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

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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 = final084.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  11.36  9  10.04  #1
| 28>   H  10.6  8.21  10.26  #2
| 29>   H  12.26  8.86  10.58  #3
| 30>   C  10.9  10.48  10.19  #4
| 31>   H  11.73  11.07  9.82  #5
| 32>   H  10.09  10.63  9.46  #6
| 33>   C  10.51  10.97  11.57  #7
| 34>   H  10.78  10.3  12.43  #8
| 35>   H  9.45  10.85  11.62  #9
| 36>   C  10.82  12.45  11.74  #10
| 37>   H  10.14  12.98  11  #11
| 38>   H  11.8  12.72  11.46  #12
| 39>   O  10.49  12.95  13.06  #13
| 40>   H  10.98  13.79  13.14  #14
| 41>   O  11.6  8.84  8.66  #15
| 42>   H  11.78  7.92  8.57  #16
| 43>   O  12.41  15.4  12.39  #17
| 44>   H  13.24  15.8  12.6  #18
| 45>   H  12.6  14.74  11.73  #19
| 46>   O  13.72  11.43  12.39  #20
| 47>   H  13.86  12.17  12.99  #21
| 48>   H  14.62  11.2  12.02  #22
| 49>   O  8.02  10.84  7  #23
| 50>   H  8.97  10.52  6.89  #24
| 51>   H  8.09  11.8  7.13  #25
| 52>   O  7.36  8.98  11.96  #26
| 53>   H  7.05  9.79  12.39  #27
| 54>   H  7.6  8.37  12.66  #28
| 55>   O  8.5  12.23  14.76  #29
| 56>   H  8.81  11.51  15.32  #30
| 57>   H  9.19  12.34  14.04  #31
| 58>   O  6.3  10.35  4.99  #32
| 59>   H  6.53  9.77  4.28  #33
| 60>   H  7.03  10.43  5.64  #34
| 61>   O  8.78  15.53  10.27  #35
| 62>   H  9.6  15.19  9.86  #36
| 63>   H  8.29  14.87  10.75  #37
| 64>   O  7.3  13.55  10.65  #38
| 65>   H  6.54  13.61  9.93  #39
| 66>   H  7.02  12.72  11.08  #40
| 67>   O  10.22  5.59  12.44  #41
| 68>   H  11.14  5.91  12.55  #42
| 69>   H  10  5.57  11.48  #43
| 70>   O  4.77  7.81  11.19  #44
| 71>   H  5.68  8.21  11.39  #45
| 72>   H  4.45  8.19  10.33  #46
| 73>   O  15.35  16.52  13.45  #47
| 74>   H  16.28  16.19  13.4  #48
| 75>   H  15.11  16.02  14.29  #49
| 76>   O  9.54  10.11  16.74  #50
| 77>   H  10.18  10.55  17.33  #51
| 78>   H  9.96  9.54  16.08  #52
| 79>   O  14.04  12.55  15.23  #53
| 80>   H  13.47  12.05  15.83  #54
| 81>   H  14.95  12.21  15.22  #55
| 82>   O  7.23  11.49  17.91  #56
| 83>   H  7.7  11  17.18  #57
| 84>   H  7.97  11.77  18.46  #58
| 85>   O  8.75  13.48  6.8  #59
| 86>   H  8.03  14.07  6.84  #60
| 87>   H  8.89  13.31  5.87  #61
| 88>   O  11.26  15.62  15.16  #62
| 89>   H  12.17  15.36  15.03  #63
| 90>   H  11.1  15.87  14.26  #64
| 91>   O  6.54  11.45  12.76  #65
| 92>   H  7.18  12.03  13.27  #66
| 93>   H  5.73  11.49  13.29  #67
| 94>   O  12.87  14.18  9.81  #68
| 95>   H  13.59  13.53  9.66  #69
| 96>   H  12.23  13.97  9.14  #70
| 97>   O  13.06  8.97  13.75  #71
| 98>   H  13.16  9.81  13.27  #72
| 99>   H  13.82  8.9  14.34  #73
|100>   O  12.15  17.28  10.28  #74
|101>   H  12.31  16.58  10.97  #75
|102>   H  12.71  18.07  10.51  #76
|103>   O  10.54  8.18  15.22  #77
|104>   H  11.23  8.55  14.64  #78
|105>   H  10.57  7.24  15.2  #79
|106>   O  7  9.1  9.05  #80
|107>   H  7.41  9  9.93  #81
|108>   H  7.56  9.78  8.61  #82
|109>   O  15.32  12.69  9.29  #83
|110>   H  16.06  13.28  9.06  #84
|111>   H  15.7  12  9.94  #85
|112>   O  12.2  6.16  8.25  #86
|113>   H  11.92  6.24  7.36  #87
|114>   H  11.47  5.73  8.7  #88
|115>   O  10.56  17.69  13.06  #89
|116>   H  9.72  17.84  12.68  #90
|117>   H  11.18  17.6  12.29  #91
|118>   O  8.34  12.47  4.13  #92
|119>   H  7.63  13.02  3.77  #93
|120>   H  7.93  11.75  4.62  #94
|121>   O  7.46  14.93  14.97  #95
|122>   H  7.6  15.41  15.75  #96
|123>   H  8.09  14.29  14.92  #97
|124>   O  8.15  7.12  13.63  #98
|125>   H  8.81  6.61  13.18  #99
|126>   H  8.59  7.65  14.28  #100
|127>   O  9.88  5.42  9.6  #101
|128>   H  9.93  4.47  9.37  #102
|129>   H  9.19  5.88  9.05  #103
|130>   O  16.6  11.25  11.47  #104
|131>   H  17.13  11.74  12.13  #105
|132>   H  16.61  10.3  11.77  #106
|133>   O  8.87  9.07  4.51  #107
|134>   H  9.59  9.28  5.09  #108
|135>   H  9.08  9.28  3.6  #109
|136>   O  10.93  10.28  6.58  #110
|137>   H  11.4  11.12  6.66  #111
|138>   H  11.4  9.79  7.32  #112
|139>   Q  0.6645  19.95$  12.17$  10.17$
|140>   Q  0.6645  19.7$  12.59$  11.6$
|141>   Q  -1.3290  20.18$  12.52$  10.9$
|142>   Q  0.6645  4.39$  13.68$  8.88$
|143>   Q  0.6645  5.25$  13.54$  7.59$
|144>   Q  -1.3290  4.97$  13.34$  8.4$
|145>   Q  0.6645  18.9$  6.37$  7.06$
|146>   Q  0.6645  18.4$  6.87$  8.44$
|147>   Q  -1.3290  18.77$  6.33$  7.89$
|148>   Q  0.6645  13.91$  16.43$  3.74$
|149>   Q  0.6645  13.25$  17.84$  3.79$
|150>   Q  -1.3290  13.82$  17.24$  3.55$
|151>   Q  0.6645  16.38$  10.11$  18.56$
|152>   Q  0.6645  15.33$  9.22$  18.13$
|153>   Q  -1.3290  15.62$  9.92$  18.33$
|154>   Q  0.6645  18.08$  11.22$  9.89$
|155>   Q  0.6645  19.08$  10.57$  8.86$
|156>   Q  -1.3290  18.54$  11.17$  9.16$
|157>   Q  0.6645  15.87$  4.34$  15.7$
|158>   Q  0.6645  16.43$  4.98$  16.96$
|159>   Q  -1.3290  15.94$  4.48$  16.54$
|160>   Q  0.6645  10.32$  14.92$  20.43$
|161>   Q  0.6645  10.34$  16.37$  19.99$
|162>   Q  -1.3290  10.01$  15.6$  20.07$
|163>   Q  0.6645  12.23$  1.09$  6.44$
|164>   Q  0.6645  11.51$  -0.26$  6.83$
|165>   Q  -1.3290  11.77$  0.38$  6.34$
|166>   Q  0.6645  8.64$  6.88$  2$
|167>   Q  0.6645  10.15$  6.74$  1.73$
|168>   Q  -1.3290  9.38$  7.05$  1.59$
|169>   Q  0.6645  11.94$  13.6$  6.76$
|170>   Q  0.6645  10.71$  13.36$  7.55$
|171>   Q  -1.3290  11.52$  13.22$  7.31$
|172>   Q  0.6645  6.26$  2.97$  16.37$
|173>   Q  0.6645  6.12$  4.48$  16.71$
|174>   Q  -1.3290  5.85$  3.71$  16.6$
|175>   Q  0.6645  13.46$  11.44$  4.57$
|176>   Q  0.6645  12.38$  12.48$  4.9$
|177>   Q  -1.3290  12.69$  11.75$  4.59$
|178>   Q  0.6645  8.75$  2.85$  7.43$
|179>   Q  0.6645  9.94$  3$  6.67$
|180>   Q  -1.3290  9.51$  2.67$  7.25$
|181>   Q  0.6645  14.01$  3.92$  17.55$
|182>   Q  0.6645  12.61$  3.57$  18.28$
|183>   Q  -1.3290  13.47$  3.53$  18.12$
|184>   Q  0.6645  17.58$  11.78$  2.95$
|185>   Q  0.6645  18.33$  11.91$  1.68$
|186>   Q  -1.3290  17.7$  11.67$  2.15$
|187>   Q  0.6645  13.39$  15.83$  19.42$
|188>   Q  0.6645  12.76$  14.86$  18.49$
|189>   Q  -1.3290  13.42$  15.17$  18.89$
|190>   Q  0.6645  16.74$  3.01$  4.7$
|191>   Q  0.6645  17.8$  1.86$  4.35$
|192>   Q  -1.3290  17.05$  2.29$  4.32$
|193>   Q  0.6645  8.81$  8.63$  17.84$
|194>   Q  0.6645  8.39$  7.72$  18.89$
|195>   Q  -1.3290  8.61$  7.91$  18.15$
|196>   Q  0.6645  5.47$  14.04$  3.05$
|197>   Q  0.6645  5.52$  12.55$  3.34$
|198>   Q  -1.3290  5.64$  13.36$  3.52$
|199>   Q  0.6645  7.02$  16.48$  20.79$
|200>   Q  0.6645  8.09$  15.83$  19.97$
|201>   Q  -1.3290  7.3$  15.92$  20.22$
|202>   Q  0.6645  16.71$  3.77$  7.4$
|203>   Q  0.6645  17.81$  4.61$  7.98$
|204>   Q  -1.3290  17.4$  3.9$  7.85$
|205>   Q  0.6645  7.56$  7.61$  7.81$
|206>   Q  0.6645  7.32$  6.32$  6.95$
|207>   Q  -1.3290  7.74$  6.93$  7.31$
|208>   Q  0.6645  5.55$  17.63$  9.46$
|209>   Q  0.6645  6.58$  17.97$  8.36$
|210>   Q  -1.3290  5.82$  17.98$  8.75$
|211>   Q  0.6645  16.7$  15.39$  4.7$
|212>   Q  0.6645  18.11$  15.93$  4.75$
|213>   Q  -1.3290  17.44$  15.56$  4.4$
|214>   Q  0.6645  17.88$  13.08$  8$
|215>   Q  0.6645  16.87$  13.85$  7.04$
|216>   Q  -1.3290  17.52$  13.78$  7.62$
|217>   Q  0.6645  18.18$  15.57$  11.99$
|218>   Q  0.6645  18.99$  15.53$  13.35$
|219>   Q  -1.3290  18.31$  15.56$  12.86$
|220>   Q  0.6645  7.2$  6.46$  15.48$
|221>   Q  0.6645  7.46$  6.57$  17$
|222>   Q  -1.3290  7.23$  6.19$  16.3$
|223>   Q  0.6645  10.21$  2.33$  8.87$
|224>   Q  0.6645  9.66$  2.43$  10.4$
|225>   Q  -1.3290  10.21$  2.55$  9.73$
|226>   Q  0.6645  1.87$  6.06$  15.12$
|227>   Q  0.6645  3$  7.05$  15.05$
|228>   Q  -1.3290  2.6$  6.38$  15.37$
|229>   Q  0.6645  19.55$  7.67$  12.47$
|230>   Q  0.6645  20.83$  8.57$  12.49$
|231>   Q  -1.3290  19.99$  8.37$  12.34$
|232>   Q  0.6645  6.16$  8.25$  2.35$
|233>   Q  0.6645  6.05$  9.22$  1.35$
|234>   Q  -1.3290  5.91$  8.96$  2.09$
|235>   Q  0.6645  13.25$  14.4$  1.76$
|236>   Q  0.6645  13.86$  13.08$  2.43$
|237>   Q  -1.3290  13.42$  13.83$  2.39$
|238>   Q  0.6645  11.99$  6.93$  18.41$
|239>   Q  0.6645  10.46$  6.99$  18.36$
|240>   Q  -1.3290  11.22$  6.66$  18.23$
|241>   Q  0.6645  5.48$  10.03$  8.87$
|242>   Q  0.6645  4.84$  11.39$  9.13$
|243>   Q  -1.3290  4.84$  10.53$  9.03$
|244>   Q  0.6645  7.79$  7.05$  4.06$
|245>   Q  0.6645  6.76$  6.13$  3.67$
|246>   Q  -1.3290  7.24$  6.77$  3.52$
|247>   Q  0.6645  19.01$  10.87$  5.38$
|248>   Q  0.6645  18.18$  9.85$  4.68$
|249>   Q  -1.3290  18.3$  10.53$  5.12$
|250>   Q  0.6645  18.2$  18.9$  10.71$
|251>   Q  0.6645  18.19$  17.56$  10.05$
|252>   Q  -1.3290  18.54$  18.21$  10.42$
|253>   Q  0.6645  17.61$  15.48$  9.27$
|254>   Q  0.6645  16.19$  15.97$  9.59$
|255>   Q  -1.3290  17$  15.71$  9.79$
|256>   Q  0.6645  10.54$  1.82$  2.14$
|257>   Q  0.6645  9.3$  2.74$  2.39$
|258>   Q  -1.3290  9.98$  2.44$  1.98$
|259>   Q  0.6645  1.65$  9.62$  15.35$
|260>   Q  0.6645  2.9$  9.88$  14.66$
|261>   Q  -1.3290  2.35$  10.04$  15.26$
|262>   Q  0.6645  6.66$  17.36$  16.73$
|263>   Q  0.6645  6.95$  16.56$  18.17$
|264>   Q  -1.3290  7.1$  16.93$  17.34$
|265>   Q  0.6645  13.11$  2.31$  11.68$
|266>   Q  0.6645  12.02$  2.48$  10.53$
|267>   Q  -1.3290  12.81$  2.3$  10.88$
|268>   Q  0.6645  12.82$  19.84$  11.72$
|269>   Q  0.6645  14.18$  19.28$  12.27$
|270>   Q  -1.3290  13.52$  19.35$  11.71$
|271>   Q  0.6645  13.97$  10.68$  21$
|272>   Q  0.6645  12.82$  9.72$  21.46$
|273>   Q  -1.3290  13.62$  9.93$  21.18$
|274>   Q  0.6645  2.71$  15.01$  10.11$
|275>   Q  0.6645  2.05$  13.74$  10.11$
|276>   Q  -1.3290  2.63$  14.27$  9.83$
|277>   Q  0.6645  9.86$  3.69$  17.82$
|278>   Q  0.6645  10.62$  4.75$  18.76$
|279>   Q  -1.3290  10.42$  3.97$  18.41$
|280>   Q  0.6645  15.8$  5.91$  2.84$
|281>   Q  0.6645  15.1$  7.31$  3.04$
|282>   Q  -1.3290  15.66$  6.66$  3.17$
|283>   Q  0.6645  2.05$  9.83$  5.52$
|284>   Q  0.6645  1.12$  8.85$  4.88$
|285>   Q  -1.3290  1.3$  9.55$  5.28$
|286>   Q  0.6645  17.51$  7.96$  3.14$
|287>   Q  0.6645  17.37$  9.32$  2.53$
|288>   Q  -1.3290  17.78$  8.68$  2.88$
|289>   Q  0.6645  14.42$  12.96$  20.08$
|290>   Q  0.6645  14.5$  12.62$  21.75$
|291>   Q  -1.3290  14.14$  12.72$  20.9$
|292>   Q  0.6645  15.54$  6.85$  14.46$
|293>   Q  0.6645  16.21$  8.23$  14.28$
|294>   Q  -1.3290  15.64$  7.67$  14.59$
|295>   Q  0.6645  15.54$  5$  5.99$
|296>   Q  0.6645  14.82$  3.7$  5.97$
|297>   Q  -1.3290  15.48$  4.22$  5.82$
|298>   Q  0.6645  6.34$  14.28$  16.62$
|299>   Q  0.6645  6.42$  13.3$  17.69$
|300>   Q  -1.3290  6$  13.8$  17.16$
|301>   Q  0.6645  6.96$  4.32$  5.17$
|302>   Q  0.6645  5.56$  4.8$  5.64$
|303>   Q  -1.3290  6.44$  4.78$  5.64$
|304>   Q  0.6645  13.51$  8.19$  19.94$
|305>   Q  0.6645  14.14$  7.19$  18.88$
|306>   Q  -1.3290  13.54$  7.52$  19.41$
|307>   Q  0.6645  5.83$  3.67$  11.07$
|308>   Q  0.6645  5.12$  2.22$  10.84$
|309>   Q  -1.3290  5.76$  2.83$  10.85$
|310>   Q  0.6645  11.27$  4.4$  15.54$
|311>   Q  0.6645  11.55$  5.73$  16.45$
|312>   Q  -1.3290  11.49$  5.22$  15.75$
|313>   Q  0.6645  17.32$  5.24$  11.24$
|314>   Q  0.6645  17.17$  6.8$  11.02$
|315>   Q  -1.3290  17.2$  6.07$  11.44$
|316>   Q  0.6645  8.75$  18.61$  17.02$
|317>   Q  0.6645  10.28$  18.37$  17.42$
|318>   Q  -1.3290  9.56$  18.82$  17.26$
|319>   Q  0.6645  4.76$  18.2$  16.13$
|320>   Q  0.6645  4.13$  17.31$  15.08$
|321>   Q  -1.3290  4.77$  17.59$  15.53$
|322>   Q  0.6645  14.54$  2.86$  13.61$
|323>   Q  0.6645  14.17$  1.38$  13.49$
|324>   Q  -1.3290  14.03$  2.21$  13.45$
|325>   Q  0.6645  4.22$  8.03$  5.96$
|326>   Q  0.6645  3.84$  7.64$  7.33$
|327>   Q  -1.3290  4.06$  7.49$  6.54$
|328>   Q  0.6645  10.78$  19.03$  14.2$
|329>   Q  0.6645  10.31$  19.83$  15.5$
|330>   Q  -1.3290  10.64$  19.73$  14.72$
|331>   Q  0.6645  7.55$  0.98$  16.29$
|332>   Q  0.6645  7.53$  1.28$  14.86$
|333>   Q  -1.3290  7.21$  1.33$  15.66$
|334>   Q  0.6645  5.43$  5.94$  11.8$
|335>   Q  0.6645  5.35$  4.82$  12.85$
|336>   Q  -1.3290  5.44$  5.16$  12.07$
|337>   Q  0.6645  3.8$  14.78$  12.96$
|338>   Q  0.6645  2.49$  14.05$  12.48$
|339>   Q  -1.3290  2.97$  14.72$  12.72$
|340>   Q  0.6645  12.96$  7.83$  2.19$
|341>   Q  0.6645  13.03$  8.52$  3.68$
|342>   Q  -1.3290  13.25$  8.37$  2.84$
|343>   Q  0.6645  7.27$  3.26$  3.25$
|344>   Q  0.6645  8.14$  2.29$  4.18$
|345>   Q  -1.3290  7.94$  3.05$  3.76$
|346>   Q  0.6645  7.29$  20.61$  12.88$
|347>   Q  0.6645  8.65$  20.21$  13.64$
|348>   Q  -1.3290  8$  20.69$  13.36$
|349>   Q  0.6645  4.26$  8.04$  13.05$
|350>   Q  0.6645  4.82$  8.47$  14.38$
|351>   Q  -1.3290  4.23$  8.2$  13.87$
|352>   Q  0.6645  1.2$  8.83$  11.52$
|353>   Q  0.6645  1.02$  7.22$  11.71$
|354>   Q  -1.3290  0.98$  8.05$  11.94$
|355>   Q  0.6645  16.93$  3.4$  2.23$
|356>   Q  0.6645  15.5$  3.49$  1.69$
|357>   Q  -1.3290  16.21$  3.81$  2.06$
|358>   Q  0.6645  4.13$  17.54$  11.33$
|359>   Q  0.6645  5.28$  16.55$  11.62$
|360>   Q  -1.3290  4.66$  16.9$  11.16$
|361>   Q  0.6645  13.48$  4.91$  8.86$
|362>   Q  0.6645  13.45$  3.46$  9.37$
|363>   Q  -1.3290  13.68$  4.11$  8.85$
|364>   Q  0.6645  11.4$  14.96$  4.92$
|365>   Q  0.6645  12.55$  14.39$  4.2$
|366>   Q  -1.3290  12.02$  14.44$  4.82$
|367>   Q  0.6645  4.56$  10.46$  5.91$
|368>   Q  0.6645  3.84$  10.17$  7.3$
|369>   Q  -1.3290  3.89$  10.31$  6.45$
|370>   Q  0.6645  8.13$  16.46$  6.04$
|371>   Q  0.6645  7.61$  15.55$  4.99$
|372>   Q  -1.3290  8.04$  16.2$  5.27$
|373>   Q  0.6645  15.21$  6.8$  4.91$
|374>   Q  0.6645  14.37$  7.26$  6.08$
|375>   Q  -1.3290  15.08$  7$  5.69$
|376>   Q  0.6645  19.05$  6.47$  4.43$
|377>   Q  0.6645  20.14$  7.35$  5$
|378>   Q  -1.3290  19.37$  7.01$  4.98$
|379>   Q  0.6645  9.81$  16.62$  5.11$
|380>   Q  0.6645  10.94$  17.48$  5.11$
|381>   Q  -1.3290  10.59$  16.79$  5.31$
|382>   Q  0.6645  17.18$  13.65$  17.3$
|383>   Q  0.6645  18.59$  13.94$  16.81$
|384>   Q  -1.3290  17.89$  13.47$  16.95$
|385>   Q  0.6645  9.63$  6.85$  6.2$
|386>   Q  0.6645  10.56$  5.68$  5.8$
|387>   Q  -1.3290  10.37$  6.47$  6.02$
|388>   Q  0.6645  8.44$  3.2$  15.72$
|389>   Q  0.6645  8.51$  4.59$  16.29$
|390>   Q  -1.3290  8.64$  3.75$  16.28$
|391>   Q  0.6645  7.05$  20.64$  6.24$
|392>   Q  0.6645  7.43$  19.51$  5.27$
|393>   Q  -1.3290  7.54$  20.04$  5.92$
|394>   Q  0.6645  11.86$  19.19$  7.48$
|395>   Q  0.6645  13.42$  19.17$  7.92$
|396>   Q  -1.3290  12.71$  19.31$  7.42$
|397>   Q  0.6645  20.85$  9.07$  10.16$
|398>   Q  0.6645  21.03$  8.95$  8.63$
|399>   Q  -1.3290  20.64$  9.19$  9.36$
|400>   Q  0.6645  13.87$  14.21$  15.63$
|401>   Q  0.6645  14.11$  15.25$  16.64$
|402>   Q  -1.3290  14.04$  14.99$  15.87$
|403>   Q  0.6645  18.9$  8.18$  15.85$
|404>   Q  0.6645  19.03$  7.03$  16.7$
|405>   Q  -1.3290  19.2$  7.42$  16.03$
|406>   Q  0.6645  7.24$  17.6$  3.92$
|407>   Q  0.6645  6.04$  18.05$  4.71$
|408>   Q  -1.3290  6.61$  18.11$  4.12$
|409>   Q  0.6645  14.74$  18.22$  8.98$
|410>   Q  0.6645  14.57$  19.42$  9.95$
|411>   Q  -1.3290  14.77$  19.04$  9.23$
|412>   Q  0.6645  5.34$  12.53$  15.77$
|413>   Q  0.6645  4.11$  11.79$  15.49$
|414>   Q  -1.3290  4.92$  11.95$  15.38$
|415>   Q  0.6645  14.2$  16.96$  5.75$
|416>   Q  0.6645  12.86$  16.22$  5.68$
|417>   Q  -1.3290  13.66$  16.36$  5.94$
|418>   Q  0.6645  10.58$  11.75$  19.66$
|419>   Q  0.6645  10.8$  12.51$  18.47$
|420>   Q  -1.3290  10.55$  11.85$  18.84$
|421>   Q  0.6645  13.88$  11.25$  17.7$
|422>   Q  0.6645  12.31$  11.09$  18.1$
|423>   Q  -1.3290  13.01$  11.2$  17.58$
|424>   Q  0.6645  14.46$  19.45$  6.23$
|425>   Q  0.6645  15.23$  19.38$  4.89$
|426>   Q  -1.3290  15.01$  19.13$  5.67$
|427>   Q  0.6645  17.67$  3.17$  10$
|428>   Q  0.6645  18.31$  3.14$  11.25$
|429>   Q  -1.3290  17.65$  3.17$  10.8$
|430>   Q  0.6645  11.61$  7.69$  5.31$
|431>   Q  0.6645  12.27$  8.96$  5.73$
|432>   Q  -1.3290  12.3$  8.18$  5.44$
|433>   Q  0.6645  15.01$  7.39$  16.67$
|434>   Q  0.6645  16.15$  7.04$  17.69$
|435>   Q  -1.3290  15.36$  7.25$  17.46$
|436>   Q  0.6645  3$  6.84$  9.16$
|437>   Q  0.6645  2.3$  8.21$  8.66$
|438>   Q  -1.3290  2.98$  7.68$  8.94$
|439>   Q  0.6645  8.42$  17.53$  10.71$
|440>   Q  0.6645  7.52$  18.01$  11.92$
|441>   Q  -1.3290  8.19$  18.04$  11.37$
|442>   Q  0.6645  3.46$  3.8$  10.14$
|443>   Q  0.6645  3.85$  5.1$  10.95$
|444>   Q  -1.3290  3.37$  4.6$  10.44$
|445>   Q  0.6645  3.59$  4.87$  14.53$
|446>   Q  0.6645  4.75$  3.87$  15.05$
|447>   Q  -1.3290  4.15$  4.22$  14.48$
|448>   Q  0.6645  5.31$  18.38$  12.59$
|449>   Q  0.6645  6.06$  18.32$  13.93$
|450>   Q  -1.3290  5.99$  18.36$  13.1$
|451>   Q  0.6645  6.44$  3.92$  7.44$
|452>   Q  0.6645  6.16$  3.12$  8.84$
|453>   Q  -1.3290  6.46$  3.24$  8.03$
|454>   Q  0.6645  19.04$  6.34$  14.45$
|455>   Q  0.6645  18.15$  6.25$  13.17$
|456>   Q  -1.3290  18.84$  6.11$  13.67$
|457>   Q  0.6645  15.46$  0.88$  14.74$
|458>   Q  0.6645  15.49$  -0.37$  13.65$
|459>   Q  -1.3290  15.79$  0.34$  14.08$
|460>   Q  0.6645  17.53$  9.49$  6.72$
|461>   Q  0.6645  16.33$  8.73$  6.57$
|462>   Q  -1.3290  16.86$  9.13$  7.02$
|463>   Q  0.6645  11.29$  21.45$  12.5$
|464>   Q  0.6645  11.66$  22.42$  11.34$
|465>   Q  -1.3290  11.51$  21.67$  11.73$
|466>   Q  0.6645  4.7$  18.36$  6.99$
|467>   Q  0.6645  3.62$  18.88$  6.08$
|468>   Q  -1.3290  4.31$  18.45$  6.26$
|469>   Q  0.6645  1.62$  11.64$  11.56$
|470>   Q  0.6645  0.28$  12.37$  11.49$
|471>   Q  -1.3290  1.12$  12.3$  11.67$
|472>   Q  0.6645  15.72$  18.35$  13.45$
|473>   Q  0.6645  16.48$  19.61$  12.76$
|474>   Q  -1.3290  15.93$  19.18$  13.29$
|475>   Q  0.6645  15.14$  10.16$  7.48$
|476>   Q  0.6645  14.7$  11.51$  7.92$
|477>   Q  -1.3290  14.65$  10.83$  7.44$
|478>   Q  0.6645  6.21$  20.22$  15.97$
|479>   Q  0.6645  7.27$  19.87$  14.99$
|480>   Q  -1.3290  6.9$  19.83$  15.72$
|481>   Q  0.6645  5.75$  13.95$  5.54$
|482>   Q  0.6645  5.32$  15.24$  6.26$
|483>   Q  -1.3290  5.81$  14.55$  6.1$
|484>   Q  0.6645  2.71$  9.48$  10.43$
|485>   Q  0.6645  1.57$  10.44$  9.97$
|486>   Q  -1.3290  2.01$  9.97$  10.51$
|487>   Q  0.6645  4.9$  9.51$  18.87$
|488>   Q  0.6645  5.86$  10.72$  18.8$
|489>   Q  -1.3290  5.29$  10.19$  19.18$
|490>   Q  0.6645  6.14$  14.81$  13.71$
|491>   Q  0.6645  6.18$  14.26$  12.32$
|492>   Q  -1.3290  5.81$  14.63$  12.97$
|493>   Q  0.6645  9.32$  4.03$  13.4$
|494>   Q  0.6645  8.67$  2.75$  13.01$
|495>   Q  -1.3290  9.07$  3.26$  13.53$
|496>   Q  0.6645  10.63$  8.71$  0.58$
|497>   Q  0.6645  11.13$  10$  1.13$
|498>   Q  -1.3290  11.16$  9.34$  0.63$
|499>   Q  0.6645  11.28$  12.73$  22.4$
|500>   Q  0.6645  12.32$  12.96$  21.24$
|501>   Q  -1.3290  11.58$  13.06$  21.64$
|502>   Q  0.6645  17.97$  13.5$  13.2$
|503>   Q  0.6645  18.92$  12.39$  13.75$
|504>   Q  -1.3290  18.24$  12.73$  13.34$
|505>   Q  0.6645  19.4$  4.09$  4.95$
|506>   Q  0.6645  19.04$  3.53$  6.35$
|507>   Q  -1.3290  19.52$  3.63$  5.65$
|508>   Q  0.6645  7.34$  21.2$  9.21$
|509>   Q  0.6645  6.16$  20.17$  8.96$
|510>   Q  -1.3290  6.51$  20.93$  9.09$
|511>   Q  0.6645  7.29$  1.71$  11.72$
|512>   Q  0.6645  8.38$  0.75$  12.06$
|513>   Q  -1.3290  8.08$  1.48$  11.82$
|514>   Q  0.6645  12.55$  0.62$  3.42$
|515>   Q  0.6645  13.45$  0.94$  4.51$
|516>   Q  -1.3290  13.24$  0.92$  3.73$
|517>   Q  0.6645  7.26$  12.34$  20.65$
|518>   Q  0.6645  7.76$  10.98$  21.11$
|519>   Q  -1.3290  7.83$  11.8$  20.92$
|520>   Q  0.6645  5.75$  21.52$  10.75$
|521>   Q  0.6645  5.27$  20.61$  11.87$
|522>   Q  -1.3290  5.59$  21.3$  11.55$
|523>   Q  0.6645  12.46$  20.81$  14.34$
|524>   Q  0.6645  13.75$  21.4$  15.08$
|525>   Q  -1.3290  13.26$  21.14$  14.43$
|526>   Q  0.6645  9.75$  0.87$  5.43$
|527>   Q  0.6645  8.61$  -0.03$  4.75$
|528>   Q  -1.3290  9.25$  0.56$  4.79$
|529>   Q  0.6645  13.88$  4.45$  4.35$
|530>   Q  0.6645  13.31$  3.73$  3.09$
|531>   Q  -1.3290  13.34$  4.31$  3.69$
|532>   Q  0.6645  16.04$  1.69$  10.65$
|533>   Q  0.6645  14.9$  0.77$  10.32$
|534>   Q  -1.3290  15.7$  0.94$  10.47$
|535>   Q  0.6645  12.65$  4.19$  -0.04$
|536>   Q  0.6645  11.51$  3.85$  0.85$
|537>   Q  -1.3290  12.03$  3.7$  0.21$
|538>   Q  0.6645  2.17$  16.16$  14.24$
|539>   Q  0.6645  1.86$  17.51$  14.71$
|540>   Q  -1.3290  2.14$  16.75$  14.82$
|541>   Q  0.6645  11.98$  20.46$  17.89$
|542>   Q  0.6645  12.81$  19.18$  17.62$
|543>   Q  -1.3290  12.67$  19.96$  17.88$
|544>   Q  0.6645  15.76$  4.96$  12.68$
|545>   Q  0.6645  14.42$  5.42$  13.35$
|546>   Q  -1.3290  15.18$  5.04$  13.32$
|547>   Q  0.6645  15.09$  11.21$  5.71$
|548>   Q  0.6645  16.32$  11.15$  5$
|549>   Q  -1.3290  15.58$  11.41$  5.1$
|550>   Q  0.6645  17.17$  12.19$  15.87$
|551>   Q  0.6645  16.25$  10.99$  16.21$
|552>   Q  -1.3290  16.66$  11.5$  15.7$
|553>   Q  0.6645  9.95$  20.16$  8.37$
|554>   Q  0.6645  9.37$  20.24$  7.08$
|555>   Q  -1.3290  9.96$  20.01$  7.59$
|556>   Q  0.6645  11.39$  11.5$  2.79$
|557>   Q  0.6645  9.98$  12.18$  3.12$
|558>   Q  -1.3290  10.6$  11.85$  2.6$
|559>   Q  0.6645  10.11$  20.56$  10.45$
|560>   Q  0.6645  8.7$  19.96$  10.49$
|561>   Q  -1.3290  9.31$  20.42$  10.17$
|562>   Q  0.6645  2.2$  12.13$  8.46$
|563>   Q  0.6645  0.68$  12.05$  8.19$
|564>   Q  -1.3290  1.45$  11.77$  8.43$
|565>   Q  0.6645  3.17$  9$  17.27$
|566>   Q  0.6645  3.8$  7.74$  17.08$
|567>   Q  -1.3290  3.82$  8.52$  17.29$
|568>   Q  0.6645  19.81$  16.62$  6.54$
|569>   Q  0.6645  18.84$  15.57$  7.01$
|570>   Q  -1.3290  19.08$  16.24$  6.56$
|571>   Q  0.6645  11.45$  3.94$  4.68$
|572>   Q  0.6645  9.96$  3.81$  4.49$
|573>   Q  -1.3290  10.66$  4.02$  4.89$
|574>   Q  0.6645  8.45$  16.49$  8.6$
|575>   Q  0.6645  9.05$  17.86$  8.12$
|576>   Q  -1.3290  8.48$  17.23$  8.12$
|577>   Q  0.6645  12.34$  5.72$  2.57$
|578>   Q  0.6645  12.78$  6.08$  1.14$
|579>   Q  -1.3290  12.28$  6.08$  1.81$
|580>   Q  0.6645  20.35$  3.08$  13.03$
|581>   Q  0.6645  19.48$  4.35$  13.2$
|582>   Q  -1.3290  19.65$  3.51$  12.99$
|583>   Q  0.6645  11.57$  16.65$  16.59$
|584>   Q  0.6645  11.86$  17.11$  18.07$
|585>   Q  -1.3290  11.73$  17.18$  17.22$
|586>   Q  0.6645  13.94$  15.99$  8.91$
|587>   Q  0.6645  14.48$  16.4$  7.61$
|588>   Q  -1.3290  14.47$  16.41$  8.44$
|589>   Q  0.6645  12.45$  15.01$  21.52$
|590>   Q  0.6645  13.96$  15.25$  21.62$
|591>   Q  -1.3290  13.15$  15.45$  21.65$
|592>   Q  0.6645  3.08$  12.6$  6.39$
|593>   Q  0.6645  2.79$  13.57$  5.11$
|594>   Q  -1.3290  2.87$  13.34$  5.97$
|595>   Q  0.6645  15.31$  14.26$  18.68$
|596>   Q  0.6645  16.49$  13.43$  19.28$
|597>   Q  -1.3290  15.82$  13.57$  18.76$
|598>   Q  0.6645  10.86$  16.12$  7.16$
|599>   Q  0.6645  11.32$  16.59$  8.65$
|600>   Q  -1.3290  10.88$  16.09$  8.04$
|601>   Q  0.6645  6.45$  1.71$  6.73$
|602>   Q  0.6645  5.78$  1.08$  5.56$
|603>   Q  -1.3290  6.37$  1.14$  6.12$
|604>   Q  0.6645  16.5$  18.89$  16.75$
|605>   Q  0.6645  16.19$  19.48$  15.44$
|606>   Q  -1.3290  16.33$  19.51$  16.25$
|607>   Q  0.6645  2.7$  8.5$  3.47$
|608>   Q  0.6645  3.95$  8.5$  2.86$
|609>   Q  -1.3290  3.46$  8.32$  3.52$
|610>   Q  0.6645  2.82$  14.55$  18.78$
|611>   Q  0.6645  4.19$  14.01$  18.25$
|612>   Q  -1.3290  3.42$  13.98$  18.64$
|613>   Q  0.6645  17.34$  8.59$  8.79$
|614>   Q  0.6645  18.59$  8.6$  9.73$
|615>   Q  -1.3290  17.81$  8.37$  9.45$
|616>   Q  0.6645  14.75$  14.46$  6.03$
|617>   Q  0.6645  15.4$  13.26$  5.38$
|618>   Q  -1.3290  15.39$  13.95$  5.84$
|619>   Q  0.6645  1.12$  17.14$  11.26$
|620>   Q  0.6645  2.35$  16.11$  11.56$
|621>   Q  -1.3290  1.65$  16.44$  11.12$
|622>   Q  0.6645  13.05$  7.22$  13.49$
|623>   Q  0.6645  12.42$  5.96$  14.2$
|624>   Q  -1.3290  12.82$  6.38$  13.53$
|625>   Q  0.6645  5.61$  9.12$  16.21$
|626>   Q  0.6645  6.12$  10.25$  15.46$
|627>   Q  -1.3290  6.06$  9.46$  15.62$
|628>   Q  0.6645  10.95$  14.35$  16.94$
|629>   Q  0.6645  10.48$  14.77$  18.36$
|630>   Q  -1.3290  10.99$  14.4$  17.79$
|631>   Q  0.6645  11.98$  19.48$  5.34$
|632>   Q  0.6645  11.56$  19.67$  3.88$
|633>   Q  -1.3290  11.77$  19.24$  4.56$
|634>   Q  0.6645  13.52$  3.01$  7.34$
|635>   Q  0.6645  13.99$  1.83$  6.4$
|636>   Q  -1.3290  13.5$  2.47$  6.66$
|637>   Q  0.6645  15.73$  11.38$  1.84$
|638>   Q  0.6645  14.28$  10.66$  1.52$
|639>   Q  -1.3290  14.87$  11.29$  1.69$
|640>   Q  0.6645  6.07$  14.38$  20.76$
|641>   Q  0.6645  4.83$  13.48$  20.54$
|642>   Q  -1.3290  5.62$  13.65$  20.78$
|643>   Q  0.6645  15.41$  0.21$  6.36$
|644>   Q  0.6645  15.69$  1.05$  5.04$
|645>   Q  -1.3290  15.22$  0.67$  5.68$
|646>   Q  0.6645  8.15$  20.78$  17.24$
|647>   Q  0.6645  9.31$  21.76$  17.61$
|648>   Q  -1.3290  8.48$  21.49$  17.6$
|649>   Q  0.6645  10.62$  2.6$  14.24$
|650>   Q  0.6645  12.13$  2.45$  14.19$
|651>   Q  -1.3290  11.38$  2.54$  14.56$
|652>   Q  0.6645  11.41$  18.62$  20.01$
|653>   Q  0.6645  12$  17.49$  20.86$
|654>   Q  -1.3290  11.59$  17.81$  20.21$
|655>   Q  0.6645  18.38$  9.32$  13.22$
|656>   Q  0.6645  17.31$  10.2$  13.98$
|657>   Q  -1.3290  17.6$  9.5$  13.55$
|658>   Q  0.6645  11.01$  14.27$  2.69$
|659>   Q  0.6645  9.67$  14.39$  1.99$
|660>   Q  -1.3290  10.35$  14.69$  2.39$
|661> *
|662> 
|663>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.360000    9.000000   10.040000
  H     10.600000    8.210000   10.260000
  H     12.260000    8.860000   10.580000
  C     10.900000   10.480000   10.190000
  H     11.730000   11.070000    9.820000
  H     10.090000   10.630000    9.460000
  C     10.510000   10.970000   11.570000
  H     10.780000   10.300000   12.430000
  H      9.450000   10.850000   11.620000
  C     10.820000   12.450000   11.740000
  H     10.140000   12.980000   11.000000
  H     11.800000   12.720000   11.460000
  O     10.490000   12.950000   13.060000
  H     10.980000   13.790000   13.140000
  O     11.600000    8.840000    8.660000
  H     11.780000    7.920000    8.570000
  O     12.410000   15.400000   12.390000
  H     13.240000   15.800000   12.600000
  H     12.600000   14.740000   11.730000
  O     13.720000   11.430000   12.390000
  H     13.860000   12.170000   12.990000
  H     14.620000   11.200000   12.020000
  O      8.020000   10.840000    7.000000
  H      8.970000   10.520000    6.890000
  H      8.090000   11.800000    7.130000
  O      7.360000    8.980000   11.960000
  H      7.050000    9.790000   12.390000
  H      7.600000    8.370000   12.660000
  O      8.500000   12.230000   14.760000
  H      8.810000   11.510000   15.320000
  H      9.190000   12.340000   14.040000
  O      6.300000   10.350000    4.990000
  H      6.530000    9.770000    4.280000
  H      7.030000   10.430000    5.640000
  O      8.780000   15.530000   10.270000
  H      9.600000   15.190000    9.860000
  H      8.290000   14.870000   10.750000
  O      7.300000   13.550000   10.650000
  H      6.540000   13.610000    9.930000
  H      7.020000   12.720000   11.080000
  O     10.220000    5.590000   12.440000
  H     11.140000    5.910000   12.550000
  H     10.000000    5.570000   11.480000
  O      4.770000    7.810000   11.190000
  H      5.680000    8.210000   11.390000
  H      4.450000    8.190000   10.330000
  O     15.350000   16.520000   13.450000
  H     16.280000   16.190000   13.400000
  H     15.110000   16.020000   14.290000
  O      9.540000   10.110000   16.740000
  H     10.180000   10.550000   17.330000
  H      9.960000    9.540000   16.080000
  O     14.040000   12.550000   15.230000
  H     13.470000   12.050000   15.830000
  H     14.950000   12.210000   15.220000
  O      7.230000   11.490000   17.910000
  H      7.700000   11.000000   17.180000
  H      7.970000   11.770000   18.460000
  O      8.750000   13.480000    6.800000
  H      8.030000   14.070000    6.840000
  H      8.890000   13.310000    5.870000
  O     11.260000   15.620000   15.160000
  H     12.170000   15.360000   15.030000
  H     11.100000   15.870000   14.260000
  O      6.540000   11.450000   12.760000
  H      7.180000   12.030000   13.270000
  H      5.730000   11.490000   13.290000
  O     12.870000   14.180000    9.810000
  H     13.590000   13.530000    9.660000
  H     12.230000   13.970000    9.140000
  O     13.060000    8.970000   13.750000
  H     13.160000    9.810000   13.270000
  H     13.820000    8.900000   14.340000
  O     12.150000   17.280000   10.280000
  H     12.310000   16.580000   10.970000
  H     12.710000   18.070000   10.510000
  O     10.540000    8.180000   15.220000
  H     11.230000    8.550000   14.640000
  H     10.570000    7.240000   15.200000
  O      7.000000    9.100000    9.050000
  H      7.410000    9.000000    9.930000
  H      7.560000    9.780000    8.610000
  O     15.320000   12.690000    9.290000
  H     16.060000   13.280000    9.060000
  H     15.700000   12.000000    9.940000
  O     12.200000    6.160000    8.250000
  H     11.920000    6.240000    7.360000
  H     11.470000    5.730000    8.700000
  O     10.560000   17.690000   13.060000
  H      9.720000   17.840000   12.680000
  H     11.180000   17.600000   12.290000
  O      8.340000   12.470000    4.130000
  H      7.630000   13.020000    3.770000
  H      7.930000   11.750000    4.620000
  O      7.460000   14.930000   14.970000
  H      7.600000   15.410000   15.750000
  H      8.090000   14.290000   14.920000
  O      8.150000    7.120000   13.630000
  H      8.810000    6.610000   13.180000
  H      8.590000    7.650000   14.280000
  O      9.880000    5.420000    9.600000
  H      9.930000    4.470000    9.370000
  H      9.190000    5.880000    9.050000
  O     16.600000   11.250000   11.470000
  H     17.130000   11.740000   12.130000
  H     16.610000   10.300000   11.770000
  O      8.870000    9.070000    4.510000
  H      9.590000    9.280000    5.090000
  H      9.080000    9.280000    3.600000
  O     10.930000   10.280000    6.580000
  H     11.400000   11.120000    6.660000
  H     11.400000    9.790000    7.320000
  Q     19.950000   12.170000   10.170000
  Q     19.700000   12.590000   11.600000
  Q     20.180000   12.520000   10.900000
  Q      4.390000   13.680000    8.880000
  Q      5.250000   13.540000    7.590000
  Q      4.970000   13.340000    8.400000
  Q     18.900000    6.370000    7.060000
  Q     18.400000    6.870000    8.440000
  Q     18.770000    6.330000    7.890000
  Q     13.910000   16.430000    3.740000
  Q     13.250000   17.840000    3.790000
  Q     13.820000   17.240000    3.550000
  Q     16.380000   10.110000   18.560000
  Q     15.330000    9.220000   18.130000
  Q     15.620000    9.920000   18.330000
  Q     18.080000   11.220000    9.890000
  Q     19.080000   10.570000    8.860000
  Q     18.540000   11.170000    9.160000
  Q     15.870000    4.340000   15.700000
  Q     16.430000    4.980000   16.960000
  Q     15.940000    4.480000   16.540000
  Q     10.320000   14.920000   20.430000
  Q     10.340000   16.370000   19.990000
  Q     10.010000   15.600000   20.070000
  Q     12.230000    1.090000    6.440000
  Q     11.510000   -0.260000    6.830000
  Q     11.770000    0.380000    6.340000
  Q      8.640000    6.880000    2.000000
  Q     10.150000    6.740000    1.730000
  Q      9.380000    7.050000    1.590000
  Q     11.940000   13.600000    6.760000
  Q     10.710000   13.360000    7.550000
  Q     11.520000   13.220000    7.310000
  Q      6.260000    2.970000   16.370000
  Q      6.120000    4.480000   16.710000
  Q      5.850000    3.710000   16.600000
  Q     13.460000   11.440000    4.570000
  Q     12.380000   12.480000    4.900000
  Q     12.690000   11.750000    4.590000
  Q      8.750000    2.850000    7.430000
  Q      9.940000    3.000000    6.670000
  Q      9.510000    2.670000    7.250000
  Q     14.010000    3.920000   17.550000
  Q     12.610000    3.570000   18.280000
  Q     13.470000    3.530000   18.120000
  Q     17.580000   11.780000    2.950000
  Q     18.330000   11.910000    1.680000
  Q     17.700000   11.670000    2.150000
  Q     13.390000   15.830000   19.420000
  Q     12.760000   14.860000   18.490000
  Q     13.420000   15.170000   18.890000
  Q     16.740000    3.010000    4.700000
  Q     17.800000    1.860000    4.350000
  Q     17.050000    2.290000    4.320000
  Q      8.810000    8.630000   17.840000
  Q      8.390000    7.720000   18.890000
  Q      8.610000    7.910000   18.150000
  Q      5.470000   14.040000    3.050000
  Q      5.520000   12.550000    3.340000
  Q      5.640000   13.360000    3.520000
  Q      7.020000   16.480000   20.790000
  Q      8.090000   15.830000   19.970000
  Q      7.300000   15.920000   20.220000
  Q     16.710000    3.770000    7.400000
  Q     17.810000    4.610000    7.980000
  Q     17.400000    3.900000    7.850000
  Q      7.560000    7.610000    7.810000
  Q      7.320000    6.320000    6.950000
  Q      7.740000    6.930000    7.310000
  Q      5.550000   17.630000    9.460000
  Q      6.580000   17.970000    8.360000
  Q      5.820000   17.980000    8.750000
  Q     16.700000   15.390000    4.700000
  Q     18.110000   15.930000    4.750000
  Q     17.440000   15.560000    4.400000
  Q     17.880000   13.080000    8.000000
  Q     16.870000   13.850000    7.040000
  Q     17.520000   13.780000    7.620000
  Q     18.180000   15.570000   11.990000
  Q     18.990000   15.530000   13.350000
  Q     18.310000   15.560000   12.860000
  Q      7.200000    6.460000   15.480000
  Q      7.460000    6.570000   17.000000
  Q      7.230000    6.190000   16.300000
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  Q      9.660000    2.430000   10.400000
  Q     10.210000    2.550000    9.730000
  Q      1.870000    6.060000   15.120000
  Q      3.000000    7.050000   15.050000
  Q      2.600000    6.380000   15.370000
  Q     19.550000    7.670000   12.470000
  Q     20.830000    8.570000   12.490000
  Q     19.990000    8.370000   12.340000
  Q      6.160000    8.250000    2.350000
  Q      6.050000    9.220000    1.350000
  Q      5.910000    8.960000    2.090000
  Q     13.250000   14.400000    1.760000
  Q     13.860000   13.080000    2.430000
  Q     13.420000   13.830000    2.390000
  Q     11.990000    6.930000   18.410000
  Q     10.460000    6.990000   18.360000
  Q     11.220000    6.660000   18.230000
  Q      5.480000   10.030000    8.870000
  Q      4.840000   11.390000    9.130000
  Q      4.840000   10.530000    9.030000
  Q      7.790000    7.050000    4.060000
  Q      6.760000    6.130000    3.670000
  Q      7.240000    6.770000    3.520000
  Q     19.010000   10.870000    5.380000
  Q     18.180000    9.850000    4.680000
  Q     18.300000   10.530000    5.120000
  Q     18.200000   18.900000   10.710000
  Q     18.190000   17.560000   10.050000
  Q     18.540000   18.210000   10.420000
  Q     17.610000   15.480000    9.270000
  Q     16.190000   15.970000    9.590000
  Q     17.000000   15.710000    9.790000
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  Q      9.300000    2.740000    2.390000
  Q      9.980000    2.440000    1.980000
  Q      1.650000    9.620000   15.350000
  Q      2.900000    9.880000   14.660000
  Q      2.350000   10.040000   15.260000
  Q      6.660000   17.360000   16.730000
  Q      6.950000   16.560000   18.170000
  Q      7.100000   16.930000   17.340000
  Q     13.110000    2.310000   11.680000
  Q     12.020000    2.480000   10.530000
  Q     12.810000    2.300000   10.880000
  Q     12.820000   19.840000   11.720000
  Q     14.180000   19.280000   12.270000
  Q     13.520000   19.350000   11.710000
