O      8.4760     8.0000    -0.4760     1.9467     1.9467     0.0000
 29 H      0.7604     1.0000     0.2396     0.9751     0.9751     0.0000
 30 H      0.7893     1.0000     0.2107     1.0167     1.0167     0.0000
 31 O      8.5709     8.0000    -0.5709     1.9207     1.9207    -0.0000
 32 H      0.6698     1.0000     0.3302     0.9246     0.9246    -0.0000
 33 H      0.7301     1.0000     0.2699     0.9688     0.9688     0.0000
 34 O      8.4969     8.0000    -0.4969     2.0443     2.0443     0.0000
 35 H      0.7343     1.0000     0.2657     0.9671     0.9671    -0.0000
 36 H      0.7506     1.0000     0.2494     0.9743     0.9743     0.0000
 37 O      8.6220     8.0000    -0.6220     1.8463     1.8463     0.0000
 38 H      0.6374     1.0000     0.3626     0.8964     0.8964     0.0000
 39 H      0.7395     1.0000     0.2605     0.9875     0.9875     0.0000
 40 O      8.4903     8.0000    -0.4903     1.8990     1.8990    -0.0000
 41 H      0.8480     1.0000     0.1520     1.0487     1.0487    -0.0000
 42 H      0.6605     1.0000     0.3395     0.8940     0.8940     0.0000
 43 O      8.4802     8.0000    -0.4802     2.0338     2.0338    -0.0000
 44 H      0.7738     1.0000     0.2262     0.9836     0.9836    -0.0000
 45 H      0.7125     1.0000     0.2875     0.9324     0.9324    -0.0000
 46 O      8.5389     8.0000    -0.5389     1.8483     1.8483     0.0000
 47 H      0.7323     1.0000     0.2677     0.9752     0.9752     0.0000
 48 H      0.7400     1.0000     0.2600     0.9830     0.9830     0.0000
 49 O      8.4641     8.0000    -0.4641     1.8520     1.8520    -0.0000
 50 H      0.7696     1.0000     0.2304     0.9871     0.9871     0.0000
 51 H      0.7773     1.0000     0.2227     0.9742     0.9742     0.0000
 52 O      8.5755     8.0000    -0.5755     1.8863     1.8863    -0.0000
 53 H      0.6915     1.0000     0.3085     0.9311     0.9311     0.0000
 54 H      0.7119     1.0000     0.2881     0.9753     0.9753    -0.0000
 55 O      8.4757     8.0000    -0.4757     1.9153     1.9153     0.0000
 56 H      0.7755     1.0000     0.2245     0.9954     0.9954     0.0000
 57 H      0.7523     1.0000     0.2477     0.9850     0.9850     0.0000
 58 O      8.5887     8.0000    -0.5887     1.8773     1.8773     0.0000
 59 H      0.6888     1.0000     0.3112     0.9271     0.9271     0.0000
 60 H      0.7177     1.0000     0.2823     0.9617     0.9617    -0.0000
 61 O      8.5363     8.0000    -0.5363     1.9682     1.9682     0.0000
 62 H      0.7292     1.0000     0.2708     0.9582     0.9582     0.0000
 63 H      0.6863     1.0000     0.3137     0.9270     0.9270     0.0000
 64 O      8.6642     8.0000    -0.6642     1.8048     1.8048     0.0000
 65 H      0.6789     1.0000     0.3211     0.9388     0.9388    -0.0000
 66 H      0.6688     1.0000     0.3312     0.9314     0.9314    -0.0000
 67 O      8.7679     8.0000    -0.7679     1.7233     1.7233     0.0000
 68 H      0.5842     1.0000     0.4158     0.8787     0.8787    -0.0000
 69 H      0.7001     1.0000     0.2999     0.9309     0.9309    -0.0000
 70 O      8.6099     8.0000    -0.6099     1.8994     1.8994     0.0000
 71 H      0.6849     1.0000     0.3151     0.9388     0.9388     0.0000
 72 H      0.7040     1.0000     0.2960     0.9520     0.9520     0.0000
 73 O      8.4844     8.0000    -0.4844     2.0307     2.0307     0.0000
 74 H      0.7686     1.0000     0.2314     1.0686     1.0686     0.0000
 75 H      0.7315     1.0000     0.2685     0.9836     0.9836     0.0000
 76 O      8.5524     8.0000    -0.5524     1.9694     1.9694    -0.0000
 77 H      0.7015     1.0000     0.2985     0.9359     0.9359     0.0000
 78 H      0.7005     1.0000     0.2995     0.9534     0.9534    -0.0000
 79 O      8.6264     8.0000    -0.6264     1.9196     1.9196    -0.0000
 80 H      0.6829     1.0000     0.3171     0.9457     0.9457    -0.0000
 81 H      0.7198     1.0000     0.2802     0.9711     0.9711    -0.0000
 82 O      8.6178     8.0000    -0.6178     1.8951     1.8951    -0.0000
 83 H      0.6795     1.0000     0.3205     0.9474     0.9474    -0.0000
 84 H      0.7216     1.0000     0.2784     0.9774     0.9774     0.0000
 85 O      8.6093     8.0000    -0.6093     1.7734     1.7734    -0.0000
 86 H      0.6951     1.0000     0.3049     0.9442     0.9442     0.0000
 87 H      0.7479     1.0000     0.2521     0.9653     0.9653    -0.0000
 88 O      8.6479     8.0000    -0.6479     1.7779     1.7779    -0.0000
 89 H      0.6274     1.0000     0.3726     0.8699     0.8699     0.0000
 90 H      0.7218     1.0000     0.2782     0.9626     0.9626    -0.0000
 91 O      8.5506     8.0000    -0.5506     1.9338     1.9338     0.0000
 92 H      0.7350     1.0000     0.2650     0.9779     0.9779    -0.0000
 93 H      0.6716     1.0000     0.3284     0.9351     0.9351     0.0000
 94 O      8.5910     8.0000    -0.5910     1.9583     1.9583     0.0000
 95 H      0.6712     1.0000     0.3288     0.9197     0.9197    -0.0000
 96 H      0.7269     1.0000     0.2731     0.9638     0.9638     0.0000
 97 O      8.5976     8.0000    -0.5976     1.8521     1.8521    -0.0000
 98 H      0.6923     1.0000     0.3077     0.9561     0.9561    -0.0000
 99 H      0.7265     1.0000     0.2735     0.9966     0.9966    -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
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399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
637 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
638 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
639 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
640 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
641 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
642 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
643 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
644 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
645 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
646 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
647 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
648 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
649 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
650 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
651 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
652 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
653 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
654 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
655 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
656 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
657 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0063 B(  0-C ,  2-H ) :   0.9184 B(  0-C ,  3-C ) :   0.8102 
B(  0-C , 14-O ) :   0.7159 B(  3-C ,  4-H ) :   1.0204 B(  3-C ,  5-H ) :   0.9630 
B(  3-C ,  6-C ) :   0.7078 B(  3-C , 82-O ) :   0.2037 B(  6-C ,  7-H ) :   1.0188 
B(  6-C ,  8-H ) :   1.0722 B(  6-C ,  9-C ) :   0.6611 B(  6-C , 52-O ) :   0.1175 
B(  6-C , 82-O ) :  -0.1170 B(  9-C , 10-H ) :   1.0306 B(  9-C , 11-H ) :   0.9553 
B(  9-C , 12-O ) :   0.6929 B( 12-O , 13-H ) :   0.8872 B( 12-O , 16-O ) :   0.1235 
B( 12-O , 68-H ) :   0.1266 B( 14-O , 15-H ) :   0.9770 B( 16-O , 17-H ) :   0.9428 
B( 16-O , 18-H ) :   0.8775 B( 19-O , 20-H ) :   0.9342 B( 19-O , 21-H ) :   0.9299 
B( 22-O , 23-H ) :   0.9329 B( 22-O , 24-H ) :   0.8954 B( 25-O , 26-H ) :   0.9981 
B( 25-O , 27-H ) :   0.8683 B( 28-O , 29-H ) :   0.9550 B( 28-O , 30-H ) :   0.9487 
B( 31-O , 32-H ) :   0.9172 B( 31-O , 33-H ) :   0.9575 B( 34-O , 35-H ) :   0.9651 
B( 34-O , 36-H ) :   0.9708 B( 37-O , 38-H ) :   0.8824 B( 37-O , 39-H ) :   0.9393 
B( 40-O , 41-H ) :   0.9903 B( 40-O , 42-H ) :   0.8604 B( 43-O , 44-H ) :   0.9766 
B( 43-O , 45-H ) :   0.9119 B( 46-O , 47-H ) :   0.9514 B( 46-O , 48-H ) :   0.8977 
B( 49-O , 50-H ) :   0.9212 B( 49-O , 51-H ) :   0.9403 B( 52-O , 53-H ) :   0.9161 
B( 52-O , 54-H ) :   0.9272 B( 55-O , 56-H ) :   0.9500 B( 55-O , 57-H ) :   0.9649 
B( 58-O , 59-H ) :   0.9213 B( 58-O , 60-H ) :   0.9471 B( 61-O , 62-H ) :   0.9541 
B( 61-O , 63-H ) :   0.9187 B( 64-O , 65-H ) :   0.9269 B( 64-O , 66-H ) :   0.8613 
B( 67-O , 68-H ) :   0.7321 B( 67-O , 69-H ) :   0.9176 B( 70-O , 71-H ) :   0.9288 
B( 70-O , 72-H ) :   0.9487 B( 73-O , 74-H ) :   1.0021 B( 73-O , 75-H ) :   0.9764 
B( 76-O , 77-H ) :   0.9099 B( 76-O , 78-H ) :   0.9441 B( 79-O , 80-H ) :   0.9413 
B( 79-O , 81-H ) :   0.9067 B( 82-O , 83-H ) :   0.9418 B( 82-O , 84-H ) :   0.9365 
B( 85-O , 86-H ) :   0.8395 B( 85-O , 87-H ) :   0.9534 B( 88-O , 89-H ) :   0.7835 
B( 88-O , 90-H ) :   0.9433 B( 91-O , 92-H ) :   0.9638 B( 91-O , 93-H ) :   0.9230 
B( 94-O , 95-H ) :   0.9007 B( 94-O , 96-H ) :   0.9557 B( 97-O , 98-H ) :   0.9423 
B( 97-O , 99-H ) :   0.9111 