  Q     13.970000   10.680000   21.000000
  Q     12.820000    9.720000   21.460000
  Q     13.620000    9.930000   21.180000
  Q      2.710000   15.010000   10.110000
  Q      2.050000   13.740000   10.110000
  Q      2.630000   14.270000    9.830000
  Q      9.860000    3.690000   17.820000
  Q     10.620000    4.750000   18.760000
  Q     10.420000    3.970000   18.410000
  Q     15.800000    5.910000    2.840000
  Q     15.100000    7.310000    3.040000
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  Q      2.050000    9.830000    5.520000
  Q      1.120000    8.850000    4.880000
  Q      1.300000    9.550000    5.280000
  Q     17.510000    7.960000    3.140000
  Q     17.370000    9.320000    2.530000
  Q     17.780000    8.680000    2.880000
  Q     14.420000   12.960000   20.080000
  Q     14.500000   12.620000   21.750000
  Q     14.140000   12.720000   20.900000
  Q     15.540000    6.850000   14.460000
  Q     16.210000    8.230000   14.280000
  Q     15.640000    7.670000   14.590000
  Q     15.540000    5.000000    5.990000
  Q     14.820000    3.700000    5.970000
  Q     15.480000    4.220000    5.820000
  Q      6.340000   14.280000   16.620000
  Q      6.420000   13.300000   17.690000
  Q      6.000000   13.800000   17.160000
  Q      6.960000    4.320000    5.170000
  Q      5.560000    4.800000    5.640000
  Q      6.440000    4.780000    5.640000
  Q     13.510000    8.190000   19.940000
  Q     14.140000    7.190000   18.880000
  Q     13.540000    7.520000   19.410000
  Q      5.830000    3.670000   11.070000
  Q      5.120000    2.220000   10.840000
  Q      5.760000    2.830000   10.850000
  Q     11.270000    4.400000   15.540000
  Q     11.550000    5.730000   16.450000
  Q     11.490000    5.220000   15.750000
  Q     17.320000    5.240000   11.240000
  Q     17.170000    6.800000   11.020000
  Q     17.200000    6.070000   11.440000
  Q      8.750000   18.610000   17.020000
  Q     10.280000   18.370000   17.420000
  Q      9.560000   18.820000   17.260000
  Q      4.760000   18.200000   16.130000
  Q      4.130000   17.310000   15.080000
  Q      4.770000   17.590000   15.530000
  Q     14.540000    2.860000   13.610000
  Q     14.170000    1.380000   13.490000
  Q     14.030000    2.210000   13.450000
  Q      4.220000    8.030000    5.960000
  Q      3.840000    7.640000    7.330000
  Q      4.060000    7.490000    6.540000
  Q     10.780000   19.030000   14.200000
  Q     10.310000   19.830000   15.500000
  Q     10.640000   19.730000   14.720000
  Q      7.550000    0.980000   16.290000
  Q      7.530000    1.280000   14.860000
  Q      7.210000    1.330000   15.660000
  Q      5.430000    5.940000   11.800000
  Q      5.350000    4.820000   12.850000
  Q      5.440000    5.160000   12.070000
  Q      3.800000   14.780000   12.960000
  Q      2.490000   14.050000   12.480000
  Q      2.970000   14.720000   12.720000
  Q     12.960000    7.830000    2.190000
  Q     13.030000    8.520000    3.680000
  Q     13.250000    8.370000    2.840000
  Q      7.270000    3.260000    3.250000
  Q      8.140000    2.290000    4.180000
  Q      7.940000    3.050000    3.760000
  Q      7.290000   20.610000   12.880000
  Q      8.650000   20.210000   13.640000
  Q      8.000000   20.690000   13.360000
  Q      4.260000    8.040000   13.050000
  Q      4.820000    8.470000   14.380000
  Q      4.230000    8.200000   13.870000
  Q      1.200000    8.830000   11.520000
  Q      1.020000    7.220000   11.710000
  Q      0.980000    8.050000   11.940000
  Q     16.930000    3.400000    2.230000
  Q     15.500000    3.490000    1.690000
  Q     16.210000    3.810000    2.060000
  Q      4.130000   17.540000   11.330000
  Q      5.280000   16.550000   11.620000
  Q      4.660000   16.900000   11.160000
  Q     13.480000    4.910000    8.860000
  Q     13.450000    3.460000    9.370000
  Q     13.680000    4.110000    8.850000
  Q     11.400000   14.960000    4.920000
  Q     12.550000   14.390000    4.200000
  Q     12.020000   14.440000    4.820000
  Q      4.560000   10.460000    5.910000
  Q      3.840000   10.170000    7.300000
  Q      3.890000   10.310000    6.450000
  Q      8.130000   16.460000    6.040000
  Q      7.610000   15.550000    4.990000
  Q      8.040000   16.200000    5.270000
  Q     15.210000    6.800000    4.910000
  Q     14.370000    7.260000    6.080000
  Q     15.080000    7.000000    5.690000
  Q     19.050000    6.470000    4.430000
  Q     20.140000    7.350000    5.000000
  Q     19.370000    7.010000    4.980000
  Q      9.810000   16.620000    5.110000
  Q     10.940000   17.480000    5.110000
  Q     10.590000   16.790000    5.310000
  Q     17.180000   13.650000   17.300000
  Q     18.590000   13.940000   16.810000
  Q     17.890000   13.470000   16.950000
  Q      9.630000    6.850000    6.200000
  Q     10.560000    5.680000    5.800000
  Q     10.370000    6.470000    6.020000
  Q      8.440000    3.200000   15.720000
  Q      8.510000    4.590000   16.290000
  Q      8.640000    3.750000   16.280000
  Q      7.050000   20.640000    6.240000
  Q      7.430000   19.510000    5.270000
  Q      7.540000   20.040000    5.920000
  Q     11.860000   19.190000    7.480000
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  Q     12.710000   19.310000    7.420000
  Q     20.850000    9.070000   10.160000
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  Q     13.870000   14.210000   15.630000
  Q     14.110000   15.250000   16.640000
  Q     14.040000   14.990000   15.870000
  Q     18.900000    8.180000   15.850000
  Q     19.030000    7.030000   16.700000
  Q     19.200000    7.420000   16.030000
  Q      7.240000   17.600000    3.920000
  Q      6.040000   18.050000    4.710000
  Q      6.610000   18.110000    4.120000
  Q     14.740000   18.220000    8.980000
  Q     14.570000   19.420000    9.950000
  Q     14.770000   19.040000    9.230000
  Q      5.340000   12.530000   15.770000
  Q      4.110000   11.790000   15.490000
  Q      4.920000   11.950000   15.380000
  Q     14.200000   16.960000    5.750000
  Q     12.860000   16.220000    5.680000
  Q     13.660000   16.360000    5.940000
  Q     10.580000   11.750000   19.660000
  Q     10.800000   12.510000   18.470000
  Q     10.550000   11.850000   18.840000
  Q     13.880000   11.250000   17.700000
  Q     12.310000   11.090000   18.100000
  Q     13.010000   11.200000   17.580000
  Q     14.460000   19.450000    6.230000
  Q     15.230000   19.380000    4.890000
  Q     15.010000   19.130000    5.670000
  Q     17.670000    3.170000   10.000000
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  Q     11.610000    7.690000    5.310000
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  Q     16.150000    7.040000   17.690000
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  Q      3.000000    6.840000    9.160000
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  Q      2.980000    7.680000    8.940000
  Q      8.420000   17.530000   10.710000
  Q      7.520000   18.010000   11.920000
  Q      8.190000   18.040000   11.370000
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  Q      3.850000    5.100000   10.950000
  Q      3.370000    4.600000   10.440000
  Q      3.590000    4.870000   14.530000
  Q      4.750000    3.870000   15.050000
  Q      4.150000    4.220000   14.480000
  Q      5.310000   18.380000   12.590000
  Q      6.060000   18.320000   13.930000
  Q      5.990000   18.360000   13.100000
  Q      6.440000    3.920000    7.440000
  Q      6.160000    3.120000    8.840000
  Q      6.460000    3.240000    8.030000
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  Q     11.290000   21.450000   12.500000
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  Q      4.700000   18.360000    6.990000
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  Q      1.620000   11.640000   11.560000
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  Q      6.210000   20.220000   15.970000
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  Q      9.310000   21.760000   17.610000
  Q      8.480000   21.490000   17.600000
  Q     10.620000    2.600000   14.240000
  Q     12.130000    2.450000   14.190000
  Q     11.380000    2.540000   14.560000
  Q     11.410000   18.620000   20.010000
  Q     12.000000   17.490000   20.860000
  Q     11.590000   17.810000   20.210000
  Q     18.380000    9.320000   13.220000
  Q     17.310000   10.200000   13.980000
  Q     17.600000    9.500000   13.550000
  Q     11.010000   14.270000    2.690000
  Q      9.670000   14.390000    1.990000
  Q     10.350000   14.690000    2.390000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.467289   17.007535   18.972850
   1 H     1.0000    0     1.008   20.031097   15.514652   19.388590
   2 H     1.0000    0     1.008   23.168042   16.742974   19.993302
   3 C     6.0000    0    12.011   20.598015   19.804330   19.256309
   4 H     1.0000    0     1.008   22.166488   20.919268   18.557111
   5 H     1.0000    0     1.008   19.067337   20.087789   17.876809
   6 C     6.0000    0    12.011   19.861022   20.730296   21.864131
   7 H     1.0000    0     1.008   20.371248   19.464179   23.489296
   8 H     1.0000    0     1.008   17.857912   20.503529   21.958618
   9 C     6.0000    0    12.011   20.446837   23.527090   22.185385
  10 H     1.0000    0     1.008   19.161823   24.528645   20.786987
  11 H     1.0000    0     1.008   22.298768   24.037316   21.656261
  12 O     8.0000    0    15.999   19.823227   24.471953   24.679823
  13 H     1.0000    0     1.008   20.749193   26.059323   24.831001
  14 O     8.0000    0    15.999   21.920823   16.705179   16.365028
  15 H     1.0000    0     1.008   22.260974   14.966631   16.194953
  16 O     8.0000    0    15.999   23.451501   29.101782   23.413707
  17 H     1.0000    0     1.008   25.019974   29.857673   23.810549
  18 H     1.0000    0     1.008   23.810549   27.854563   22.166488
  19 O     8.0000    0    15.999   25.927043   21.599570   23.413707
  20 H     1.0000    0     1.008   26.191604   22.997967   24.547542
  21 H     1.0000    0     1.008   27.627796   21.164933   22.714508
  22 O     8.0000    0    15.999   15.155604   20.484631   13.228083
  23 H     1.0000    0     1.008   16.950843   19.879919   13.020213
  24 H     1.0000    0     1.008   15.287884   22.298768   13.473747
  25 O     8.0000    0    15.999   13.908384   16.969741   22.601125
  26 H     1.0000    0     1.008   13.322569   18.500419   23.413707
  27 H     1.0000    0     1.008   14.361919   15.817008   23.923933
  28 O     8.0000    0    15.999   16.062672   23.111351   27.892358
  29 H     1.0000    0     1.008   16.648487   21.750748   28.950604
  30 H     1.0000    0     1.008   17.366583   23.319220   26.531755
  31 O     8.0000    0    15.999   11.905275   19.558665    9.429733
  32 H     1.0000    0     1.008   12.339912   18.462624    8.088028
  33 H     1.0000    0     1.008   13.284775   19.709844   10.658055
  34 O     8.0000    0    15.999   16.591795   29.347447   19.407487
  35 H     1.0000    0     1.008   18.141371   28.704940   18.632700
  36 H     1.0000    0     1.008   15.665830   28.100228   20.314556
  37 O     8.0000    0    15.999   13.795001   25.605789   20.125583
  38 H     1.0000    0     1.008   12.358809   25.719173   18.764981
  39 H     1.0000    0     1.008   13.265877   24.037316   20.938166
  40 O     8.0000    0    15.999   19.313001   10.563569   23.508193
  41 H     1.0000    0     1.008   21.051549   11.168281   23.716063
  42 H     1.0000    0     1.008   18.897261   10.525775   21.694056
  43 O     8.0000    0    15.999    9.013994   14.758761   21.146035
  44 H     1.0000    0     1.008   10.733644   15.514652   21.523981
  45 H     1.0000    0     1.008    8.409281   15.476857   19.520871
  46 O     8.0000    0    15.999   29.007296   31.218276   25.416817
  47 H     1.0000    0     1.008   30.764741   30.594666   25.322330
  48 H     1.0000    0     1.008   28.553762   30.273413   27.004186
  49 O     8.0000    0    15.999   18.027987   19.105131   31.634015
  50 H     1.0000    0     1.008   19.237412   19.936611   32.748954
  51 H     1.0000    0     1.008   18.821672   18.027987   30.386796
  52 O     8.0000    0    15.999   26.531755   23.716063   28.780529
  53 H     1.0000    0     1.008   25.454611   22.771200   29.914365
  54 H     1.0000    0     1.008   28.251406   23.073556   28.761632
  55 O     8.0000    0    15.999   13.662720   21.712953   33.844995
  56 H     1.0000    0     1.008   14.550891   20.786987   32.465495
  57 H     1.0000    0     1.008   15.061117   22.242077   34.884344
  58 O     8.0000    0    15.999   16.535104   25.473508   12.850138
  59 H     1.0000    0     1.008   15.174501   26.588447   12.925727
  60 H     1.0000    0     1.008   16.799665   25.152255   11.092692
  61 O     8.0000    0    15.999   21.278316   29.517522   28.648248
  62 H     1.0000    0     1.008   22.997967   29.026193   28.402584
  63 H     1.0000    0     1.008   20.975960   29.989954   26.947495
  64 O     8.0000    0    15.999   12.358809   21.637364   24.112905
  65 H     1.0000    0     1.008   13.568234   22.733405   25.076666
  66 H     1.0000    0     1.008   10.828131   21.712953   25.114460
  67 O     8.0000    0    15.999   24.320775   26.796317   18.538213
  68 H     1.0000    0     1.008   25.681378   25.567995   18.254754
  69 H     1.0000    0     1.008   23.111351   26.399474   17.272097
  70 O     8.0000    0    15.999   24.679823   16.950843   25.983734
  71 H     1.0000    0     1.008   24.868796   18.538213   25.076666
  72 H     1.0000    0     1.008   26.116015   16.818563   27.098673
  73 O     8.0000    0    15.999   22.960173   32.654468   19.426385
  74 H     1.0000    0     1.008   23.262529   31.331659   20.730296
  75 H     1.0000    0     1.008   24.018419   34.147351   19.861022
  76 O     8.0000    0    15.999   19.917713   15.457960   28.761632
  77 H     1.0000    0     1.008   21.221624   16.157158   27.665591
  78 H     1.0000    0     1.008   19.974405   13.681617   28.723837
  79 O     8.0000    0    15.999   13.228083   17.196508   17.102022
  80 H     1.0000    0     1.008   14.002871   17.007535   18.764981
  81 H     1.0000    0     1.008   14.286330   18.481522   16.270542
  82 O     8.0000    0    15.999   28.950604   23.980625   17.555556
  83 H     1.0000    0     1.008   30.349002   25.095563   17.120919
  84 H     1.0000    0     1.008   29.668700   22.676714   18.783878
  85 O     8.0000    0    15.999   23.054659   11.640713   15.590241
  86 H     1.0000    0     1.008   22.525536   11.791891   13.908384
  87 H     1.0000    0     1.008   21.675159   10.828131   16.440617
  88 O     8.0000    0    15.999   19.955508   33.429255   24.679823
  89 H     1.0000    0     1.008   18.368138   33.712714   23.961727
  90 H     1.0000    0     1.008   21.127138   33.259180   23.224734
  91 O     8.0000    0    15.999   15.760316   23.564885    7.804569
  92 H     1.0000    0     1.008   14.418610   24.604234    7.124268
  93 H     1.0000    0     1.008   14.985528   22.204282    8.730535
  94 O     8.0000    0    15.999   14.097357   28.213611   28.289200
  95 H     1.0000    0     1.008   14.361919   29.120680   29.763187
  96 H     1.0000    0     1.008   15.287884   27.004186   28.194714
  97 O     8.0000    0    15.999   15.401268   13.454850   25.756967
  98 H     1.0000    0     1.008   16.648487   12.491090   24.906590
  99 H     1.0000    0     1.008   16.232747   14.456405   26.985289
 100 O     8.0000    0    15.999   18.670494   10.242316   18.141371
 101 H     1.0000    0     1.008   18.764981    8.447076   17.706734
 102 H     1.0000    0     1.008   17.366583   11.111590   17.102022
 103 O     8.0000    0    15.999   31.369454   21.259419   21.675159
 104 H     1.0000    0     1.008   32.371009   22.185385   22.922378
 105 H     1.0000    0     1.008   31.388351   19.464179   22.242077
 106 O     8.0000    0    15.999   16.761871   17.139816    8.522665
 107 H     1.0000    0     1.008   18.122474   17.536659    9.618706
 108 H     1.0000    0     1.008   17.158713   17.536659    6.803014
 109 O     8.0000    0    15.999   20.654707   19.426385   12.434398
 110 H     1.0000    0     1.008   21.542878   21.013755   12.585576
 111 H     1.0000    0     1.008   21.542878   18.500419   13.832795
 112 Q     0.6645    0     0.000   37.700036   22.997967   19.218515
 113 Q     0.6645    0     0.000   37.227605   23.791652   21.920823
 114 Q    -1.3290    0     0.000   38.134673   23.659371   20.598015
 115 Q     0.6645    0     0.000    8.295898   25.851454   16.780768
 116 Q     0.6645    0     0.000    9.921062   25.586892   14.343021
 117 Q    -1.3290    0     0.000    9.391939   25.208947   15.873700
 118 Q     0.6645    0     0.000   35.715824   12.037555   13.341467
 119 Q     0.6645    0     0.000   34.770961   12.982419   15.949289
 120 Q    -1.3290    0     0.000   35.470160   11.961966   14.909939
 121 Q     0.6645    0     0.000   26.286091   31.048200    7.067576
 122 Q     0.6645    0     0.000   25.038871   33.712714    7.162062
 123 Q    -1.3290    0     0.000   26.116015   32.578879    6.708528
 124 Q     0.6645    0     0.000   30.953714   19.105131   35.073317
 125 Q     0.6645    0     0.000   28.969502   17.423275   34.260735
 126 Q    -1.3290    0     0.000   29.517522   18.746083   34.638680
 127 Q     0.6645    0     0.000   34.166249   21.202727   18.689391
 128 Q     0.6645    0     0.000   36.055975   19.974405   16.742974
 129 Q    -1.3290    0     0.000   35.035523   21.108241   17.309891
 130 Q     0.6645    0     0.000   29.989954    8.201411   29.668700
 131 Q     0.6645    0     0.000   31.048200    9.410836   32.049755
 132 Q    -1.3290    0     0.000   30.122235    8.465973   31.256070
 133 Q     0.6645    0     0.000   19.501974   28.194714   38.607105
 134 Q     0.6645    0     0.000   19.539768   30.934817   37.775625
 135 Q    -1.3290    0     0.000   18.916159   29.479728   37.926804
 136 Q     0.6645    0     0.000   23.111351    2.059801   12.169836
 137 Q     0.6645    0     0.000   21.750748   -0.491329   12.906829
 138 Q    -1.3290    0     0.000   22.242077    0.718096   11.980864
 139 Q     0.6645    0     0.000   16.327234   13.001316    3.779452
 140 Q     0.6645    0     0.000   19.180720   12.736754    3.269226
 141 Q    -1.3290    0     0.000   17.725631   13.322569    3.004665
 142 Q     0.6645    0     0.000   22.563330   25.700275   12.774549
 143 Q     0.6645    0     0.000   20.238967   25.246741   14.267432
 144 Q    -1.3290    0     0.000   21.769645   24.982179   13.813898
 145 Q     0.6645    0     0.000   11.829686    5.612487   30.934817
 146 Q     0.6645    0     0.000   11.565124    8.465973   31.577324
 147 Q    -1.3290    0     0.000   11.054898    7.010884   31.369454
 148 Q     0.6645    0     0.000   25.435714   21.618467    8.636048
 149 Q     0.6645    0     0.000   23.394810   23.583782    9.259658
 150 Q    -1.3290    0     0.000   23.980625   22.204282    8.673843
 151 Q     0.6645    0     0.000   16.535104    5.385719   14.040665
 152 Q     0.6645    0     0.000   18.783878    5.669178   12.604473
 153 Q    -1.3290    0     0.000   17.971296    5.045569   13.700514
 154 Q     0.6645    0     0.000   26.475063    7.407726   33.164694
 155 Q     0.6645    0     0.000   23.829447    6.746322   34.544194
 156 Q    -1.3290    0     0.000   25.454611    6.670733   34.241838
 157 Q     0.6645    0     0.000   33.221385   22.260974    5.574692
 158 Q     0.6645    0     0.000   34.638680   22.506638    3.174740
 159 Q    -1.3290    0     0.000   33.448153   22.053104    4.062911
 160 Q     0.6645    0     0.000   25.303433   29.914365   36.698482
 161 Q     0.6645    0     0.000   24.112905   28.081330   34.941036
 162 Q    -1.3290    0     0.000   25.360125   28.667145   35.696927
 163 Q     0.6645    0     0.000   31.634015    5.688076    8.881713
 164 Q     0.6645    0     0.000   33.637125    3.514891    8.220309
 165 Q    -1.3290    0     0.000   32.219831    4.327473    8.163617
 166 Q     0.6645    0     0.000   16.648487   16.308337   33.712714
 167 Q     0.6645    0     0.000   15.854802   14.588686   35.696927
 168 Q    -1.3290    0     0.000   16.270542   14.947734   34.298529
 169 Q     0.6645    0     0.000   10.336802   26.531755    5.763665
 170 Q     0.6645    0     0.000   10.431288   23.716063    6.311685
 171 Q    -1.3290    0     0.000   10.658055   25.246741    6.651836
 172 Q     0.6645    0     0.000   13.265877   31.142687   39.287406
 173 Q     0.6645    0     0.000   15.287884   29.914365   37.737831
 174 Q    -1.3290    0     0.000   13.795001   30.084440   38.210262
 175 Q     0.6645    0     0.000   31.577324    7.124268   13.983973
 176 Q     0.6645    0     0.000   33.656022    8.711637   15.080015
 177 Q    -1.3290    0     0.000   32.881235    7.369932   14.834350
 178 Q     0.6645    0     0.000   14.286330   14.380816   14.758761
 179 Q     0.6645    0     0.000   13.832795   11.943069   13.133597
 180 Q    -1.3290    0     0.000   14.626480   13.095802   13.813898
 181 Q     0.6645    0     0.000   10.487980   33.315872   17.876809
 182 Q     0.6645    0     0.000   12.434398   33.958379   15.798110
 183 Q    -1.3290    0     0.000   10.998206   33.977276   16.535104
 184 Q     0.6645    0     0.000   31.558426   29.082885    8.881713
 185 Q     0.6645    0     0.000   34.222940   30.103337    8.976199
 186 Q    -1.3290    0     0.000   32.956824   29.404139    8.314795
 187 Q     0.6645    0     0.000   33.788303   24.717618   15.117809
 188 Q     0.6645    0     0.000   31.879680   26.172707   13.303672
 189 Q    -1.3290    0     0.000   33.108002   26.040426   14.399713
 190 Q     0.6645    0     0.000   34.355221   29.423036   22.657816
 191 Q     0.6645    0     0.000   35.885899   29.347447   25.227844
 192 Q    -1.3290    0     0.000   34.600886   29.404139   24.301878
 193 Q     0.6645    0     0.000   13.606028   12.207631   29.252961
 194 Q     0.6645    0     0.000   14.097357   12.415501   32.125344
 195 Q    -1.3290    0     0.000   13.662720   11.697405   30.802536
 196 Q     0.6645    0     0.000   19.294104    4.403062   16.761871
 197 Q     0.6645    0     0.000   18.254754    4.592035   19.653152
 198 Q    -1.3290    0     0.000   19.294104    4.818802   18.387035
 199 Q     0.6645    0     0.000    3.533788   11.451740   28.572659
 200 Q     0.6645    0     0.000    5.669178   13.322569   28.440378
 201 Q    -1.3290    0     0.000    4.913288   12.056453   29.045091
 202 Q     0.6645    0     0.000   36.944146   14.494199   23.564885
 203 Q     0.6645    0     0.000   39.362995   16.194953   23.602679
 204 Q    -1.3290    0     0.000   37.775625   15.817008   23.319220
 205 Q     0.6645    0     0.000   11.640713   15.590241    4.440856
 206 Q     0.6645    0     0.000   11.432843   17.423275    2.551130
 207 Q    -1.3290    0     0.000   11.168281   16.931946    3.949528
 208 Q     0.6645    0     0.000   25.038871   27.212056    3.325918
 209 Q     0.6645    0     0.000   26.191604   24.717618    4.592035
 210 Q    -1.3290    0     0.000   25.360125   26.134912    4.516445
 211 Q     0.6645    0     0.000   22.657816   13.095802   34.789858
 212 Q     0.6645    0     0.000   19.766535   13.209186   34.695372
 213 Q    -1.3290    0     0.000   21.202727   12.585576   34.449707
 214 Q     0.6645    0     0.000   10.355699   18.953953   16.761871
 215 Q     0.6645    0     0.000    9.146274   21.523981   17.253200
 216 Q    -1.3290    0     0.000    9.146274   19.898816   17.064227
 217 Q     0.6645    0     0.000   14.720967   13.322569    7.672288
 218 Q     0.6645    0     0.000   12.774549   11.584021    6.935295
 219 Q    -1.3290    0     0.000   13.681617   12.793446    6.651836
 220 Q     0.6645    0     0.000   35.923694   20.541323   10.166727
 221 Q     0.6645    0     0.000   34.355221   18.613802    8.843918
 222 Q    -1.3290    0     0.000   34.581988   19.898816    9.675398
 223 Q     0.6645    0     0.000   34.393016   35.715824   20.238967
 224 Q     0.6645    0     0.000   34.374118   33.183591   18.991748
 225 Q    -1.3290    0     0.000   35.035523   34.411913   19.690946
 226 Q     0.6645    0     0.000   33.278077   29.252961   17.517761
 227 Q     0.6645    0     0.000   30.594666   30.178926   18.122474
 228 Q    -1.3290    0     0.000   32.125344   29.687598   18.500419
 229 Q     0.6645    0     0.000   19.917713    3.439302    4.044014
 230 Q     0.6645    0     0.000   17.574453    5.177850    4.516445
 231 Q    -1.3290    0     0.000   18.859467    4.610932    3.741658
 232 Q     0.6645    0     0.000    3.118048   18.179165   29.007296
 233 Q     0.6645    0     0.000    5.480206   18.670494   27.703385
 234 Q    -1.3290    0     0.000    4.440856   18.972850   28.837221
 235 Q     0.6645    0     0.000   12.585576   32.805646   31.615118
 236 Q     0.6645    0     0.000   13.133597   31.293865   34.336324
 237 Q    -1.3290    0     0.000   13.417056   31.993063   32.767851
 238 Q     0.6645    0     0.000   24.774310    4.365267   22.072001
 239 Q     0.6645    0     0.000   22.714508    4.686521   19.898816
 240 Q    -1.3290    0     0.000   24.207392    4.346370   20.560220
 241 Q     0.6645    0     0.000   24.226289   37.492166   22.147590
 242 Q     0.6645    0     0.000   26.796317   36.433920   23.186940
 243 Q    -1.3290    0     0.000   25.549097   36.566201   22.128693
 244 Q     0.6645    0     0.000   26.399474   20.182275   39.684249
 245 Q     0.6645    0     0.000   24.226289   18.368138   40.553523
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 313 Q     0.6645    0     0.000   24.490851   14.796556    4.138500
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 491 Q     0.6645    0     0.000   14.664275   20.749193   39.892119
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 494 Q     0.6645    0     0.000    9.958857   38.947256   22.431049
 495 Q    -1.3290    0     0.000   10.563569   40.251167   21.826337
 496 Q     0.6645    0     0.000   23.545988   39.325201   27.098673
 497 Q     0.6645    0     0.000   25.983734   40.440139   28.497070
 498 Q    -1.3290    0     0.000   25.057769   39.948810   27.268748
 499 Q     0.6645    0     0.000   18.424830    1.644062   10.261213
 500 Q     0.6645    0     0.000   16.270542   -0.056692    8.976199
 501 Q    -1.3290    0     0.000   17.479967    1.058247    9.051788
 502 Q     0.6645    0     0.000   26.229399    8.409281    8.220309
 503 Q     0.6645    0     0.000   25.152255    7.048678    5.839254
 504 Q    -1.3290    0     0.000   25.208947    8.144720    6.973089
 505 Q     0.6645    0     0.000   30.311207    3.193637   20.125583
 506 Q     0.6645    0     0.000   28.156919    1.455089   19.501974
 507 Q    -1.3290    0     0.000   29.668700    1.776343   19.785433
 508 Q     0.6645    0     0.000   23.905036    7.917953   -0.075589
 509 Q     0.6645    0     0.000   21.750748    7.275446    1.606267
 510 Q    -1.3290    0     0.000   22.733405    6.991987    0.396842
 511 Q     0.6645    0     0.000    4.100706   30.537974   26.909700
 512 Q     0.6645    0     0.000    3.514891   33.089105   27.797871
 513 Q    -1.3290    0     0.000    4.044014   31.652913   28.005741
 514 Q     0.6645    0     0.000   22.638919   38.663797   33.807201
 515 Q     0.6645    0     0.000   24.207392   36.244947   33.296974
 516 Q    -1.3290    0     0.000   23.942830   37.718934   33.788303
 517 Q     0.6645    0     0.000   29.782084    9.373042   23.961727
 518 Q     0.6645    0     0.000   27.249851   10.242316   25.227844
 519 Q    -1.3290    0     0.000   28.686043    9.524220   25.171152
 520 Q     0.6645    0     0.000   28.515967   21.183830   10.790336
 521 Q     0.6645    0     0.000   30.840331   21.070446    9.448631
 522 Q    -1.3290    0     0.000   29.441933   21.561775    9.637603
 523 Q     0.6645    0     0.000   32.446598   23.035762   29.989954
 524 Q     0.6645    0     0.000   30.708050   20.768090   30.632461
 525 Q    -1.3290    0     0.000   31.482837   21.731851   29.668700
 526 Q     0.6645    0     0.000   18.802775   38.096879   15.817008
 527 Q     0.6645    0     0.000   17.706734   38.248057   13.379261
 528 Q    -1.3290    0     0.000   18.821672   37.813420   14.343021
 529 Q     0.6645    0     0.000   21.523981   21.731851    5.272336
 530 Q     0.6645    0     0.000   18.859467   23.016864    5.895946
 531 Q    -1.3290    0     0.000   20.031097   22.393255    4.913288
 532 Q     0.6645    0     0.000   19.105131   38.852769   19.747638
 533 Q     0.6645    0     0.000   16.440617   37.718934   19.823227
 534 Q    -1.3290    0     0.000   17.593350   38.588208   19.218515
 535 Q     0.6645    0     0.000    4.157397   22.922378   15.987083
 536 Q     0.6645    0     0.000    1.285014   22.771200   15.476857
 537 Q    -1.3290    0     0.000    2.740103   22.242077   15.930391
 538 Q     0.6645    0     0.000    5.990432   17.007535   32.635570
 539 Q     0.6645    0     0.000    7.180959   14.626480   32.276522
 540 Q    -1.3290    0     0.000    7.218754   16.100467   32.673365
 541 Q     0.6645    0     0.000   37.435475   31.407248   12.358809
 542 Q     0.6645    0     0.000   35.602440   29.423036   13.246980
 543 Q    -1.3290    0     0.000   36.055975   30.689152   12.396603
 544 Q     0.6645    0     0.000   21.637364    7.445521    8.843918
 545 Q     0.6645    0     0.000   18.821672    7.199857    8.484870
 546 Q    -1.3290    0     0.000   20.144481    7.596699    9.240761
 547 Q     0.6645    0     0.000   15.968186   31.161584   16.251645
 548 Q     0.6645    0     0.000   17.102022   33.750509   15.344576
 549 Q    -1.3290    0     0.000   16.024878   32.559981   15.344576
 550 Q     0.6645    0     0.000   23.319220   10.809233    4.856596
 551 Q     0.6645    0     0.000   24.150700   11.489535    2.154288
 552 Q    -1.3290    0     0.000   23.205837   11.489535    3.420404
 553 Q     0.6645    0     0.000   38.455927    5.820356   24.623132
 554 Q     0.6645    0     0.000   36.811865    8.220309   24.944385
 555 Q    -1.3290    0     0.000   37.133119    6.632939   24.547542
 556 Q     0.6645    0     0.000   21.864131   31.463940   31.350557
 557 Q     0.6645    0     0.000   22.412152   32.333214   34.147351
 558 Q    -1.3290    0     0.000   22.166488   32.465495   32.541084
 559 Q     0.6645    0     0.000   26.342782   30.216721   16.837460
 560 Q     0.6645    0     0.000   27.363234   30.991509   14.380816
 561 Q    -1.3290    0     0.000   27.344337   31.010406   15.949289
 562 Q     0.6645    0     0.000   23.527090   28.364789   40.666906
 563 Q     0.6645    0     0.000   26.380577   28.818324   40.855879
 564 Q    -1.3290    0     0.000   24.849899   29.196269   40.912571
 565 Q     0.6645    0     0.000    5.820356   23.810549   12.075350
 566 Q     0.6645    0     0.000    5.272336   25.643584    9.656501
 567 Q    -1.3290    0     0.000    5.423514   25.208947   11.281665
 568 Q     0.6645    0     0.000   28.931707   26.947495   35.300084
 569 Q     0.6645    0     0.000   31.161584   25.379022   36.433920
 570 Q    -1.3290    0     0.000   29.895467   25.643584   35.451262
 571 Q     0.6645    0     0.000   20.522426   30.462385   13.530439
 572 Q     0.6645    0     0.000   21.391700   31.350557   16.346131
 573 Q    -1.3290    0     0.000   20.560220   30.405693   15.193398
 574 Q     0.6645    0     0.000   12.188734    3.231432   12.717857
 575 Q     0.6645    0     0.000   10.922617    2.040904   10.506877
 576 Q    -1.3290    0     0.000   12.037555    2.154288   11.565124
 577 Q     0.6645    0     0.000   31.180481   35.696927   31.652913
 578 Q     0.6645    0     0.000   30.594666   36.811865   29.177372
 579 Q    -1.3290    0     0.000   30.859228   36.868557   30.708050
 580 Q     0.6645    0     0.000    5.102261   16.062672    6.557350
 581 Q     0.6645    0     0.000    7.464418   16.062672    5.404617
 582 Q    -1.3290    0     0.000    6.538452   15.722521    6.651836
 583 Q     0.6645    0     0.000    5.329028   27.495515   35.489057
 584 Q     0.6645    0     0.000    7.917953   26.475063   34.487502
 585 Q    -1.3290    0     0.000    6.462863   26.418371   35.224495
 586 Q     0.6645    0     0.000   32.767851   16.232747   16.610693
 587 Q     0.6645    0     0.000   35.130009   16.251645   18.387035
 588 Q    -1.3290    0     0.000   33.656022   15.817008   17.857912
 589 Q     0.6645    0     0.000   27.873460   27.325440   11.395049
 590 Q     0.6645    0     0.000   29.101782   25.057769   10.166727
 591 Q    -1.3290    0     0.000   29.082885   26.361680   11.036001
 592 Q     0.6645    0     0.000    2.116493   32.389906   21.278316
 593 Q     0.6645    0     0.000    4.440856   30.443488   21.845234
 594 Q    -1.3290    0     0.000    3.118048   31.067098   21.013755
 595 Q     0.6645    0     0.000   24.660926   13.643823   25.492406
 596 Q     0.6645    0     0.000   23.470399   11.262768   26.834111
 597 Q    -1.3290    0     0.000   24.226289   12.056453   25.567995
 598 Q     0.6645    0     0.000   10.601364   17.234302   30.632461
 599 Q     0.6645    0     0.000   11.565124   19.369693   29.215166
 600 Q    -1.3290    0     0.000   11.451740   17.876809   29.517522
 601 Q     0.6645    0     0.000   20.692501   27.117570   32.011961
 602 Q     0.6645    0     0.000   19.804330   27.911255   34.695372
 603 Q    -1.3290    0     0.000   20.768090   27.212056   33.618228
 604 Q     0.6645    0     0.000   22.638919   36.811865   10.091138
 605 Q     0.6645    0     0.000   21.845234   37.170913    7.332137
 606 Q    -1.3290    0     0.000   22.242077   36.358331    8.617151
 607 Q     0.6645    0     0.000   25.549097    5.688076   13.870590
 608 Q     0.6645    0     0.000   26.437269    3.458199   12.094247
 609 Q    -1.3290    0     0.000   25.511303    4.667624   12.585576
 610 Q     0.6645    0     0.000   29.725392   21.505083    3.477096
 611 Q     0.6645    0     0.000   26.985289   20.144481    2.872384
 612 Q    -1.3290    0     0.000   28.100228   21.335008    3.193637
 613 Q     0.6645    0     0.000   11.470638   27.174262   39.230715
 614 Q     0.6645    0     0.000    9.127377   25.473508   38.814975
 615 Q    -1.3290    0     0.000   10.620261   25.794762   39.268509
 616 Q     0.6645    0     0.000   29.120680    0.396842   12.018658
 617 Q     0.6645    0     0.000   29.649803    1.984212    9.524220
 618 Q    -1.3290    0     0.000   28.761632    1.266117   10.733644
 619 Q     0.6645    0     0.000   15.401268   39.268509   32.578879
 620 Q     0.6645    0     0.000   17.593350   41.120441   33.278077
 621 Q    -1.3290    0     0.000   16.024878   40.610215   33.259180
 622 Q     0.6645    0     0.000   20.068892    4.913288   26.909700
 623 Q     0.6645    0     0.000   22.922378    4.629829   26.815214
 624 Q    -1.3290    0     0.000   21.505083    4.799904   27.514413
 625 Q     0.6645    0     0.000   21.561775   35.186701   37.813420
 626 Q     0.6645    0     0.000   22.676714   33.051310   39.419687
 627 Q    -1.3290    0     0.000   21.901926   33.656022   38.191365
 628 Q     0.6645    0     0.000   34.733166   17.612248   24.982179
 629 Q     0.6645    0     0.000   32.711159   19.275207   26.418371
 630 Q    -1.3290    0     0.000   33.259180   17.952398   25.605789
 631 Q     0.6645    0     0.000   20.805885   26.966392    5.083363
 632 Q     0.6645    0     0.000   18.273652   27.193159    3.760555
 633 Q    -1.3290    0     0.000   19.558665   27.760077    4.516445

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.118078709215     0.00000000     0.00000000
 H      1   2   0     1.058867319356   112.58081084     0.00000000
 C      1   2   3     1.557080601639   116.86084871   232.52704217
 H      4   1   2     1.083466658463   104.97400568   186.69729162
 H      4   1   2     1.100681607005   106.44214037   297.97188978
 C      4   1   2     1.515453727436   118.10443138    64.52273505
 H      7   4   1     1.123120652468   116.26531919    12.34030155
 H      7   4   1     1.067941945988   105.17317268   265.44328018
 C      7   4   1     1.521643847949   111.33332904   148.91801105
 H     10   7   4     1.136177802987   105.01161877    64.84232398
 H     10   7   4     1.054371850914   114.12673944   310.04272398
 O     10   7   4     1.449586147837   113.00686615   181.37672753
 H     13  10   7     0.975756117070   104.90840186   162.48228934
 O      1   2   3     1.409822683886   103.18701469   118.36448542
 H     15   1   2     0.941753683295   103.70660244   309.02361476
 O     14  13  10     2.280241215310   153.61029791   357.81226773
 H     17  14  13     0.944986772394   140.94964649   242.79483059
 H     17  14  13     0.952522965602    82.16995958   348.24567397
 O     12  10   7     2.493070396118   118.96307688   309.01162113
 H     20  12  10     0.962912249377    86.94832987   257.28921428
 H     20  12  10     0.999899994999   132.39019010   148.25012062
 O      6   4   1     3.221893853000   171.14379832   313.40773637
 H     23   6   4     1.008464178838    57.13702282   351.76042416
 H     23   6   4     0.971287804927    85.17722192   240.31960883
 O      9   7   4     2.824995575218   144.52189914    76.87652275
 H     26   9   7     0.968039255402    74.72205400   145.10389957
 H     26   9   7     0.959009906101   108.88979219    42.26360499
 O     13  10   7     2.714498111991   130.21695525   327.03819180
 H     29  13  10     0.963379468330   109.04888658    89.01137735
 H     29  13  10     1.003294572895    10.67597383    13.20410314
 O     23   6   4     2.690464643886   165.76147099    64.00308473
 H     32  23  25     0.945198391873   121.15642931   130.07296668
 H     32  23  25     0.980714025596     9.64234045   128.46165011
 O     11  10   7     2.980771712158   146.26745146   157.72815099
 H     35  11  10     0.977803661274    54.73201267   101.34318266
 H     35  11  10     0.951892851113    61.19806358   263.28578429
 O     37  35  11     1.653027525482   146.24858025   269.35070699
 H     38  37  35     1.048618138313   115.46171347   317.57342943
 H     38  37  35     0.975807358037   145.52850922   150.69075586
 O      2   1   3     3.429460598986   137.74783366     7.71343839
 H     41   2   1     0.980255068847    73.61706025   351.34929273
 H     41   2   1     0.985088828482    54.60414234   222.65155851
 O     26   9   7     2.944469391928   151.92295431   226.80528598
 H     44  26   9     1.013952661617     3.82561181    47.97521785
 H     44  26   9     0.993176721435   110.96635191     8.36252124
 O     18  17  14     2.386000838223   169.61448346     3.17301038
 H     47  18  17     0.988078944214   135.52328035    77.29915712
 H     47  18  17     1.006578362573    86.36184414   342.74905609
 O     30  29  13     2.123511243201   172.77416797    98.63793780
 H     50  30  29     0.975346092421   109.43055426   331.66093306
 H     50  30  29     0.967935948294    94.67151970   215.08542148
 O     21  20  12     2.279122638210   138.76647628   125.39331536
 H     53  21  20     0.966902270139   118.49676222   321.80417976
 H     53  21  20     0.971493695296    90.31570174    77.44065014
 O     50  30  29     2.934177908717    71.69526922    59.01901886
 H     56  50  30     0.996945334509    26.58220657    47.97429385
 H     56  50  30     0.963587048481    76.09384877   245.74155437
 O     25  23   6     1.834911442005   155.06501939    95.75654213
 H     59  25  23     0.931718841711   107.10358774   140.12690587
 H     59  25  23     0.955719624158    93.71742510    32.63447258
 O     14  13  10     2.740018248114   133.37080703   182.57164877
 H     62  14  13     0.955300999685    79.35324047   120.23854988
 H     62  14  13     0.947681381056    57.23502045   224.48496804
 O     27  26   9     1.775556250869   165.20209840    59.10158095
 H     65  27  26     1.003045362882   117.59951676   255.29944208
 H     65  27  26     0.968813707583   113.12564983   134.81995223
 O     19  17  14     2.018142710514   151.42051507   132.55886695
 H     68  19  17     0.981529418815   115.29555780   140.94171057
 H     68  19  17     0.950052630121   129.95150724   278.85713604
 O     20  12  10     2.887351727795   116.13682943    11.73881819
 H     71  20  12     0.972625313263     7.35573744     1.43468787
 H     71  20  12     0.964676111449    99.77715105   205.63485240
 O     17  14  13     2.837974629908   130.90582858    68.47309281
 H     74  17  14     0.995841352827     5.42789917   246.56465724
 H     74  17  14     0.995288902781   107.60477968   152.54041921
 O     52  50  30     1.710438540258   163.37651377   217.39740945
 H     77  52  50     0.974371592361   103.73839293   199.48736529
 H     77  52  50     0.940691235210   144.69008419     2.86995095
 O     45  44  46     2.830212006193   112.30591903   335.91166526
 H     80  45  44     0.975961064797    54.42363288   192.27358650
 H     80  45  44     0.984682690007   148.41395593   140.02952461
 O     69  68  19     1.958417728678   163.92661760   268.54504652
 H     83  69  68     0.973960984845   117.12643770   356.18062557
 H     83  69  68     1.021273714535   119.88296232   126.96267837
 O     16  15   1     1.837498299319   174.89256701   198.39241700
 H     86  16  15     0.936429388689    90.87910676   316.96363990
 H     86  16  15     0.959322677726   100.00333408   211.69868027
 O     64  62  14     2.245885126181   139.62303335   169.16595977
 H     89  64  62     0.934077084613   124.31382885   253.59730090
 H     89  64  62     0.992673158698   101.00012368   136.58591183
 O     61  59  25     2.008905174467   151.29522388    37.07248711
 H     92  61  59     0.967574286554   106.58735717    77.84221058
 H     92  61  59     0.962600644089    89.33925857   329.67914912
 O     29  13  10     2.900982592157    93.51356113   235.74666997
 H     95  29  13     0.926498785752   119.27211171   253.37646478
 H     95  29  13     0.899444272871    23.45366286   319.78249305
 O     28  26   9     1.675082087541   168.38057872   268.90812497
 H     98  28  26     0.947734139936   110.80989008    19.01307936
 H     98  28  26     0.947100839404    97.60652146   131.24102745
 O     88  86  16     1.853159464266   162.87943896     8.83033802
 H    101  88  86     0.978723658649    90.25272089   163.15821766
 H    101  88  86     0.995087935813   104.42892900    51.63267655
 O     85  83  69     1.927018422330   160.40160038   277.87836606
 H    104  85  83     0.978059302906   126.43251438   351.40607855
 H    104  85  83     0.996293129556   127.94347114   169.81657321
 O     33  32  23     2.453263133054   109.67996700   354.52000184
 H    107  33  32     0.948103369892   135.93102578   355.21527955
 H    107  33  32     0.957235603182    93.29803195   229.26000368
 O     24  23   6     1.998824654641   168.16597355   266.10917856
 H    110  24  23     0.965867485735   111.09332804    20.82360435
 H    110  24  23     1.004290794541   113.77887288   130.01588738
 Q    105 104  85     3.461054752528    96.98564233   283.73966400
 Q    113 105 104     1.511224668936    50.49664171   181.77019934
 Q    113 105 104     0.841605608346    77.47490760   182.35670412
 Q     39  38  37     2.393720952826   162.52095043   241.10216501
 Q    116  39  38     1.556695217440    82.22197710   190.58560691
 Q    116  39  38     0.826075057123    67.18336158   211.35302980
 Q    106 104  85     6.547755340573   111.05262315    57.53455595
 Q    119 106 104     1.550612782096    18.82732083   170.77760134
 Q    119 106 104     0.841070746133    42.66112411   163.09990337
 Q     70  68  19     6.167171150536   110.23178860   138.26052650
 Q    122  70  68     1.557626399365   102.56506563   270.78343576
 Q    122  70  68     0.836839291621   123.75187312   282.85115579
 Q     55  53  21     4.196486625738   119.08678924   214.16748449
 Q    125  55  53     1.442047155956    79.82822295    63.99561754
 Q    126 125  55     0.783645327939    26.25162724   309.36931470
 Q    113 105 104     2.116081283883    45.50296757   358.81079095
 Q    128 113 105     1.575880706145    73.19518860   201.95803123
 Q    129 128 113     0.861162005664    24.07898614   280.13165335
 Q     73  71  20     5.181283624740   122.41898317   213.71351058
 Q    131  73  71     1.520131573253    89.58680393   204.11026919
 Q    132 131  73     0.816394512475    25.12560744   112.13363080
 Q     58  56  50     4.396123292175   150.98798903   130.38381543
 Q    134  58  56     1.515420733658   124.23238526   337.15281805
 Q    134  58  56     0.829517932296   101.13582360   347.96665269
 Q    102 101  88     5.029840951760   144.34301317   346.33058461
 Q    137 102 101     1.578923684033   102.83566668   181.83907922
 Q    138 137 102     0.846935652810    21.72079343   119.19005829
 Q    109 107  33     2.917807395974   107.92466365   268.68820801
 Q    140 109 107     1.540324641107    91.32084535   248.10795976
 Q    141 140 109     0.841783820229    25.70558466   277.02095305
 Q     70  68  19     2.425984336306   143.71621918   167.00590179
 Q    143  70  68     1.481418239391    66.47154321   175.41602178
 Q    143  70  68     0.789493508523    56.87673115   146.63946405
 Q     98  28  26     5.319981202974   139.79306839   254.31595366
 Q    146  98  28     1.554123547212    52.17508083   288.23826924
 Q    147 146  98     0.823346828499    24.72263672   131.79870871
 Q    111 110  24     2.951965446952   112.03725921   221.66758850
 Q    149 111 110     1.535219853962    55.27273012   128.89784862
 Q    149 111 110     0.830301150186    51.41021578    98.68969731
 Q    102 101  88     2.789336838749   134.87564112   260.31366089
 Q    152 102 101     1.419929575718    87.49944461    97.86192469
 Q    153 152 102     0.793851371480    27.26239919    80.39518779
 Q    133 132 131     2.249133166355   115.88103775   204.91169892
 Q    155 133 132     1.617219836633   178.07967040    57.15682338
 Q    156 155 133     0.875671171160    22.66379075   226.82861252
 Q    149 111 110     4.440090089176   156.08576410   247.31636047
 Q    158 149 111     1.480641752755   142.15702836   177.10875451
 Q    158 149 111     0.816394512475   118.92106331   163.19685729
 Q    135 134  58     3.149444395445    84.33410138   243.33143913
 Q    161 135 134     1.484149588148    79.30313794    61.44861926
 Q    162 161 135     0.831685036537    28.13436366   191.60364002
 Q    119 106 104     4.639482729788   129.62499178   245.01437900
 Q    164 119 106     1.602685246703   108.83379479   212.73837882
 Q    165 164 119     0.865043351515    22.69996009   190.51265554
 Q     50  30  29     1.983254900410   137.42118003   111.49804234
 Q    167  50  30     1.451550894733   167.30322488   237.80995922
 Q    168 167  50     0.795047168412    25.42260567   206.21682506
 Q     93  92  61     2.494874746355   167.17989882   259.79317725
 Q    170  93  92     1.518782407062    61.00738155   338.23297736
 Q    171 170  93     0.838391316749    25.56185911    52.80811125
 Q    136 134  58     3.198890432634   118.49856479    70.07711696
 Q    173 136 134     1.496596137908    24.34634365   262.18401606
 Q    174 173 136     0.833486652563    27.26541214   156.58303849
 Q    164 119 106     2.805084668954    47.08916884   318.80852602
 Q    176 164 119     1.500666518584   121.05319331   340.65867328
 Q    177 176 164     0.830120473184    25.66840618   256.32291308
 Q     80  45  44     2.017746267497   113.91183411   292.03392380
 Q    179  80  45     1.568853084263   154.37095843    52.23824901
 Q    180 179  80     0.823468275042    22.06260457   186.38948941
 Q     35  11  10     3.936876934830   151.76968417   237.49637678
 Q    182  35  11     1.544830087744    73.55330770   227.25673799
 Q    182  35  11     0.836361166004    97.64434470   229.98984039
 Q    122  70  68     3.128466077809    80.88877541    41.95997551
 Q    185 122  70     1.510695204202   136.36044052   224.92596811
 Q    185 122  70     0.816394512475   128.78315356   192.67648014
 Q     84  83  69     2.115655926657   135.61516959   203.87330674
 Q    188  84  83     1.592042712995    73.18082826   103.83962023
 Q    189 188  84     0.873956520658    24.39037783    97.46357337
 Q     48  47  18     2.445914961727   147.66928812    58.13166328
 Q    191  48  47     1.583445610054    84.75866588   169.49221877
 Q    192 191  48     0.838689453850    23.44294964    13.07437975
 Q     98  28  26     2.181879923369   125.01295334   211.71074509
 Q    194  98  28     1.545994825347   137.63681194   254.49635557
 Q    195 194  98     0.829035584279    24.57357260   219.73546513
 Q    154 153 152     1.797220075561   121.75175270   221.49239154
 Q    197 154 153     1.628926026559   134.71059854   141.56940801
 Q    198 197 154     0.875099994286    22.64298856   229.40798695
 Q    147 146  98     4.804893339087   109.07348089    96.74562348
 Q    200 147 146     1.503961435676    64.35966837   214.38977507
 Q    200 147 146     0.835344240418    41.75172165   196.71920066
 Q    106 104  85     4.006307526888   133.30958199   123.31591311
 Q    203 106 104     1.564864211361   102.99913916    13.07102982
 Q    203 106 104     0.836958780347    79.02444496     7.40071843
 Q     33  32  23     2.484391273532   157.32889444   159.82654488
 Q    206  33  32     1.397497763862    98.21837657    84.06200251
 Q    206  33  32     0.796366749683    75.81306500    65.98567298
 Q    122  70  68     2.911511634873   104.80881059   140.30777957
 Q    209 122  70     1.601062147451   101.76408282   312.84348441
 Q    209 122  70     0.866429454716    85.39570172   328.89620003
 Q    156 155 157     3.419195811883    87.79138199   133.59033200
 Q    212 156 155     1.531992167082   102.61150164   150.62408862
 Q    212 156 155     0.835583628370    80.87281204   140.77731705
 Q     80  45  44     1.791005304291    81.40552611    55.36343077
 Q    215  80  45     1.525385197253   143.31300751    96.18029805
 Q    215  80  45     0.827768083463   161.87827204    52.21376487
 Q    140 109 107     2.234949663863    59.29313626    16.13703214
 Q    218 140 109     1.435060974314    88.49387116   153.79481807
 Q    219 218 140     0.813941029805    28.68518231   318.14515771
 Q    158 149 111     2.962752098978    97.18619588    13.22152531
 Q    221 158 149     1.489731519436    63.64040738    67.34442403
 Q    222 221 158     0.818779579618    25.47150790   292.01389347
 Q    191  48  47     3.567590223106    88.54348611    60.06024263
 Q    224 191  48     1.493753661083    47.24703802   231.23137025
 Q    224 191  48     0.822070556583    49.11372259   197.50632378
 Q    225 224 191     2.295909405878   164.68911840    68.70869668
 Q    227 225 224     1.535871088340    82.74681320    17.15198193
 Q    227 225 224     0.833906469576    73.92302758   351.50115520
 Q    139 138 137     4.607222590672   132.97246065   194.13793338
 Q    230 139 138     1.564129150678   104.46459752    85.00916810
 Q    231 230 139     0.848822714116    23.04691261   155.82655250
 Q    201 200 147     2.918458497221   103.13982148   209.63630343
 Q    233 201 200     1.451275301244    73.17018680   203.77250541
 Q    233 201 200     0.821279489577    92.56819414   182.45985944
 Q     96  95  29     2.376236520214   135.44514459   196.42723864
 Q    236  96  95     1.672632655427    83.91383169   146.05580057
 Q    236  96  95     0.866371744692    71.46878374   163.81034577
 Q    199 198 197     3.502870251665    94.85997188   214.18479256
 Q    239 199 198     1.593580873379    12.75768218   182.15529856
 Q    239 199 198     0.854458893101    35.79874233   165.11316913
 Q     76  74  17     2.146881459233   144.43653898   282.88395871
 Q    242  76  74     1.570254756401    87.00565721   124.34475978
 Q    242  76  74     0.854517407664    64.06297227   133.32370887
 Q    127 126 125     3.229396228399   103.42363084   244.02232712
 Q    245 127 126     1.567067324655   118.26002561   355.24350337
 Q    245 127 126     0.846994687114   100.27925606    13.38345756
 Q    116  39  38     2.470667925886   114.08617269    40.83325279
 Q    248 116  39     1.431258187750    80.55478916   239.63730224
 Q    248 116  39     0.795235814083    52.56878967   230.03527029
 Q    156 155 157     2.790788419067   140.29314077   201.08886772
 Q    251 156 155     1.607731320837    57.73553180   256.87258029
 Q    251 156 155     0.860290648560    42.22804970   235.16071633
 Q    164 119 106     3.571162275786    78.42657627    84.15406470
 Q    254 164 119     1.577973383806   140.46391892   303.67137706
 Q    254 164 119     0.831264097625   124.76690508   325.41282116
 Q     32  23  25     4.314371333114   124.05108177   270.65106743
 Q    257  32  23     1.494958193395   129.73432591   221.25647825
 Q    258 257  32     0.826075057123    26.05958735   200.25233487
 Q    256 254 164     2.261282821763   112.06389952    93.32900658
 Q    260 256 254     1.497097191234   116.81739142   127.55611175
 Q    260 256 254     0.811726554943   141.84169373   124.18760246
 Q    245 127 126     2.499459941667    79.53507586   209.84050943
 Q    263 245 127     1.706135985202    57.74929527   219.52551854
 Q    263 245 127     0.899110671720    50.56119623   194.59667372
 Q     73  71  20     2.678675045615   126.07214855   237.63713716
 Q    266  73  71     1.544571137889    65.76685639   127.36502924
 Q    266  73  71     0.836241591886    48.18784305   147.96236861
 Q    176 164 119     2.206784991792    62.72125781    77.23242784
 Q    269 176 164     1.486203216253    77.16809996    66.42788671
 Q    269 176 164     0.800562302385    68.42979190    39.68626054
 Q     96  95  29     1.902997635311    88.69351864   288.10802789
 Q    272  96  95     1.453168950948   134.47739253   114.41024154
 Q    272  96  95     0.798498591107   161.45055716   132.57697791
 Q    219 218 140     2.359258358044   104.96359031   121.33367450
 Q    275 219 218     1.552836114984    83.04212272   114.51783070
 Q    275 219 218     0.838391316749    83.27586705    88.28608657
 Q    247 245 127     2.139462549333   128.18687894   347.35943632
 Q    278 247 245     1.587608264025   151.50299853    38.99777370
 Q    278 247 245     0.854809920392   174.27128196    30.83724285
 Q    198 197 154     4.081102792138   119.32249851     0.78602953
 Q    281 198 197     1.630797350991    96.61942460    83.60221966
 Q    281 198 197     0.871148666991    74.98774834    80.26358240
 Q    251 156 155     2.773193105429    69.23811158     6.13038369
 Q    284 251 156     1.635665002377    80.66591752   287.85582734
 Q    285 284 251     0.868158971618    20.26723181   197.92580974
 Q    177 176 164     3.356277700072   111.92930265   180.15371415
 Q    287 177 176     1.582561215246    93.66039100   244.07572903
 Q    288 287 177     0.842733647127    22.09891136   180.08250681
 Q    238 236  96     2.376404847664    84.66023317   103.49904158
 Q    290 238 236     1.599531181315   121.62760385   202.16439441
 Q    291 290 238     0.864002314812    22.84421137   205.72595417
 Q    236  96  95     2.162313575779   123.50073248    17.34882260
 Q    293 236  96     1.513770127860   109.25447795     3.31138763
 Q    294 293 236     0.830963296422    26.58426482   341.74762188
 Q    239 199 198     2.464203725344   154.30912492   310.52301524
 Q    296 239 199     1.530261415576    65.31713920   120.30221298
 Q    296 239 199     0.841546195999    47.70201063    99.29906067
 Q    257  32  23     2.853506614676    49.14475571   281.05780268
 Q    299 257  32     1.474245569775    96.55456327   129.17120575
 Q    299 257  32     0.808455317256   112.42408039   151.27383678
 Q     89  64  62     1.773020022448   103.83200469    12.41299991
 Q    302  89  64     1.597153718338   149.92731355   289.83926458
 Q    303 302  89     0.852818855326    23.50124048   214.37226575
 Q    146  98  28     2.372888535098   116.34047046   140.42667722
 Q    305 146  98     1.461266573901    81.56879062   312.09354787
 Q    305 146  98     0.796868872525    54.99499840   297.91893221
 Q     44  26   9     2.074752997347    90.08253383   147.14862581
 Q    308  44  26     1.537302832886   147.23626077   106.69226456
 Q    308  44  26     0.825469563340   162.11700665   154.82475788
 Q    248 116  39     3.059983660087   100.42803681   333.64844385
 Q    311 248 116     1.574611063088    56.94646759   251.38684034
 Q    312 311 248     0.858428797280    24.17982711   286.35280589
 Q    255 254 164     2.360614326823   123.50077727   250.25046563
 Q    314 255 254     1.643502357771    74.18248594   140.48500555
 Q    315 314 255     0.881192374002    22.32369028    61.79430458
 Q    275 219 218     2.214971783116    80.08940741   239.26560338
 Q    317 275 219     1.600843527644    82.09435657   151.39518479
 Q    317 275 219     0.867813343986    73.40762212   127.56808598
 Q     90  89  64     3.690230345114   133.68290224   125.67118798
 Q    320  90  89     1.608477541031    44.12424420   350.60733868
 Q    321 320  90     0.855160803592    20.45226339   162.11178448
 Q     44  26   9     1.942318202561    86.18621273   231.89337357
 Q    323  44  26     1.505788829816   141.44305853   355.01867863
 Q    324 323  44     0.825287828579    25.16065263   179.59162022
 Q    323  44  26     3.511210617437    80.68825169   142.42365914
 Q    326 323  44     1.631134574460    79.82449421    89.70835832
 Q    327 326 323     0.862206471792    23.93855578    87.03096108
 Q    166 165 164     2.369514718249   107.90002973   106.86548839
 Q    329 166 165     1.531208672912   112.69909970   146.55736280
 Q    329 166 165     0.845813218152   116.58133186   175.54346259
 Q    182  35  11     2.349765945791   108.15808964    59.73712273
 Q    332 182  35     1.544894818426    73.98362148   352.35211960
 Q    333 332 182     0.847643793111    24.36385062   310.40448316
 Q     86  16  15     1.890238080243   137.05281392   104.83460836
 Q    335  86  16     1.537367880502   135.85274060   131.73915172
 Q    335  86  16     0.824681756801   143.30345395   169.09415760
 Q    143  70  68     2.350914715595   134.99673848   268.78671391
 Q    338 143  70     1.471665722914    88.81748781   130.61338891
 Q    338 143  70     0.815352684426    63.40921427   134.49564801
 Q     32  23  25     1.971319355153   101.85630070   277.51482187
 Q    341  32  23     1.592042712995   142.79549805   326.52777847
 Q    342 341  32     0.862902080192    23.68091950   200.41136774
 Q     60  59  25     2.522320360303   123.76343220   192.61375777
 Q    344  60  59     1.483576759052    68.24582321    94.31061103
 Q    344  60  59     0.817679643870    89.59995834    79.40549302
 Q    256 254 164     1.802692430782   119.68893011   336.89283316
 Q    347 256 254     1.511985449665   155.39724275   231.54414934
 Q    347 256 254     0.815659242576   169.06807568   149.12398477
 Q    260 256 254     2.501159731005    98.88240920   302.68242603
 Q    350 260 256     1.512415286884   106.94803465   202.34799831
 Q    350 260 256     0.834565755348   100.98346597   228.11768051
 Q    346 344  60     1.826170857286    84.41592299   253.45199163
 Q    353 346 344     1.420035210831   155.58345827   297.74953731
 Q    354 353 346     0.799124520960    29.37328113   137.08293645
 Q     55  53  21     3.372373051725   117.62035523   145.14267904
 Q    356  55  53     1.520624871558   119.72484462   221.61556614
 Q    356  55  53     0.811788149704   102.57640301   202.25797313
 Q    181 180 179     2.193308003906   101.02508355   196.86784757
 Q    359 181 180     1.547191003076   132.56203029   313.31749647
 Q    360 359 181     0.841783820229    24.08658910   211.42695306
 Q    307 305 146     2.239062303733    96.38748763    65.40076536
 Q    362 307 305     1.503961435676   143.86315910   270.33279305
 Q    362 307 305     0.810000000000   136.15831822   309.07889462
 Q    183 182  35     3.441540352807   134.46147245   203.68994796
 Q    365 183 182     1.536945021788    81.49706167   218.03271837
 Q    365 183 182     0.838152730712    76.09276736   193.92459928
 Q    354 353 346     3.063886420871   125.23615491    59.03336102
 Q    368 354 353     1.620987353436   119.47571981   131.85502299
 Q    368 354 353     0.860523096727   108.69287450   152.38662965
 Q    204 203 106     2.383128196300    96.60569318   289.82592442
 Q    371 204 203     1.545218431161   162.31885708   283.73568331
 Q    371 204 203     0.835763124336   164.55474286    21.54551025
 Q     53  21  20     1.715954544853   112.49325313   195.58974752
 Q    374  53  21     1.469455681537   145.96612052   198.84336591
 Q    375 374  53     0.815720540381    27.32651556   147.35640368
 Q    267 266  73     3.115044140939   107.54847710   145.10397865
 Q    377 267 266     1.435931753253   112.91602188   349.20078754
 Q    378 377 267     0.793662396741    29.08864502   101.83969008
 Q    346 344  60     2.102974084481   115.76648932   155.94755763
 Q    380 346 344     1.505523164883    99.51737095   310.20369819
 Q    381 380 346     0.822556988907    24.91800429   162.07696057
 Q    369 368 354     1.941262475813   143.96334325   274.98134367
 Q    383 369 368     1.552353052627    83.59453553   255.64999262
 Q    384 383 369     0.838331676605    24.05146591   297.46543045
 Q    274 272  96     1.995144105071    93.00081226   223.91013371
 Q    386 274 272     1.462497863246   137.19578182   223.23258015
 Q    386 274 272     0.815414005276   163.01421592   200.43049596
 Q    122  70  68     2.098833009079    45.55876088   330.33898087
 Q    389 122  70     1.532351134695    73.35010589   329.84478700
 Q    389 122  70     0.829276793357    86.94697398   350.85536326
 Q     51  50  30     2.651207272169   146.59650301    97.01782774
 Q    392  51  50     1.429020643658    62.10193187   242.08068553
 Q    393 392  51     0.796868872525    28.90294484     7.21765158
 Q     54  53  21     2.074849392125   129.95358275   141.98064655
 Q    395  54  53     1.628035626146    93.94334045   162.07252828
 Q    396 395  54     0.878919791562    22.22542098    17.22080132
 Q    369 368 354     2.004020957974   105.59296722    48.94061113
 Q    398 369 368     1.547061731154   169.23669935   276.26577259
 Q    398 369 368     0.847643793111   147.25813464   244.57217979
 Q    178 177 176     2.286547615949    93.86972957   219.78768842
 Q    401 178 177     1.404635183953   153.81684470   337.49109216
 Q    402 401 178     0.799374755668    28.60272270   134.88730017
 Q    361 360 359     1.878856034932   111.20225273   208.76386312
 Q    404 361 360     1.491609868565   137.60194013   216.44507392
 Q    405 404 361     0.832706430863    28.39882218   127.84636486
 Q    268 266  73     2.191278165820    89.30584420    85.97040774
 Q    407 268 266     1.569235482648   115.88888001    88.37583908
 Q    408 407 268     0.849176071260    24.89877982   171.72020690
 Q    300 299 257     2.166679487142   169.26343447    76.30075893
 Q    410 300 301     1.617683529001    66.04674163   231.32091419
 Q    410 300 301     0.868562030024    55.79934470   205.27604660
 Q     35  11  10     2.079230626939   148.21772335     0.95024040
 Q    413  35  11     1.582561215246   123.50513626   288.25131128
 Q    413  35  11     0.865216735853   140.75398409   311.22210284
 Q    282 281 198     2.396247065726    75.90902682   210.44820476
 Q    416 282 281     1.580569517611   102.80774829   334.98128305
 Q    416 282 281     0.859127464350   125.77112472   331.14899558
 Q    202 200 147     1.991431645827    91.01610018    36.34981911
 Q    419 202 200     1.617405329532   133.60905106   229.11092645
 Q    419 202 200     0.859418407995   157.21348863   230.57162460
 Q    332 182  35     1.919791655363    97.70743553    61.60909188
 Q    422 332 182     1.536782352840   148.77815703   236.19372156
 Q    423 422 332     0.833906469576    24.39685398   116.32588880
 Q    277 275 219     1.994893480866   105.62245270   191.88006809
 Q    425 277 275     1.636581803638   169.29617081   252.81160182
 Q    426 425 277     0.872066511225    22.97451226    95.74160832
 Q    379 378 377     1.920520762710   113.59876710   226.67649631
 Q    428 379 378     1.561601741802   138.95805948   113.46800588
 Q    428 379 378     0.837436564762   160.15461639   135.95677898
 Q    297 296 239     1.864564292268    92.26368789   166.59683258
 Q    431 297 296     1.658764600539    76.94191220   216.25749907
 Q    432 431 297     0.882609766545    23.04579143   111.23973607
 Q    223 222 221     2.057790076757    86.74728690   251.26053103
 Q    434 223 222     1.428320692282   120.10828300   313.36191011
 Q    435 434 223     0.802122185206    28.43179698   203.37799130
 Q    242  76  74     2.354017841903   135.83382080   324.46993322
 Q    437 242  76     1.556727336434    91.41981130   262.72957217
 Q    437 242  76     0.830481787880    72.64960929   276.62020602
 Q    184 182  35     2.120471645649   127.52336577   141.91316331
 Q    440 184 182     1.504958471188   160.53348024    55.93941205
 Q    440 184 182     0.832526275862   174.03812580   246.69502475
 Q    249 248 116     2.587933538559   142.81157447    98.27675285
 Q    443 249 248     1.527547053285    74.47208496   109.43094392
 Q    443 249 248     0.835284382710    62.10016140    84.37962383
 Q     47  18  17     1.867029726598   118.10097873   217.80467459
 Q    446  47  18     1.625207679037   148.49365920   258.15148246
 Q    446  47  18     0.870976463517   169.06255362   279.32912333
 Q    436 435 434     2.056915165971    79.78488491   123.21165329
 Q    449 436 435     1.486505970388   140.21708419   207.28986833
 Q    449 436 435     0.831023465373   152.37631839   251.79272853
 Q    293 236  96     2.491686176066    79.71244899   231.81999900
 Q    452 293 236     1.485429230896   105.46291120    59.03746185
 Q    453 452 293     0.819390017025    26.03900382   286.47782439
 Q    172 171 170     2.107273119460   118.93244057   156.57271953
 Q    455 172 171     1.538635759366   131.96815815   212.80064176
 Q    455 172 171     0.822921624458   149.34613794   184.59819685
 Q    326 323  44     1.972485741393    69.37692624   324.10181836
 Q    458 326 323     1.559743568668    78.82991770   204.46856628
 Q    459 458 326     0.840297566342    23.58139118    36.34335162
 Q     56  50  30     3.204824488174   113.65591630   123.79590064
 Q    461  56  50     1.546156525065    18.47431832   146.40228112
 Q    461  56  50     0.842970936628    43.56627747   135.79470205
 Q     95  29  13     1.828770078495    98.50040462    96.16455914
 Q    464  95  29     1.495392924953   130.18484927   312.92443591
 Q    464  95  29     0.830000000000   156.27510972   310.64003364
 Q     41   2   1     2.040882162203   158.72202087   173.97613091
 Q    467  41   2     1.487615541731   136.64078667    56.25923203
 Q    467  41   2     0.819939022123   157.94992429    85.08771246
 Q    142 141 140     2.310454500742    80.93288060   158.93247922
 Q    470 142 141     1.488825040090   129.99562964   266.07850248
 Q    470 142 141     0.824803006784   150.45054595   291.62537818
 Q    392  51  50     2.992991814222   171.13260360   110.79095115
 Q    473 392 394     1.574833324514    61.83241766   317.12308871
 Q    474 473 392     0.847112743382    24.84408118    64.10802572
 Q    193 192 191     2.115372307657    90.09042590   101.87655941
 Q    476 193 192     1.561121391821   130.63460139   342.99331924
 Q    476 193 192     0.827888881433   151.70179332   327.06664993
 Q    350 260 256     2.461158263907   140.58893512    26.43217505
 Q    479 350 260     1.550225790006   120.47147308   254.50370714
 Q    479 350 260     0.846167832052   136.10849773   230.31810387
 Q    365 183 182     3.036214748663    63.48489594    64.04125192
 Q    482 365 183     1.586127359325    69.81768494   322.05533739
 Q    483 482 365     0.846758525201    23.85828815   264.00146067
 Q    283 281 198     2.086192704426   110.69664589    40.07586497
 Q    485 283 281     1.491743945857   167.53432973   217.97603789
 Q    486 485 283     0.824924238946    25.64018839   100.57931537
 Q    230 139 138     2.668051723637    38.82649223   251.59045089
 Q    488 230 139     1.449310180741   136.83028908   299.95787616
 Q    489 488 230     0.808022276921    26.76578306   269.36540463
 Q     58  56  50     2.371729326884   111.52991136   206.92170060
 Q    491  58  56     1.520263135118    88.04826386   101.02768985
 Q    491  58  56     0.830301150186    86.47142745   126.05195449
 Q    484 483 482     1.918671415329   104.18766882   242.21711743
 Q    494 484 483     1.520822146078   125.32251609    28.34891504
 Q    495 494 484     0.825166649835    24.72355982   149.22227991
 Q    304 303 302     2.150162784535   115.48518687   225.29053045
 Q    497 304 303     1.599937498779   141.80951392    28.07286374
 Q    498 497 304     0.854517407664    22.12519042   164.42789851
 Q    139 138 137     2.269052665762    97.00296218   230.12025791
 Q    500 139 138     1.603745615738   132.97458823   311.38345058
 Q    500 139 138     0.869310071263   136.91051688   279.26272199
 Q    270 269 176     2.017548016777    84.91435605   192.66241041
 Q    503 270 269     1.559134375222   130.35829024   148.81411273
 Q    504 503 270     0.835044908972    23.85764483   146.41329258
 Q    403 402 401     2.192031021678   128.28706600   115.68338320
 Q    506 403 402     1.501632445041   170.50187246   205.99495851
 Q    507 506 403     0.831504660239    26.45140834   110.71991977
 Q    504 503 270     3.231733281074   142.33826351   207.46592163
 Q    509 504 503     1.485698488927    62.86708322   241.06036787
 Q    509 504 503     0.828854631404    77.08477152   216.35027822
 Q    313 312 311     2.241428116180   119.43585832   227.56471014
 Q    512 313 312     1.462702977368   152.43558999   230.55950008
 Q    513 512 313     0.817373843477    27.43642682   222.01003325
 Q    291 290 238     2.734776042019   121.52770778   201.66235645
 Q    515 291 290     1.549257886861    70.83244985   198.27487082
 Q    516 515 291     0.834026378480    23.51705801   195.66911527
 Q    287 177 176     2.141401410292   137.30549629   351.28810737
 Q    518 287 177     1.567194946393   150.69097335   277.91667426
 Q    519 518 287     0.850235261560    24.41787368   208.68362179
 Q    451 449 436     1.825075340911    94.09095668    36.34120749
 Q    521 451 449     1.421478103947   132.32092074   320.39696442
 Q    522 521 451     0.790695896031    27.51787375   200.45949913
 Q    358 356  55     1.822964618417    93.76600343   344.99550360
 Q    524 358 356     1.549838701285   130.40176077   309.62841101
 Q    525 524 358     0.829638475482    25.28692168   173.84663410
 Q    368 354 353     2.319719810667   106.43444159   316.17436829
 Q    527 368 354     1.416650980305    90.65034288   326.41758569
 Q    527 368 354     0.794355084329    62.22115540   329.25062832
 Q    151 149 111     2.234390297150   118.57969883   228.96804627
 Q    530 151 149     1.599812489012   107.40079180   179.62944121
 Q    531 530 151     0.873899307701    24.69633123   162.64037677
 Q    527 368 354     2.124146887576   113.10490552   151.34329069
 Q    533 527 368     1.532873119342    83.25544640   224.65201086
 Q    534 533 527     0.828311535595    25.19530772   320.14078781
 Q    249 248 116     2.310216440077   126.04667553   328.26164299
 Q    536 249 248     1.545865453395    95.56459699   236.66053119
 Q    536 249 248     0.832466215531   105.58204646   214.59545259
 Q    235 233 201     2.407093683262    88.73335336   296.85838645
 Q    539 235 233     1.421478103947   114.98256464    86.73789865
 Q    540 539 235     0.808022276921    28.42642001   114.62599702
 Q    186 185 122     2.563240137014   137.59118293   113.00992299
 Q    542 186 185     1.504759116935    66.59389502    27.81003593
 Q    542 186 185     0.823225364041    45.94016012     9.21660612
 Q    505 504 503     2.165432982108   100.28015567   241.19821731
 Q    545 505 504     1.507680337472   145.05352494   306.11842634
 Q    545 505 504     0.821340367935   160.00966804   261.60660176
 Q     35  11  10     1.954328529188   134.95432646   139.57583550
 Q    548  35  11     1.570764145249   128.68653342   248.20815993
 Q    549 548  35     0.849588135510    25.44033637   200.78936196
 Q    505 504 503     2.059732992405    93.86046023   153.89358741
 Q    551 505 504     1.538863216793   121.77737179   308.70661216
 Q    552 551 505     0.836002392341    23.68823230   170.47999618
 Q    402 401 178     2.708062037694   158.22391025   316.77702757
 Q    554 402 401     1.548773708455    68.33502813   118.98213606
 Q    554 402 401     0.822496200599    46.79083132   135.72084564
 Q     62  14  13     1.789385369338   172.43730672    70.01850072
 Q    557  62  64     1.576737137255   161.79077005   179.18292669
 Q    557  62  64     0.838689453850   175.64220800   341.63506641
 Q     68  19  17     2.287137949491   102.55422453    36.93208006
 Q    560  68  19     1.466185527142   137.94542311   180.10586941
 Q    560  68  19     0.823528991597   158.32108118   142.36833520
 Q    474 473 392     2.073113600361    94.95337419   124.92776726
 Q    563 474 473     1.532220610748   103.03240397   128.64550068
 Q    564 563 474     0.834865258590    23.61220829   186.74738656
 Q    536 249 248     2.297868577617   121.71642906   346.02855729
 Q    566 536 249     1.631992647042   139.46938139   298.66267669
 Q    566 536 249     0.876413144584   120.83995255   316.66236509
 Q    263 245 127     2.107628999611   152.02758441   354.83720224
 Q    569 263 245     1.562465999630    74.70288580   304.60545528
 Q    570 569 263     0.859592926914    24.84289056    80.58972192
 Q    355 354 353     1.986026183110   117.70234264   224.64257381
 Q    572 355 354     1.628680447479   142.48887713    18.02246167
 Q    572 355 354     0.880738326633   160.96259399    53.95765228
 Q    427 426 425     2.007735042280   119.65902280   215.81352261
 Q    575 427 426     1.488186816230   146.50157078   102.58025866
 Q    576 575 427     0.815659242576    26.28966871   174.80142448
 Q    446  47  18     3.433656942678   101.48818083   125.08758977
 Q    578 446  47     1.469795904199    32.71503293   191.37567574
 Q    578 446  47     0.814432317630    58.82042450   195.50045646
 Q    258 257  32     2.146392322014    85.99699745   345.16143412
 Q    581 258 257     1.390898989862   161.74105872    12.59487169
 Q    581 258 257     0.782623792125   135.26541044    52.12028297
 Q    274 272  96     3.646820533012   123.23542585   121.42109635
 Q    584 274 272     1.565055909544    10.03281846   183.98613578
 Q    584 274 272     0.839344982710    33.16531337   169.45436356
 Q    436 435 434     1.911779275963   122.98693082   216.53019764
 Q    587 436 435     1.564033247728   139.05123273   146.27565625
 Q    587 436 435     0.839583229942   160.45387705   126.55884207
 Q    391 389 122     2.192304723345   108.22211424    84.30127189
 Q    590 391 389     1.511621645783   152.14651346   280.46813702
 Q    591 590 391     0.829337084665    25.28904279   118.46560050
 Q    248 116  39     2.896118091515   165.22020264    76.55079136
 Q    593 248 250     1.632115192013    36.39940071   116.99946625
 Q    593 248 250     0.889100669216    14.34119115    96.12697721
 Q     71  20  12     1.769237123734   140.78697500   101.31155294
 Q    596  71  20     1.577529714459   136.56453358   194.32058108
 Q    596  71  20     0.871837140755   161.39765868   213.34566588
 Q    324 323  44     2.096544776531   178.45095415    61.42436889
 Q    599 324 325     1.448965147959    85.56138312   231.44497014
 Q    600 599 324     0.808269756950    27.02224263   300.09736081
 Q     62  14  13     2.208483642683   101.29009303    27.22238106
 Q    602  62  14     1.553608702344   128.58492938   203.80190461
 Q    603 602  62     0.849646985518    24.14868275   232.52783095
 Q    368 354 353     2.162891583043    47.63515669   211.57927661
 Q    605 368 354     1.531045394494   160.89554119    61.87178021
 Q    606 605 368     0.831504660239    24.03412163   270.62885517
 Q    337 335  86     1.875019999893   123.92954243    40.45749247
 Q    608 337 335     1.580158219926   153.09816522   144.59318800
 Q    609 608 337     0.846935652810    23.21866131   180.06835365
 Q    160 158 149     2.015217109892    91.51509751     1.26019593
 Q    611 160 158     1.650242406436   162.09331723   252.09558646
 Q    611 160 158     0.877610391917   177.43244492   104.02405312
 Q    175 174 173     2.043550831274   124.63709272   226.92612591
 Q    614 175 174     1.547901805671   151.97863415   246.82349777
 Q    615 614 175     0.842970936628    24.70571477   145.15778164
 Q    609 608 337     2.154622936850   140.22280528     9.44473666
 Q    617 609 608     1.589465318904    74.58350718   234.73801981
 Q    617 609 608     0.842674314311    57.04030298   217.92591463
 Q    454 453 452     2.185268862177   109.88709063   248.31990373
 Q    620 454 453     1.562977926907   149.51594607    20.10204174
 Q    620 454 453     0.861742420912   150.20472277    73.05879534
 Q    469 467  41     1.828168482389    98.16915051    82.74092200
 Q    623 469 467     1.518255577958   150.00976575   313.20863751
 Q    623 469 467     0.826801064344   162.91142675     9.85435458
 Q    135 134  58     2.491545704979   150.15859879   197.53540998
 Q    626 135 134     1.532155344604    60.25128415   356.63129735
 Q    627 626 135     0.832466215531    24.99640524    29.16344054
 Q    205 203 106     2.066155850850    84.76439289    33.35061663
 Q    629 205 203     1.580158219926   171.32470279   146.52607260
 Q    629 205 203     0.865852181380   163.71395024   346.30706526
 Q    339 338 143     2.160115737640    78.83793551   133.46405151
 Q    632 339 338     1.516575088810   161.47316662     0.56933249
 Q    632 339 338     0.837854402626   141.63174341    37.55855119