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

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

Total SCF time: 0 days 0 hours 9 min 48 sec 

Total time                  ....     588.084 sec
Sum of individual times     ....     571.726 sec  ( 97.2%)

Fock matrix formation       ....     511.351 sec  ( 87.0%)
  Split-RI-J                ....      41.611 sec  (  8.1% of F)
  Chain of spheres X        ....     432.337 sec  ( 84.5% of F)
  XC integration            ....      30.821 sec  (  6.0% of F)
    Basis function eval.    ....       5.500 sec  ( 17.8% of XC)
    Density eval.           ....      12.833 sec  ( 41.6% of XC)
    XC-Functional eval.     ....       0.284 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.436 sec  ( 24.1% of XC)
Diagonalization             ....       9.153 sec  (  1.6%)
Density matrix formation    ....       1.806 sec  (  0.3%)
Population analysis         ....       2.929 sec  (  0.5%)
Initial guess               ....       4.981 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.702 sec  (  1.6%)
SOSCF solution              ....      10.679 sec  (  1.8%)
Grid generation             ....      21.126 sec  (  3.6%)

Maximum memory used throughout the entire SCF-calculation: 1005.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2629.260014136125
-------------------------   --------------------



           ************************************************************
           *        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                  ...  658
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 ( 23.3 sec)
RI-J gradient            (SHARK) ... done (  9.2 sec)
COSX-gradient                    ... done (108.0 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1674 FIXED CARTESIAN COORDINATES
   1   C   :    0.062456301   -0.011665267    0.026352424
   2   H   :   -0.002057305   -0.003066923    0.004362408
   3   H   :   -0.006298103    0.012928678   -0.018012726
   4   C   :   -0.034937437    0.009792234   -0.018362869
   5   H   :    0.003310345    0.006366011    0.002273233
   6   H   :    0.006372708    0.003816308    0.017470111
   7   C   :    0.031077298   -0.040499680   -0.051824501
   8   H   :    0.011919195   -0.029126924    0.010711581
   9   H   :   -0.000455146    0.007493139   -0.003437533
  10   C   :   -0.027562229    0.042803908    0.022135824
  11   H   :   -0.020684547    0.008450720    0.006234405
  12   H   :    0.000853686    0.002075257    0.006803912
  13   O   :   -0.014596592   -0.006580909    0.011655603
  14   H   :    0.010295174    0.003064086   -0.021418726
  15   O   :   -0.044186756   -0.003475909    0.030031007
  16   H   :    0.018830424    0.009625505   -0.020314843
  17   O   :   -0.042628235   -0.012401187   -0.044601700
  18   H   :    0.032582660    0.013515807    0.031935007
  19   H   :    0.011417764   -0.004279975    0.010025517
  20   O   :   -0.017975907   -0.017670592   -0.017631706
  21   H   :    0.019152764    0.015090718    0.006796789
  22   H   :    0.002895239    0.001772019    0.005995819
  23   O   :    0.014720539    0.016687884   -0.015124012
  24   H   :   -0.011712064   -0.016442135    0.003321593
  25   H   :   -0.004650215    0.001093961    0.003308266
  26   O   :   -0.006229700   -0.012064849   -0.008567091
  27   H   :    0.002110524    0.012958236   -0.002753823
  28   H   :    0.001644441   -0.003124375    0.010992701
  29   O   :    0.012745390   -0.014914564   -0.021538017
  30   H   :   -0.011463928    0.006458477    0.004864535
  31   H   :    0.000500457    0.008881367    0.008841708
  32   O   :   -0.038671943    0.040255826    0.002645346
  33   H   :    0.006003532   -0.010961782    0.005799316
  34   H   :    0.036946397   -0.018016223   -0.007823402
  35   O   :    0.015570549   -0.017630875    0.001470610
  36   H   :   -0.014132803    0.011087725   -0.005307462
  37   H   :   -0.000004056    0.012251924    0.003582413
  38   O   :   -0.033731404    0.007233046   -0.013619057
  39   H   :    0.038080410   -0.016688532    0.015134143
  40   H   :   -0.008242553    0.003302210   -0.002070160
  41   O   :   -0.042596246    0.006077804    0.044042256
  42   H   :    0.032982411   -0.023271064   -0.038532050
  43   H   :    0.005392206    0.017429784   -0.005663931
  44   O   :   -0.005074118   -0.015483548    0.000659760
  45   H   :   -0.002745866    0.029995710   -0.011163046
  46   H   :   -0.002978551   -0.000999557    0.013191568
  47   O   :   -0.008686754   -0.021745639   -0.007556647
  48   H   :    0.000488737    0.011038769   -0.000974729
  49   H   :    0.001712210    0.014784458    0.007597871
  50   O   :   -0.000976506   -0.043215056    0.002736300
  51   H   :    0.004959870   -0.005914649    0.002408935