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.112862556585     0.00000000     0.00000000
 H      1   2   0     2.000969245742   112.58081084     0.00000000
 C      1   2   3     2.942455905539   116.86084871   232.52704217
 H      4   1   2     2.047455259729   104.97400568   186.69729162
 H      4   1   2     2.079986797885   106.44214037   297.97188978
 C      4   1   2     2.863792513484   118.10443138    64.52273505
 H      7   4   1     2.122390448515   116.26531919    12.34030155
 H      7   4   1     2.018117804844   105.17317268   265.44328018
 C      7   4   1     2.875490145989   111.33332904   148.91801105
 H     10   7   4     2.147064887085   105.01161877    64.84232398
 H     10   7   4     1.992474041543   114.12673944   310.04272398
 O     10   7   4     2.739320826937   113.00686615   181.37672753
 H     13  10   7     1.843911834761   104.90840186   162.48228934
 O      1   2   3     2.664178769935   103.18701469   118.36448542
 H     15   1   2     1.779656547039   103.70660244   309.02361476
 O     14  13  10     4.309031416216   153.61029791   357.81226773
 H     17  14  13     1.785766200003   140.94964649   242.79483059
 H     17  14  13     1.800007541259    82.16995958   348.24567397
 O     12  10   7     4.711220281250   118.96307688   309.01162113
 H     20  12  10     1.819640442320    86.94832987   257.28921428
 H     20  12  10     1.889537151858   132.39019010   148.25012062
 O      6   4   1     6.088497014735   171.14379832   313.40773637
 H     23   6   4     1.905721113874    57.13702282   351.76042416
 H     23   6   4     1.835467948530    85.17722192   240.31960883
 O      9   7   4     5.338467966701   144.52189914    76.87652275
 H     26   9   7     1.829329079596    74.72205400   145.10389957
 H     26   9   7     1.812266082249   108.88979219    42.26360499
 O     13  10   7     5.129658022708   130.21695525   327.03819180
 H     29  13  10     1.820523358187   109.04888658    89.01137735
 H     29  13  10     1.895951974421    10.67597383    13.20410314
 O     23   6   4     5.084241349942   165.76147099    64.00308473
 H     32  23  25     1.786166102863   121.15642931   130.07296668
 H     32  23  25     1.853280924071     9.64234045   128.46165011
 O     11  10   7     5.632842203718   146.26745146   157.72815099
 H     35  11  10     1.847781132553    54.73201267   101.34318266
 H     35  11  10     1.798816797441    61.19806358   263.28578429
 O     37  35  11     3.123769314994   146.24858025   269.35070699
 H     38  37  35     1.981601100475   115.46171347   317.57342943
 H     38  37  35     1.844008666156   145.52850922   150.69075586
 O      2   1   3     6.480741319158   137.74783366     7.71343839
 H     41   2   1     1.852413621509    73.61706025   351.34929273
 H     41   2   1     1.861548103416    54.60414234   222.65155851
 O     26   9   7     5.564240760457   151.92295431   226.80528598
 H     44  26   9     1.916092843216     3.82561181    47.97521785
 H     44  26   9     1.876832006098   110.96635191     8.36252124
 O     18  17  14     4.508888139548   169.61448346     3.17301038
 H     47  18  17     1.867198603259   135.52328035    77.29915712
 H     47  18  17     1.902157437594    86.36184414   342.74905609
 O     30  29  13     4.012854691952   172.77416797    98.63793780
 H     50  30  29     1.843137000465   109.43055426   331.66093306
 H     50  30  29     1.829133857453    94.67151970   215.08542148
 O     21  20  12     4.306917611836   138.76647628   125.39331536
 H     53  21  20     1.827180488829   118.49676222   321.80417976
 H     53  21  20     1.835857024941    90.31570174    77.44065014
 O     50  30  29     5.544792675676    71.69526922    59.01901886
 H     56  50  30     1.883953652713    26.58220657    47.97429385
 H     56  50  30     1.820915627822    76.09384877   245.74155437
 O     25  23   6     3.467480105388   155.06501939    95.75654213
 H     59  25  23     1.760693444649   107.10358774   140.12690587
 H     59  25  23     1.806048350472    93.71742510    32.63447258
 O     14  13  10     5.177884090883   133.37080703   182.57164877
 H     62  14  13     1.805257264867    79.35324047   120.23854988
 H     62  14  13     1.790858272412    57.23502045   224.48496804
 O     27  26   9     3.355315049514   165.20209840    59.10158095
 H     65  27  26     1.895481035748   117.59951676   255.29944208
 H     65  27  26     1.830792582120   113.12564983   134.81995223
 O     19  17  14     3.813737022041   151.42051507   132.55886695
 H     68  19  17     1.854821793948   115.29555780   140.94171057
 H     68  19  17     1.795339283740   129.95150724   278.85713604
 O     20  12  10     5.456304017837   116.13682943    11.73881819
 H     71  20  12     1.837995472986     7.35573744     1.43468787
 H     71  20  12     1.822973658574    99.77715105   205.63485240
 O     17  14  13     5.362994825542   130.90582858    68.47309281
 H     74  17  14     1.881867429676     5.42789917   246.56465724
 H     74  17  14     1.880823450388   107.60477968   152.54041921
 O     52  50  30     3.232260409992   163.37651377   217.39740945
 H     77  52  50     1.841295462235   103.73839293   199.48736529
 H     77  52  50     1.777648811126   144.69008419     2.86995095
 O     45  44  46     5.348325592641   112.30591903   335.91166526
 H     80  45  44     1.844299129837    54.42363288   192.27358650
 H     80  45  44     1.860780612927   148.41395593   140.02952461
 O     69  68  19     3.700873163017   163.92661760   268.54504652
 H     83  69  68     1.840519526481   117.12643770   356.18062557
 H     83  69  68     1.929927628244   119.88296232   126.96267837
 O     16  15   1     3.472368557259   174.89256701   198.39241700
 H     86  16  15     1.769595088377    90.87910676   316.96363990
 H     86  16  15     1.812857134963   100.00333408   211.69868027
 O     64  62  14     4.244107816729   139.62303335   169.16595977
 H     89  64  62     1.765149877891   124.31382885   253.59730090
 H     89  64  62     1.875880410434   101.00012368   136.58591183
 O     61  59  25     3.796280608760   151.29522388    37.07248711
 H     92  61  59     1.828450415811   106.58735717    77.84221058
 H     92  61  59     1.819051593664    89.33925857   329.67914912
 O     29  13  10     5.482062618450    93.51356113   235.74666997
 H     95  29  13     1.750828968482   119.27211171   253.37646478
 H     95  29  13     1.699703348450    23.45366286   319.78249305
 O     28  26   9     3.165446397289   168.38057872   268.90812497
 H     98  28  26     1.790957972246   110.80989008    19.01307936
 H     98  28  26     1.789761207681    97.60652146   131.24102745
 O     88  86  16     3.501963869948   162.87943896     8.83033802
 H    101  88  86     1.849519675637    90.25272089   163.15821766
 H    101  88  86     1.880443677855   104.42892900    51.63267655
 O     85  83  69     3.641537073225   160.40160038   277.87836606
 H    104  85  83     1.848264225225   126.43251438   351.40607855
 H    104  85  83     1.882721163968   127.94347114   169.81657321
 O     33  32  23     4.635995455917   109.67996700   354.52000184
 H    107  33  32     1.791655715743   135.93102578   355.21527955
 H    107  33  32     1.808913135654    93.29803195   229.26000368
 O     24  23   6     3.777231187001   168.16597355   266.10917856
 H    110  24  23     1.825225029698   111.09332804    20.82360435
 H    110  24  23     1.897834560501   113.77887288   130.01588738
 Q    105 104  85     6.540445616785    96.98564233   283.73966400
 Q    113 105 104     2.855800751114    50.49664171   181.77019934
 Q    113 105 104     1.590404112547    77.47490760   182.35670412
 Q     39  38  37     4.523477041871   162.52095043   241.10216501
 Q    116  39  38     2.941727634946    82.22197710   190.58560691
 Q    116  39  38     1.561055624025    67.18336158   211.35302980
 Q    106 104  85    12.373464385603   111.05262315    57.53455595
 Q    119 106 104     2.930233497919    18.82732083   170.77760134
 Q    119 106 104     1.589393369443    42.66112411   163.09990337
 Q     70  68  19    11.654264495533   110.23178860   138.26052650
 Q    122  70  68     2.943487313766   102.56506563   270.78343576
 Q    122  70  68     1.581397079268   123.75187312   282.85115579
 Q     55  53  21     7.930210447309   119.08678924   214.16748449
 Q    125  55  53     2.725074196956    79.82822295    63.99561754
 Q    126 125  55     1.480875055931    26.25162724   309.36931470
 Q    113 105 104     3.998814103655    45.50296757   358.81079095
 Q    128 113 105     2.977982954344    73.19518860   201.95803123
 Q    129 128 113     1.627360347644    24.07898614   280.13165335
 Q     73  71  20     9.791207072930   122.41898317   213.71351058
 Q    131  73  71     2.872632360975    89.58680393   204.11026919
 Q    132 131  73     1.542762045815    25.12560744   112.13363080
 Q     58  56  50     8.307469073162   150.98798903   130.38381543
 Q    134  58  56     2.863730164279   124.23238526   337.15281805
 Q    134  58  56     1.567561715215   101.13582360   347.96665269
 Q    102 101  88     9.505021896008   144.34301317   346.33058461
 Q    137 102 101     2.983733349184   102.83566668   181.83907922
 Q    138 137 102     1.600476436864    21.72079343   119.19005829
 Q    109 107  33     5.513856889921   107.92466365   268.68820801
 Q    140 109 107     2.910791729022    91.32084535   248.10795976
 Q    141 140 109     1.590740884200    25.70558466   277.02095305
 Q     70  68  19     4.584446000800   143.71621918   167.00590179
 Q    143  70  68     2.799474762245    66.47154321   175.41602178
 Q    143  70  68     1.491926515617    56.87673115   146.63946405
 Q     98  28  26    10.053307511230   139.79306839   254.31595366
 Q    146  98  28     2.936867882510    52.17508083   288.23826924
 Q    147 146  98     1.555900019096    24.72263672   131.79870871
 Q    111 110  24     5.578406251538   112.03725921   221.66758850
 Q    149 111 110     2.901145079347    55.27273012   128.89784862
 Q    149 111 110     1.569041782531    51.41021578    98.68969731
 Q    102 101  88     5.271082720493   134.87564112   260.31366089
 Q    152 102 101     2.683278027563    87.49944461    97.86192469
 Q    153 152 102     1.500161683134    27.26239919    80.39518779
 Q    133 132 131     4.250245723131   115.88103775   204.91169892
 Q    155 133 132     3.056102589582   178.07967040    57.15682338
 Q    156 155 133     1.654778696862    22.66379075   226.82861252
 Q    149 111 110     8.390554278481   156.08576410   247.31636047
 Q    158 149 111     2.798007415155   142.15702836   177.10875451
 Q    158 149 111     1.542762045815   118.92106331   163.19685729
 Q    135 134  58     5.951587381404    84.33410138   243.33143913
 Q    161 135 134     2.804636263372    79.30313794    61.44861926
 Q    162 161 135     1.571656948736    28.13436366   191.60364002
 Q    119 106 104     8.767351762356   129.62499178   245.01437900
 Q    164 119 106     3.028636195145   108.83379479   212.73837882
 Q    165 164 119     1.634695028332    22.69996009   190.51265554
 Q     50  30  29     3.747808615532   137.42118003   111.49804234
 Q    167  50  30     2.743033660494   167.30322488   237.80995922
 Q    168 167  50     1.502421411848    25.42260567   206.21682506
 Q     93  92  61     4.714630009047   167.17989882   259.79317725
 Q    170  93  92     2.870082806364    61.00738155   338.23297736
 Q    171 170  93     1.584329981713    25.56185911    52.80811125
 Q    136 134  58     6.045026850100   118.49856479    70.07711696
 Q    173 136 134     2.828156833730    24.34634365   262.18401606
 Q    174 173 136     1.575061509622    27.26541214   156.58303849
 Q    164 119 106     5.300841806784    47.08916884   318.80852602
 Q    176 164 119     2.835848738469   121.05319331   340.65867328
 Q    177 176 164     1.568700352480    25.66840618   256.32291308
 Q     80  45  44     3.812987853312   113.91183411   292.03392380
 Q    179  80  45     2.964702673614   154.37095843    52.23824901
 Q    180 179  80     1.556129519801    22.06260457   186.38948941
 Q     35  11  10     7.439619229781   151.76968417   237.49637678
 Q    182  35  11     2.919305789278    73.55330770   227.25673799
 Q    182  35  11     1.580493552795    97.64434470   229.98984039
 Q    122  70  68     5.911944106321    80.88877541    41.95997551
 Q    185 122  70     2.854800207771   136.36044052   224.92596811
 Q    185 122  70     1.542762045815   128.78315356   192.67648014
 Q     84  83  69     3.998010294990   135.61516959   203.87330674
 Q    188  84  83     3.008524721065    73.18082826   103.83962023
 Q    189 188  84     1.651538476998    24.39037783    97.46357337
 Q     48  47  18     4.622109424525   147.66928812    58.13166328
 Q    191  48  47     2.992278550962    84.75866588   169.49221877
 Q    192 191  48     1.584893379185    23.44294964    13.07437975
 Q     98  28  26     4.123155512268   125.01295334   211.71074509
 Q    194  98  28     2.921506824365   137.63681194   254.49635557
 Q    195 194  98     1.566650209562    24.57357260   219.73546513
 Q    154 153 152     3.396253745196   121.75175270   221.49239154
 Q    197 154 153     3.078224082612   134.71059854   141.56940801
 Q    198 197 154     1.653699328997    22.64298856   229.40798695
 Q    147 146  98     9.079932513576   109.07348089    96.74562348
 Q    200 147 146     2.842075229406    64.35966837   214.38977507
 Q    200 147 146     1.578571841939    41.75172165   196.71920066
 Q    106 104  85     7.570824034086   133.30958199   123.31591311
 Q    203 106 104     2.957164796248   102.99913916    13.07102982
 Q    203 106 104     1.581622880237    79.02444496     7.40071843
 Q     33  32  23     4.694819116479   157.32889444   159.82654488
 Q    206  33  32     2.640888046467    98.21837657    84.06200251
 Q    206  33  32     1.504915059061    75.81306500    65.98567298
 Q    122  70  68     5.501959625635   104.80881059   140.30777957
 Q    209 122  70     3.025568982070   101.76408282   312.84348441
 Q    209 122  70     1.637314383777    85.39570172   328.89620003
 Q    156 155 157     6.461343682710    87.79138199   133.59033200
 Q    212 156 155     2.895045635097   102.61150164   150.62408862
 Q    212 156 155     1.579024219608    80.87281204   140.77731705
 Q     80  45  44     3.384509529511    81.40552611    55.36343077
 Q    215  80  45     2.882560271547   143.31300751    96.18029805
 Q    215  80  45     1.564254980146   161.87827204    52.21376487
 Q    140 109 107     4.223442787800    59.29313626    16.13703214
 Q    218 140 109     2.711872226932    88.49387116   153.79481807
 Q    219 218 140     1.538125635493    28.68518231   318.14515771
 Q    158 149 111     5.598790069769    97.18619588    13.22152531
 Q    221 158 149     2.815184584804    63.64040738    67.34442403
 Q    222 221 158     1.547269169526    25.47150790   292.01389347
 Q    191  48  47     6.741768479725    88.54348611    60.06024263
 Q    224 191  48     2.822785330990    47.24703802   231.23137025
 Q    224 191  48     1.553488214701    49.11372259   197.50632378
 Q    225 224 191     4.338640005404   164.68911840    68.70869668
 Q    227 225 224     2.902375733971    82.74681320    17.15198193
 Q    227 225 224     1.575854848803    73.92302758   351.50115520
 Q    139 138 137     8.706388934386   132.97246065   194.13793338
 Q    230 139 138     2.955775732864   104.46459752    85.00916810
 Q    231 230 139     1.604042465932    23.04691261   155.82655250
 Q    201 200 147     5.515087292963   103.13982148   209.63630343
 Q    233 201 200     2.742512864275    73.17018680   203.77250541
 Q    233 201 200     1.551993314707    92.56819414   182.45985944
 Q     96  95  29     4.490436252627   135.44514459   196.42723864
 Q    236  96  95     3.160817641410    83.91383169   146.05580057
 Q    236  96  95     1.637205327635    71.46878374   163.81034577
 Q    199 198 197     6.619465458307    94.85997188   214.18479256
 Q    239 199 198     3.011431422942    12.75768218   182.15529856
 Q    239 199 198     1.614693300655    35.79874233   165.11316913
 Q     76  74  17     4.057017999944   144.43653898   282.88395871
 Q    242  76  74     2.967351450085    87.00565721   124.34475978
 Q    242  76  74     1.614803877152    64.06297227   133.32370887
 Q    127 126 125     6.102674449593   103.42363084   244.02232712
 Q    245 127 126     2.961328077014   118.26002561   355.24350337
 Q    245 127 126     1.600587995533   100.27925606    13.38345756
 Q    116  39  38     4.668885747787   114.08617269    40.83325279
 Q    248 116  39     2.704686001779    80.55478916   239.63730224
 Q    248 116  39     1.502777900502    52.56878967   230.03527029
 Q    156 155 157     5.273825809756   140.29314077   201.08886772
 Q    251 156 155     3.038171893309    57.73553180   256.87258029
 Q    251 156 155     1.625713721352    42.22804970   235.16071633
 Q    164 119 106     6.748518681027    78.42657627    84.15406470
 Q    254 164 119     2.981937542010   140.46391892   303.67137706
 Q    254 164 119     1.570861489472   124.76690508   325.41282116
 Q     32  23  25     8.152980259627   124.05108177   270.65106743
 Q    257  32  23     2.825061567179   129.73432591   221.25647825
 Q    258 257  32     1.561055624025    26.05958735   200.25233487
 Q    256 254 164     4.273205244473   112.06389952    93.32900658
 Q    260 256 254     2.829103687295   116.81739142   127.55611175
 Q    260 256 254     1.533940884474   141.84169373   124.18760246
 Q    245 127 126     4.723294772458    79.53507586   209.84050943
 Q    263 245 127     3.224129759259    57.74929527   219.52551854
 Q    263 245 127     1.699072933636    50.56119623   194.59667372
 Q     73  71  20     5.061962237981   126.07214855   237.63713716
 Q    266  73  71     2.918816444970    65.76685639   127.36502924
 Q    266  73  71     1.580267590459    48.18784305   147.96236861
 Q    176 164 119     4.170219270935    62.72125781    77.23242784
 Q    269 176 164     2.808517058071    77.16809996    66.42788671
 Q    269 176 164     1.512843504649    68.42979190    39.68626054
 Q     96  95  29     3.596144364238    88.69351864   288.10802789
 Q    272  96  95     2.746091343610   134.47739253   114.41024154
 Q    272  96  95     1.508943655514   161.45055716   132.57697791
 Q    219 218 140     4.458352175868   104.96359031   121.33367450
 Q    275 219 218     2.934434988183    83.04212272   114.51783070
 Q    275 219 218     1.584329981713    83.27586705    88.28608657
 Q    247 245 127     4.042998292021   128.18687894   347.35943632
 Q    278 247 245     3.000144826957   151.50299853    38.99777370
 Q    278 247 245     1.615356646099   174.27128196    30.83724285
 Q    198 197 154     7.712166601523   119.32249851     0.78602953
 Q    281 198 197     3.081760373298    96.61942460    83.60221966
 Q    281 198 197     1.646232402543    74.98774834    80.26358240
 Q    251 156 155     5.240575485740    69.23811158     6.13038369
 Q    284 251 156     3.090958901332    80.66591752   287.85582734
 Q    285 284 251     1.640582697064    20.26723181   197.92580974
 Q    177 176 164     6.342445682523   111.92930265   180.15371415
 Q    287 177 176     2.990607286980    93.66039100   244.07572903
 Q    288 287 177     1.592535796911    22.09891136   180.08250681
 Q    238 236  96     4.490754345407    84.66023317   103.49904158
 Q    290 238 236     3.022675875354   121.62760385   202.16439441
 Q    291 290 238     1.632727754068    22.84421137   205.72595417
 Q    236  96  95     4.086180473883   123.50073248    17.34882260
 Q    293 236  96     2.860610971366   109.25447795     3.31138763
 Q    294 293 236     1.570293057577    26.58426482   341.74762188
 Q    239 199 198     4.656670179089   154.30912492   310.52301524
 Q    296 239 199     2.891774988745    65.31713920   120.30221298
 Q    296 239 199     1.590291839481    47.70201063    99.29906067
 Q    257  32  23     5.392346023071    49.14475571   281.05780268
 Q    299 257  32     2.785920381021    96.55456327   129.17120575
 Q    299 257  32     1.527759141127   112.42408039   151.27383678
 Q     89  64  62     3.350522272385   103.83200469    12.41299991
 Q    302  89  64     3.018183121432   149.92731355   289.83926458
 Q    303 302  89     1.611594078411    23.50124048   214.37226575
 Q    146  98  28     4.484109477657   116.34047046   140.42667722
 Q    305 146  98     2.761393633326    81.56879062   312.09354787
 Q    305 146  98     1.505863933720    54.99499840   297.91893221
 Q     44  26   9     3.920714960518    90.08253383   147.14862581
 Q    308  44  26     2.905081339056   147.23626077   106.69226456
 Q    308  44  26     1.559911406599   162.11700665   154.82475788
 Q    248 116  39     5.782531091839   100.42803681   333.64844385
 Q    311 248 116     2.975583676679    56.94646759   251.38684034
 Q    312 311 248     1.622195332331    24.17982711   286.35280589
 Q    255 254 164     4.460914585506   123.50077727   250.25046563
 Q    314 255 254     3.105769356642    74.18248594   140.48500555
 Q    315 314 255     1.665212258164    22.32369028    61.79430458
 Q    275 219 218     4.185690064452    80.08940741   239.26560338
 Q    317 275 219     3.025155850508    82.09435657   151.39518479
 Q    317 275 219     1.639929555496    73.40762212   127.56808598
 Q     90  89  64     6.973524723351   133.68290224   125.67118798
 Q    320  90  89     3.039582045111    44.12424420   350.60733868
 Q    321 320  90     1.616019719253    20.45226339   162.11178448
 Q     44  26   9     3.670449467771    86.18621273   231.89337357
 Q    323  44  26     2.845528503871   141.44305853   355.01867863
 Q    324 323  44     1.559567977672    25.16065263   179.59162022
 Q    323  44  26     6.635226465472    80.68825169   142.42365914
 Q    326 323  44     3.082397633300    79.82449421    89.70835832
 Q    327 326 323     1.629334102581    23.93855578    87.03096108
 Q    166 165 164     4.477733887787   107.90002973   106.86548839
 Q    329 166 165     2.893565045688   112.69909970   146.55736280
 Q    329 166 165     1.598355342757   116.58133186   175.54346259
 Q    182  35  11     4.440414116360   108.15808964    59.73712273
 Q    332 182  35     2.919428112539    73.98362148   352.35211960
 Q    333 332 182     1.601814628098    24.36385062   310.40448316
 Q     86  16  15     3.572032299568   137.05281392   104.83460836
 Q    335  86  16     2.905204261236   135.85274060   131.73915172
 Q    335  86  16     1.558422667994   143.30345395   169.09415760
 Q    143  70  68     4.442584976679   134.99673848   268.78671391
 Q    338 143  70     2.781045176987    88.81748781   130.61338891
 Q    338 143  70     1.540793276122    63.40921427   134.49564801
 Q     32  23  25     3.725253703737   101.85630070   277.51482187
 Q    341  32  23     3.008524721065   142.79549805   326.52777847
 Q    342 341  32     1.630648611954    23.68091950   200.41136774
 Q     60  59  25     4.766494702987   123.76343220   192.61375777
 Q    344  60  59     2.803553773259    68.24582321    94.31061103
 Q    344  60  59     1.545190592197    89.59995834    79.40549302
 Q    256 254 164     3.406594997871   119.68893011   336.89283316
 Q    347 256 254     2.857238418341   155.39724275   231.54414934
 Q    347 256 254     1.541372587071   169.06807568   149.12398477
 Q    260 256 254     4.726506908791    98.88240920   302.68242603
 Q    350 260 256     2.858050692966   106.94803465   202.34799831
 Q    350 260 256     1.577100718357   100.98346597   228.11768051
 Q    346 344  60     3.450962794018    84.41592299   253.45199163
 Q    353 346 344     2.683477648996   155.58345827   297.74953731
 Q    354 353 346     1.510126491516    29.37328113   137.08293645
 Q     55  53  21     6.372861489176   117.62035523   145.14267904
 Q    356  55  53     2.873564559673   119.72484462   221.61556614
 Q    356  55  53     1.534057281703   102.57640301   202.25797313
 Q    181 180 179     4.144751454721   101.02508355   196.86784757
 Q    359 181 180     2.923767272681   132.56203029   313.31749647
 Q    360 359 181     1.590740884200    24.08658910   211.42695306
 Q    307 305 146     4.231214550843    96.38748763    65.40076536
 Q    362 307 305     2.842075229406   143.86315910   270.33279305
 Q    362 307 305     1.530678168476   136.15831822   309.07889462
 Q    183 182  35     6.503568745644   134.46147245   203.68994796
 Q    365 183 182     2.904405174074    81.49706167   218.03271837
 Q    365 183 182     1.583879119444    76.09276736   193.92459928
 Q    354 353 346     5.789906240887   125.23615491    59.03336102
 Q    368 354 353     3.063222164544   119.47571981   131.85502299
 Q    368 354 353     1.626152984727   108.69287450   152.38662965
 Q    204 203 106     4.503459633033    96.60569318   289.82592442
 Q    371 204 203     2.920039651982   162.31885708   283.73568331
 Q    371 204 203     1.579363417826   164.55474286    21.54551025
 Q     53  21  20     3.242684148029   112.49325313   195.58974752
 Q    374  53  21     2.776868804039   145.96612052   198.84336591
 Q    375 374  53     1.541488423135    27.32651556   147.35640368
 Q    267 266  73     5.886580321451   107.54847710   145.10397865
 Q    377 267 266     2.713517760649   112.91602188   349.20078754
 Q    378 377 267     1.499804572631    29.08864502   101.83969008
 Q    346 344  60     3.974045086403   115.76648932   155.94755763
 Q    380 346 344     2.845026469904    99.51737095   310.20369819
 Q    381 380 346     1.554407438577    24.91800429   162.07696057
 Q    369 368 354     3.668454433345   143.96334325   274.98134367
 Q    383 369 368     2.933522132621    83.59453553   255.64999262
 Q    384 383 369     1.584217278175    24.05146591   297.46543045
 Q    274 272  96     3.770275956292    93.00081226   223.91013371
 Q    386 274 272     2.763720432981   137.19578182   223.23258015
 Q    386 274 272     1.540909155735   163.01421592   200.43049596
 Q    122  70  68     3.966219587993    45.55876088   330.33898087
 Q    389 122  70     2.895723985576    73.35010589   329.84478700
 Q    389 122  70     1.567106028661    86.94697398   350.85536326
 Q     51  50  30     5.010055668659   146.59650301    97.01782774
 Q    392  51  50     2.700457656233    62.10193187   242.08068553
 Q    393 392  51     1.505863933720    28.90294484     7.21765158
 Q     54  53  21     3.920897120249   129.95358275   141.98064655
 Q    395  54  53     3.076541469683    93.94334045   162.07252828
 Q    396 395  54     1.660917699736    22.22542098    17.22080132
 Q    369 368 354     3.787050777210   105.59296722    48.94061113
 Q    398 369 368     2.923522984150   169.23669935   276.26577259
 Q    398 369 368     1.601814628098   147.25813464   244.57217979
 Q    178 177 176     4.320948786313    93.86972957   219.78768842
 Q    401 178 177     2.654375815742   153.81684470   337.49109216
 Q    402 401 178     1.510599366584    28.60272270   134.88730017
 Q    361 360 359     3.550523351086   111.20225273   208.76386312
 Q    404 361 360     2.818734150242   137.60194013   216.44507392
 Q    405 404 361     1.573587104285    28.39882218   127.84636486
 Q    268 266  73     4.140915616641    89.30584420    85.97040774
 Q    407 268 266     2.965425301836   115.88888001    88.37583908
 Q    408 407 268     1.604710214160    24.89877982   171.72020690
 Q    300 299 257     4.094430850682   169.26343447    76.30075893
 Q    410 300 301     3.056978841166    66.04674163   231.32091419
 Q    410 300 301     1.641344367069    55.79934470   205.27604660
 Q     35  11  10     3.929176454176   148.21772335     0.95024040
 Q    413  35  11     2.990607286980   123.50513626   288.25131128
 Q    413  35  11     1.635022677247   140.75398409   311.22210284
 Q    282 281 198     4.528250703434    75.90902682   210.44820476
 Q    416 282 281     2.986843523908   102.80774829   334.98128305
 Q    416 282 281     1.623515621751   125.77112472   331.14899558
 Q    202 200 147     3.763260425037    91.01610018    36.34981911
 Q    419 202 200     3.056453120361   133.60905106   229.11092645
 Q    419 202 200     1.624065425560   157.21348863   230.57162460
 Q    332 182  35     3.627880462823    97.70743553    61.60909188
 Q    422 332 182     2.904097774310   148.77815703   236.19372156
 Q    423 422 332     1.575854848803    24.39685398   116.32588880
 Q    277 275 219     3.769802345181   105.62245270   191.88006809
 Q    425 277 275     3.092691404635   169.29617081   252.81160182
 Q    426 425 277     1.647966876779    22.97451226    95.74160832
 Q    379 378 377     3.629258276031   113.59876710   226.67649631
 Q    428 379 378     2.950999622261   138.95805948   113.46800588
 Q    428 379 378     1.582525761932   160.15461639   135.95677898
 Q    297 296 239     3.523515871475    92.26368789   166.59683258
 Q    431 297 296     3.134610815661    76.94191220   216.25749907
 Q    432 431 297     1.667890741894    23.04579143   111.23973607
 Q    223 222 221     3.888659686172    86.74728690   251.26053103
 Q    434 223 222     2.699134939825   120.10828300   313.36191011
 Q    435 434 223     1.515791255982    28.43179698   203.37799130
 Q    242  76  74     4.448449035562   135.83382080   324.46993322
 Q    437 242  76     2.941788331048    91.41981130   262.72957217
 Q    437 242  76     1.569383138302    72.64960929   276.62020602
 Q    184 182  35     4.007110685021   127.52336577   141.91316331
 Q    440 184 182     2.843959353470   160.53348024    55.93941205
 Q    440 184 182     1.573246660672   174.03812580   246.69502475
 Q    249 248 116     4.890485640667   142.81157447    98.27675285
 Q    443 249 248     2.886645587387    74.47208496   109.43094392
 Q    443 249 248     1.578458727264    62.10016140    84.37962383
 Q     47  18  17     3.528174867160   118.10097873   217.80467459
 Q    446  47  18     3.071197424125   148.49365920   258.15148246
 Q    446  47  18     1.645906985138   169.06255362   279.32912333
 Q    436 435 434     3.887006344394    79.78488491   123.21165329
 Q    449 436 435     2.809089180473   140.21708419   207.28986833
 Q    449 436 435     1.570406760417   152.37631839   251.79272853
 Q    293 236  96     4.708604484443    79.71244899   231.81999900
 Q    452 293 236     2.807054437715   105.46291120    59.03746185
 Q    453 452 293     1.548422729046    26.03900382   286.47782439
 Q    172 171 170     3.982169085154   118.93244057   156.57271953
 Q    455 172 171     2.907600205060   131.96815815   212.80064176
 Q    455 172 171     1.555096499907   149.34613794   184.59819685
 Q    326 323  44     3.727457854298    69.37692624   324.10181836
 Q    458 326 323     2.947488183927    78.82991770   204.46856628
 Q    459 458 326     1.587932271387    23.58139118    36.34335162
 Q     56  50  30     6.056240589933   113.65591630   123.79590064
 Q    461  56  50     2.921812392548    18.47431832   146.40228112
 Q    461  56  50     1.592984209083    43.56627747   135.79470205
 Q     95  29  13     3.455874610266    98.50040462    96.16455914
 Q    464  95  29     2.825883090765   130.18484927   312.92443591
 Q    464  95  29     1.568472691155   156.27510972   310.64003364
 Q     41   2   1     3.856708358169   158.72202087   173.97613091
 Q    467  41   2     2.811185966437   136.64078667    56.25923203
 Q    467  41   2     1.549460198328   157.94992429    85.08771246
 Q    142 141 140     4.366126251289    80.93288060   158.93247922
 Q    470 142 141     2.813471587095   129.99562964   266.07850248
 Q    470 142 141     1.558651797257   150.45054595   291.62537818
 Q    392  51  50     5.655934849948   171.13260360   110.79095115
 Q    473 392 394     2.976003689904    61.83241766   317.12308871
 Q    474 473 392     1.600811089546    24.84408118    64.10802572
 Q    193 192 191     3.997474332752    90.09042590   101.87655941
 Q    476 193 192     2.950091892347   130.63460139   342.99331924
 Q    476 193 192     1.564483255226   151.70179332   327.06664993
 Q    350 260 256     4.650915091022   140.58893512    26.43217505
 Q    479 350 260     2.929502188853   120.47147308   254.50370714
 Q    479 350 260     1.599025465913   136.10849773   230.31810387
 Q    365 183 182     5.737614358746    63.48489594    64.04125192
 Q    482 365 183     2.997346322644    69.81768494   322.05533739
 Q    483 482 365     1.600141714192    23.85828815   264.00146067
 Q    283 281 198     3.942332873950   110.69664589    40.07586497
 Q    485 283 281     2.818987519604   167.53432973   217.97603789
 Q    486 485 283     1.558880892841    25.64018839   100.57931537
 Q    230 139 138     5.041887068810    38.82649223   251.59045089
 Q    488 230 139     2.738799324705   136.83028908   299.95787616
 Q    489 488 230     1.526940813487    26.76578306   269.36540463
 Q     58  56  50     4.481918891600   111.52991136   206.92170060
 Q    491  58  56     2.872880976870    88.04826386   101.02768985
 Q    491  58  56     1.569041782531    86.47142745   126.05195449
 Q    484 483 482     3.625763515955   104.18766882   242.21711743
 Q    494 484 483     2.873937354489   125.32251609    28.34891504
 Q    495 494 484     1.559338983034    24.72355982   149.22227991
 Q    304 303 302     4.063218806121   115.48518687   225.29053045
 Q    497 304 303     3.023443704084   141.80951392    28.07286374
 Q    498 497 304     1.614803877152    22.12519042   164.42789851
 Q    139 138 137     4.287888121733    97.00296218   230.12025791
 Q    500 139 138     3.030640002222   132.97458823   311.38345058
 Q    500 139 138     1.642757960147   136.91051688   279.26272199
 Q    270 269 176     3.812613213744    84.91435605   192.66241041
 Q    503 270 269     2.946336975153   130.35829024   148.81411273
 Q    504 503 270     1.578006187482    23.85764483   146.41329258
 Q    403 402 401     4.142338308032   128.28706600   115.68338320
 Q    506 403 402     2.837674074938   170.50187246   205.99495851
 Q    507 506 403     1.571316086932    26.45140834   110.71991977
 Q    504 503 270     6.107090839108   142.33826351   207.46592163
 Q    509 504 503     2.807563261653    62.86708322   241.06036787
 Q    509 504 503     1.566308258186    77.08477152   216.35027822
 Q    313 312 311     4.235685288450   119.43585832   227.56471014
 Q    512 313 312     2.764108042496   152.43558999   230.55950008
 Q    513 512 313     1.544612713202    27.43642682   222.01003325
 Q    291 290 238     5.167977757025   121.52770778   201.66235645
 Q    515 291 290     2.927673116984    70.83244985   198.27487082
 Q    516 515 291     1.576081443793    23.51705801   195.66911527
 Q    287 177 176     4.046662208244   137.30549629   351.28810737
 Q    518 287 177     2.961569247148   150.69097335   277.91667426
 Q    519 518 287     1.606711793751    24.41787368   208.68362179
 Q    451 449 436     3.448892568094    94.09095668    36.34120749
 Q    521 451 449     2.686204321825   132.32092074   320.39696442
 Q    522 521 451     1.494198698714    27.51787375   200.45949913
 Q    358 356  55     3.444903880636    93.76600343   344.99550360
 Q    524 358 356     2.928770697180   130.40176077   309.62841101
 Q    525 524 358     1.567789508825    25.28692168   173.84663410
 Q    368 354 353     4.383635149592   106.43444159   316.17436829
 Q    527 368 354     2.677082380128    90.65034288   326.41758569
 Q    527 368 354     1.501113562471    62.22115540   329.25062832
 Q    151 149 111     4.222385737905   118.57969883   228.96804627
 Q    530 151 149     3.023207469860   107.40079180   179.62944121
 Q    531 530 151     1.651430360178    24.69633123   162.64037677
 Q    527 368 354     4.014055885740   113.10490552   151.34329069
 Q    533 527 368     2.896710393605    83.25544640   224.65201086
 Q    534 533 527     1.565281955843    25.19530772   320.14078781
 Q    249 248 116     4.365676381827   126.04667553   328.26164299
 Q    536 249 248     2.921262346806    95.56459699   236.66053119
 Q    536 249 248     1.573133163095   105.58204646   214.59545259
 Q    235 233 201     4.548747840057    88.73335336   296.85838645
 Q    539 235 233     2.686204321825   114.98256464    86.73789865
 Q    540 539 235     1.526940813487    28.42642001   114.62599702
 Q    186 185 122     4.843821874431   137.59118293   113.00992299
 Q    542 186 185     2.843582628529    66.59389502    27.81003593
 Q    542 186 185     1.555670484535    45.94016012     9.21660612
 Q    505 504 503     4.092075297544   100.28015567   241.19821731
 Q    545 505 504     2.849102935320   145.05352494   306.11842634
 Q    545 505 504     1.552108358132   160.00966804   261.60660176
 Q     35  11  10     3.693145695875   134.95432646   139.57583550
 Q    548  35  11     2.968314055504   128.68653342   248.20815993
 Q    549 548  35     1.605488902743    25.44033637   200.78936196
 Q    505 504 503     3.892331264647    93.86046023   153.89358741
 Q    551 505 504     2.908030037305   121.77737179   308.70661216
 Q    552 551 505     1.579815568828    23.68823230   170.47999618
 Q    402 401 178     5.117495604911   158.22391025   316.77702757
 Q    554 402 401     2.926758152397    68.33502813   118.98213606
 Q    554 402 401     1.554292565323    46.79083132   135.72084564
 Q     62  14  13     3.381448296094   172.43730672    70.01850072
 Q    557  62  64     2.979601374595   161.79077005   179.18292669
 Q    557  62  64     1.584893379185   175.64220800   341.63506641
 Q     68  19  17     4.322064355035   102.55422453    36.93208006
 Q    560  68  19     2.770689107817   137.94542311   180.10586941
 Q    560  68  19     1.556244257462   158.32108118   142.36833520
 Q    474 473 392     3.917616949189    94.95337419   124.92776726
 Q    563 474 473     2.895477331063   103.03240397   128.64550068
 Q    564 563 474     1.577666697460    23.61220829   186.74738656
 Q    536 249 248     4.342342303439   121.71642906   346.02855729
 Q    566 536 249     3.084019155483   139.46938139   298.66267669
 Q    566 536 249     1.656180823433   120.83995255   316.66236509
 Q    263 245 127     3.982841601175   152.02758441   354.83720224
 Q    569 263 245     2.952632832864    74.70288580   304.60545528
 Q    570 569 263     1.624395218523    24.84289056    80.58972192
 Q    355 354 353     3.753045580876   117.70234264   224.64257381
 Q    572 355 354     3.077760005407   142.48887713    18.02246167
 Q    572 355 354     1.664354232984   160.96259399    53.95765228
 Q    427 426 425     3.794069379386   119.65902280   215.81352261
 Q    575 427 426     2.812265518786   146.50157078   102.58025866
 Q    576 575 427     1.541372587071    26.28966871   174.80142448
 Q    446  47  18     6.488671259499   101.48818083   125.08758977
 Q    578 446  47     2.777511731695    32.71503293   191.37567574
 Q    578 446  47     1.539054034935    58.82042450   195.50045646
 Q    258 257  32     4.056093664557    85.99699745   345.16143412
 Q    581 258 257     2.628418170787   161.74105872    12.59487169
 Q    581 258 257     1.478944633007   135.26541044    52.12028297
 Q    274 272  96     6.891492066954   123.23542585   121.42109635
 Q    584 274 272     2.957527053314    10.03281846   183.98613578
 Q    584 274 272     1.586132149202    33.16531337   169.45436356
 Q    436 435 434     3.612739260076   122.98693082   216.53019764
 Q    587 436 435     2.955594502554   139.05123273   146.27565625
 Q    587 436 435     1.586582371224   160.45387705   126.55884207
 Q    391 389 122     4.142855529224   108.22211424    84.30127189
 Q    590 391 389     2.856550928637   152.14651346   280.46813702
 Q    591 590 391     1.567219962721    25.28904279   118.46560050
 Q    248 116  39     5.472870044458   165.22020264    76.55079136
 Q    593 248 250     3.084250731917    36.39940071   116.99946625
 Q    593 248 250     1.680156770304    14.34119115    96.12697721
 Q     71  20  12     3.343373629825   140.78697500   101.31155294
 Q    596  71  20     2.981099128450   136.56453358   194.32058108
 Q    596  71  20     1.647533429408   161.39765868   213.34566588
 Q    324 323  44     3.961895455147   178.45095415    61.42436889
 Q    599 324 325     2.738147307239    85.56138312   231.44497014
 Q    600 599 324     1.527408482967    27.02224263   300.09736081
 Q     62  14  13     4.173429255916   101.29009303    27.22238106
 Q    602  62  14     2.935894966708   128.58492938   203.80190461
 Q    603 602  62     1.605600113141    24.14868275   232.52783095
 Q    368 354 353     4.087272749315    47.63515669   211.57927661
 Q    605 368 354     2.893256494194   160.89554119    61.87178021
 Q    606 605 368     1.571316086932    24.03412163   270.62885517
 Q    337 335  86     3.543274295423   123.92954243    40.45749247
 Q    608 337 335     2.986066283925   153.09816522   144.59318800
 Q    609 608 337     1.600476436864    23.21866131   180.06835365
 Q    160 158 149     3.808208438087    91.51509751     1.26019593
 Q    611 160 158     3.118506202747   162.09331723   252.09558646
 Q    611 160 158     1.658443293006   177.43244492   104.02405312
 Q    175 174 173     3.861751411855   124.63709272   226.92612591
 Q    614 175 174     2.925110494921   151.97863415   246.82349777
 Q    615 614 175     1.592984209083    24.70571477   145.15778164
 Q    609 608 337     4.071647272512   140.22280528     9.44473666
 Q    617 609 608     3.003654152095    74.58350718   234.73801981
 Q    617 609 608     1.592423674138    57.04030298   217.92591463
 Q    454 453 452     4.129559678500   109.88709063   248.31990373
 Q    620 454 453     2.953600235219   149.51594607    20.10204174
 Q    620 454 453     1.628457173507   150.20472277    73.05879534
 Q    469 467  41     3.454737758381    98.16915051    82.74092200
 Q    623 469 467     2.869087243639   150.00976575   313.20863751
 Q    623 469 467     1.562427578844   162.91142675     9.85435458
 Q    135 134  58     4.708339032558   150.15859879   197.53540998
 Q    626 135 134     2.895353995926    60.25128415   356.63129735
 Q    627 626 135     1.573133163095    24.99640524    29.16344054
 Q    205 203 106     3.904468708105    84.76439289    33.35061663
 Q    629 205 203     2.986066283925   171.32470279   146.52607260
 Q    629 205 203     1.636223495266   163.71395024   346.30706526
 Q    339 338 143     4.082027161713    78.83793551   133.46405151
 Q    632 339 338     2.865911579379   161.47316662     0.56933249
 Q    632 339 338     1.583315361064   141.63174341    37.55855119

---------------------
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 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
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
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
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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
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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
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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
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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
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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
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Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
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Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
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Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
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Atom 288Q    basis set group =>   4
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Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
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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
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Atom 305Q    basis set group =>   4
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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
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Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
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Atom 317Q    basis set group =>   4
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Atom 319Q    basis set group =>   4
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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
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Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
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Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
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Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
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Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
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Atom 377Q    basis set group =>   4
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Atom 380Q    basis set group =>   4
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Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
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Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
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Atom 388Q    basis set group =>   4
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Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
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Atom 396Q    basis set group =>   4
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Atom 402Q    basis set group =>   4
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Atom 404Q    basis set group =>   4
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Atom 406Q    basis set group =>   4
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Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
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Atom 411Q    basis set group =>   4
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Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
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Atom 418Q    basis set group =>   4
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Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
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Atom 425Q    basis set group =>   4
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Atom 427Q    basis set group =>   4
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Atom 429Q    basis set group =>   4
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Atom 431Q    basis set group =>   4
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Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
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Atom 445Q    basis set group =>   4
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Atom 470Q    basis set group =>   4
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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

-------------------------
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 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
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

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : O 
 NewAuxJGTO O 
 S 7 
   1    2876.8216605000      0.0168151159
   2    1004.7443032000      0.0340137548
   3     369.7579954000      0.1194951309
   4     142.9442404000      0.2664627624
   5      57.8366425000      0.4202764046
   6      24.3864983000      0.2765077335
   7      10.6622662000      0.0057008815
 S 1 
   1       4.8070437000     -1.0000000000
 S 1 
   1       2.2210770000      1.0000000000
 S 1 
   1       1.0447795000      1.0000000000
 S 1 
   1       0.4968425000      1.0000000000
 S 1 
   1       0.2371384000      1.0000000000
 P 2 
   1      64.2613382000     -0.2731534179
   2      16.3006076000     -0.8168011598
 P 1 
   1       4.3550542000      1.0000000000
 P 1 
   1       1.2019554000      1.0000000000
 P 1 
   1       0.3354196000      1.0000000000
 D 2 
   1       9.2146611000     -0.4661230638
   2       2.8435251000     -0.6600908911
 D 1 
   1       0.9955759000     -1.0000000000
 D 1 
   1       0.3649441000     -1.0000000000
 F 2 
   1       2.6420115000      0.5931563945
   2       0.7345613000      0.5931563945
 G 1 
   1       1.3931000000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : Q 
 NewAuxJGTO Q 
  end;



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file final084.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    634
Number of basis functions                   ...   3012
Number of shells                            ...   1204
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            ...   2676
   # of shells in Aux-J                     ...    940
   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 (  0.5 sec) Dimension = 1204
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 976
Organizing shell pair data                  ... done (  2.9 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    273187
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    323245
          la=0 lb=0:  72382 shell pairs
          la=1 lb=0:  79157 shell pairs
          la=1 lb=1:  21603 shell pairs
          la=2 lb=0:  40520 shell pairs
          la=2 lb=1:  23007 shell pairs
          la=2 lb=2:   5941 shell pairs
          la=3 lb=0:  15691 shell pairs
          la=3 lb=1:   9230 shell pairs
          la=3 lb=2:   4693 shell pairs
          la=3 lb=3:    963 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5941.013482431556 Eh

SHARK setup successfully completed in   9.3 seconds

Maximum memory used throughout the entire GTOINT-calculation: 389.4 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       .... 2676
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final084.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  370
 Basis Dimension        Dim             .... 2784
 Nuclear Repulsion      ENuc            ....   5941.0134824316 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.870e-06
Time for diagonalization                   ...    1.235 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.481 sec
Total time needed                          ...    2.766 sec

Time for model grid setup =    2.167 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 (   2.8 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    369.964271277
     EX              =   -321.075297797
     EC              =    -12.621734049
     EX+EC           =   -333.697031846
Transforming the Hamiltonian                       ... done (   0.8 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.6 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                  ...   477351
Total number of batches                      ...     7646
Average number of points per batch           ...       62
Average number of grid points per atom       ...      753
Time for grid setup =    7.452 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                  ...    60695
Total number of batches                      ...     1201
Average number of points per batch           ...       50
Average number of grid points per atom       ...       96
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                  ...   132320
Total number of batches                      ...     2249
Average number of points per batch           ...       58
Average number of grid points per atom       ...      209
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                  ...   282611
Total number of batches                      ...     4603
Average number of points per batch           ...       61
Average number of grid points per atom       ...      446
UseSFitting                                  ... on

Time for X-Grid setup             =   14.574 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.214 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2920.6659399822   0.000000000000 2.14738940  0.00175468  0.3994585 0.7000
  1  -2922.3454011170  -1.679461134783 1.67983288  0.00136089  0.1593241 0.7000
                               ***Turning on DIIS***
  2  -2922.8784127012  -0.533011584169 0.76326985  0.00090963  0.0337730 0.0000
  3  -2923.8421047289  -0.963692027725 1.57703054  0.00123706  0.0893475 0.0000
  4  -2924.0231302846  -0.181025555690 0.42608759  0.00033919  0.0163266 0.0000
  5  -2924.0292209288  -0.006090644264 0.11773349  0.00009270  0.0059540 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  -2924.02961661  -0.0003956833  0.000230  0.000230  0.031821  0.000024
               *** Restarting incremental Fock matrix formation ***
  7  -2924.02976292  -0.0001463056  0.000101  0.000243  0.014166  0.000044
  8  -2924.02976497  -0.0000020542  0.000130  0.000134  0.002939  0.000009
  9  -2924.02977208  -0.0000071055  0.000019  0.000048  0.005924  0.000011
 10  -2924.02977217  -0.0000000897  0.000019  0.000016  0.001193  0.000001
 11  -2924.02977241  -0.0000002381  0.000003  0.000009  0.002454  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.251424261 Eh
New exchange energy                            =    -65.251422409 Eh
Exchange energy change after final integration =      0.000001852 Eh
Total energy after final integration           =  -2924.029770549 Eh
Final COS-X integration done in                =    98.693 sec

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

Total Energy       :        -2924.02977055 Eh          -79566.89516 eV

Components:
Nuclear Repulsion  :         5941.01348243 Eh          161663.19566 eV
Electronic Energy  :        -8865.04325298 Eh         -241230.09081 eV
One Electron Energy:       -15980.01559250 Eh         -434838.33103 eV
Two Electron Energy:         7114.97233952 Eh          193608.24021 eV
Max COSX asymmetry :            0.00001066 Eh               0.00029 eV

Virial components:
Potential Energy   :        -5663.34574622 Eh         -154107.47243 eV
Kinetic Energy     :         2739.31597567 Eh           74540.57727 eV
Virial Ratio       :            2.06743063