  52   H   :   -0.007466795    0.045116581   -0.009595916
  53   O   :    0.021215000    0.008922166   -0.030865348
  54   H   :   -0.005774425    0.009260041    0.017429449
  55   H   :    0.001791843   -0.036391132    0.018309496
  56   O   :    0.020421014   -0.006762193    0.008044554
  57   H   :   -0.002875060    0.001871699    0.003260495
  58   H   :   -0.013144275    0.008680384   -0.014284890
  59   O   :   -0.001004538   -0.006956654    0.011184740
  60   H   :    0.002452523   -0.000220169   -0.018150123
  61   H   :   -0.001644933    0.010309486    0.001285305
  62   O   :    0.003631515   -0.010803673    0.008940223
  63   H   :    0.000297489   -0.000154858    0.001714838
  64   H   :    0.004584483    0.000027179   -0.003337833
  65   O   :   -0.009496790    0.005052146    0.006873634
  66   H   :   -0.011017005    0.014736430    0.000924550
  67   H   :    0.025212558   -0.008371247   -0.007911392
  68   O   :   -0.030507583   -0.013519537   -0.011638702
  69   H   :    0.013422632    0.024232101    0.000284530
  70   H   :    0.020469458   -0.003036151    0.016348665
  71   O   :   -0.010529059   -0.010856032    0.007365320
  72   H   :    0.000518563    0.013374627    0.002797972
  73   H   :    0.009144629   -0.004472155   -0.005312731
  74   O   :   -0.005631395   -0.032167462    0.035450908
  75   H   :    0.010378401    0.028964571   -0.017435824
  76   H   :    0.003082339   -0.011415663   -0.007463212
  77   O   :   -0.002465651   -0.004976036    0.013840818
  78   H   :    0.000775142    0.000455123   -0.004188573
  79   H   :   -0.005965092    0.009515309    0.001943403
  80   O   :    0.040654169    0.001110158   -0.002661621
  81   H   :    0.011042244    0.006634830   -0.019036767
  82   H   :   -0.028606015   -0.000856228    0.014807949
  83   O   :    0.007027608    0.018047640   -0.002433617
  84   H   :    0.008744587   -0.000201217   -0.005597200
  85   H   :   -0.004948640   -0.027994723    0.006030025
  86   O   :   -0.007104677   -0.020157803   -0.027850578
  87   H   :    0.004818335    0.021226229    0.022452157
  88   H   :    0.003472213    0.007329216    0.008344670
  89   O   :    0.004956435    0.020308728    0.000908393
  90   H   :    0.010314763   -0.018886368    0.005014409
  91   H   :   -0.009459324   -0.006957863    0.001558458
  92   O   :    0.020430125    0.025206710    0.012419811
  93   H   :   -0.021655116   -0.017432499   -0.011309905
  94   H   :   -0.009016374   -0.007274632   -0.012062217
  95   O   :    0.007719960    0.004396631    0.037848884
  96   H   :   -0.010076939    0.005437584   -0.017004367
  97   H   :   -0.000444380   -0.000269759   -0.008044003
  98   O   :   -0.035390185    0.025954963    0.014112334
  99   H   :    0.007987920   -0.012878052    0.002682673
 100   H   :    0.020271108   -0.014879867   -0.009230373
 101   Q   :    0.183490579   -0.157158981   -0.200324994
 102   Q   :    0.017661283    0.245093208    0.082296812
 103   Q   :   -0.196414179   -0.082944468    0.112898662
 104   Q   :   -0.021125992    0.085786271   -0.265479673
 105   Q   :    0.076195823   -0.270281122    0.092815288
 106   Q   :   -0.059993780    0.186075055    0.183998675
 107   Q   :   -0.177645446   -0.216317108    0.151326130
 108   Q   :    0.275340123    0.025589609    0.103470253
 109   Q   :   -0.093993259    0.189699245   -0.255598996
 110   Q   :   -0.029073951    0.096808199    0.234265763
 111   Q   :   -0.109057091   -0.232443853   -0.149130540
 112   Q   :    0.137285665    0.127359437   -0.103500031
 113   Q   :   -0.112168872    0.170310988    0.234321527
 114   Q   :   -0.116413364   -0.077042084   -0.215443256
 115   Q   :    0.232863703   -0.088756067   -0.012202478
 116   Q   :    0.269299329   -0.010793122    0.062773984
 117   Q   :   -0.201111729    0.126813759    0.149067993
 118   Q   :   -0.059060021   -0.118275266   -0.213690861
 119   Q   :    0.181120324   -0.106715614   -0.174655759
 120   Q   :   -0.259723275    0.080786159   -0.051715868
 121   Q   :    0.063489591    0.028158143    0.223932021
 122   Q   :    0.240589864    0.074670870   -0.112182192
 123   Q   :   -0.192172481    0.131347380    0.174604491
 124   Q   :   -0.047001533   -0.208971103   -0.061062584
 125   Q   :    0.107608278    0.271739444    0.075388488
 126   Q   :   -0.231688755   -0.022019254   -0.141578265
 127   Q   :    0.138856958   -0.262567557    0.060718247
 128   Q   :    0.098960615   -0.184817041    0.145958127
 129   Q   :   -0.067409177   -0.007683254   -0.230840965
 130   Q   :   -0.024190586    0.190129595    0.078197359
 131   Q   :    0.057745647   -0.224632103    0.110044987
 132   Q   :    0.014745750    0.080013969   -0.223735828
 133   Q   :   -0.071826042    0.131203014    0.111657848