DFT components:
N(Alpha)           :      184.999859837394 electrons
N(Beta)            :      184.999859837394 electrons
N(Total)           :      369.999719674787 electrons
E(X)               :     -259.916787396239 Eh       
E(C)               :      -14.987616261548 Eh       
E(XC)              :     -274.904403657787 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    3.6512e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.4409e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.4711e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8432e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3181e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final084.orca.gbw) ****
             **** DENSITY final084.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final084.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final084.orca.gbw) ****
             **** DENSITY final084.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.213652      -522.8301 
   1   2.0000     -19.185238      -522.0569 
   2   2.0000     -19.176308      -521.8139 
   3   2.0000     -19.172631      -521.7138 
   4   2.0000     -19.169171      -521.6197 
   5   2.0000     -19.168348      -521.5973 
   6   2.0000     -19.167838      -521.5834 
   7   2.0000     -19.165543      -521.5209 
   8   2.0000     -19.163029      -521.4525 
   9   2.0000     -19.157986      -521.3153 
  10   2.0000     -19.157713      -521.3079 
  11   2.0000     -19.152432      -521.1642 
  12   2.0000     -19.151696      -521.1442 
  13   2.0000     -19.147772      -521.0374 
  14   2.0000     -19.146198      -520.9945 
  15   2.0000     -19.141103      -520.8559 
  16   2.0000     -19.141047      -520.8544 
  17   2.0000     -19.140706      -520.8451 
  18   2.0000     -19.140638      -520.8433 
  19   2.0000     -19.140499      -520.8395 
  20   2.0000     -19.139815      -520.8208 
  21   2.0000     -19.139488      -520.8119 
  22   2.0000     -19.138218      -520.7774 
  23   2.0000     -19.135959      -520.7159 
  24   2.0000     -19.132713      -520.6276 
  25   2.0000     -19.131559      -520.5962 
  26   2.0000     -19.131388      -520.5915 
  27   2.0000     -19.129912      -520.5514 
  28   2.0000     -19.128434      -520.5112 
  29   2.0000     -19.126067      -520.4467 
  30   2.0000     -19.125902      -520.4423 
  31   2.0000     -19.121916      -520.3338 
  32   2.0000     -19.110425      -520.0211 
  33   2.0000     -19.107171      -519.9326 
  34   2.0000     -10.228398      -278.3289 
  35   2.0000     -10.222127      -278.1582 
  36   2.0000     -10.176100      -276.9058 
  37   2.0000     -10.174612      -276.8653 
  38   2.0000      -1.082848       -29.4658 
  39   2.0000      -1.066104       -29.0102 
  40   2.0000      -1.061478       -28.8843 
  41   2.0000      -1.051495       -28.6126 
  42   2.0000      -1.051068       -28.6010 
  43   2.0000      -1.049537       -28.5593 
  44   2.0000      -1.048690       -28.5363 
  45   2.0000      -1.047361       -28.5002 
  46   2.0000      -1.043342       -28.3908 
  47   2.0000      -1.042764       -28.3750 
  48   2.0000      -1.041779       -28.3483 
  49   2.0000      -1.040949       -28.3257 
  50   2.0000      -1.039231       -28.2789 
  51   2.0000      -1.033026       -28.1101 
  52   2.0000      -1.032336       -28.0913 
  53   2.0000      -1.031304       -28.0632 
  54   2.0000      -1.029554       -28.0156 
  55   2.0000      -1.028719       -27.9929 
  56   2.0000      -1.023097       -27.8399 
  57   2.0000      -1.022705       -27.8292 
  58   2.0000      -1.020561       -27.7709 
  59   2.0000      -1.016790       -27.6683 
  60   2.0000      -1.016667       -27.6649 
  61   2.0000      -1.015715       -27.6390 
  62   2.0000      -1.013160       -27.5695 
  63   2.0000      -1.010900       -27.5080 
  64   2.0000      -1.010017       -27.4839 
  65   2.0000      -1.005364       -27.3573 
  66   2.0000      -1.003298       -27.3011 
  67   2.0000      -0.996991       -27.1295 
  68   2.0000      -0.996430       -27.1142 
  69   2.0000      -0.994378       -27.0584 
  70   2.0000      -0.990824       -26.9617 
  71   2.0000      -0.985910       -26.8280 
  72   2.0000      -0.801983       -21.8231 
  73   2.0000      -0.720570       -19.6077 
  74   2.0000      -0.638702       -17.3800 
  75   2.0000      -0.599318       -16.3083 
  76   2.0000      -0.598027       -16.2731 
  77   2.0000      -0.590629       -16.0718 
  78   2.0000      -0.584102       -15.8942 
  79   2.0000      -0.576321       -15.6825 
  80   2.0000      -0.574308       -15.6277 
  81   2.0000      -0.570563       -15.5258 
  82   2.0000      -0.568360       -15.4659 
  83   2.0000      -0.565298       -15.3825 
  84   2.0000      -0.564059       -15.3488 
  85   2.0000      -0.559697       -15.2301 
  86   2.0000      -0.558757       -15.2046 
  87   2.0000      -0.555253       -15.1092 
  88   2.0000      -0.553023       -15.0485 
  89   2.0000      -0.552410       -15.0318 
  90   2.0000      -0.552081       -15.0229 
  91   2.0000      -0.551598       -15.0097 
  92   2.0000      -0.549358       -14.9488 
  93   2.0000      -0.544709       -14.8223 
  94   2.0000      -0.539734       -14.6869 
  95   2.0000      -0.539296       -14.6750 
  96   2.0000      -0.536951       -14.6112 
  97   2.0000      -0.535321       -14.5668 
  98   2.0000      -0.534963       -14.5571 
  99   2.0000      -0.532885       -14.5005 
 100   2.0000      -0.532241       -14.4830 
 101   2.0000      -0.530384       -14.4325 
 102   2.0000      -0.529437       -14.4067 
 103   2.0000      -0.526828       -14.3357 
 104   2.0000      -0.523493       -14.2450 
 105   2.0000      -0.522300       -14.2125 
 106   2.0000      -0.518750       -14.1159 
 107   2.0000      -0.514611       -14.0033 
 108   2.0000      -0.513852       -13.9826 
 109   2.0000      -0.503031       -13.6882 
 110   2.0000      -0.491192       -13.3660 
 111   2.0000      -0.477937       -13.0053 
 112   2.0000      -0.468961       -12.7611 
 113   2.0000      -0.459390       -12.5006 
 114   2.0000      -0.452277       -12.3071 
 115   2.0000      -0.449178       -12.2228 
 116   2.0000      -0.448027       -12.1914 
 117   2.0000      -0.445813       -12.1312 
 118   2.0000      -0.443135       -12.0583 
 119   2.0000      -0.438007       -11.9188 
 120   2.0000      -0.436353       -11.8738 
 121   2.0000      -0.435554       -11.8520 
 122   2.0000      -0.434510       -11.8236 
 123   2.0000      -0.428855       -11.6697 
 124   2.0000      -0.425987       -11.5917 
 125   2.0000      -0.424758       -11.5583 
 126   2.0000      -0.423023       -11.5110 
 127   2.0000      -0.422565       -11.4986 
 128   2.0000      -0.421858       -11.4793 
 129   2.0000      -0.418250       -11.3811 
 130   2.0000      -0.415433       -11.3045 
 131   2.0000      -0.412882       -11.2351 
 132   2.0000      -0.412629       -11.2282 
 133   2.0000      -0.412249       -11.2179 
 134   2.0000      -0.407265       -11.0823 
 135   2.0000      -0.403524       -10.9804 
 136   2.0000      -0.401861       -10.9352 
 137   2.0000      -0.399191       -10.8626 
 138   2.0000      -0.397013       -10.8033 
 139   2.0000      -0.396222       -10.7817 
 140   2.0000      -0.395176       -10.7533 
 141   2.0000      -0.393171       -10.6987 
 142   2.0000      -0.389910       -10.6100 
 143   2.0000      -0.385306       -10.4847 
 144   2.0000      -0.381706       -10.3867 
 145   2.0000      -0.380470       -10.3531 
 146   2.0000      -0.379950       -10.3390 
 147   2.0000      -0.377938       -10.2842 
 148   2.0000      -0.376019       -10.2320 
 149   2.0000      -0.371104       -10.0983 
 150   2.0000      -0.366705        -9.9785 
 151   2.0000      -0.361806        -9.8452 
 152   2.0000      -0.360973        -9.8226 
 153   2.0000      -0.357831        -9.7371 
 154   2.0000      -0.356082        -9.6895 
 155   2.0000      -0.353597        -9.6219 
 156   2.0000      -0.353284        -9.6133 
 157   2.0000      -0.351994        -9.5782 
 158   2.0000      -0.349494        -9.5102 
 159   2.0000      -0.348662        -9.4876 
 160   2.0000      -0.348231        -9.4758 
 161   2.0000      -0.347277        -9.4499 
 162   2.0000      -0.343169        -9.3381 
 163   2.0000      -0.339317        -9.2333 
 164   2.0000      -0.337315        -9.1788 
 165   2.0000      -0.337124        -9.1736 
 166   2.0000      -0.335887        -9.1400 
 167   2.0000      -0.335299        -9.1240 
 168   2.0000      -0.332306        -9.0425 
 169   2.0000      -0.330898        -9.0042 
 170   2.0000      -0.330334        -8.9889 
 171   2.0000      -0.329983        -8.9793 
 172   2.0000      -0.328460        -8.9379 
 173   2.0000      -0.326145        -8.8749 
 174   2.0000      -0.325150        -8.8478 
 175   2.0000      -0.321035        -8.7358 
 176   2.0000      -0.320560        -8.7229 
 177   2.0000      -0.318217        -8.6591 
 178   2.0000      -0.316552        -8.6138 
 179   2.0000      -0.315584        -8.5875 
 180   2.0000      -0.314993        -8.5714 
 181   2.0000      -0.306876        -8.3505 
 182   2.0000      -0.306768        -8.3476 
 183   2.0000      -0.295832        -8.0500 
 184   2.0000      -0.284263        -7.7352 
 185   0.0000      -0.059992        -1.6325 
 186   0.0000      -0.033976        -0.9245 
 187   0.0000      -0.025572        -0.6958 
 188   0.0000      -0.023558        -0.6411 
 189   0.0000      -0.015784        -0.4295 
 190   0.0000      -0.009614        -0.2616 
 191   0.0000       0.000535         0.0146 
 192   0.0000       0.001337         0.0364 
 193   0.0000       0.002114         0.0575 
 194   0.0000       0.013501         0.3674 
 195   0.0000       0.016383         0.4458 
 196   0.0000       0.018702         0.5089 
 197   0.0000       0.023181         0.6308 
 198   0.0000       0.027139         0.7385 
 199   0.0000       0.030823         0.8387 
 200   0.0000       0.031419         0.8550 
 201   0.0000       0.034409         0.9363 
 202   0.0000       0.038233         1.0404 
 203   0.0000       0.042656         1.1607 
 204   0.0000       0.044187         1.2024 
 205   0.0000       0.047274         1.2864 
 206   0.0000       0.048635         1.3234 
 207   0.0000       0.051610         1.4044 
 208   0.0000       0.055210         1.5023 
 209   0.0000       0.056496         1.5373 
 210   0.0000       0.060628         1.6498 
 211   0.0000       0.063356         1.7240 
 212   0.0000       0.064620         1.7584 
 213   0.0000       0.067068         1.8250 
 214   0.0000       0.069316         1.8862 
 215   0.0000       0.070868         1.9284 
 216   0.0000       0.072859         1.9826 
 217   0.0000       0.075873         2.0646 
 218   0.0000       0.079225         2.1558 
 219   0.0000       0.080949         2.2027 
 220   0.0000       0.083675         2.2769 
 221   0.0000       0.084924         2.3109 
 222   0.0000       0.087058         2.3690 
 223   0.0000       0.087965         2.3937 
 224   0.0000       0.090019         2.4495 
 225   0.0000       0.091316         2.4848 
 226   0.0000       0.093996         2.5578 
 227   0.0000       0.094831         2.5805 
 228   0.0000       0.097946         2.6653 
 229   0.0000       0.098556         2.6819 
 230   0.0000       0.100795         2.7428 
 231   0.0000       0.102594         2.7917 
 232   0.0000       0.104374         2.8402 
 233   0.0000       0.105303         2.8654 
 234   0.0000       0.108486         2.9521 
 235   0.0000       0.109139         2.9698 
 236   0.0000       0.110843         3.0162 
 237   0.0000       0.114134         3.1057 
 238   0.0000       0.116289         3.1644 
 239   0.0000       0.117018         3.1842 
 240   0.0000       0.118182         3.2159 
 241   0.0000       0.119184         3.2432 
 242   0.0000       0.120946         3.2911 
 243   0.0000       0.122357         3.3295 
 244   0.0000       0.123585         3.3629 
 245   0.0000       0.124307         3.3826 
 246   0.0000       0.125777         3.4226 
 247   0.0000       0.127213         3.4616 
 248   0.0000       0.128199         3.4885 
 249   0.0000       0.128768         3.5040 
 250   0.0000       0.130832         3.5601 
 251   0.0000       0.131799         3.5864 
 252   0.0000       0.132932         3.6173 
 253   0.0000       0.134613         3.6630 
 254   0.0000       0.136127         3.7042 
 255   0.0000       0.137912         3.7528 
 256   0.0000       0.138715         3.7746 
 257   0.0000       0.140401         3.8205 
 258   0.0000       0.141713         3.8562 
 259   0.0000       0.143433         3.9030 
 260   0.0000       0.144041         3.9195 
 261   0.0000       0.145105         3.9485 
 262   0.0000       0.147853         4.0233 
 263   0.0000       0.148627         4.0444 
 264   0.0000       0.151657         4.1268 
 265   0.0000       0.151906         4.1336 
 266   0.0000       0.152227         4.1423 
 267   0.0000       0.153058         4.1649 
 268   0.0000       0.155690         4.2365 
 269   0.0000       0.156334         4.2541 
 270   0.0000       0.157561         4.2875 
 271   0.0000       0.159113         4.3297 
 272   0.0000       0.161377         4.3913 
 273   0.0000       0.161959         4.4071 
 274   0.0000       0.163130         4.4390 
 275   0.0000       0.164431         4.4744 
 276   0.0000       0.166487         4.5303 
 277   0.0000       0.167656         4.5622 
 278   0.0000       0.169072         4.6007 
 279   0.0000       0.170991         4.6529 
 280   0.0000       0.171305         4.6614 
 281   0.0000       0.172378         4.6906 
 282   0.0000       0.173316         4.7162 
 283   0.0000       0.174784         4.7561 
 284   0.0000       0.175139         4.7658 
 285   0.0000       0.176979         4.8158 
 286   0.0000       0.178176         4.8484 
 287   0.0000       0.179062         4.8725 
 288   0.0000       0.181021         4.9258 
 289   0.0000       0.182137         4.9562 
 290   0.0000       0.182946         4.9782 
 291   0.0000       0.184096         5.0095 
 292   0.0000       0.184620         5.0238 
 293   0.0000       0.186644         5.0788 
 294   0.0000       0.187927         5.1137 
 295   0.0000       0.190549         5.1851 
 296   0.0000       0.190941         5.1958 
 297   0.0000       0.192928         5.2498 
 298   0.0000       0.194946         5.3048 
 299   0.0000       0.195711         5.3256 
 300   0.0000       0.197998         5.3878 
 301   0.0000       0.198390         5.3985 
 302   0.0000       0.199479         5.4281 
 303   0.0000       0.200258         5.4493 
 304   0.0000       0.202316         5.5053 
 305   0.0000       0.203334         5.5330 
 306   0.0000       0.204529         5.5655 
 307   0.0000       0.205363         5.5882 
 308   0.0000       0.207549         5.6477 
 309   0.0000       0.209138         5.6909 
 310   0.0000       0.210273         5.7218 
 311   0.0000       0.211302         5.7498 
 312   0.0000       0.213712         5.8154 
 313   0.0000       0.214724         5.8429 
 314   0.0000       0.216803         5.8995 
 315   0.0000       0.217717         5.9244 
 316   0.0000       0.218694         5.9510 
 317   0.0000       0.219497         5.9728 
 318   0.0000       0.220607         6.0030 
 319   0.0000       0.221252         6.0206 
 320   0.0000       0.222923         6.0660 
 321   0.0000       0.224473         6.1082 
 322   0.0000       0.224664         6.1134 
 323   0.0000       0.227270         6.1843 
 324   0.0000       0.228282         6.2119 
 325   0.0000       0.229540         6.2461 
 326   0.0000       0.231332         6.2949 
 327   0.0000       0.231567         6.3012 
 328   0.0000       0.234753         6.3880 
 329   0.0000       0.235686         6.4134 
 330   0.0000       0.236347         6.4313 
 331   0.0000       0.238171         6.4810 
 332   0.0000       0.240327         6.5396 
 333   0.0000       0.240996         6.5578 
 334   0.0000       0.243453         6.6247 
 335   0.0000       0.245388         6.6773 
 336   0.0000       0.246251         6.7008 
 337   0.0000       0.247171         6.7259 
 338   0.0000       0.250227         6.8090 
 339   0.0000       0.251785         6.8514 
 340   0.0000       0.253063         6.8862 
 341   0.0000       0.253845         6.9075 
 342   0.0000       0.256496         6.9796 
 343   0.0000       0.258052         7.0220 
 344   0.0000       0.260242         7.0815 
 345   0.0000       0.261996         7.1293 
 346   0.0000       0.262547         7.1443 
 347   0.0000       0.263182         7.1616 
 348   0.0000       0.263945         7.1823 
 349   0.0000       0.264511         7.1977 
 350   0.0000       0.267774         7.2865 
 351   0.0000       0.268507         7.3064 
 352   0.0000       0.270306         7.3554 
 353   0.0000       0.272484         7.4147 
 354   0.0000       0.273752         7.4492 
 355   0.0000       0.274796         7.4776 
 356   0.0000       0.277272         7.5449 
 357   0.0000       0.277401         7.5485 
 358   0.0000       0.280237         7.6256 
 359   0.0000       0.281320         7.6551 
 360   0.0000       0.283505         7.7146 
 361   0.0000       0.284949         7.7539 
 362   0.0000       0.286742         7.8027 
 363   0.0000       0.288062         7.8386 
 364   0.0000       0.290361         7.9011 
 365   0.0000       0.294318         8.0088 
 366   0.0000       0.294834         8.0228 
 367   0.0000       0.297680         8.1003 
 368   0.0000       0.298310         8.1174 
 369   0.0000       0.299310         8.1446 
 370   0.0000       0.303048         8.2464 
 371   0.0000       0.305705         8.3187 
 372   0.0000       0.307147         8.3579 
 373   0.0000       0.308387         8.3916 
 374   0.0000       0.309795         8.4300 
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 1703   0.0000       3.749190       102.0207 
 1704   0.0000       3.754982       102.1783 
 1705   0.0000       3.756373       102.2161 
 1706   0.0000       3.757312       102.2417 
 1707   0.0000       3.763326       102.4053 
 1708   0.0000       3.765309       102.4593 
 1709   0.0000       3.766929       102.5034 
 1710   0.0000       3.767582       102.5211 
 1711   0.0000       3.771421       102.6256 
 1712   0.0000       3.773012       102.6689 
 1713   0.0000       3.775418       102.7343 
 1714   0.0000       3.777640       102.7948 
 1715   0.0000       3.780969       102.8854 
 1716   0.0000       3.783781       102.9619 
 1717   0.0000       3.784711       102.9872 
 1718   0.0000       3.788448       103.0889 
 1719   0.0000       3.791607       103.1749 
 1720   0.0000       3.793863       103.2363 
 1721   0.0000       3.797913       103.3465 
 1722   0.0000       3.800395       103.4140 
 1723   0.0000       3.804313       103.5206 
 1724   0.0000       3.806507       103.5803 
 1725   0.0000       3.808678       103.6394 
 1726   0.0000       3.809814       103.6703 
 1727   0.0000       3.813415       103.7683 
 1728   0.0000       3.816705       103.8578 
 1729   0.0000       3.819882       103.9443 
 1730   0.0000       3.825567       104.0990 
 1731   0.0000       3.827322       104.1467 
 1732   0.0000       3.831483       104.2600 
 1733   0.0000       3.833458       104.3137 
 1734   0.0000       3.838501       104.4509 
 1735   0.0000       3.839881       104.4885 
 1736   0.0000       3.842398       104.5570 
 1737   0.0000       3.843435       104.5852 
 1738   0.0000       3.846455       104.6674 
 1739   0.0000       3.848656       104.7273 
 1740   0.0000       3.851244       104.7977 
 1741   0.0000       3.852051       104.8196 
 1742   0.0000       3.854642       104.8901 
 1743   0.0000       3.858545       104.9963 
 1744   0.0000       3.860327       105.0448 
 1745   0.0000       3.862398       105.1012 
 1746   0.0000       3.865562       105.1873 
 1747   0.0000       3.866952       105.2251 
 1748   0.0000       3.869958       105.3069 
 1749   0.0000       3.874725       105.4366 
 1750   0.0000       3.877527       105.5129 
 1751   0.0000       3.878766       105.5466 
 1752   0.0000       3.879346       105.5624 
 1753   0.0000       3.883048       105.6631 
 1754   0.0000       3.885760       105.7369 
 1755   0.0000       3.886914       105.7683 
 1756   0.0000       3.887620       105.7875 
 1757   0.0000       3.891544       105.8943 
 1758   0.0000       3.893471       105.9467 
 1759   0.0000       3.894065       105.9629 
 1760   0.0000       3.900963       106.1506 
 1761   0.0000       3.901933       106.1770 
 1762   0.0000       3.904330       106.2422 
 1763   0.0000       3.907296       106.3229 
 1764   0.0000       3.907878       106.3388 
 1765   0.0000       3.909075       106.3713 
 1766   0.0000       3.911540       106.4384 
 1767   0.0000       3.913952       106.5041 
 1768   0.0000       3.915539       106.5472 
 1769   0.0000       3.918222       106.6202 
 1770   0.0000       3.918898       106.6386 
 1771   0.0000       3.924686       106.7961 
 1772   0.0000       3.927220       106.8651 
 1773   0.0000       3.928672       106.9046 
 1774   0.0000       3.929271       106.9209 
 1775   0.0000       3.930573       106.9563 
 1776   0.0000       3.932833       107.0178 
 1777   0.0000       3.933833       107.0450 
 1778   0.0000       3.935734       107.0968 
 1779   0.0000       3.938996       107.1855 
 1780   0.0000       3.940950       107.2387 
 1781   0.0000       3.941996       107.2672 
 1782   0.0000       3.944651       107.3394 
 1783   0.0000       3.946867       107.3997 
 1784   0.0000       3.947719       107.4229 
 1785   0.0000       3.948981       107.4572 
 1786   0.0000       3.950458       107.4974 
 1787   0.0000       3.952742       107.5596 
 1788   0.0000       3.954715       107.6133 
 1789   0.0000       3.956820       107.6705 
 1790   0.0000       3.960214       107.7629 
 1791   0.0000       3.961306       107.7926 
 1792   0.0000       3.963609       107.8553 
 1793   0.0000       3.965762       107.9139 
 1794   0.0000       3.966916       107.9453 
 1795   0.0000       3.968904       107.9994 
 1796   0.0000       3.970700       108.0482 
 1797   0.0000       3.974015       108.1385 
 1798   0.0000       3.974489       108.1513 
 1799   0.0000       3.975082       108.1675 
 1800   0.0000       3.977717       108.2392 
 1801   0.0000       3.978367       108.2569 
 1802   0.0000       3.982984       108.3825 
 1803   0.0000       3.983477       108.3959 
 1804   0.0000       3.985134       108.4410 
 1805   0.0000       3.986723       108.4843 
 1806   0.0000       3.988299       108.5271 
 1807   0.0000       3.989679       108.5647 
 1808   0.0000       3.991458       108.6131 
 1809   0.0000       3.993983       108.6818 
 1810   0.0000       3.997801       108.7857 
 1811   0.0000       3.998759       108.8118 
 1812   0.0000       4.000938       108.8711 
 1813   0.0000       4.002106       108.9028 
 1814   0.0000       4.003418       108.9385 
 1815   0.0000       4.004784       108.9757 
 1816   0.0000       4.008241       109.0698 
 1817   0.0000       4.009042       109.0916 
 1818   0.0000       4.011140       109.1487 
 1819   0.0000       4.014326       109.2354 
 1820   0.0000       4.016002       109.2810 
 1821   0.0000       4.017062       109.3098 
 1822   0.0000       4.020711       109.4091 
 1823   0.0000       4.021914       109.4418 
 1824   0.0000       4.024403       109.5096 
 1825   0.0000       4.026047       109.5543 
 1826   0.0000       4.026383       109.5634 
 1827   0.0000       4.030846       109.6849 
 1828   0.0000       4.033174       109.7482 
 1829   0.0000       4.035446       109.8101 
 1830   0.0000       4.035980       109.8246 
 1831   0.0000       4.038164       109.8840 
 1832   0.0000       4.039758       109.9274 
 1833   0.0000       4.042047       109.9897 
 1834   0.0000       4.044278       110.0504 
 1835   0.0000       4.044650       110.0605 
 1836   0.0000       4.045997       110.0972 
 1837   0.0000       4.048612       110.1683 
 1838   0.0000       4.051365       110.2433 
 1839   0.0000       4.052156       110.2648 
 1840   0.0000       4.053961       110.3139 
 1841   0.0000       4.054749       110.3353 
 1842   0.0000       4.057348       110.4061 
 1843   0.0000       4.059588       110.4670 
 1844   0.0000       4.061260       110.5125 
 1845   0.0000       4.063409       110.5710 
 1846   0.0000       4.065393       110.6250 
 1847   0.0000       4.067145       110.6726 
 1848   0.0000       4.067958       110.6948 
 1849   0.0000       4.070389       110.7609 
 1850   0.0000       4.072279       110.8124 
 1851   0.0000       4.074490       110.8725 
 1852   0.0000       4.076048       110.9149 
 1853   0.0000       4.077569       110.9563 
 1854   0.0000       4.078421       110.9795 
 1855   0.0000       4.080002       111.0225 
 1856   0.0000       4.082225       111.0830 
 1857   0.0000       4.082752       111.0973 
 1858   0.0000       4.086389       111.1963 
 1859   0.0000       4.087397       111.2237 
 1860   0.0000       4.091016       111.3222 
 1861   0.0000       4.093020       111.3767 
 1862   0.0000       4.095851       111.4538 
 1863   0.0000       4.097589       111.5011 
 1864   0.0000       4.100471       111.5795 
 1865   0.0000       4.104040       111.6766 
 1866   0.0000       4.105246       111.7094 
 1867   0.0000       4.106411       111.7411 
 1868   0.0000       4.108427       111.7960 
 1869   0.0000       4.111465       111.8787 
 1870   0.0000       4.112004       111.8933 
 1871   0.0000       4.114074       111.9496 
 1872   0.0000       4.116395       112.0128 
 1873   0.0000       4.116747       112.0224 
 1874   0.0000       4.119679       112.1022 
 1875   0.0000       4.121099       112.1408 
 1876   0.0000       4.121291       112.1460 
 1877   0.0000       4.126983       112.3009 
 1878   0.0000       4.128872       112.3523 
 1879   0.0000       4.130644       112.4005 
 1880   0.0000       4.134747       112.5122 
 1881   0.0000       4.136615       112.5630 
 1882   0.0000       4.136872       112.5700 
 1883   0.0000       4.139438       112.6398 
 1884   0.0000       4.142503       112.7232 
 1885   0.0000       4.143090       112.7392 
 1886   0.0000       4.146113       112.8215 
 1887   0.0000       4.148303       112.8811 
 1888   0.0000       4.150286       112.9350 
 1889   0.0000       4.151847       112.9775 
 1890   0.0000       4.154669       113.0543 
 1891   0.0000       4.158108       113.1479 
 1892   0.0000       4.160742       113.2196 
 1893   0.0000       4.161216       113.2324 
 1894   0.0000       4.163880       113.3049 
 1895   0.0000       4.165518       113.3495 
 1896   0.0000       4.168693       113.4359 
 1897   0.0000       4.171015       113.4991 
 1898   0.0000       4.173949       113.5789 
 1899   0.0000       4.175414       113.6188 
 1900   0.0000       4.176174       113.6395 
 1901   0.0000       4.176300       113.6429 
 1902   0.0000       4.178400       113.7000 
 1903   0.0000       4.182992       113.8250 
 1904   0.0000       4.184750       113.8728 
 1905   0.0000       4.186658       113.9248 
 1906   0.0000       4.189362       113.9983 
 1907   0.0000       4.191731       114.0628 
 1908   0.0000       4.196950       114.2048 
 1909   0.0000       4.197722       114.2258 
 1910   0.0000       4.202163       114.3467 
 1911   0.0000       4.204184       114.4017 
 1912   0.0000       4.207890       114.5025 
 1913   0.0000       4.210161       114.5643 
 1914   0.0000       4.213869       114.6652 
 1915   0.0000       4.215865       114.7195 
 1916   0.0000       4.218025       114.7783 
 1917   0.0000       4.222154       114.8907 
 1918   0.0000       4.225351       114.9776 
 1919   0.0000       4.227829       115.0451 
 1920   0.0000       4.228146       115.0537 
 1921   0.0000       4.233101       115.1885 
 1922   0.0000       4.235173       115.2449 
 1923   0.0000       4.237461       115.3072 
 1924   0.0000       4.238652       115.3396 
 1925   0.0000       4.243586       115.4738 
 1926   0.0000       4.246524       115.5538 
 1927   0.0000       4.249073       115.6232 
 1928   0.0000       4.250350       115.6579 
 1929   0.0000       4.254674       115.7756 
 1930   0.0000       4.255887       115.8086 
 1931   0.0000       4.258280       115.8737 
 1932   0.0000       4.261629       115.9648 
 1933   0.0000       4.262589       115.9909 
 1934   0.0000       4.267742       116.1312 
 1935   0.0000       4.268832       116.1608 
 1936   0.0000       4.273056       116.2758 
 1937   0.0000       4.276359       116.3656 
 1938   0.0000       4.277522       116.3973 
 1939   0.0000       4.278930       116.4356 
 1940   0.0000       4.282663       116.5372 
 1941   0.0000       4.288321       116.6911 
 1942   0.0000       4.291918       116.7890 
 1943   0.0000       4.295321       116.8816 
 1944   0.0000       4.298828       116.9771 
 1945   0.0000       4.301051       117.0376 
 1946   0.0000       4.305270       117.1524 
 1947   0.0000       4.308508       117.2405 
 1948   0.0000       4.312192       117.3407 
 1949   0.0000       4.314868       117.4135 
 1950   0.0000       4.317333       117.4806 
 1951   0.0000       4.318976       117.5253 
 1952   0.0000       4.320523       117.5674 
 1953   0.0000       4.323595       117.6510 
 1954   0.0000       4.324851       117.6852 
 1955   0.0000       4.331211       117.8582 
 1956   0.0000       4.334836       117.9569 
 1957   0.0000       4.338073       118.0450 
 1958   0.0000       4.341048       118.1259 
 1959   0.0000       4.346267       118.2679 
 1960   0.0000       4.347546       118.3027 
 1961   0.0000       4.350093       118.3721 
 1962   0.0000       4.351605       118.4132 
 1963   0.0000       4.359631       118.6316 
 1964   0.0000       4.360563       118.6570 
 1965   0.0000       4.364905       118.7751 
 1966   0.0000       4.366512       118.8188 
 1967   0.0000       4.371647       118.9586 
 1968   0.0000       4.376016       119.0775 
 1969   0.0000       4.377435       119.1161 
 1970   0.0000       4.381389       119.2236 
 1971   0.0000       4.386221       119.3551 
 1972   0.0000       4.388556       119.4187 
 1973   0.0000       4.395541       119.6088 
 1974   0.0000       4.398645       119.6932 
 1975   0.0000       4.402380       119.7948 
 1976   0.0000       4.409684       119.9936 
 1977   0.0000       4.412502       120.0703 
 1978   0.0000       4.417464       120.2053 
 1979   0.0000       4.420485       120.2875 
 1980   0.0000       4.423449       120.3682 
 1981   0.0000       4.426660       120.4556 
 1982   0.0000       4.430544       120.5612 
 1983   0.0000       4.438517       120.7782 
 1984   0.0000       4.443570       120.9157 
 1985   0.0000       4.446276       120.9893 
 1986   0.0000       4.448654       121.0540 
 1987   0.0000       4.453789       121.1938 
 1988   0.0000       4.456808       121.2759 
 1989   0.0000       4.461778       121.4112 
 1990   0.0000       4.468428       121.5921 
 1991   0.0000       4.470072       121.6369 
 1992   0.0000       4.479033       121.8807 
 1993   0.0000       4.485461       122.0556 
 1994   0.0000       4.486615       122.0870 
 1995   0.0000       4.490525       122.1934 
 1996   0.0000       4.498237       122.4032 
 1997   0.0000       4.506299       122.6226 
 1998   0.0000       4.508214       122.6747 
 1999   0.0000       4.513416       122.8163 
 2000   0.0000       4.523748       123.0975 
 2001   0.0000       4.529690       123.2591 
 2002   0.0000       4.540409       123.5508 
 2003   0.0000       4.542549       123.6090 
 2004   0.0000       4.548698       123.7764 
 2005   0.0000       4.553617       123.9102 
 2006   0.0000       4.561121       124.1144 
 2007   0.0000       4.563788       124.1870 
 2008   0.0000       4.565856       124.2433 
 2009   0.0000       4.570854       124.3793 
 2010   0.0000       4.576315       124.5279 
 2011   0.0000       4.579248       124.6077 
 2012   0.0000       4.583485       124.7230 
 2013   0.0000       4.586846       124.8144 
 2014   0.0000       4.590049       124.9016 
 2015   0.0000       4.595093       125.0388 
 2016   0.0000       4.601350       125.2091 
 2017   0.0000       4.605509       125.3223 
 2018   0.0000       4.609483       125.4304 
 2019   0.0000       4.622710       125.7903 
 2020   0.0000       4.626361       125.8897 
 2021   0.0000       4.627555       125.9222 
 2022   0.0000       4.634917       126.1225 
 2023   0.0000       4.638282       126.2141 
 2024   0.0000       4.642766       126.3361 
 2025   0.0000       4.643717       126.3620 
 2026   0.0000       4.649175       126.5105 
 2027   0.0000       4.657120       126.7267 
 2028   0.0000       4.659611       126.7945 
 2029   0.0000       4.661305       126.8405 
 2030   0.0000       4.663522       126.9009 
 2031   0.0000       4.667999       127.0227 
 2032   0.0000       4.672407       127.1426 
 2033   0.0000       4.674928       127.2113 
 2034   0.0000       4.677632       127.2848 
 2035   0.0000       4.682749       127.4241 
 2036   0.0000       4.688817       127.5892 
 2037   0.0000       4.692631       127.6930 
 2038   0.0000       4.696686       127.8033 
 2039   0.0000       4.700574       127.9091 
 2040   0.0000       4.703502       127.9888 
 2041   0.0000       4.707261       128.0911 
 2042   0.0000       4.709598       128.1547 
 2043   0.0000       4.713541       128.2620 
 2044   0.0000       4.714279       128.2821 
 2045   0.0000       4.718085       128.3856 
 2046   0.0000       4.721883       128.4890 
 2047   0.0000       4.724569       128.5621 
 2048   0.0000       4.724878       128.5705 
 2049   0.0000       4.727181       128.6331 
 2050   0.0000       4.728119       128.6587 
 2051   0.0000       4.730717       128.7294 
 2052   0.0000       4.731616       128.7538 
 2053   0.0000       4.734281       128.8263 
 2054   0.0000       4.735990       128.8729 
 2055   0.0000       4.742356       129.0461 
 2056   0.0000       4.745767       129.1389 
 2057   0.0000       4.747787       129.1938 
 2058   0.0000       4.751711       129.3006 
 2059   0.0000       4.755565       129.4055 
 2060   0.0000       4.758150       129.4758 
 2061   0.0000       4.759871       129.5227 
 2062   0.0000       4.760830       129.5488 
 2063   0.0000       4.766118       129.6927 
 2064   0.0000       4.769269       129.7784 
 2065   0.0000       4.771472       129.8383 
 2066   0.0000       4.772164       129.8572 
 2067   0.0000       4.775123       129.9377 
 2068   0.0000       4.776046       129.9628 
 2069   0.0000       4.778512       130.0299 
 2070   0.0000       4.782873       130.1486 
 2071   0.0000       4.783316       130.1607 
 2072   0.0000       4.784938       130.2048 
 2073   0.0000       4.786122       130.2370 
 2074   0.0000       4.791175       130.3745 
 2075   0.0000       4.794578       130.4671 
 2076   0.0000       4.795184       130.4836 
 2077   0.0000       4.798244       130.5669 
 2078   0.0000       4.799225       130.5935 
 2079   0.0000       4.800823       130.6370 
 2080   0.0000       4.806996       130.8050 
 2081   0.0000       4.810187       130.8919 
 2082   0.0000       4.812557       130.9563 
 2083   0.0000       4.815458       131.0353 
 2084   0.0000       4.816899       131.0745 
 2085   0.0000       4.819604       131.1481 
 2086   0.0000       4.820760       131.1795 
 2087   0.0000       4.823527       131.2549 
 2088   0.0000       4.825465       131.3076 
 2089   0.0000       4.830838       131.4538 
 2090   0.0000       4.834047       131.5411 
 2091   0.0000       4.834990       131.5668 
 2092   0.0000       4.836376       131.6045 
 2093   0.0000       4.837685       131.6401 
 2094   0.0000       4.842599       131.7738 
 2095   0.0000       4.845318       131.8478 
 2096   0.0000       4.846165       131.8709 
 2097   0.0000       4.847587       131.9095 
 2098   0.0000       4.850776       131.9963 
 2099   0.0000       4.852127       132.0331 
 2100   0.0000       4.856019       132.1390 
 2101   0.0000       4.858902       132.2174 
 2102   0.0000       4.862559       132.3170 
 2103   0.0000       4.865224       132.3895 
 2104   0.0000       4.873048       132.6024 
 2105   0.0000       4.875529       132.6699 
 2106   0.0000       4.879892       132.7886 
 2107   0.0000       4.881978       132.8454 
 2108   0.0000       4.883309       132.8816 
 2109   0.0000       4.884231       132.9067 
 2110   0.0000       4.886153       132.9590 
 2111   0.0000       4.887142       132.9859 
 2112   0.0000       4.889935       133.0619 
 2113   0.0000       4.890715       133.0831 
 2114   0.0000       4.892451       133.1304 
 2115   0.0000       4.895635       133.2170 
 2116   0.0000       4.899837       133.3313 
 2117   0.0000       4.902942       133.4158 
 2118   0.0000       4.903726       133.4372 
 2119   0.0000       4.908496       133.5670 
 2120   0.0000       4.910693       133.6267 
 2121   0.0000       4.914756       133.7373 
 2122   0.0000       4.916753       133.7916 
 2123   0.0000       4.921953       133.9331 
 2124   0.0000       4.923238       133.9681 
 2125   0.0000       4.927662       134.0885 
 2126   0.0000       4.929345       134.1343 
 2127   0.0000       4.931949       134.2052 
 2128   0.0000       4.934152       134.2651 
 2129   0.0000       4.937076       134.3447 
 2130   0.0000       4.943813       134.5280 
 2131   0.0000       4.946976       134.6141 
 2132   0.0000       4.950398       134.7072 
 2133   0.0000       4.951875       134.7474 
 2134   0.0000       4.955435       134.8442 
 2135   0.0000       4.958334       134.9231 
 2136   0.0000       4.961714       135.0151 
 2137   0.0000       4.963506       135.0639 
 2138   0.0000       4.965770       135.1255 
 2139   0.0000       4.966899       135.1562 
 2140   0.0000       4.970513       135.2545 
 2141   0.0000       4.973758       135.3428 
 2142   0.0000       4.977480       135.4441 
 2143   0.0000       4.979981       135.5122 
 2144   0.0000       4.984362       135.6314 
 2145   0.0000       4.986729       135.6958 
 2146   0.0000       4.989077       135.7597 
 2147   0.0000       4.994340       135.9029 
 2148   0.0000       4.997442       135.9873 
 2149   0.0000       5.000457       136.0694 
 2150   0.0000       5.001768       136.1050 
 2151   0.0000       5.006915       136.2451 
 2152   0.0000       5.013624       136.4277 
 2153   0.0000       5.018115       136.5499 
 2154   0.0000       5.020290       136.6090 
 2155   0.0000       5.022329       136.6645 
 2156   0.0000       5.023083       136.6850 
 2157   0.0000       5.034358       136.9918 
 2158   0.0000       5.037321       137.0725 
 2159   0.0000       5.041547       137.1875 
 2160   0.0000       5.046877       137.3325 
 2161   0.0000       5.050516       137.4315 
 2162   0.0000       5.052073       137.4739 
 2163   0.0000       5.060042       137.6907 
 2164   0.0000       5.065134       137.8293 
 2165   0.0000       5.069373       137.9447 
 2166   0.0000       5.071388       137.9995 
 2167   0.0000       5.073736       138.0634 
 2168   0.0000       5.083821       138.3378 
 2169   0.0000       5.089616       138.4955 
 2170   0.0000       5.089773       138.4998 
 2171   0.0000       5.092335       138.5695 
 2172   0.0000       5.095423       138.6535 
 2173   0.0000       5.097586       138.7124 
 2174   0.0000       5.106845       138.9643 
 2175   0.0000       5.118164       139.2723 
 2176   0.0000       5.119923       139.3202 
 2177   0.0000       5.122652       139.3944 
 2178   0.0000       5.127773       139.5338 
 2179   0.0000       5.132159       139.6531 
 2180   0.0000       5.134683       139.7218 
 2181   0.0000       5.146985       140.0566 
 2182   0.0000       5.147910       140.0818 
 2183   0.0000       5.151890       140.1901 
 2184   0.0000       5.155678       140.2931 
 2185   0.0000       5.164424       140.5311 
 2186   0.0000       5.166075       140.5760 
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 2188   0.0000       5.174202       140.7972 
 2189   0.0000       5.175969       140.8453 
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 2191   0.0000       5.190440       141.2390 
 2192   0.0000       5.200523       141.5134 
 2193   0.0000       5.202255       141.5605 
 2194   0.0000       5.205014       141.6356 
 2195   0.0000       5.211290       141.8064 
 2196   0.0000       5.213510       141.8668 
 2197   0.0000       5.218599       142.0053 
 2198   0.0000       5.219917       142.0412 
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 2200   0.0000       5.230118       142.3187 
 2201   0.0000       5.248146       142.8093 
 2202   0.0000       5.252736       142.9342 
 2203   0.0000       5.253406       142.9524 
 2204   0.0000       5.264198       143.2461 
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 2206   0.0000       5.274219       143.5188 
 2207   0.0000       5.280521       143.6903 
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 2209   0.0000       5.288010       143.8941 
 2210   0.0000       5.295961       144.1104 
 2211   0.0000       5.297154       144.1429 
 2212   0.0000       5.298397       144.1767 
 2213   0.0000       5.304876       144.3530 
 2214   0.0000       5.308984       144.4648 
 2215   0.0000       5.310115       144.4956 
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 2218   0.0000       5.333734       145.1383 
 2219   0.0000       5.334825       145.1680 
 2220   0.0000       5.345696       145.4638 
 2221   0.0000       5.347091       145.5017 
 2222   0.0000       5.366373       146.0264 
 2223   0.0000       5.376477       146.3014 
 2224   0.0000       5.377746       146.3359 
 2225   0.0000       5.381604       146.4409 
 2226   0.0000       5.392837       146.7466 
 2227   0.0000       5.399149       146.9183 
 2228   0.0000       5.399387       146.9248 
 2229   0.0000       5.402678       147.0143 
 2230   0.0000       5.405414       147.0888 
 2231   0.0000       5.413914       147.3201 
 2232   0.0000       5.420382       147.4961 
 2233   0.0000       5.432640       147.8296 
 2234   0.0000       5.440783       148.0512 
 2235   0.0000       5.452343       148.3658 
 2236   0.0000       5.460711       148.5935 
 2237   0.0000       5.467490       148.7780 
 2238   0.0000       5.474191       148.9603 
 2239   0.0000       5.480212       149.1242 
 2240   0.0000       5.488956       149.3621 
 2241   0.0000       5.492901       149.4694 
 2242   0.0000       5.496786       149.5752 
 2243   0.0000       5.510810       149.9568 
 2244   0.0000       5.528170       150.4292 
 2245   0.0000       5.539702       150.7429 
 2246   0.0000       5.551373       151.0605 
 2247   0.0000       5.554892       151.1563 
 2248   0.0000       5.558120       151.2441 
 2249   0.0000       5.574857       151.6996 
 2250   0.0000       5.578842       151.8080 
 2251   0.0000       5.585945       152.0013 
 2252   0.0000       5.591570       152.1544 
 2253   0.0000       5.596556       152.2900 
 2254   0.0000       5.630055       153.2016 
 2255   0.0000       5.640908       153.4969 
 2256   0.0000       5.650892       153.7686 
 2257   0.0000       5.659293       153.9972 
 2258   0.0000       5.665385       154.1630 
 2259   0.0000       5.666471       154.1925 
 2260   0.0000       5.671675       154.3341 
 2261   0.0000       5.684772       154.6905 
 2262   0.0000       5.692917       154.9122 
 2263   0.0000       5.706137       155.2719 
 2264   0.0000       5.713254       155.4655 
 2265   0.0000       5.715205       155.5186 
 2266   0.0000       5.724369       155.7680 
 2267   0.0000       5.732263       155.9828 
 2268   0.0000       5.739809       156.1881 
 2269   0.0000       5.740034       156.1943 
 2270   0.0000       5.751679       156.5111 
 2271   0.0000       5.763061       156.8209 
 2272   0.0000       5.774110       157.1215 
 2273   0.0000       5.776836       157.1957 
 2274   0.0000       5.788057       157.5010 
 2275   0.0000       5.793860       157.6590 
 2276   0.0000       5.801304       157.8615 
 2277   0.0000       5.803455       157.9200 
 2278   0.0000       5.809855       158.0942 
 2279   0.0000       5.815587       158.2502 
 2280   0.0000       5.819779       158.3642 
 2281   0.0000       5.829261       158.6222 
 2282   0.0000       5.838102       158.8628 
 2283   0.0000       5.846988       159.1046 
 2284   0.0000       5.858172       159.4090 
 2285   0.0000       5.870807       159.7528 
 2286   0.0000       5.879314       159.9843 
 2287   0.0000       5.886826       160.1887 
 2288   0.0000       5.895863       160.4346 
 2289   0.0000       5.906738       160.7305 
 2290   0.0000       5.928949       161.3349 
 2291   0.0000       5.942605       161.7065 
 2292   0.0000       5.947551       161.8411 
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 2294   0.0000       5.968491       162.4109 
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 2297   0.0000       5.984141       162.8367 
 2298   0.0000       5.989495       162.9824 
 2299   0.0000       5.993983       163.1046 
 2300   0.0000       6.000694       163.2872 
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 2306   0.0000       6.015587       163.6924 
 2307   0.0000       6.018826       163.7806 
 2308   0.0000       6.023045       163.8954 
 2309   0.0000       6.026679       163.9943 
 2310   0.0000       6.030095       164.0872 
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 2312   0.0000       6.033676       164.1847 
 2313   0.0000       6.038857       164.3256 
 2314   0.0000       6.039123       164.3329 
 2315   0.0000       6.045243       164.4994 
 2316   0.0000       6.047090       164.5497 
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 2320   0.0000       6.059588       164.8898 
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 2325   0.0000       6.073154       165.2589 
 2326   0.0000       6.074517       165.2960 
 2327   0.0000       6.075544       165.3240 
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 2329   0.0000       6.087471       165.6485 
 2330   0.0000       6.091185       165.7496 
 2331   0.0000       6.093812       165.8211 
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 2333   0.0000       6.105525       166.1398 
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 2335   0.0000       6.111515       166.3028 
 2336   0.0000       6.115007       166.3978 
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 2338   0.0000       6.124459       166.6550 
 2339   0.0000       6.131200       166.8384 
 2340   0.0000       6.137469       167.0090 
 2341   0.0000       6.145221       167.2200 
 2342   0.0000       6.149377       167.3331 
 2343   0.0000       6.150963       167.3762 
 2344   0.0000       6.153454       167.4440 
 2345   0.0000       6.162085       167.6789 
 2346   0.0000       6.167141       167.8164 
 2347   0.0000       6.171011       167.9218 
 2348   0.0000       6.176942       168.0831 
 2349   0.0000       6.182870       168.2445 
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 2353   0.0000       6.199513       168.6973 
 2354   0.0000       6.203962       168.8184 
 2355   0.0000       6.208965       168.9545 
 2356   0.0000       6.219486       169.2408 
 2357   0.0000       6.222694       169.3281 
 2358   0.0000       6.229617       169.5165 
 2359   0.0000       6.240651       169.8168 
 2360   0.0000       6.245380       169.9454 
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 2362   0.0000       6.261978       170.3971 
 2363   0.0000       6.267097       170.5364 
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 2365   0.0000       6.279332       170.8693 
 2366   0.0000       6.284418       171.0077 
 2367   0.0000       6.301984       171.4857 
 2368   0.0000       6.305129       171.5713 
 2369   0.0000       6.310700       171.7229 
 2370   0.0000       6.314189       171.8178 
 2371   0.0000       6.328335       172.2028 
 2372   0.0000       6.332284       172.3102 
 2373   0.0000       6.333915       172.3546 
 2374   0.0000       6.335544       172.3989 
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 2377   0.0000       6.348605       172.7543 
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 2386   0.0000       6.396976       174.0706 
 2387   0.0000       6.407305       174.3516 
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 2389   0.0000       6.417937       174.6410 
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 2391   0.0000       6.433905       175.0755 
 2392   0.0000       6.435916       175.1302 
 2393   0.0000       6.438825       175.2093 
 2394   0.0000       6.446635       175.4218 
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 2396   0.0000       6.456749       175.6971 
 2397   0.0000       6.461626       175.8298 
 2398   0.0000       6.468960       176.0294 
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 2400   0.0000       6.485746       176.4861 
 2401   0.0000       6.486444       176.5051 
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 2404   0.0000       6.521900       177.4699 
 2405   0.0000       6.525878       177.5782 
 2406   0.0000       6.537899       177.9053 
 2407   0.0000       6.540306       177.9708 
 2408   0.0000       6.543021       178.0447 
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 2427   0.0000       6.590739       179.3431 
 2428   0.0000       6.593810       179.4267 
 2429   0.0000       6.595224       179.4652 
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 2437   0.0000       6.613245       179.9555 
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 2440   0.0000       6.620282       180.1470 
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 2446   0.0000       6.633695       180.5120 
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 2449   0.0000       6.640780       180.7048 
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 2453   0.0000       6.647352       180.8836 
 2454   0.0000       6.650059       180.9573 
 2455   0.0000       6.650770       180.9766 
 2456   0.0000       6.652797       181.0318 
 2457   0.0000       6.654757       181.0851 
 2458   0.0000       6.658029       181.1742 
 2459   0.0000       6.659596       181.2168 
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 2497   0.0000       6.730302       183.1408 
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 2515   0.0000       6.766733       184.1322 
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 2522   0.0000       6.779132       184.4696 
 2523   0.0000       6.782321       184.5563 
 2524   0.0000       6.782849       184.5707 
 2525   0.0000       6.785535       184.6438 
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 2534   0.0000       6.806786       185.2221 
 2535   0.0000       6.808688       185.2738 
 2536   0.0000       6.812078       185.3661 
 2537   0.0000       6.813307       185.3995 
 2538   0.0000       6.814793       185.4400 
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 2541   0.0000       6.818932       185.5526 
 2542   0.0000       6.819952       185.5803 
 2543   0.0000       6.822725       185.6558 
 2544   0.0000       6.828193       185.8046 
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 2546   0.0000       6.829060       185.8282 
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 2549   0.0000       6.836129       186.0205 
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 2552   0.0000       6.842970       186.2067 
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 2556   0.0000       6.852524       186.4667 
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 2558   0.0000       6.858657       186.6335 
 2559   0.0000       6.860377       186.6803 
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 2561   0.0000       6.866665       186.8514 
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 2563   0.0000       6.871100       186.9721 
 2564   0.0000       6.872592       187.0127 
 2565   0.0000       6.875977       187.1049 
 2566   0.0000       6.880299       187.2225 
 2567   0.0000       6.882647       187.2864 
 2568   0.0000       6.883575       187.3116 
 2569   0.0000       6.887359       187.4146 
 2570   0.0000       6.888548       187.4469 
 2571   0.0000       6.893001       187.5681 
 2572   0.0000       6.895458       187.6349 
 2573   0.0000       6.897354       187.6865 
 2574   0.0000       6.898510       187.7180 
 2575   0.0000       6.903192       187.8454 
 2576   0.0000       6.905834       187.9173 
 2577   0.0000       6.908528       187.9906 
 2578   0.0000       6.914588       188.1555 
 2579   0.0000       6.915135       188.1704 
 2580   0.0000       6.918783       188.2697 
 2581   0.0000       6.923683       188.4030 
 2582   0.0000       6.925416       188.4501 
 2583   0.0000       6.928594       188.5366 
 2584   0.0000       6.933152       188.6607 
 2585   0.0000       6.937746       188.7857 
 2586   0.0000       6.940964       188.8732 
 2587   0.0000       6.945307       188.9914 
 2588   0.0000       6.949830       189.1145 
 2589   0.0000       6.955208       189.2608 
 2590   0.0000       6.957303       189.3178 
 2591   0.0000       6.961044       189.4196 
 2592   0.0000       6.963190       189.4780 
 2593   0.0000       6.968945       189.6346 
 2594   0.0000       6.973130       189.7485 
 2595   0.0000       6.976227       189.8328 
 2596   0.0000       6.986777       190.1199 
 2597   0.0000       6.990021       190.2081 
 2598   0.0000       6.991363       190.2446 
 2599   0.0000       6.996857       190.3942 
 2600   0.0000       7.001678       190.5253 
 2601   0.0000       7.005819       190.6380 
 2602   0.0000       7.011962       190.8052 
 2603   0.0000       7.020022       191.0245 
 2604   0.0000       7.025050       191.1613 
 2605   0.0000       7.028736       191.2616 
 2606   0.0000       7.031179       191.3281 
 2607   0.0000       7.035877       191.4559 
 2608   0.0000       7.037162       191.4909 
 2609   0.0000       7.042663       191.6406 
 2610   0.0000       7.055384       191.9868 
 2611   0.0000       7.058716       192.0774 
 2612   0.0000       7.060448       192.1245 
 2613   0.0000       7.064649       192.2389 
 2614   0.0000       7.068459       192.3426 
 2615   0.0000       7.082251       192.7179 
 2616   0.0000       7.092521       192.9973 
 2617   0.0000       7.093194       193.0156 
 2618   0.0000       7.097265       193.1264 
 2619   0.0000       7.115116       193.6121 
 2620   0.0000       7.117935       193.6889 
 2621   0.0000       7.124152       193.8580 
 2622   0.0000       7.127897       193.9599 
 2623   0.0000       7.131589       194.0604 
 2624   0.0000       7.133483       194.1120 
 2625   0.0000       7.145358       194.4351 
 2626   0.0000       7.151361       194.5984 
 2627   0.0000       7.154889       194.6944 
 2628   0.0000       7.163219       194.9211 
 2629   0.0000       7.181145       195.4089 
 2630   0.0000       7.193080       195.7337 
 2631   0.0000       7.196425       195.8247 
 2632   0.0000       7.206082       196.0875 
 2633   0.0000       7.209111       196.1699 
 2634   0.0000       7.217611       196.4012 
 2635   0.0000       7.224839       196.5979 
 2636   0.0000       7.227110       196.6597 
 2637   0.0000       7.234800       196.8689 
 2638   0.0000       7.238076       196.9581 
 2639   0.0000       7.241779       197.0588 
 2640   0.0000       7.245443       197.1585 
 2641   0.0000       7.250181       197.2875 
 2642   0.0000       7.262811       197.6311 
 2643   0.0000       7.269363       197.8094 
 2644   0.0000       7.274275       197.9431 
 2645   0.0000       7.276302       197.9983 
 2646   0.0000       7.278735       198.0644 
 2647   0.0000       7.282315       198.1619 
 2648   0.0000       7.287338       198.2985 
 2649   0.0000       7.292090       198.4279 
 2650   0.0000       7.306063       198.8081 
 2651   0.0000       7.307640       198.8510 
 2652   0.0000       7.318099       199.1356 
 2653   0.0000       7.319698       199.1791 
 2654   0.0000       7.324341       199.3055 
 2655   0.0000       7.325821       199.3457 
 2656   0.0000       7.328235       199.4114 
 2657   0.0000       7.335273       199.6029 
 2658   0.0000       7.338565       199.6925 
 2659   0.0000       7.340270       199.7389 
 2660   0.0000       7.349066       199.9783 
 2661   0.0000       7.356157       200.1712 
 2662   0.0000       7.358651       200.2391 
 2663   0.0000       7.361092       200.3055 
 2664   0.0000       7.363584       200.3733 
 2665   0.0000       7.364817       200.4069 
 2666   0.0000       7.369573       200.5363 
 2667   0.0000       7.372383       200.6127 
 2668   0.0000       7.375485       200.6971 
 2669   0.0000       7.381941       200.8728 
 2670   0.0000       7.384409       200.9400 
 2671   0.0000       7.395891       201.2524 
 2672   0.0000       7.398072       201.3118 
 2673   0.0000       7.405394       201.5110 
 2674   0.0000       7.407377       201.5650 
 2675   0.0000       7.413425       201.7295 
 2676   0.0000       7.423571       202.0056 
 2677   0.0000       7.429393       202.1641 
 2678   0.0000       7.431238       202.2143 
 2679   0.0000       7.435173       202.3214 
 2680   0.0000       7.437714       202.3905 
 2681   0.0000       7.441778       202.5011 
 2682   0.0000       7.443871       202.5580 
 2683   0.0000       7.444850       202.5847 
 2684   0.0000       7.446267       202.6232 
 2685   0.0000       7.452670       202.7975 
 2686   0.0000       7.458817       202.9647 
 2687   0.0000       7.459722       202.9894 
 2688   0.0000       7.465461       203.1455 
 2689   0.0000       7.483091       203.6253 
 2690   0.0000       7.488672       203.7771 
 2691   0.0000       7.491781       203.8617 
 2692   0.0000       7.500278       204.0929 
 2693   0.0000       7.504253       204.2011 
 2694   0.0000       7.511233       204.3910 
 2695   0.0000       7.516380       204.5311 
 2696   0.0000       7.520914       204.6545 
 2697   0.0000       7.526131       204.7964 
 2698   0.0000       7.537077       205.0943 
 2699   0.0000       7.537901       205.1167 
 2700   0.0000       7.544795       205.3043 
 2701   0.0000       7.552317       205.5090 
 2702   0.0000       7.586559       206.4408 
 2703   0.0000       7.588323       206.4888 
 2704   0.0000       7.599951       206.8052 
 2705   0.0000       7.606864       206.9933 
 2706   0.0000       7.614444       207.1996 
 2707   0.0000       7.631207       207.6557 
 2708   0.0000       7.649935       208.1653 
 2709   0.0000       7.668728       208.6767 
 2710   0.0000       7.750470       210.9010 
 2711   0.0000       7.754594       211.0132 
 2712   0.0000       7.994012       217.5281 
 2713   0.0000       8.002397       217.7563 
 2714   0.0000       8.045636       218.9329 
 2715   0.0000       8.050816       219.0738 
 2716   0.0000       8.060013       219.3241 
 2717   0.0000       8.061430       219.3627 
 2718   0.0000       8.067829       219.5368 
 2719   0.0000       8.079688       219.8595 
 2720   0.0000       8.106277       220.5830 
 2721   0.0000       8.116853       220.8708 
 2722   0.0000       8.153488       221.8677 
 2723   0.0000       8.154902       221.9062 
 2724   0.0000       8.167533       222.2499 
 2725   0.0000       8.168514       222.2766 
 2726   0.0000       8.171562       222.3595 
 2727   0.0000       8.187225       222.7857 
 2728   0.0000       8.191537       222.9030 
 2729   0.0000       8.207396       223.3346 
 2730   0.0000       8.217351       223.6055 
 2731   0.0000       8.223503       223.7729 
 2732   0.0000       8.237264       224.1474 
 2733   0.0000       8.250064       224.4956 
 2734   0.0000       8.260281       224.7737 
 2735   0.0000       8.271616       225.0821 
 2736   0.0000       8.301734       225.9017 
 2737   0.0000       8.305850       226.0137 
 2738   0.0000       8.329173       226.6483 
 2739   0.0000       8.349350       227.1974 
 2740   0.0000       8.361529       227.5288 
 2741   0.0000       8.372974       227.8402 
 2742   0.0000       8.386072       228.1966 
 2743   0.0000       8.389599       228.2926 
 2744   0.0000       8.413974       228.9559 
 2745   0.0000       8.547991       232.6027 
 2746   0.0000      12.315514       335.1222 
 2747   0.0000      12.927890       351.7858 
 2748   0.0000      13.051397       355.1466 
 2749   0.0000      13.063128       355.4658 
 2750   0.0000      13.178485       358.6048 
 2751   0.0000      13.255017       360.6874 
 2752   0.0000      13.274265       361.2111 
 2753   0.0000      13.311017       362.2112 
 2754   0.0000      13.494092       367.1929 
 2755   0.0000      13.591173       369.8346 
 2756   0.0000      13.597938       370.0187 
 2757   0.0000      13.610882       370.3709 
 2758   0.0000      13.693409       372.6166 
 2759   0.0000      13.733030       373.6947 
 2760   0.0000      13.773087       374.7847 
 2761   0.0000      13.796047       375.4095 
 2762   0.0000      13.844619       376.7312 
 2763   0.0000      13.921591       378.8257 
 2764   0.0000      13.982578       380.4853 
 2765   0.0000      14.034548       381.8995 
 2766   0.0000      14.151838       385.0911 
 2767   0.0000      14.165584       385.4651 
 2768   0.0000      14.185669       386.0117 
 2769   0.0000      14.239398       387.4737 
 2770   0.0000      14.444870       393.0649 
 2771   0.0000      14.569366       396.4526 
 2772   0.0000      14.620183       397.8354 
 2773   0.0000      14.646772       398.5589 
 2774   0.0000      14.688086       399.6831 
 2775   0.0000      14.800459       402.7410 
 2776   0.0000      14.975828       407.5130 
 2777   0.0000      15.032928       409.0668 
 2778   0.0000      15.210205       413.8907 
 2779   0.0000      15.406657       419.2364 
 2780   0.0000      16.053272       436.8317 
 2781   0.0000      16.342785       444.7098 
 2782   0.0000      16.646808       452.9827 
 2783   0.0000      17.085945       464.9322 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.308379
   1 H :    0.209138
   2 H :    0.168855
   3 C :   -0.061209
   4 H :    0.124376
   5 H :    0.162023
   6 C :   -0.218954
   7 H :    0.138979
   8 H :    0.239764
   9 C :   -0.458317
  10 H :    0.204354
  11 H :    0.227035
  12 O :   -0.476501
  13 H :    0.209914
  14 O :   -0.574861
  15 H :    0.272730
  16 O :   -0.489558
  17 H :    0.209834
  18 H :    0.268168
  19 O :   -0.562032
  20 H :    0.224195
  21 H :    0.267984
  22 O :   -0.595746
  23 H :    0.328638
  24 H :    0.273517
  25 O :   -0.615186
  26 H :    0.296894
  27 H :    0.296139
  28 O :   -0.616906
  29 H :    0.231158
  30 H :    0.372564
  31 O :   -0.605073
  32 H :    0.258553
  33 H :    0.336608
  34 O :   -0.594530
  35 H :    0.318212
  36 H :    0.259495
  37 O :   -0.587415
  38 H :    0.337237
  39 H :    0.270685
  40 O :   -0.611568
  41 H :    0.308789
  42 H :    0.308784
  43 O :   -0.702793
  44 H :    0.354541
  45 H :    0.326293
  46 O :   -0.629877
  47 H :    0.310002
  48 H :    0.331546
  49 O :   -0.593838
  50 H :    0.286518
  51 H :    0.282766
  52 O :   -0.641736
  53 H :    0.337079
  54 H :    0.319771
  55 O :   -0.557137
  56 H :    0.299313
  57 H :    0.272392
  58 O :   -0.458868
  59 H :    0.211833
  60 H :    0.249943
  61 O :   -0.531390
  62 H :    0.302068
  63 H :    0.243095
  64 O :   -0.478253
  65 H :    0.301451
  66 H :    0.240139
  67 O :   -0.570928
  68 H :    0.324988
  69 H :    0.288122
  70 O :   -0.600204
  71 H :    0.331959
  72 H :    0.263940
  73 O :   -0.669763
  74 H :    0.319165
  75 H :    0.343482
  76 O :   -0.472946
  77 H :    0.293669
  78 H :    0.246418
  79 O :   -0.600073
  80 H :    0.280402
  81 H :    0.298344
  82 O :   -0.575199
  83 H :    0.270818
  84 H :    0.308302
  85 O :   -0.506939
  86 H :    0.243454
  87 H :    0.260887
  88 O :   -0.533773
  89 H :    0.267074
  90 H :    0.270641
  91 O :   -0.555851
  92 H :    0.269659
  93 H :    0.282031
  94 O :   -0.501544
  95 H :    0.291565
  96 H :    0.207080
  97 O :   -0.480605
  98 H :    0.271034
  99 H :    0.233345
 100 O :   -0.545347
 101 H :    0.313799
 102 H :    0.280096
 103 O :   -0.611737
 104 H :    0.333182
 105 H :    0.312641
 106 O :   -0.461639
 107 H :    0.227471
 108 H :    0.227195
 109 O :   -0.619663
 110 H :    0.257370
 111 H :    0.364838
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.563884
   1 H :    0.162482
   2 H :    0.125446
   3 C :   -0.390114
   4 H :    0.186004
   5 H :    0.182581
   6 C :   -0.417491
   7 H :    0.190979
   8 H :    0.158305
   9 C :   -0.663779
  10 H :    0.185903
  11 H :    0.123531
  12 O :    0.314309
  13 H :   -0.020549
  14 O :    0.364561
  15 H :   -0.111473
  16 O :    0.305537
  17 H :   -0.134013
  18 H :   -0.136683
  19 O :    0.267531
  20 H :   -0.117699
  21 H :   -0.079961
  22 O :    0.240758
  23 H :   -0.064861
  24 H :   -0.150042
  25 O :    0.273969
  26 H :   -0.167630
  27 H :   -0.206190
  28 O :    0.218808
  29 H :   -0.140286
  30 H :   -0.103571
  31 O :    0.210670
  32 H :   -0.139429
  33 H :   -0.170665
  34 O :    0.200279
  35 H :   -0.083191
  36 H :   -0.225363
  37 O :    0.175445
  38 H :    0.039854
  39 H :   -0.120297
  40 O :    0.216079
  41 H :   -0.068270
  42 H :   -0.128322
  43 O :    0.083385
  44 H :   -0.094467
  45 H :   -0.061085
  46 O :    0.132879
  47 H :   -0.073913
  48 H :   -0.039246
  49 O :    0.229006
  50 H :   -0.083344
  51 H :   -0.186354
  52 O :    0.207485
  53 H :   -0.090027
  54 H :   -0.090818
  55 O :    0.160806
  56 H :   -0.075113
  57 H :   -0.113735
  58 O :    0.320129
  59 H :   -0.150024
  60 H :   -0.140492
  61 O :    0.223288
  62 H :   -0.117329
  63 H :   -0.139475
  64 O :    0.249922
  65 H :   -0.071391
  66 H :   -0.083763
  67 O :    0.254148
  68 H :   -0.113417
  69 H :   -0.110727
  70 O :    0.220238
  71 H :   -0.128287
  72 H :   -0.107828
  73 O :    0.139876
  74 H :   -0.125194
  75 H :   -0.052485
  76 O :    0.329709
  77 H :   -0.105631
  78 H :   -0.130508
  79 O :    0.148019
  80 H :   -0.119764
  81 H :   -0.121661
  82 O :    0.169943
  83 H :   -0.089785
  84 H :   -0.069702
  85 O :    0.322583
  86 H :   -0.133118
  87 H :   -0.162099
  88 O :    0.219942
  89 H :   -0.149240
  90 H :   -0.071962
  91 O :    0.237003
  92 H :   -0.096635
  93 H :   -0.126277
  94 O :    0.349159
  95 H :   -0.154200
  96 H :   -0.231412
  97 O :    0.337560
  98 H :   -0.172787
  99 H :   -0.138197
 100 O :    0.266885
 101 H :   -0.065498
 102 H :   -0.047955
 103 O :    0.210043
 104 H :   -0.071414
 105 H :   -0.047312
 106 O :    0.268082
 107 H :   -0.149182
 108 H :   -0.117941
 109 O :    0.211617
 110 H :   -0.090655
 111 H :   -0.119530
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.582570  s :     2.582570
      pz      :     0.734091  p :     2.493473
      px      :     0.873192
      py      :     0.886190
      dz2     :     0.245571  d :     1.013299
      dxz     :     0.249913
      dyz     :     0.208314
      dx2y2   :     0.127026
      dxy     :     0.182475
      f0      :     0.114699  f :     0.474542
      f+1     :     0.094839
      f-1     :     0.103856
      f+2     :     0.045252
      f-2     :     0.031231
      f+3     :     0.042444
      f-3     :     0.042222
  1 H s       :     0.678545  s :     0.678545
      pz      :     0.031730  p :     0.134135
      px      :     0.051948
      py      :     0.050457
      dz2     :     0.003259  d :     0.024839
      dxz     :     0.003733
      dyz     :     0.003142
      dx2y2   :     0.007485
      dxy     :     0.007219
  2 H s       :     0.687974  s :     0.687974
      pz      :     0.044053  p :     0.156126
      px      :     0.067584
      py      :     0.044489
      dz2     :     0.005631  d :     0.030454
      dxz     :     0.008301
      dyz     :     0.002083
      dx2y2   :     0.006223
      dxy     :     0.008214
  3 C s       :     2.566713  s :     2.566713
      pz      :     0.869835  p :     2.586131
      px      :     0.852018
      py      :     0.864278
      dz2     :     0.181243  d :     0.866412
      dxz     :     0.198403
      dyz     :     0.178075
      dx2y2   :     0.145336
      dxy     :     0.163355
      f0      :     0.070516  f :     0.370859
      f+1     :     0.039826
      f-1     :     0.061262
      f+2     :     0.065012
      f-2     :     0.042846
      f+3     :     0.042003
      f-3     :     0.049392
  4 H s       :     0.634560  s :     0.634560
      pz      :     0.041885  p :     0.149877
      px      :     0.059520
      py      :     0.048471
      dz2     :     0.004036  d :     0.029559
      dxz     :     0.006605
      dyz     :     0.003225
      dx2y2   :     0.008612
      dxy     :     0.007080
  5 H s       :     0.647799  s :     0.647799
      pz      :     0.050539  p :     0.142162
      px      :     0.054192
      py      :     0.037431
      dz2     :     0.006823  d :     0.027458
      dxz     :     0.007576
      dyz     :     0.003478
      dx2y2   :     0.004608
      dxy     :     0.004973
  6 C s       :     2.570026  s :     2.570026
      pz      :     0.870221  p :     2.606765
      px      :     0.864484
      py      :     0.872060
      dz2     :     0.193057  d :     0.878758
      dxz     :     0.121851
      dyz     :     0.228546
      dx2y2   :     0.201325
      dxy     :     0.133979
      f0      :     0.064131  f :     0.361942
      f+1     :     0.057277
      f-1     :     0.059730
      f+2     :     0.056159
      f-2     :     0.027352
      f+3     :     0.057778
      f-3     :     0.039516
  7 H s       :     0.647736  s :     0.647736
      pz      :     0.050160  p :     0.135994
      px      :     0.042827
      py      :     0.043007
      dz2     :     0.006766  d :     0.025290
      dxz     :     0.004802
      dyz     :     0.006985
      dx2y2   :     0.003768
      dxy     :     0.002970
  8 H s       :     0.644966  s :     0.644966
      pz      :     0.046673  p :     0.165230
      px      :     0.075589
      py      :     0.042968
      dz2     :     0.002915  d :     0.031500
      dxz     :     0.010307
      dyz     :     0.000109
      dx2y2   :     0.008488
      dxy     :     0.009680
  9 C s       :     2.578976  s :     2.578976
      pz      :     0.731023  p :     2.527978
      px      :     0.897294
      py      :     0.899660
      dz2     :     0.243700  d :     1.072154
      dxz     :     0.207678
      dyz     :     0.259994
      dx2y2   :     0.183911
      dxy     :     0.176871
      f0      :     0.113279  f :     0.484671
      f+1     :     0.071684
      f-1     :     0.074089
      f+2     :     0.069829
      f-2     :     0.063454
      f+3     :     0.042976
      f-3     :     0.049360
 10 H s       :     0.658264  s :     0.658264
      pz      :     0.044080  p :     0.131739
      px      :     0.047350
      py      :     0.040309
      dz2     :     0.004852  d :     0.024093
      dxz     :     0.005478
      dyz     :     0.004780
      dx2y2   :     0.005478
      dxy     :     0.003505
 11 H s       :     0.676237  s :     0.676237
      pz      :     0.040313  p :     0.168934
      px      :     0.083591
      py      :     0.045031
      dz2     :     0.003748  d :     0.031297
      dxz     :     0.008188
      dyz     :     0.001120
      dx2y2   :     0.009082
      dxy     :     0.009159
 12 O s       :     3.123184  s :     3.123184
      pz      :     1.376704  p :     4.177694
      px      :     1.475945
      py      :     1.325045
      dz2     :     0.087004  d :     0.311013
      dxz     :     0.085572
      dyz     :     0.072547
      dx2y2   :     0.033144
      dxy     :     0.032747
      f0      :     0.019545  f :     0.073801
      f+1     :     0.015896
      f-1     :     0.013909
      f+2     :     0.010557
      f-2     :     0.006531
      f+3     :     0.005340
      f-3     :     0.002022
 13 H s       :     0.572983  s :     0.572983
      pz      :     0.081508  p :     0.352341
      px      :     0.120296
      py      :     0.150536
      dz2     :     0.009350  d :     0.095225
      dxz     :     0.006694
      dyz     :     0.021242
      dx2y2   :     0.030285
      dxy     :     0.027653
 14 O s       :     3.076768  s :     3.076768
      pz      :     1.300200  p :     4.117296
      px      :     1.514121
      py      :     1.302975
      dz2     :     0.099814  d :     0.356830
      dxz     :     0.092515
      dyz     :     0.111302
      dx2y2   :     0.033892
      dxy     :     0.019307
      f0      :     0.019418  f :     0.084545
      f+1     :     0.022963
      f-1     :     0.028551
      f+2     :     0.003712
      f-2     :     0.004506
      f+3     :     0.001851
      f-3     :     0.003544
 15 H s       :     0.571230  s :     0.571230
      pz      :     0.086953  p :     0.434365
      px      :     0.112297
      py      :     0.235115
      dz2     :     0.010011  d :     0.105877
      dxz     :     0.001571
      dyz     :     0.029217
      dx2y2   :     0.028260
      dxy     :     0.036818
 16 O s       :     3.160773  s :     3.160773
      pz      :     1.489952  p :     4.397902
      px      :     1.475306
      py      :     1.432644
      dz2     :     0.020051  d :     0.116368
      dxz     :     0.012349
      dyz     :     0.042291
      dx2y2   :     0.017505
      dxy     :     0.024172
      f0      :     0.001038  f :     0.019420
      f+1     :     0.002212
      f-1     :     0.004115
      f+2     :     0.004101
      f-2     :     0.001848
      f+3     :     0.001682
      f-3     :     0.004424
 17 H s       :     0.628726  s :     0.628726
      pz      :     0.105961  p :     0.399656
      px      :     0.183579
      py      :     0.110115
      dz2     :     0.012279  d :     0.105632
      dxz     :     0.026747
      dyz     :     0.007824
      dx2y2   :     0.032363
      dxy     :     0.026420
 18 H s       :     0.610419  s :     0.610419
      pz      :     0.173452  p :     0.422172
      px      :     0.104882
      py      :     0.143838
      dz2     :     0.030352  d :     0.104092
      dxz     :     0.017171
      dyz     :     0.023445
      dx2y2   :     0.014992
      dxy     :     0.018132
 19 O s       :     3.195410  s :     3.195410
      pz      :     1.514459  p :     4.423475
      px      :     1.449369
      py      :     1.459647
      dz2     :     0.009339  d :     0.094962
      dxz     :     0.013702
      dyz     :     0.027537
      dx2y2   :     0.031293
      dxy     :     0.013090
      f0      :     0.002643  f :     0.018622
      f+1     :     0.000759
      f-1     :     0.001802
      f+2     :     0.006038
      f-2     :     0.001487
      f+3     :     0.003295
      f-3     :     0.002599
 20 H s       :     0.626416  s :     0.626416
      pz      :     0.142046  p :     0.390298
      px      :     0.096572
      py      :     0.151679
      dz2     :     0.026139  d :     0.100985
      dxz     :     0.013365
      dyz     :     0.024552
      dx2y2   :     0.017962
      dxy     :     0.018968
 21 H s       :     0.611826  s :     0.611826
      pz      :     0.100576  p :     0.379717
      px      :     0.193951
      py      :     0.085191
      dz2     :     0.014136  d :     0.088417
      dxz     :     0.023875
      dyz     :     0.005210
      dx2y2   :     0.023644
      dxy     :     0.021552
 22 O s       :     3.196308  s :     3.196308
      pz      :     1.604212  p :     4.414314
      px      :     1.432016
      py      :     1.378086
      dz2     :     0.023622  d :     0.126239
      dxz     :     0.022634
      dyz     :     0.017860
      dx2y2   :     0.045878
      dxy     :     0.016245
      f0      :     0.001341  f :     0.022381
      f+1     :     0.003862
      f-1     :     0.003277
      f+2     :     0.001693
      f-2     :     0.000982
      f+3     :     0.003610
      f-3     :     0.007616
 23 H s       :     0.596867  s :     0.596867
      pz      :     0.096317  p :     0.381575
      px      :     0.210189
      py      :     0.075070
      dz2     :     0.008388  d :     0.086419
      dxz     :     0.026043
      dyz     :     0.003314
      dx2y2   :     0.027465
      dxy     :     0.021209
 24 H s       :     0.607973  s :     0.607973
      pz      :     0.110257  p :     0.442853
      px      :     0.094464
      py      :     0.238132
      dz2     :     0.009351  d :     0.099216
      dxz     :     0.000792
      dyz     :     0.034868
      dx2y2   :     0.024122
      dxy     :     0.030083
 25 O s       :     3.168974  s :     3.168974
      pz      :     1.497739  p :     4.420073
      px      :     1.573815
      py      :     1.348519
      dz2     :     0.022939  d :     0.117358
      dxz     :     0.011635
      dyz     :     0.041479
      dx2y2   :     0.021224
      dxy     :     0.020082
      f0      :     0.004200  f :     0.019626
      f+1     :     0.000952
      f-1     :     0.004689
      f+2     :     0.003484
      f-2     :     0.003009
      f+3     :     0.001566
      f-3     :     0.001727
 26 H s       :     0.605179  s :     0.605179
      pz      :     0.129279  p :     0.463037
      px      :     0.123935
      py      :     0.209822
      dz2     :     0.013795  d :     0.099414
      dxz     :     0.009795
      dyz     :     0.027589
      dx2y2   :     0.023741
      dxy     :     0.024494
 27 H s       :     0.602133  s :     0.602133
      pz      :     0.201512  p :     0.500335
      px      :     0.127450
      py      :     0.171374
      dz2     :     0.027377  d :     0.103722
      dxz     :     0.020371
      dyz     :     0.024598
      dx2y2   :     0.015544
      dxy     :     0.015833
 28 O s       :     3.202479  s :     3.202479
      pz      :     1.407051  p :     4.458184
      px      :     1.540407
      py      :     1.510725
      dz2     :     0.009337  d :     0.101920
      dxz     :     0.040969
      dyz     :     0.020796
      dx2y2   :     0.019933
      dxy     :     0.010885
      f0      :     0.002069  f :     0.018610
      f+1     :     0.003677
      f-1     :     0.000904
      f+2     :     0.004905
      f-2     :     0.003787
      f+3     :     0.002457
      f-3     :     0.000810
 29 H s       :     0.628046  s :     0.628046
      pz      :     0.125385  p :     0.412595
      px      :     0.120940
      py      :     0.166269
      dz2     :     0.022314  d :     0.099645
      dxz     :     0.015286
      dyz     :     0.021183
      dx2y2   :     0.020538
      dxy     :     0.020325
 30 H s       :     0.576592  s :     0.576592
      pz      :     0.155278  p :     0.436932
      px      :     0.186241
      py      :     0.095413
      dz2     :     0.023251  d :     0.090047
      dxz     :     0.024462
      dyz     :     0.014815
      dx2y2   :     0.014087
      dxy     :     0.013433
 31 O s       :     3.188567  s :     3.188567
      pz      :     1.379468  p :     4.489437
      px      :     1.548566
      py      :     1.561403
      dz2     :     0.012657  d :     0.094558
      dxz     :     0.035001
      dyz     :     0.018238
      dx2y2   :     0.014659
      dxy     :     0.014003
      f0      :     0.001932  f :     0.016768
      f+1     :     0.002765
      f-1     :     0.002419
      f+2     :     0.004463
      f-2     :     0.002559
      f+3     :     0.001699
      f-3     :     0.000931
 32 H s       :     0.638527  s :     0.638527
      pz      :     0.135007  p :     0.395072
      px      :     0.112921
      py      :     0.147144
      dz2     :     0.029798  d :     0.105830
      dxz     :     0.022059
      dyz     :     0.024746
      dx2y2   :     0.015189
      dxy     :     0.014038
 33 H s       :     0.601966  s :     0.601966
      pz      :     0.173686  p :     0.472321
      px      :     0.195875
      py      :     0.102759
      dz2     :     0.023633  d :     0.096378
      dxz     :     0.024771
      dyz     :     0.014834
      dx2y2   :     0.016092
      dxy     :     0.017048
 34 O s       :     3.184249  s :     3.184249
      pz      :     1.553083  p :     4.513213
      px      :     1.389791
      py      :     1.570338
      dz2     :     0.006459  d :     0.086016
      dxz     :     0.016519
      dyz     :     0.014327
      dx2y2   :     0.017230
      dxy     :     0.031480
      f0      :     0.002502  f :     0.016244
      f+1     :     0.001605
      f-1     :     0.000693
      f+2     :     0.001224
      f-2     :     0.004029
      f+3     :     0.002702
      f-3     :     0.003487
 35 H s       :     0.625428  s :     0.625428
      pz      :     0.110494  p :     0.362644
      px      :     0.142359
      py      :     0.109792
      dz2     :     0.016255  d :     0.095119
      dxz     :     0.023119
      dyz     :     0.009645
      dx2y2   :     0.021507
      dxy     :     0.024592
 36 H s       :     0.609323  s :     0.609323
      pz      :     0.132683  p :     0.505338
      px      :     0.147902
      py      :     0.224753
      dz2     :     0.023725  d :     0.110703
      dxz     :     0.014902
      dyz     :     0.024039
      dx2y2   :     0.024547
      dxy     :     0.023490
 37 O s       :     3.231877  s :     3.231877
      pz      :     1.481131  p :     4.454175
      px      :     1.517120
      py      :     1.455924
      dz2     :     0.013058  d :     0.113965
      dxz     :     0.023739
      dyz     :     0.019985
      dx2y2   :     0.020718
      dxy     :     0.036464
      f0      :     0.001980  f :     0.024538
      f+1     :     0.003849
      f-1     :     0.002114
      f+2     :     0.005368
      f-2     :     0.002669
      f+3     :     0.006274
      f-3     :     0.002284
 38 H s       :     0.586392  s :     0.586392
      pz      :     0.106249  p :     0.297607
      px      :     0.124399
      py      :     0.066960
      dz2     :     0.018768  d :     0.076147
      dxz     :     0.022818
      dyz     :     0.010670
      dx2y2   :     0.013441
      dxy     :     0.010450
 39 H s       :     0.620634  s :     0.620634
      pz      :     0.116237  p :     0.401854
      px      :     0.113340
      py      :     0.172276
      dz2     :     0.017635  d :     0.097809
      dxz     :     0.009717
      dyz     :     0.022602
      dx2y2   :     0.023031
      dxy     :     0.024824
 40 O s       :     3.206185  s :     3.206185
      pz      :     1.424863  p :     4.478404
      px      :     1.399350
      py      :     1.654190
      dz2     :     0.036611  d :     0.082095
      dxz     :     0.013903
      dyz     :     0.004939
      dx2y2   :     0.011895
      dxy     :     0.014748
      f0      :     0.006173  f :     0.017237
      f+1     :     0.004087
      f-1     :     0.000771
      f+2     :     0.000251
      f-2     :     0.000882
      f+3     :     0.001351
      f-3     :     0.003721
 41 H s       :     0.613895  s :     0.613895
      pz      :     0.079326  p :     0.359966
      px      :     0.165296
      py      :     0.115343
      dz2     :     0.009943  d :     0.094409
      dxz     :     0.022924
      dyz     :     0.003146
      dx2y2   :     0.028098
      dxy     :     0.030298
 42 H s       :     0.610785  s :     0.610785
      pz      :     0.235247  p :     0.424516
      px      :     0.082417
      py      :     0.106851
      dz2     :     0.034435  d :     0.093021
      dxz     :     0.024400
      dyz     :     0.030776
      dx2y2   :     0.001690
      dxy     :     0.001720
 43 O s       :     3.252582  s :     3.252582
      pz      :     1.490532  p :     4.584368
      px      :     1.437869
      py      :     1.655967
      dz2     :     0.016615  d :     0.063941
      dxz     :     0.013708
      dyz     :     0.008446
      dx2y2   :     0.012459
      dxy     :     0.012713
      f0      :     0.001635  f :     0.015723
      f+1     :     0.003012
      f-1     :     0.003629
      f+2     :     0.000398
      f-2     :     0.002721
      f+3     :     0.000889
      f-3     :     0.003439
 44 H s       :     0.605042  s :     0.605042
      pz      :     0.084596  p :     0.404406
      px      :     0.198748
      py      :     0.121062
      dz2     :     0.010058  d :     0.085018
      dxz     :     0.019844
      dyz     :     0.004853
      dx2y2   :     0.024696
      dxy     :     0.025567
 45 H s       :     0.616395  s :     0.616395
      pz      :     0.155227  p :     0.353684
      px      :     0.083692
      py      :     0.114764
      dz2     :     0.031153  d :     0.091006
      dxz     :     0.020016
      dyz     :     0.025668
      dx2y2   :     0.007122
      dxy     :     0.007047
 46 O s       :     3.264667  s :     3.264667
      pz      :     1.490105  p :     4.524522
      px      :     1.397189
      py      :     1.637227
      dz2     :     0.016661  d :     0.060024
      dxz     :     0.006035
      dyz     :     0.011799
      dx2y2   :     0.016443
      dxy     :     0.009086
      f0      :     0.000834  f :     0.017908
      f+1     :     0.003663
      f-1     :     0.004334
      f+2     :     0.001762
      f-2     :     0.001885
      f+3     :     0.001684
      f-3     :     0.003747
 47 H s       :     0.616445  s :     0.616445
      pz      :     0.091418  p :     0.363817
      px      :     0.156889
      py      :     0.115510
      dz2     :     0.009078  d :     0.093650
      dxz     :     0.025768
      dyz     :     0.002858
      dx2y2   :     0.025677
      dxy     :     0.030270
 48 H s       :     0.605555  s :     0.605555
      pz      :     0.146654  p :     0.345703
      px      :     0.079165
      py      :     0.119884
      dz2     :     0.029160  d :     0.087987
      dxz     :     0.017054
      dyz     :     0.025050
      dx2y2   :     0.009466
      dxy     :     0.007258
 49 O s       :     3.186943  s :     3.186943
      pz      :     1.429002  p :     4.468795
      px      :     1.524534
      py      :     1.515259
      dz2     :     0.005671  d :     0.098456
      dxz     :     0.027960
      dyz     :     0.032227
      dx2y2   :     0.007969
      dxy     :     0.024629
      f0      :     0.002283  f :     0.016799
      f+1     :     0.001987
      f-1     :     0.001545
      f+2     :     0.002191
      f-2     :     0.005295
      f+3     :     0.001140
      f-3     :     0.002357
 50 H s       :     0.623273  s :     0.623273
      pz      :     0.114155  p :     0.364020
      px      :     0.140487
      py      :     0.109378
      dz2     :     0.021945  d :     0.096051
      dxz     :     0.022322
      dyz     :     0.014302
      dx2y2   :     0.018820
      dxy     :     0.018662
 51 H s       :     0.604338  s :     0.604338
      pz      :     0.162014  p :     0.480487
      px      :     0.133418
      py      :     0.185054
      dz2     :     0.026545  d :     0.101529
      dxz     :     0.020460
      dyz     :     0.020627
      dx2y2   :     0.016554
      dxy     :     0.017342
 52 O s       :     3.201568  s :     3.201568
      pz      :     1.577359  p :     4.509553
      px      :     1.321636
      py      :     1.610558
      dz2     :     0.012852  d :     0.066650
      dxz     :     0.010786
      dyz     :     0.009013
      dx2y2   :     0.017317
      dxy     :     0.016683
      f0      :     0.000707  f :     0.014744
      f+1     :     0.002745
      f-1     :     0.001492
      f+2     :     0.000761
      f-2     :     0.003825
      f+3     :     0.001067
      f-3     :     0.004148
 53 H s       :     0.618285  s :     0.618285
      pz      :     0.141014  p :     0.373011
      px      :     0.099817
      py      :     0.132180
      dz2     :     0.025824  d :     0.098731
      dxz     :     0.018290
      dyz     :     0.018602
      dx2y2   :     0.018259
      dxy     :     0.017756
 54 H s       :     0.622510  s :     0.622510
      pz      :     0.100949  p :     0.371372
      px      :     0.153429
      py      :     0.116994
      dz2     :     0.008421  d :     0.096936
      dxz     :     0.028957
      dyz     :     0.003518
      dx2y2   :     0.025348
      dxy     :     0.030691
 55 O s       :     3.232851  s :     3.232851
      pz      :     1.399061  p :     4.521338
      px      :     1.527560
      py      :     1.594716
      dz2     :     0.005933  d :     0.067562
      dxz     :     0.029804
      dyz     :     0.013467
      dx2y2   :     0.005259
      dxy     :     0.013099
      f0      :     0.002357  f :     0.017444
      f+1     :     0.003067
      f-1     :     0.001018
      f+2     :     0.003457
      f-2     :     0.004488
      f+3     :     0.001046
      f-3     :     0.002010
 56 H s       :     0.609185  s :     0.609185
      pz      :     0.124630  p :     0.375368
      px      :     0.131006
      py      :     0.119732
      dz2     :     0.024214  d :     0.090560
      dxz     :     0.021840
      dyz     :     0.018613
      dx2y2   :     0.012392
      dxy     :     0.013501
 57 H s       :     0.630676  s :     0.630676
      pz      :     0.109594  p :     0.382460
      px      :     0.160670
      py      :     0.112196
      dz2     :     0.021780  d :     0.100600
      dxz     :     0.024086
      dyz     :     0.012516
      dx2y2   :     0.020429
      dxy     :     0.021789
 58 O s       :     3.165770  s :     3.165770
      pz      :     1.421204  p :     4.401627
      px      :     1.492893
      py      :     1.487531
      dz2     :     0.041507  d :     0.093472
      dxz     :     0.006520
      dyz     :     0.009145
      dx2y2   :     0.012064
      dxy     :     0.024237
      f0      :     0.006171  f :     0.019001
      f+1     :     0.003226
      f-1     :     0.003055
      f+2     :     0.000319
      f-2     :     0.000217
      f+3     :     0.002236
      f-3     :     0.003778
 59 H s       :     0.637454  s :     0.637454
      pz      :     0.097454  p :     0.403117
      px      :     0.160052
      py      :     0.145611
      dz2     :     0.009538  d :     0.109453
      dxz     :     0.019704
      dyz     :     0.013588
      dx2y2   :     0.040008
      dxy     :     0.026615
 60 H s       :     0.618956  s :     0.618956
      pz      :     0.214669  p :     0.419285
      px      :     0.099896
      py      :     0.104720
      dz2     :     0.035863  d :     0.102250
      dxz     :     0.030953
      dyz     :     0.031091
      dx2y2   :     0.002045
      dxy     :     0.002299
 61 O s       :     3.201100  s :     3.201100
      pz      :     1.471933  p :     4.486239
      px      :     1.394881
      py      :     1.619424
      dz2     :     0.028047  d :     0.070517
      dxz     :     0.007769
      dyz     :     0.012370
      dx2y2   :     0.014610
      dxy     :     0.007721
      f0      :     0.005969  f :     0.018856
      f+1     :     0.004328
      f-1     :     0.002310
      f+2     :     0.001407
      f-2     :     0.000598
      f+3     :     0.002205
      f-3     :     0.002039
 62 H s       :     0.622744  s :     0.622744
      pz      :     0.103304  p :     0.390851
      px      :     0.166386
      py      :     0.121161
      dz2     :     0.008217  d :     0.103735
      dxz     :     0.031502
      dyz     :     0.003586
      dx2y2   :     0.027853
      dxy     :     0.032576
 63 H s       :     0.618165  s :     0.618165
      pz      :     0.193223  p :     0.414620
      px      :     0.096626
      py      :     0.124770
      dz2     :     0.037672  d :     0.106690
      dxz     :     0.027852
      dyz     :     0.033023
      dx2y2   :     0.004440
      dxy     :     0.003702
 64 O s       :     3.206863  s :     3.206863
      pz      :     1.559697  p :     4.420340
      px      :     1.331831
      py      :     1.528812
      dz2     :     0.010258  d :     0.101537
      dxz     :     0.031728
      dyz     :     0.016270
      dx2y2   :     0.023575
      dxy     :     0.019707
      f0      :     0.002724  f :     0.021338
      f+1     :     0.001496
      f-1     :     0.001098
      f+2     :     0.005509
      f-2     :     0.005116
      f+3     :     0.003685
      f-3     :     0.001711
 65 H s       :     0.601249  s :     0.601249
      pz      :     0.138812  p :     0.380895
      px      :     0.115971
      py      :     0.126113
      dz2     :     0.015978  d :     0.089247
      dxz     :     0.018335
      dyz     :     0.015894
      dx2y2   :     0.021217
      dxy     :     0.017823
 66 H s       :     0.618847  s :     0.618847
      pz      :     0.133349  p :     0.366237
      px      :     0.133764
      py      :     0.099124
      dz2     :     0.019627  d :     0.098678
      dxz     :     0.028761
      dyz     :     0.008987
      dx2y2   :     0.017433
      dxy     :     0.023870
 67 O s       :     3.187043  s :     3.187043
      pz      :     1.525003  p :     4.453478
      px      :     1.365931
      py      :     1.562544
      dz2     :     0.020315  d :     0.086685
      dxz     :     0.021068
      dyz     :     0.009035
      dx2y2   :     0.008832
      dxy     :     0.027436
      f0      :     0.001321  f :     0.018645
      f+1     :     0.003890
      f-1     :     0.002297
      f+2     :     0.002290
      f-2     :     0.003746
      f+3     :     0.002304
      f-3     :     0.002798
 68 H s       :     0.608204  s :     0.608204
      pz      :     0.100537  p :     0.410891
      px      :     0.154900
      py      :     0.155454
      dz2     :     0.008239  d :     0.094322
      dxz     :     0.018750
      dyz     :     0.013002
      dx2y2   :     0.030597
      dxy     :     0.023733
 69 H s       :     0.619887  s :     0.619887
      pz      :     0.152915  p :     0.386267
      px      :     0.119472
      py      :     0.113880
      dz2     :     0.030695  d :     0.104573
      dxz     :     0.023730
      dyz     :     0.017660
      dx2y2   :     0.013647
      dxy     :     0.018839
 70 O s       :     3.196518  s :     3.196518
      pz      :     1.482667  p :     4.487348
      px      :     1.503584
      py      :     1.501097
      dz2     :     0.002879  d :     0.078405
      dxz     :     0.025053
      dyz     :     0.019106
      dx2y2   :     0.026043
      dxy     :     0.005323
      f0      :     0.002667  f :     0.017490
      f+1     :     0.001346
      f-1     :     0.000326
      f+2     :     0.006655
      f-2     :     0.001247
      f+3     :     0.002337
      f-3     :     0.002912
 71 H s       :     0.605107  s :     0.605107
      pz      :     0.122345  p :     0.426459
      px      :     0.098860
      py      :     0.205254
      dz2     :     0.018884  d :     0.096721
      dxz     :     0.009000
      dyz     :     0.024719
      dx2y2   :     0.021183
      dxy     :     0.022934
 72 H s       :     0.631169  s :     0.631169
      pz      :     0.125009  p :     0.376826
      px      :     0.157857
      py      :     0.093960
      dz2     :     0.024268  d :     0.099834
      dxz     :     0.025511
      dyz     :     0.012221
      dx2y2   :     0.019398
      dxy     :     0.018436
 73 O s       :     3.238251  s :     3.238251
      pz      :     1.569052  p :     4.530384
      px      :     1.617301
      py      :     1.344031
      dz2     :     0.013366  d :     0.075473
      dxz     :     0.004567
      dyz     :     0.030309
      dx2y2   :     0.010220
      dxy     :     0.017011
      f0      :     0.001086  f :     0.016015
      f+1     :     0.000979
      f-1     :     0.003590
      f+2     :     0.002902
      f-2     :     0.003384
      f+3     :     0.002982
      f-3     :     0.001092
 74 H s       :     0.607180  s :     0.607180
      pz      :     0.181218  p :     0.427449
      px      :     0.104546
      py      :     0.141685
      dz2     :     0.024562  d :     0.090565
      dxz     :     0.014091
      dyz     :     0.023313
      dx2y2   :     0.011761
      dxy     :     0.016838
 75 H s       :     0.610984  s :     0.610984
      pz      :     0.098588  p :     0.351170
      px      :     0.129596
      py      :     0.122986
      dz2     :     0.008836  d :     0.090331
      dxz     :     0.009580
      dyz     :     0.020723
      dx2y2   :     0.026635
      dxy     :     0.024557
 76 O s       :     3.155566  s :     3.155566
      pz      :     1.548759  p :     4.387152
      px      :     1.520250
      py      :     1.318143
      dz2     :     0.009233  d :     0.107036
      dxz     :     0.022096
      dyz     :     0.022076
      dx2y2   :     0.036350
      dxy     :     0.017281
      f0      :     0.001483  f :     0.020538
      f+1     :     0.001458
      f-1     :     0.002998
      f+2     :     0.003712
      f-2     :     0.004201
      f+3     :     0.001581
      f-3     :     0.005104
 77 H s       :     0.616719  s :     0.616719
      pz      :     0.142391  p :     0.393465
      px      :     0.168174
      py      :     0.082900
      dz2     :     0.023710  d :     0.095447
      dxz     :     0.023157
      dyz     :     0.012202
      dx2y2   :     0.021250
      dxy     :     0.015129
 78 H s       :     0.630363  s :     0.630363
      pz      :     0.110652  p :     0.392974
      px      :     0.106052
      py      :     0.176271
      dz2     :     0.008608  d :     0.107171
      dxz     :     0.000027
      dyz     :     0.036961
      dx2y2   :     0.025668
      dxy     :     0.035907
 79 O s       :     3.221361  s :     3.221361
      pz      :     1.390467  p :     4.535081
      px      :     1.584769
      py      :     1.559844
      dz2     :     0.023697  d :     0.077731
      dxz     :     0.020755
      dyz     :     0.016543
      dx2y2   :     0.003098
      dxy     :     0.013639
      f0      :     0.003656  f :     0.017808
      f+1     :     0.005360
      f-1     :     0.000417
      f+2     :     0.001159
      f-2     :     0.004113
      f+3     :     0.002014
      f-3     :     0.001089
 80 H s       :     0.613914  s :     0.613914
      pz      :     0.188180  p :     0.409252
      px      :     0.122861
      py      :     0.098212
      dz2     :     0.029768  d :     0.096598
      dxz     :     0.030492
      dyz     :     0.025364
      dx2y2   :     0.005619
      dxy     :     0.005355
 81 H s       :     0.613925  s :     0.613925
      pz      :     0.113433  p :     0.413146
      px      :     0.141282
      py      :     0.158430
      dz2     :     0.017794  d :     0.094590
      dxz     :     0.013982
      dyz     :     0.015579
      dx2y2   :     0.025353
      dxy     :     0.021882
 82 O s       :     3.233322  s :     3.233322
      pz      :     1.565039  p :     4.497998
      px      :     1.505885
      py      :     1.427074
      dz2     :     0.009511  d :     0.080665
      dxz     :     0.011914
      dyz     :     0.019782
      dx2y2   :     0.008922
      dxy     :     0.030535
      f0      :     0.001185  f :     0.018072
      f+1     :     0.002011
      f-1     :     0.002592
      f+2     :     0.001293
      f-2     :     0.004000
      f+3     :     0.002132
      f-3     :     0.004860
 83 H s       :     0.623672  s :     0.623672
      pz      :     0.100818  p :     0.369108
      px      :     0.154922
      py      :     0.113368
      dz2     :     0.011847  d :     0.097004
      dxz     :     0.018943
      dyz     :     0.012487
      dx2y2   :     0.029027
      dxy     :     0.024699
 84 H s       :     0.603365  s :     0.603365
      pz      :     0.150434  p :     0.382865
      px      :     0.108871
      py      :     0.123559
      dz2     :     0.021343  d :     0.083473
      dxz     :     0.014468
      dyz     :     0.018608
      dx2y2   :     0.012622
      dxy     :     0.016432
 85 O s       :     3.170107  s :     3.170107
      pz      :     1.329130  p :     4.399754
      px      :     1.534299
      py      :     1.536324
      dz2     :     0.027527  d :     0.089148
      dxz     :     0.023027
      dyz     :     0.006623
      dx2y2   :     0.016886
      dxy     :     0.015085
      f0      :     0.004864  f :     0.018408
      f+1     :     0.004571
      f-1     :     0.000812
      f+2     :     0.001705
      f-2     :     0.002669
      f+3     :     0.000996
      f-3     :     0.002793
 86 H s       :     0.628453  s :     0.628453
      pz      :     0.161913  p :     0.396531
      px      :     0.121123
      py      :     0.113495
      dz2     :     0.032580  d :     0.108134
      dxz     :     0.034922
      dyz     :     0.034280
      dx2y2   :     0.002850
      dxy     :     0.003502
 87 H s       :     0.613066  s :     0.613066
      pz      :     0.109757  p :     0.447906
      px      :     0.207270
      py      :     0.130879
      dz2     :     0.019258  d :     0.101127
      dxz     :     0.019578
      dyz     :     0.011731
      dx2y2   :     0.026864
      dxy     :     0.023695
 88 O s       :     3.197581  s :     3.197581
      pz      :     1.512968  p :     4.489264
      px      :     1.312533
      py      :     1.663763
      dz2     :     0.009379  d :     0.075709
      dxz     :     0.034370
      dyz     :     0.008416
      dx2y2   :     0.016485
      dxy     :     0.007059
      f0      :     0.002556  f :     0.017504
      f+1     :     0.006293
      f-1     :     0.000408
      f+2     :     0.004422
      f-2     :     0.000598
      f+3     :     0.001729
      f-3     :     0.001500
 89 H s       :     0.632969  s :     0.632969
      pz      :     0.128185  p :     0.406856
      px      :     0.151124
      py      :     0.127547
      dz2     :     0.013459  d :     0.109416
      dxz     :     0.032905
      dyz     :     0.007552
      dx2y2   :     0.022568
      dxy     :     0.032932
 90 H s       :     0.612957  s :     0.612957
      pz      :     0.164387  p :     0.368293
      px      :     0.100055
      py      :     0.103852
      dz2     :     0.026223  d :     0.090712
      dxz     :     0.022968
      dyz     :     0.018888
      dx2y2   :     0.010155
      dxy     :     0.012478
 91 O s       :     3.196405  s :     3.196405
      pz      :     1.533515  p :     4.464396
      px      :     1.531495
      py      :     1.399386
      dz2     :     0.011638  d :     0.085109
      dxz     :     0.014460
      dyz     :     0.021910
      dx2y2   :     0.007847
      dxy     :     0.029253
      f0      :     0.002554  f :     0.017087
      f+1     :     0.000623
      f-1     :     0.001664
      f+2     :     0.001046
      f-2     :     0.004650
      f+3     :     0.002823
      f-3     :     0.003726
 92 H s       :     0.627436  s :     0.627436
      pz      :     0.110503  p :     0.371076
      px      :     0.153337
      py      :     0.107236
      dz2     :     0.015507  d :     0.098123
      dxz     :     0.020770
      dyz     :     0.012604
      dx2y2   :     0.026288
      dxy     :     0.022954
 93 H s       :     0.622240  s :     0.622240
      pz      :     0.127681  p :     0.403157
      px      :     0.129671
      py      :     0.145804
      dz2     :     0.021169  d :     0.100880
      dxz     :     0.014184
      dyz     :     0.021592
      dx2y2   :     0.020275
      dxy     :     0.023661
 94 O s       :     3.135964  s :     3.135964
      pz      :     1.465040  p :     4.429947
      px      :     1.538558
      py      :     1.426349
      dz2     :     0.018737  d :     0.068956
      dxz     :     0.002532
      dyz     :     0.016715
      dx2y2   :     0.007642
      dxy     :     0.023330
      f0      :     0.001032  f :     0.015974
      f+1     :     0.002414
      f-1     :     0.005087
      f+2     :     0.000792
      f-2     :     0.001860
      f+3     :     0.001889
      f-3     :     0.002899
 95 H s       :     0.636351  s :     0.636351
      pz      :     0.170543  p :     0.407941
      px      :     0.117628
      py      :     0.119770
      dz2     :     0.037836  d :     0.109909
      dxz     :     0.025809
      dyz     :     0.024614
      dx2y2   :     0.009194
      dxy     :     0.012456
 96 H s       :     0.647308  s :     0.647308
      pz      :     0.115359  p :     0.463451
      px      :     0.176833
      py      :     0.171260
      dz2     :     0.009539  d :     0.120653
      dxz     :     0.018491
      dyz     :     0.020888
      dx2y2   :     0.045001
      dxy     :     0.026735
 97 O s       :     3.154755  s :     3.154755
      pz      :     1.417151  p :     4.376605
      px      :     1.521674
      py      :     1.437781
      dz2     :     0.004875  d :     0.110216
      dxz     :     0.026668
      dyz     :     0.037695
      dx2y2   :     0.010504
      dxy     :     0.030474
      f0      :     0.002719  f :     0.020864
      f+1     :     0.001667
      f-1     :     0.001767
      f+2     :     0.002277
      f-2     :     0.007460
      f+3     :     0.002003
      f-3     :     0.002971
 98 H s       :     0.618697  s :     0.618697
      pz      :     0.121499  p :     0.450425
      px      :     0.190379
      py      :     0.138547
      dz2     :     0.019905  d :     0.103665
      dxz     :     0.020889
      dyz     :     0.013840
      dx2y2   :     0.026097
      dxy     :     0.022934
 99 H s       :     0.631852  s :     0.631852
      pz      :     0.137388  p :     0.401826
      px      :     0.138684
      py      :     0.125755
      dz2     :     0.028848  d :     0.104518
      dxz     :     0.021967
      dyz     :     0.019659
      dx2y2   :     0.016387
      dxy     :     0.017657
100 O s       :     3.205027  s :     3.205027
      pz      :     1.546378  p :     4.408180
      px      :     1.512107
      py      :     1.349696
      dz2     :     0.023719  d :     0.101066
      dxz     :     0.023906
      dyz     :     0.013789
      dx2y2   :     0.027594
      dxy     :     0.012058
      f0      :     0.003848  f :     0.018843
      f+1     :     0.000935
      f-1     :     0.001245
      f+2     :     0.004278
      f-2     :     0.003632
      f+3     :     0.000444
      f-3     :     0.004461
101 H s       :     0.611857  s :     0.611857
      pz      :     0.103241  p :     0.358344
      px      :     0.091380
      py      :     0.163724
      dz2     :     0.009651  d :     0.095297
      dxz     :     0.001443
      dyz     :     0.031559
      dx2y2   :     0.024005
      dxy     :     0.028639
102 H s       :     0.616048  s :     0.616048
      pz      :     0.124333  p :     0.341657
      px      :     0.135041
      py      :     0.082284
      dz2     :     0.018720  d :     0.090251
      dxz     :     0.021334
      dyz     :     0.012979
      dx2y2   :     0.021546
      dxy     :     0.015672
103 O s       :     3.222964  s :     3.222964
      pz      :     1.548383  p :     4.457019
      px      :     1.587715
      py      :     1.320922
      dz2     :     0.011471  d :     0.090787
      dxz     :     0.020932
      dyz     :     0.023151
      dx2y2   :     0.026777
      dxy     :     0.008457
      f0      :     0.001741  f :     0.019187
      f+1     :     0.002233
      f-1     :     0.002909
      f+2     :     0.003799
      f-2     :     0.004406
      f+3     :     0.000758
      f-3     :     0.003343
104 H s       :     0.612708  s :     0.612708
      pz      :     0.144237  p :     0.363122
      px      :     0.129625
      py      :     0.089260
      dz2     :     0.024982  d :     0.095584
      dxz     :     0.021204
      dyz     :     0.017528
      dx2y2   :     0.018032
      dxy     :     0.013838
105 H s       :     0.612423  s :     0.612423
      pz      :     0.101778  p :     0.344401
      px      :     0.093870
      py      :     0.148753
      dz2     :     0.009822  d :     0.090488
      dxz     :     0.002290
      dyz     :     0.029441
      dx2y2   :     0.021410
      dxy     :     0.027524
106 O s       :     3.177410  s :     3.177410
      pz      :     1.289460  p :     4.462740
      px      :     1.520751
      py      :     1.652529
      dz2     :     0.025450  d :     0.075787
      dxz     :     0.026746
      dyz     :     0.007823
      dx2y2   :     0.009758
      dxy     :     0.006010
      f0      :     0.003812  f :     0.015981
      f+1     :     0.003194
      f-1     :     0.002554
      f+2     :     0.002820
      f-2     :     0.002009
      f+3     :     0.000741
      f-3     :     0.000851
107 H s       :     0.634891  s :     0.634891
      pz      :     0.110308  p :     0.410554
      px      :     0.172277
      py      :     0.127969
      dz2     :     0.022981  d :     0.103737
      dxz     :     0.022866
      dyz     :     0.015520
      dx2y2   :     0.020661
      dxy     :     0.021710
108 H s       :     0.636239  s :     0.636239
      pz      :     0.151937  p :     0.380658
      px      :     0.107315
      py      :     0.121405
      dz2     :     0.029858  d :     0.101045
      dxz     :     0.031935
      dyz     :     0.033375
      dx2y2   :     0.003190
      dxy     :     0.002687
109 O s       :     3.216074  s :     3.216074
      pz      :     1.546459  p :     4.464307
      px      :     1.553642
      py      :     1.364206
      dz2     :     0.014594  d :     0.087997
      dxz     :     0.013454
      dyz     :     0.021075
      dx2y2   :     0.017400
      dxy     :     0.021474
      f0      :     0.000459  f :     0.020005
      f+1     :     0.003149
      f-1     :     0.004199
      f+2     :     0.001136
      f-2     :     0.004708
      f+3     :     0.005229
      f-3     :     0.001125
110 H s       :     0.615695  s :     0.615695
      pz      :     0.102861  p :     0.374574
      px      :     0.129030
      py      :     0.142683
      dz2     :     0.008491  d :     0.100386
      dxz     :     0.007155
      dyz     :     0.026800
      dx2y2   :     0.028293
      dxy     :     0.029646
111 H s       :     0.565455  s :     0.565455
      pz      :     0.211750  p :     0.461225
      px      :     0.125866
      py      :     0.123609
      dz2     :     0.027219  d :     0.092851
      dxz     :     0.021279
      dyz     :     0.018537
      dx2y2   :     0.013030
      dxy     :     0.012786
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.3084     6.0000    -0.3084     3.6708     3.6708     0.0000
  1 H      0.7909     1.0000     0.2091     0.9348     0.9348     0.0000
  2 H      0.8311     1.0000     0.1689     0.9650     0.9650     0.0000
  3 C      6.0612     6.0000    -0.0612     3.3091     3.3091    -0.0000
  4 H      0.8756     1.0000     0.1244     1.0453     1.0453    -0.0000
  5 H      0.8380     1.0000     0.1620     0.9717     0.9717    -0.0000
  6 C      6.2190     6.0000    -0.2190     3.5075     3.5075    -0.0000
  7 H      0.8610     1.0000     0.1390     0.9842     0.9842    -0.0000
  8 H      0.7602     1.0000     0.2398     0.8937     0.8937    -0.0000
  9 C      6.4583     6.0000    -0.4583     3.8550     3.8550    -0.0000
 10 H      0.7956     1.0000     0.2044     0.9225     0.9225    -0.0000
 11 H      0.7730     1.0000     0.2270     0.9425     0.9425     0.0000
 12 O      8.4765     8.0000    -0.4765     1.5822     1.5822     0.0000
 13 H      0.7901     1.0000     0.2099     1.0717     1.0717     0.0000
 14 O      8.5749     8.0000    -0.5749     1.9125     1.9125    -0.0000
 15 H      0.7273     1.0000     0.2727     0.9297     0.9297     0.0000
 16 O      8.4896     8.0000    -0.4896     2.0324     2.0324     0.0000
 17 H      0.7902     1.0000     0.2098     1.0086     1.0086    -0.0000
 18 H      0.7318     1.0000     0.2682     0.9653     0.9653     0.0000
 19 O      8.5620     8.0000    -0.5620     2.1243     2.1243     0.0000
 20 H      0.7758     1.0000     0.2242     0.9837     0.9837     0.0000
 21 H      0.7320     1.0000     0.2680     0.9533     0.9533     0.0000
 22 O      8.5957     8.0000    -0.5957     1.9612     1.9612    -0.0000
 23 H      0.6714     1.0000     0.3286     0.9438     0.9438     0.0000
 24 H      0.7265     1.0000     0.2735     0.9702     0.9702    -0.0000
 25 O      8.6152     8.0000    -0.6152     2.0115     2.0115    -0.0000
 26 H      0.7031     1.0000     0.2969     0.9499     0.9499    -0.0000
 27 H      0.7039     1.0000     0.2961     0.9424     0.9424     0.0000
 28 O      8.6169     8.0000    -0.6169     1.9240     1.9240    -0.0000
 29 H      0.7688     1.0000     0.2312     0.9951     0.9951    -0.0000
 30 H      0.6274     1.0000     0.3726     0.8762     0.8762    -0.0000
 31 O      8.6051     8.0000    -0.6051     1.8947     1.8947    -0.0000
 32 H      0.7414     1.0000     0.2586     0.9774     0.9774     0.0000
 33 H      0.6634     1.0000     0.3366     0.9180     0.9180    -0.0000
 34 O      8.5945     8.0000    -0.5945     1.8465     1.8465     0.0000
 35 H      0.6818     1.0000     0.3182     0.9291     0.9291     0.0000
 36 H      0.7405     1.0000     0.2595     1.0241     1.0241     0.0000
 37 O      8.5874     8.0000    -0.5874     1.8205     1.8205    -0.0000
 38 H      0.6628     1.0000     0.3372     0.9209     0.9209    -0.0000
 39 H      0.7293     1.0000     0.2707     0.9432     0.9432    -0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9574 B(  0-C ,  2-H ) :   1.0508 B(  0-C ,  3-C ) :   0.7103 
B(  0-C , 14-O ) :   0.9068 B(  0-C , 85-O ) :  -0.1238 B(  3-C ,  4-H ) :   1.0363 
B(  3-C ,  5-H ) :   0.9891 B(  3-C ,  6-C ) :   0.7735 B(  3-C ,  9-C ) :   0.1002 
B(  3-C , 14-O ) :  -0.2349 B(  3-C , 79-O ) :   0.1327 B(  6-C ,  7-H ) :   0.9460 
B(  6-C ,  8-H ) :   0.9868 B(  6-C ,  9-C ) :   0.6831 B(  9-C , 10-H ) :   0.9902 
B(  9-C , 11-H ) :   1.0022 B(  9-C , 12-O ) :   0.7723 B( 12-O , 13-H ) :   0.9492 
B( 14-O , 15-H ) :   0.9883 B( 14-O , 85-O ) :   0.1550 B( 16-O , 17-H ) :   0.9878 
B( 16-O , 18-H ) :   0.9211 B( 19-O , 20-H ) :   0.9857 B( 19-O , 21-H ) :   0.9542 
B( 22-O , 23-H ) :   0.8733 B( 22-O , 24-H ) :   0.9179 B( 25-O , 26-H ) :   0.9047 
B( 25-O , 27-H ) :   0.9155 B( 28-O , 29-H ) :   0.9607 B( 28-O , 30-H ) :   0.8075 
B( 31-O , 32-H ) :   0.9641 B( 31-O , 33-H ) :   0.8578 B( 34-O , 35-H ) :   0.9129 
B( 34-O , 36-H ) :   0.9376 B( 37-O , 38-H ) :   0.9051 B( 37-O , 39-H ) :   0.8866 
B( 40-O , 41-H ) :   0.9404 B( 40-O , 42-H ) :   0.8934 B( 43-O , 44-H ) :   0.8235 
B( 43-O , 45-H ) :   0.9338 B( 46-O , 47-H ) :   0.9289 B( 46-O , 48-H ) :   0.9293 
B( 49-O , 50-H ) :   0.9455 B( 49-O , 51-H ) :   0.8830 B( 52-O , 53-H ) :   0.9258 
B( 52-O , 54-H ) :   0.9467 B( 55-O , 56-H ) :   0.9331 B( 55-O , 57-H ) :   0.9500 
B( 58-O , 59-H ) :   1.0012 B( 58-O , 60-H ) :   0.9589 B( 61-O , 62-H ) :   0.9176 
B( 61-O , 63-H ) :   0.9514 B( 64-O , 65-H ) :   0.8803 B( 64-O , 66-H ) :   0.9608 
B( 67-O , 68-H ) :   0.9154 B( 67-O , 69-H ) :   0.9401 B( 70-O , 71-H ) :   0.8839 
B( 70-O , 72-H ) :   0.9454 B( 73-O , 74-H ) :   0.8754 B( 73-O , 75-H ) :   0.9056 
B( 76-O , 77-H ) :   0.9201 B( 76-O , 78-H ) :   0.9516 B( 79-O , 80-H ) :   0.9486 
B( 79-O , 81-H ) :   0.8650 B( 82-O , 83-H ) :   0.9717 B( 82-O , 84-H ) :   0.8881 
B( 85-O , 86-H ) :   0.9757 B( 85-O , 87-H ) :   0.9055 B( 88-O , 89-H ) :   0.9746 
B( 88-O , 90-H ) :   0.9348 B( 91-O , 92-H ) :   0.9600 B( 91-O , 93-H ) :   0.9071 
B( 94-O , 95-H ) :   0.9391 B( 94-O , 96-H ) :   0.9880 B( 97-O , 98-H ) :   0.9284 
B( 97-O , 99-H ) :   0.9312 B(100-O ,101-H ) :   0.9206 B(100-O ,102-H ) :   0.9458 
B(103-O ,104-H ) :   0.9117 B(103-O ,105-H ) :   0.9164 B(106-O ,107-H ) :   0.9597 
B(106-O ,108-H ) :   0.9783 B(109-O ,110-H ) :   0.9669 B(109-O ,111-H ) :   0.7975 