 134   Q   :   -0.015412101    0.168267020   -0.202235537
 135   Q   :    0.085833629   -0.245531204    0.041010466
 136   Q   :   -0.074549237    0.067568961    0.157622132
 137   Q   :    0.013403480   -0.143448118    0.249499129
 138   Q   :    0.096884037    0.248455314   -0.059077088
 139   Q   :   -0.111649181   -0.108889978   -0.191235001
 140   Q   :    0.033413247    0.026507111   -0.277398489
 141   Q   :    0.213829706    0.000354782    0.181362338
 142   Q   :   -0.250838565   -0.034163895    0.100397002
 143   Q   :    0.146780684   -0.194628213   -0.140704818
 144   Q   :   -0.303900870   -0.047617425    0.073901097
 145   Q   :    0.155263695    0.248432449    0.063503542
 146   Q   :    0.018201770    0.243657769   -0.138676686
 147   Q   :    0.078750711   -0.245636600   -0.079965125
 148   Q   :   -0.100899764    0.006774500    0.216349931
 149   Q   :   -0.094309254    0.181182606    0.194964856
 150   Q   :    0.117461757   -0.316978875    0.075621175
 151   Q   :   -0.017008844    0.128917910   -0.276143144
 152   Q   :   -0.121405549    0.257250709    0.151683220
 153   Q   :    0.191438614   -0.145341287    0.153867866
 154   Q   :   -0.069575701   -0.103324568   -0.308732812
 155   Q   :   -0.016758881    0.050302175   -0.285317159
 156   Q   :    0.010205960   -0.261996805    0.146293853
 157   Q   :    0.003999447    0.206561348    0.139513265
 158   Q   :    0.214476774    0.103619150    0.073813433
 159   Q   :   -0.032826337   -0.107864903   -0.268131970
 160   Q   :   -0.192758907    0.007595748    0.197161571
 161   Q   :    0.271069603   -0.072100717   -0.017266041
 162   Q   :   -0.115558912    0.244704373   -0.040231312
 163   Q   :   -0.153054043   -0.172473520    0.063025781
 164   Q   :    0.264020210   -0.012639588    0.075088591
 165   Q   :   -0.122261066   -0.193202612   -0.179349232
 166   Q   :   -0.137981228    0.219461968    0.102607215
 167   Q   :   -0.231129861    0.078599590    0.126504546
 168   Q   :    0.111431112    0.092761657   -0.237774411
 169   Q   :    0.115301328   -0.177745255    0.109349154
 170   Q   :   -0.145652922    0.147033654    0.190383297
 171   Q   :    0.280693672   -0.013715977   -0.002429642
 172   Q   :   -0.142614123   -0.136934868   -0.178421744
 173   Q   :    0.090872826    0.024440993   -0.288126304
 174   Q   :   -0.274262044   -0.053708625    0.052223400
 175   Q   :    0.188717983    0.027478623    0.243093690
 176   Q   :    0.029803286   -0.210767380   -0.183506149
 177   Q   :   -0.207102014    0.090532372    0.082331646
 178   Q   :    0.175777182    0.122264833    0.095054082
 179   Q   :   -0.214037349   -0.127095662   -0.069926641
 180   Q   :    0.247226961   -0.093224276    0.045070874
 181   Q   :   -0.019202979    0.221422400    0.018583907
 182   Q   :   -0.114590078   -0.079786961    0.247855795
 183   Q   :    0.221710798   -0.152539284   -0.154462083
 184   Q   :   -0.112557378    0.231844304   -0.092066315
 185   Q   :   -0.156888175    0.206601508   -0.055821755
 186   Q   :   -0.101120267   -0.279725956    0.078705104
 187   Q   :    0.259172357    0.057763959   -0.022781451
 188   Q   :    0.049356011    0.143540995    0.216772825
 189   Q   :    0.139309128   -0.209054790   -0.111268439
 190   Q   :   -0.181158130    0.071042775   -0.092266825
 191   Q   :    0.228080346   -0.062713400   -0.151663121
 192   Q   :   -0.263303141   -0.000315133   -0.086740306
 193   Q   :    0.043891541    0.061320917    0.231891169
 194   Q   :    0.032393711    0.265043792    0.028081292
 195   Q   :   -0.052579648   -0.207130496    0.203528898
 196   Q   :    0.008878935   -0.050221016   -0.228864083
 197   Q   :    0.125873914    0.150342838   -0.206523595
 198   Q   :    0.051921389   -0.277330259    0.094627136
 199   Q   :   -0.180629545    0.123510674    0.108954349
 200   Q   :   -0.127842070   -0.211187328    0.115379647
 201   Q   :   -0.029167930    0.102528387   -0.239949089
 202   Q   :    0.173615463    0.105796968    0.130159739
 203   Q   :   -0.232765838    0.077957274   -0.110331669
 204   Q   :    0.181329395    0.140680229    0.143152402
 205   Q   :    0.052878176   -0.212021915   -0.032541548
 206   Q   :   -0.041840156    0.008409864    0.276927542
 207   Q   :   -0.224741483   -0.043655768   -0.184743544
 208   Q   :    0.277088634    0.036075178   -0.095130078
 209   Q   :    0.074919109   -0.249916630   -0.111996526
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 489   Q   :   -0.178799094    0.146508652   -0.169918773
 490   Q   :    0.220954048    0.056576094    0.003785746
 491   Q   :   -0.256585197    0.054522520   -0.015411270
 492   Q   :    0.116716737   -0.140523575    0.210106228
 493   Q   :    0.145113532    0.073668544   -0.196084291
 494   Q   :   -0.249204145   -0.034427238   -0.115165455