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

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

Total SCF time: 0 days 0 hours 11 min 45 sec 

Total time                  ....     705.424 sec
Sum of individual times     ....     685.065 sec  ( 97.1%)

Fock matrix formation       ....     608.565 sec  ( 86.3%)
  Split-RI-J                ....      50.298 sec  (  8.3% of F)
  Chain of spheres X        ....     515.528 sec  ( 84.7% of F)
  XC integration            ....      33.595 sec  (  5.5% of F)
    Basis function eval.    ....       6.422 sec  ( 19.1% of XC)
    Density eval.           ....      13.680 sec  ( 40.7% of XC)
    XC-Functional eval.     ....       0.312 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.202 sec  ( 24.4% of XC)
Diagonalization             ....      12.641 sec  (  1.8%)
Density matrix formation    ....       2.220 sec  (  0.3%)
Population analysis         ....       4.349 sec  (  0.6%)
Initial guess               ....       6.417 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.602 sec  (  1.9%)
SOSCF solution              ....      13.078 sec  (  1.9%)
Grid generation             ....      24.193 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1193.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2924.029770549493
-------------------------   --------------------



           ************************************************************
           *        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                  ...  634
Basis set dimensions             ... 2784
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 ( 32.8 sec)
RI-J gradient            (SHARK) ... done ( 13.1 sec)
COSX-gradient                    ... done (142.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1566 FIXED CARTESIAN COORDINATES
   1   C   :    0.037036372   -0.018727146    0.008096420
   2   H   :   -0.007487938   -0.017208223   -0.014213952
   3   H   :   -0.016861641    0.007598491   -0.016253844
   4   C   :   -0.004478649    0.019308689    0.007477831
   5   H   :   -0.005725953   -0.001660615    0.003135710
   6   H   :   -0.002566343   -0.001066279   -0.006864833
   7   C   :    0.008216007    0.011411602   -0.020627642
   8   H   :   -0.014183817   -0.014168894    0.014801607
   9   H   :    0.019220335   -0.002974781   -0.002297734
  10   C   :    0.045930262   -0.004870543    0.012940574
  11   H   :   -0.013302789    0.008222584   -0.012838458
  12   H   :   -0.022941852    0.000750380   -0.000219367
  13   O   :   -0.015506436   -0.002803520    0.009936256
  14   H   :    0.009165179    0.007429243   -0.005400407
  15   O   :   -0.005880064   -0.016908316    0.003669641
  16   H   :   -0.011587166    0.030559343    0.015534408
  17   O   :    0.020293838   -0.000820027   -0.009043409
  18   H   :   -0.023742058   -0.007849242   -0.008301055
  19   H   :   -0.005140921    0.012397919    0.019835203
  20   O   :   -0.024604866    0.015137569    0.012239467
  21   H   :   -0.000553566    0.000417936   -0.004926150
  22   H   :    0.024557207   -0.013236331   -0.010878516
  23   O   :   -0.025919655    0.017743436   -0.002807486
  24   H   :    0.020571320   -0.012811003   -0.002751508
  25   H   :   -0.005339364   -0.004183247   -0.000514800
  26   O   :    0.009956401   -0.006280005    0.022369463
  27   H   :    0.001838842   -0.009359670    0.000068201
  28   H   :   -0.006170491    0.015338652   -0.009379458
  29   O   :   -0.011205895   -0.009111385    0.022447007
  30   H   :   -0.002231415    0.003710955   -0.003164601
  31   H   :    0.008368332   -0.000151368   -0.020235407
  32   O   :    0.019264296   -0.025853892   -0.014892611
  33   H   :   -0.005959379    0.014352746    0.010489181
  34   H   :    0.003995479    0.011074081    0.001562723
  35   O   :   -0.024232235   -0.042677231    0.022955698
  36   H   :    0.013217065   -0.002049991   -0.006622133
  37   H   :    0.001333173    0.017876408    0.000833955
  38   O   :    0.067956244    0.017110262    0.031189712
  39   H   :   -0.041330129   -0.002220155   -0.030392647
  40   H   :   -0.005887523    0.000371723   -0.005855301
  41   O   :    0.001890521   -0.000824155    0.002757926
  42   H   :    0.003696230    0.004693515    0.001504585
  43   H   :   -0.009649373   -0.000851249   -0.008855787
  44   O   :   -0.018991986   -0.010204684   -0.000572714
  45   H   :    0.024756256    0.004989321    0.010487872
  46   H   :   -0.008207365    0.011345300   -0.014949249
  47   O   :   -0.019119232    0.024785667   -0.036518693
  48   H   :    0.006468598   -0.009235009    0.015218505
  49   H   :    0.010021271   -0.019050170    0.017840205
  50   O   :    0.012037207   -0.013683199   -0.016261341
  51   H   :    0.003446593    0.001742464    0.004419803
  52   H   :   -0.007893559    0.009319274   -0.004787084
  53   O   :   -0.000429738   -0.017987940    0.002986439
  54   H   :   -0.001833680    0.009824840   -0.008713820
  55   H   :   -0.000292315    0.003598497   -0.007738639
  56   O   :   -0.007796474    0.004819242    0.015910823
  57   H   :    0.014960518   -0.008994680   -0.018703150
  58   H   :   -0.001665774    0.001765458   -0.008831783
  59   O   :   -0.028441106    0.019445424   -0.015174597
  60   H   :    0.029398488   -0.025418700   -0.003515414
  61   H   :   -0.002086151    0.002700315    0.017077100
  62   O   :   -0.008555335    0.010062572   -0.022927858
  63   H   :   -0.021862578    0.005548888   -0.013589973
  64   H   :    0.021445724   -0.019072646    0.018520790
  65   O   :   -0.014589438   -0.023448914   -0.008664314
  66   H   :    0.017722467    0.023139881    0.004083025
  67   H   :    0.001090897   -0.003014210   -0.004144362
  68   O   :   -0.021864574    0.001853306   -0.010342177
  69   H   :    0.002355076   -0.007355677   -0.001024663
  70   H   :    0.013984507    0.002442540    0.019679920
  71   O   :    0.002640946    0.013420453   -0.005392771
  72   H   :   -0.002183115   -0.002916310    0.003398050
  73   H   :   -0.004425112    0.001786000    0.000360542
  74   O   :   -0.009221016   -0.005406797   -0.012761269
  75   H   :    0.002031465   -0.018308579    0.016952521
  76   H   :    0.005661715    0.016460524   -0.002357693
  77   O   :    0.000219914   -0.032667217    0.007945439
  78   H   :   -0.001186173    0.010659558   -0.001308975
  79   H   :   -0.006811397    0.027926268   -0.001560055
  80   O   :   -0.013453620   -0.007351379    0.007166023
  81   H   :    0.009091210    0.000081519   -0.002725302
  82   H   :    0.009738946    0.006071581    0.003357817
  83   O   :   -0.014609010    0.031782052   -0.018886549
  84   H   :    0.003659441    0.001287452    0.002317534
  85   H   :    0.012894017   -0.032767071    0.025835121
  86   O   :   -0.024386462    0.001367937   -0.025614454
  87   H   :    0.012525546   -0.004597451    0.035815521
  88   H   :    0.011705804    0.002112327   -0.007518518
  89   O   :   -0.046879680   -0.001970922   -0.007196131
  90   H   :    0.037848346   -0.005019748    0.024488912
  91   H   :    0.017783029   -0.004037442   -0.016060994
  92   O   :   -0.013546842   -0.012547254    0.004691824
  93   H   :    0.007126021    0.006095546   -0.002703740
  94   H   :    0.007731375    0.003925110    0.004974782
  95   O   :    0.071761594   -0.034737578    0.028180503
  96   H   :   -0.007749143   -0.032154734   -0.035143085
  97   H   :   -0.054925545    0.062838398    0.003181390
  98   O   :    0.033955800   -0.000983557   -0.010052854
  99   H   :   -0.022778985    0.014753682    0.009364862
 100   H   :   -0.014001753   -0.009772647   -0.012244167
 101   O   :    0.012225626   -0.003755663    0.012358862
 102   H   :    0.006369453    0.000256969   -0.003497049
 103   H   :   -0.015596954    0.017449290   -0.010081039
 104   O   :   -0.009170328    0.023793110   -0.010148426
 105   H   :    0.000218294   -0.001122103   -0.003942113
 106   H   :   -0.006460070   -0.021363193    0.004605287
 107   O   :    0.024473788    0.016321318    0.004434410
 108   H   :   -0.019506353   -0.008706479   -0.002502263
 109   H   :   -0.010581758   -0.003217164    0.001592048
 110   O   :   -0.017846670    0.010684422   -0.012379675
 111   H   :    0.002366993   -0.012951477    0.010378966
 112   H   :    0.020576175    0.000230914    0.006644291
 113   Q   :   -0.094301428   -0.124138938   -0.238069847
 114   Q   :   -0.177690129    0.012832728    0.233128510
 115   Q   :    0.281155627    0.114332849    0.007796716
 116   Q   :   -0.198332508    0.124908470    0.166460644
 117   Q   :    0.073819821    0.058653698   -0.228920161
 118   Q   :    0.127808906   -0.187422802    0.055085786
 119   Q   :    0.035717418    0.021376438   -0.282906183
 120   Q   :   -0.121016281    0.177311316    0.162152222
 121   Q   :    0.095068093   -0.199384452    0.120966836
 122   Q   :    0.014798202   -0.293270435    0.080864767
 123   Q   :   -0.188643937    0.177654195    0.085451886
 124   Q   :    0.177777269    0.110918649   -0.171453200
 125   Q   :    0.302310762    0.055749664    0.080301040
 126   Q   :   -0.098862871   -0.299145079   -0.087053143
 127   Q   :   -0.199493108    0.244228559    0.013937881
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 407   Q   :   -0.092098295    0.044230838   -0.232817510
 408   Q   :    0.283706008   -0.068761058    0.066282888
 409   Q   :   -0.186859384    0.013631542    0.158751274
 410   Q   :   -0.006152277   -0.258412723    0.063511632
 411   Q   :   -0.190885387    0.134700967   -0.074965494
 412   Q   :    0.188419488    0.122122389    0.015018671
 413   Q   :    0.059092139   -0.155185719   -0.203498359
 414   Q   :   -0.205206975   -0.022608073    0.158137479
 415   Q   :    0.144486441    0.176870688    0.032749554
 416   Q   :    0.044530215   -0.274727598   -0.097735837
 417   Q   :    0.156101116    0.154972165    0.154054692
 418   Q   :   -0.205802301    0.115816217   -0.059541448
 419   Q   :   -0.177916851    0.210611713    0.012880281
 420   Q   :    0.163114077   -0.089067230    0.144483451
 421   Q   :    0.004437721   -0.130364892   -0.169676049
 422   Q   :   -0.247568281    0.010831471   -0.169152279
 423   Q   :    0.013261218   -0.004558812    0.283572706
 424   Q   :    0.228211078    0.000701117   -0.111516936
 425   Q   :   -0.011422171    0.187560801   -0.152551111
 426   Q   :   -0.101009018   -0.024675432    0.238121535
 427   Q   :    0.106016499   -0.159159160   -0.074438994
 428   Q   :    0.055199017    0.079962959    0.261433947
 429   Q   :   -0.211250929    0.059492936   -0.135675354
 430   Q   :    0.153308447   -0.138828912   -0.116696742
 431   Q   :   -0.112151985    0.140633817    0.173977181
 432   Q   :   -0.116052994   -0.216252196   -0.122978036
 433   Q   :    0.234039144    0.073642837   -0.055541855
 434   Q   :    0.245777518    0.120723438   -0.120899184
 435   Q   :   -0.200739881   -0.142385221   -0.188706701
 436   Q   :   -0.039555563    0.025602117    0.304146337
 437   Q   :   -0.078889322   -0.072069714    0.281824582
 438   Q   :    0.045412062    0.253066673   -0.118676324
 439   Q   :    0.036671794   -0.169783994   -0.160096799
 440   Q   :    0.122542993   -0.018473124    0.257505105
 441   Q   :   -0.254927888    0.164092406   -0.048641229
 442   Q   :    0.122463280   -0.140350155   -0.213441370
 443   Q   :    0.160759617   -0.229363621   -0.046247932
 444   Q   :   -0.274564519    0.009453925   -0.069437965
 445   Q   :    0.105064668    0.220786668    0.120643517
 446   Q   :   -0.053002122   -0.246787286    0.040317025
 447   Q   :    0.177593056    0.121557093   -0.173839974
 448   Q   :   -0.116329866    0.139034222    0.131060840
 449   Q   :    0.178162827   -0.232763764    0.021265009
 450   Q   :    0.028812829    0.223208464    0.168447472
 451   Q   :   -0.223081598    0.003916681   -0.179116489
 452   Q   :   -0.259422991    0.140972430    0.076616532
 453   Q   :    0.120599058    0.010155931   -0.271606631
 454   Q   :    0.132456527   -0.159830594    0.196104032
 455   Q   :   -0.027840508   -0.213523030   -0.198973054
 456   Q   :   -0.160968737    0.214749704    0.041163614
 457   Q   :    0.188201286    0.008403856    0.159274944
 458   Q   :    0.216995996   -0.159413285   -0.033306709
 459   Q   :   -0.148641214    0.149960288   -0.177584986
 460   Q   :   -0.058964411    0.008076843    0.210678439
 461   Q   :   -0.122538845   -0.235964646   -0.115561592
 462   Q   :    0.173702280    0.153318355   -0.127094749
 463   Q   :   -0.055972664    0.083802805    0.251663769
 464   Q   :    0.120678417    0.057384611    0.246903879
 465   Q   :    0.141751420   -0.129706937   -0.219680625
 466   Q   :   -0.259289151    0.065217675   -0.027206951
 467   Q   :    0.082440176    0.276722203   -0.059752719
 468   Q   :   -0.138614318   -0.165219932   -0.181393097
 469   Q   :    0.045132601   -0.098342606    0.248359152
 470   Q   :   -0.203063921   -0.224141213   -0.006929583
 471   Q   :   -0.024282978    0.232063673    0.193012174
 472   Q   :    0.232636022   -0.005843730   -0.188244222
 473   Q   :   -0.073154263   -0.107744503    0.232314227
 474   Q   :    0.236462881   -0.035694469   -0.120460917
 475   Q   :   -0.181039110    0.137461998   -0.101071639
 476   Q   :   -0.084517176    0.272407534   -0.046268337
 477   Q   :    0.225971040   -0.098652494    0.130068476
 478   Q   :   -0.138163829   -0.174281033   -0.070601739
 479   Q   :   -0.060240416    0.171230619   -0.245520504
 480   Q   :   -0.169300536   -0.021205830    0.216658110
 481   Q   :    0.234494477   -0.147435478    0.024774750
 482   Q   :    0.245043910    0.068709447    0.034892175
 483   Q   :   -0.108348093   -0.260405754   -0.039111635
 484   Q   :   -0.135846517    0.195791880   -0.006938271
 485   Q   :   -0.278041239    0.057043322   -0.017217088
 486   Q   :    0.095306387   -0.275874386    0.096733454
 487   Q   :    0.179573783    0.200932222   -0.081473585
 488   Q   :   -0.279787853   -0.117902515   -0.108858732
 489   Q   :    0.058275422    0.007314708    0.308941285
 490   Q   :    0.217489252    0.111825031   -0.200886874
 491   Q   :   -0.199600654    0.176268482   -0.106478962
 492   Q   :   -0.030932255   -0.290076350    0.062149597
 493   Q   :    0.238730927    0.109011125    0.044257532
 494   Q   :    0.040539179    0.058875757   -0.260892591
 495   Q   :   -0.125448571   -0.279901957    0.110398139
 496   Q   :    0.077603267    0.227259015    0.158831166
 497   Q   :   -0.249986771   -0.096311323   -0.023009640
 498   Q   :    0.154653202    0.089476904    0.230373602
 499   Q   :    0.103554306    0.013681852   -0.211512253
 500   Q   :    0.139196379    0.095844178    0.203353523
 501   Q   :   -0.204333692   -0.187513919   -0.005304081
 502   Q   :    0.066220073    0.083255500   -0.198296607
 503   Q   :    0.171187363    0.035172438    0.207788150
 504   Q   :   -0.003927430   -0.205708813   -0.214907610
 505   Q   :   -0.158847002    0.169348758    0.009802169
 506   Q   :    0.091163301    0.262992047    0.055963152
 507   Q   :   -0.298835909   -0.049547121   -0.055281665
 508   Q   :    0.205922028   -0.217772755   -0.002189815
 509   Q   :    0.235105618    0.203255352   -0.073122228
 510   Q   :   -0.160329678    0.077858594    0.230817391
 511   Q   :   -0.072242767   -0.277246875   -0.156649240
 512   Q   :    0.003942222   -0.183634077   -0.222445591
 513   Q   :   -0.104907336    0.296320239   -0.067722278
 514   Q   :    0.092238630   -0.111790589    0.296047103
 515   Q   :   -0.247641581    0.159601677    0.001833807
 516   Q   :    0.035636005   -0.283054414   -0.089028851
 517   Q   :    0.216944999    0.127958464    0.089436913
 518   Q   :    0.173037538   -0.021921272   -0.202384572
 519   Q   :   -0.230039771    0.125728886    0.003920105
 520   Q   :    0.068474824   -0.113335121    0.192003134
 521   Q   :   -0.173356885   -0.083826179    0.219254108
 522   Q   :    0.300281605   -0.119149795   -0.029827218
 523   Q   :   -0.123718713    0.193861480   -0.212818476
 524   Q   :    0.139524163    0.190473174    0.051279833
 525   Q   :   -0.147642973   -0.179569792    0.191624226
 526   Q   :    0.011081281   -0.016884343   -0.249630003
 527   Q   :   -0.013347539    0.064227348    0.307691583
 528   Q   :   -0.225975237    0.099186376   -0.169634205
 529   Q   :    0.244167453   -0.153784525   -0.145085933
 530   Q   :    0.225429919   -0.109518633    0.056809928
 531   Q   :   -0.177194729    0.100749685    0.166547144
 532   Q   :   -0.045827401    0.008065759   -0.234061649
 533   Q   :    0.252612809    0.027953266    0.088305866
 534   Q   :   -0.215278854   -0.162998058    0.115890775
 535   Q   :   -0.041444764    0.138142335   -0.199358899
 536   Q   :    0.264228558    0.138465986    0.010034473
 537   Q   :   -0.256119293    0.106539445   -0.075364644
 538   Q   :   -0.009588831   -0.240973461    0.054729922
 539   Q   :   -0.265654575    0.165243778   -0.009363847
 540   Q   :   -0.024456443   -0.298680375   -0.086217535
 541   Q   :    0.279774475    0.131063729    0.098240586
 542   Q   :    0.287628544    0.129500171    0.004472726
 543   Q   :   -0.056849219   -0.226905854    0.165563147
 544   Q   :   -0.224314437    0.104332049   -0.161430259
 545   Q   :    0.278644478   -0.034035115   -0.085007627
 546   Q   :   -0.238409505   -0.077557327   -0.145323649
 547   Q   :   -0.037450143    0.102872293    0.222961573
 548   Q   :   -0.008295063   -0.206790478    0.138492395
 549   Q   :    0.192324854    0.207480499    0.015695313
 550   Q   :   -0.173890437    0.000356387   -0.153772666
 551   Q   :    0.026060173   -0.120411166    0.244048828
 552   Q   :    0.193534616   -0.008993621   -0.234317954
 553   Q   :   -0.224334007    0.125412623   -0.017223221
 554   Q   :    0.281847263   -0.150521670    0.019298104
 555   Q   :   -0.026466983    0.235257696    0.059982365
 556   Q   :   -0.247340968   -0.097263090   -0.075131637
 557   Q   :   -0.051289228   -0.189347105   -0.191961664
 558   Q   :    0.040685723   -0.034050066    0.272970076
 559   Q   :    0.022211504    0.212270010   -0.085363522
 560   Q   :   -0.191679040   -0.156987416    0.160787757
 561   Q   :    0.002969115   -0.012516274   -0.278041989
 562   Q   :    0.192353326    0.162193738    0.113927927
 563   Q   :   -0.236361706   -0.158157322   -0.056875822
 564   Q   :    0.293590874   -0.084976053   -0.018363798
 565   Q   :   -0.051788097    0.244888729    0.079668326
 566   Q   :    0.068322563   -0.229820525    0.119325551
 567   Q   :   -0.017718641    0.057220526   -0.262639668
 568   Q   :   -0.052985227    0.177927799    0.144313128
 569   Q   :   -0.138072867    0.221511996   -0.011905689
 570   Q   :    0.218071990   -0.029592053    0.177324019
 571   Q   :   -0.072910089   -0.197025397   -0.167769388
 572   Q   :    0.006256448    0.009888703   -0.255745602
 573   Q   :    0.119091195    0.138670967    0.152475234
 574   Q   :   -0.124832864   -0.152597419    0.096756553
 575   Q   :    0.009776867    0.200685329    0.190714109
 576   Q   :   -0.241017671   -0.004129455   -0.218057486
 577   Q   :    0.230795073   -0.203426550    0.020769833
 578   Q   :    0.068793887   -0.265516407    0.183012155
 579   Q   :   -0.044290119   -0.038468783   -0.290931334
 580   Q   :   -0.022990458    0.301849376    0.115862187
 581   Q   :   -0.339776669    0.088699895   -0.050256891
 582   Q   :    0.133254528    0.066148691   -0.240160905
 583   Q   :    0.197724440   -0.159099322    0.290945128
 584   Q   :   -0.208268277    0.221938288    0.047446007
 585   Q   :    0.235573384    0.030639276   -0.116403444
 586   Q   :   -0.036680460   -0.251522456    0.071395345
 587   Q   :   -0.143762352    0.074260925   -0.217128588
 588   Q   :    0.246465975    0.079169504    0.081034665
 589   Q   :   -0.107354237   -0.147493399    0.150787378
 590   Q   :   -0.225758167    0.160422788    0.060787138
 591   Q   :   -0.013778368   -0.230286972   -0.160682430
 592   Q   :    0.228121340    0.073500719    0.095197428
 593   Q   :   -0.149377380    0.220835611    0.058065647
 594   Q   :    0.198283205   -0.067126266    0.122846972
 595   Q   :   -0.059022051   -0.137977752   -0.190056268
 596   Q   :    0.067768584    0.242621393    0.003673420
 597   Q   :   -0.108592022   -0.099341876    0.182551266
 598   Q   :    0.044474557   -0.137172456   -0.193784385
 599   Q   :   -0.168459677   -0.114443794    0.218013583
 600   Q   :    0.023489884    0.303179229   -0.050015664
 601   Q   :    0.164401813   -0.189598527   -0.166388388
 602   Q   :   -0.020171335   -0.015515484   -0.271461081
 603   Q   :   -0.166295098    0.119168003    0.175293011
 604   Q   :    0.181778083   -0.107238904    0.083872187
 605   Q   :    0.065917567    0.092941140    0.251873632
 606   Q   :   -0.073558773    0.168553489   -0.242469260
 607   Q   :    0.003986925   -0.247091537   -0.016582083
 608   Q   :    0.017214766    0.149022000    0.193006523
 609   Q   :    0.154950646   -0.201912138   -0.072327231
 610   Q   :   -0.189305164    0.056375988   -0.122160347
 611   Q   :    0.254338932    0.011727687    0.048126058
 612   Q   :   -0.172101947   -0.199278825   -0.052890598
 613   Q   :   -0.086194644    0.179457041    0.001219515
 614   Q   :    0.128713061    0.239895933   -0.006917609
 615   Q   :   -0.272685622   -0.039797377   -0.082804632
 616   Q   :    0.130639417   -0.200548682    0.101015831
 617   Q   :    0.074758509   -0.156437534    0.240089563
 618   Q   :    0.138215303    0.102108799   -0.171187008
 619   Q   :   -0.203567155    0.034169490   -0.070468515
 620   Q   :   -0.092201638   -0.231284503   -0.118421044
 621   Q   :    0.274529079    0.073686940   -0.004809892
 622   Q   :   -0.179012414    0.159665406    0.126110586
 623   Q   :   -0.256236106    0.013965148   -0.129827638
 624   Q   :    0.243359498   -0.030947249   -0.143425370
 625   Q   :    0.017831102    0.002914849    0.278271406
 626   Q   :   -0.053766449    0.266163752   -0.053518710
 627   Q   :    0.144931469   -0.102930684    0.231704015
 628   Q   :   -0.088652321   -0.146158049   -0.172501712
 629   Q   :    0.240730244   -0.037619538   -0.090923940
 630   Q   :   -0.075835897    0.213228094    0.124122268
 631   Q   :   -0.160248691   -0.175122638   -0.036213500
 632   Q   :    0.223589930   -0.156095227    0.104722294
 633   Q   :   -0.239688045   -0.119547078   -0.137351013
 634   Q   :    0.012151077    0.281551914    0.033176856

Difference to translation invariance:
           :   -0.0004559566   -0.0014233762    0.0000460439

Difference to rotation invariance:
           :    0.0280740164   -0.0041584534   -0.0130292278

Norm of the cartesian gradient     ...    6.3391141093
RMS gradient                       ...    0.1453527702
MAX gradient                       ...    0.3397766692

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

Total SCF gradient time            ...      233.604 sec

One electron gradient       ....      32.838 sec  ( 14.1%)
RI-J Coulomb gradient       ....      13.092 sec  (  5.6%)
COSX gradient               ....     142.156 sec  ( 60.9%)
XC gradient                 ....      17.514 sec  (  7.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 875.9 MB

                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final084.orca.gbw
Electron density                                ... final084.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.388803, 21.527885 21.146153)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.55048      -0.56588      -0.09884
Nuclear contribution   :      4.69527       0.59216       4.55093
                        -----------------------------------------
Total Dipole Moment    :      6.24575       0.02628       4.45209
                        -----------------------------------------
Magnitude (a.u.)       :      7.67015
Magnitude (Debye)      :     19.49596



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001630     0.001305     0.001151 
Rotational constants in MHz :    48.871538    39.120530    34.519248 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     5.464573    -1.222814    -5.241594 
x,y,z [Debye]:    13.889840    -3.108147   -13.323074 

 

Timings for individual modules:

Sum of individual times         ...      962.522 sec (=  16.042 min)
GTO integral calculation        ...       14.045 sec (=   0.234 min)   1.5 %
SCF iterations                  ...      710.309 sec (=  11.838 min)  73.8 %
SCF Gradient evaluation         ...      238.167 sec (=   3.969 min)  24.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 16 minutes 10 seconds 907 msec