 495   Q   :    0.216635091   -0.098587572   -0.030253118
 496   Q   :    0.032881095    0.133423050    0.147724071
 497   Q   :    0.060086288   -0.010785211    0.300647763
 498   Q   :   -0.085650644    0.242460286   -0.135901946
 499   Q   :    0.019126071   -0.239605299   -0.169130451
 500   Q   :   -0.074707729    0.110142640    0.232735952
 501   Q   :    0.175991023   -0.191313563   -0.046399798
 502   Q   :   -0.103715643    0.074863588   -0.188768000
 503   Q   :    0.220550844    0.027438178    0.147782577
 504   Q   :   -0.230016211    0.005097922    0.085594054
 505   Q   :    0.012893908   -0.044705463   -0.238691269
 506   Q   :   -0.075028034    0.244986717    0.025908010
 507   Q   :    0.234508727   -0.110803176   -0.140796410
 508   Q   :   -0.151016828   -0.136652507    0.116908037
 509   Q   :   -0.215731349   -0.086359154   -0.189375675
 510   Q   :    0.307602012   -0.044408111   -0.084123094
 511   Q   :   -0.089984040    0.133171131    0.272748787
 512   Q   :    0.116123500   -0.080260633   -0.300661784
 513   Q   :   -0.299367804   -0.074232036    0.028311733
 514   Q   :    0.168558825    0.163780800    0.270450991
 515   Q   :    0.046286512    0.205325017   -0.161640039
 516   Q   :    0.106641214   -0.260340408    0.024171672
 517   Q   :   -0.149221437    0.064744020    0.123581121
 518   Q   :   -0.247518874    0.125388867    0.103082748
 519   Q   :    0.039901179   -0.280111365    0.006870144
 520   Q   :    0.195718707    0.148795896   -0.116543895
 521   Q   :    0.229702398   -0.121395904   -0.070709095
 522   Q   :   -0.190703256   -0.090997890    0.193528302
 523   Q   :   -0.040429861    0.219035043   -0.114207306
 524   Q   :   -0.306288600    0.029905693    0.005680328
 525   Q   :    0.128147251   -0.231427580    0.181702086
 526   Q   :    0.182678265    0.204830708   -0.189251465
 527   Q   :    0.094973291   -0.070644850   -0.251876589
 528   Q   :    0.150318583   -0.072905492    0.244313102
 529   Q   :   -0.244061779    0.144863346    0.005847483
 530   Q   :   -0.248519987    0.070932049    0.001256854
 531   Q   :    0.229066702    0.076763746    0.124841377
 532   Q   :    0.013573460   -0.143778620   -0.137130507
 533   Q   :    0.219282836    0.083579175   -0.171533253
 534   Q   :   -0.032131366    0.143957372    0.230647659
 535   Q   :   -0.177631497   -0.225090865   -0.056018142
 536   Q   :    0.085720346   -0.183472042    0.228687811
 537   Q   :    0.210727113    0.118844950   -0.154952070
 538   Q   :   -0.301196699    0.057765493   -0.078851326
 539   Q   :    0.121846583   -0.173523183    0.180259450
 540   Q   :   -0.140051359   -0.086940558   -0.224130083
 541   Q   :    0.018105816    0.252298788    0.036417737
 542   Q   :    0.240169675   -0.028600271   -0.068112734
 543   Q   :   -0.118216802   -0.024307610    0.221756654
 544   Q   :   -0.122528919    0.036281762   -0.156187043
 545   Q   :   -0.064302784   -0.214358845   -0.172445944
 546   Q   :   -0.058375033    0.263366252   -0.025300817
 547   Q   :    0.111801795   -0.049332415    0.203830402
 548   Q   :   -0.086517548   -0.188556389   -0.202529300
 549   Q   :    0.057241298    0.279281610   -0.016399373
 550   Q   :    0.032738159   -0.098421300    0.208207433
 551   Q   :   -0.021632730    0.288348721   -0.052926115
 552   Q   :   -0.065187042   -0.112317997    0.216116924
 553   Q   :    0.084994638   -0.166093082   -0.168327936
 554   Q   :   -0.145256250   -0.259476508   -0.111043202
 555   Q   :    0.218531491    0.123230354   -0.161660737
 556   Q   :   -0.064367971    0.134029508    0.269410753
 557   Q   :    0.099780378    0.304166569   -0.048487351
 558   Q   :    0.175254506   -0.195004639    0.179844505
 559   Q   :   -0.283221453   -0.108894467   -0.119067150
 560   Q   :    0.187893045    0.079882067    0.199784059
 561   Q   :   -0.270105277   -0.079923168    0.024214297
 562   Q   :    0.069736081    0.003161200   -0.225585100
 563   Q   :    0.250446691   -0.057852348    0.023492284
 564   Q   :   -0.090171131    0.215068647   -0.138820183
 565   Q   :   -0.160763906   -0.152130056    0.134995457
 566   Q   :   -0.035825110   -0.090376870   -0.290739946
 567   Q   :   -0.037022053    0.267892383    0.072049334
 568   Q   :    0.065361094   -0.179627181    0.220352405
 569   Q   :   -0.130640215   -0.249518972    0.022890960
 570   Q   :    0.214060037    0.031354297   -0.165580634
 571   Q   :   -0.071361966    0.212562118    0.152731559
 572   Q   :    0.239459610   -0.128190182    0.083433329
 573   Q   :   -0.276241285   -0.049477505    0.110866772
 574   Q   :    0.026099759    0.181430535   -0.187430263
 575   Q   :   -0.029884263    0.264507724   -0.077823437
 576   Q   :   -0.199024065   -0.175286725    0.017027197
 577   Q   :    0.233388797   -0.089828428    0.070619955
 578   Q   :    0.031954838    0.154361727   -0.220499304
 579   Q   :    0.029116733    0.126181118    0.307912580
 580   Q   :   -0.059384517   -0.278665831   -0.081119791
 581   Q   :   -0.022071169    0.298968835   -0.066253508
 582   Q   :    0.005269900   -0.218683624   -0.229799659
 583   Q   :    0.018445884   -0.081375497    0.295829265
 584   Q   :    0.198304138    0.060323733    0.219525186
 585   Q   :   -0.266566964    0.034150954    0.004711017
 586   Q   :    0.073604559   -0.106648568   -0.213832992
 587   Q   :   -0.151504492   -0.220504581    0.059474481
 588   Q   :    0.212525765   -0.005686449   -0.147852129
 589   Q   :   -0.082402177    0.221730129    0.093763978
 590   Q   :   -0.245613741   -0.095028850    0.011852241
 591   Q   :    0.087369896    0.215854637    0.140722011
 592   Q   :    0.160010888   -0.129020296   -0.147593873
 593   Q   :    0.268626962    0.072163216    0.069165631
 594   Q   :   -0.083305457   -0.214135807   -0.123051870
 595   Q   :   -0.178080607    0.144162155    0.052560904
 596   Q   :   -0.157760252   -0.025696466   -0.234870022
 597   Q   :    0.011672770   -0.192397432    0.209551572
 598   Q   :    0.140638048    0.225015584    0.019236498
 599   Q   :   -0.216135826    0.067011006    0.166511054
 600   Q   :    0.208603474   -0.148032280    0.068554696
 601   Q   :    0.008275211    0.087365313   -0.221204167
 602   Q   :    0.027030699    0.329014618    0.018813442
 603   Q   :    0.133207827   -0.167418942    0.207940311
 604   Q   :   -0.157901499   -0.155976682   -0.234258049
 605   Q   :   -0.125328932   -0.130956190    0.249641905
 606   Q   :    0.151765070    0.246987473    0.001086330
 607   Q   :   -0.034181673   -0.117543828   -0.242757721
 608   Q   :   -0.212255716   -0.155736702   -0.059632538
 609   Q   :    0.080277060    0.251313455   -0.088196632
 610   Q   :    0.134364398   -0.101677097    0.152371027
 611   Q   :    0.080243297    0.251174223   -0.050930904
 612   Q   :    0.126086993   -0.206887324    0.097742257
 613   Q   :   -0.207589409   -0.039502043   -0.047251841
 614   Q   :   -0.167231289   -0.062107673   -0.205099115
 615   Q   :   -0.037629874    0.078558140    0.234549809
 616   Q   :    0.210152472   -0.003275228   -0.038830633
 617   Q   :    0.083196043    0.284508534   -0.093614574
 618   Q   :   -0.261550254   -0.103275375   -0.053374770
 619   Q   :    0.176829823   -0.178392585    0.140739617
 620   Q   :    0.090044834   -0.170854107   -0.194544323
 621   Q   :   -0.066373026   -0.045079505    0.276065987
 622   Q   :   -0.024974450    0.212903163   -0.074198650
 623   Q   :   -0.148596336   -0.075591762   -0.209008979
 624   Q   :    0.205919549   -0.131235753    0.109977931
 625   Q   :   -0.051927198    0.208190607    0.108169004
 626   Q   :   -0.211421454    0.166362303    0.074128112
 627   Q   :    0.185072541    0.020855760   -0.232887727
 628   Q   :    0.024002728   -0.179044626    0.150563976
 629   Q   :    0.101571374   -0.167414298   -0.192807748
 630   Q   :   -0.281866628   -0.001575442    0.119736483
 631   Q   :    0.175149828    0.162371305    0.067572690
 632   Q   :   -0.218583081    0.086775186   -0.163053377
 633   Q   :    0.205337272   -0.222774633   -0.080814562
 634   Q   :    0.021506937    0.138150458    0.240397258
 635   Q   :   -0.285698432    0.067479544    0.050049601
 636   Q   :    0.079191149   -0.158905970   -0.260702451
 637   Q   :    0.212698477    0.091922035    0.225667050
 638   Q   :   -0.092918463    0.089606971   -0.234075880
 639   Q   :   -0.016635495    0.090602056    0.249788948
 640   Q   :    0.108415900   -0.182796461   -0.011155626
 641   Q   :   -0.032272290    0.278301988    0.047364194
 642   Q   :    0.206402526   -0.156761195    0.142287682
 643   Q   :   -0.158653879   -0.125023665   -0.192466447
 644   Q   :    0.082691984    0.123898953    0.250441237
 645   Q   :    0.185362351   -0.039841828   -0.199143832
 646   Q   :   -0.272167515   -0.093603531   -0.053481510
 647   Q   :   -0.245381446   -0.083896412   -0.061737129
 648   Q   :    0.219495018   -0.096688062   -0.172173694
 649   Q   :    0.035436827    0.182164122    0.230859591
 650   Q   :   -0.103594250    0.115291767    0.250276541
 651   Q   :   -0.086017988    0.045270310   -0.266065974
 652   Q   :    0.187123549   -0.156973433    0.019158997
 653   Q   :    0.129900250    0.158387534   -0.196278323
 654   Q   :   -0.164916202    0.111651957    0.215164411
 655   Q   :    0.033045197   -0.274585169   -0.013889740
 656   Q   :   -0.025078899    0.238679246    0.072667275
 657   Q   :   -0.168489814   -0.216133509   -0.014160096
 658   Q   :    0.197009434   -0.031128589   -0.055144032

Difference to translation invariance:
           :   -0.0004345607    0.0001266800    0.0005431604

Difference to rotation invariance:
           :    0.0147462360   -0.0184509627    0.0094998181

Norm of the cartesian gradient     ...    6.4837130606
RMS gradient                       ...    0.1459318918
MAX gradient                       ...    0.3290146184

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

Total SCF gradient time            ...      175.572 sec

One electron gradient       ....      23.276 sec  ( 13.3%)
RI-J Coulomb gradient       ....       9.205 sec  (  5.2%)
COSX gradient               ....     108.045 sec  ( 61.5%)
XC gradient                 ....      14.176 sec  (  8.1%)

Maximum memory used throughout the entire SCFGRAD-calculation: 728.3 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                                         ... final062.orca.gbw
Electron density                                ... final062.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.436147, 20.656761 22.165704)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.36606       1.31076      -1.56228
Nuclear contribution   :     -1.32016     -15.42933      10.88819
                        -----------------------------------------
Total Dipole Moment    :     -0.95410     -14.11856       9.32592
                        -----------------------------------------
Magnitude (a.u.)       :     16.94747
Magnitude (Debye)      :     43.07705



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002325     0.001550     0.001432 
Rotational constants in MHz :    69.697047    46.468048    42.944095 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     4.992428     4.606188    15.526606 
x,y,z [Debye]:    12.689744    11.707998    39.465497 

 

Timings for individual modules:

Sum of individual times         ...      784.549 sec (=  13.076 min)
GTO integral calculation        ...       12.716 sec (=   0.212 min)   1.6 %
SCF iterations                  ...      592.283 sec (=   9.871 min)  75.5 %
SCF Gradient evaluation         ...      179.550 sec (=   2.993 min)  22.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 12 seconds 789 msec
