
                                 *****************
                                 * 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 = final011.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.03  12.27  11.49  #1
| 28>   H  11.52  12.34  12.5  #2
| 29>   H  11.9  13.25  10.93  #3
| 30>   C  11.48  11.03  10.73  #4
| 31>   H  12.11  10.73  9.84  #5
| 32>   H  11.48  10.21  11.42  #6
| 33>   C  10.04  11.29  10.25  #7
| 34>   H  10.12  11.71  9.25  #8
| 35>   H  9.68  12.03  10.94  #9
| 36>   C  9.27  10.01  10.17  #10
| 37>   H  9.91  9.33  9.66  #11
| 38>   H  8.25  10.12  9.61  #12
| 39>   O  9.03  9.51  11.53  #13
| 40>   H  9.26  8.59  11.57  #14
| 41>   O  13.4  12.09  11.74  #15
| 42>   H  13.58  11.67  12.59  #16
| 43>   O  9.71  12.93  15.05  #17
| 44>   H  10.21  13.61  14.59  #18
| 45>   H  9.2  12.54  14.33  #19
| 46>   O  12.39  8.36  13.49  #20
| 47>   H  12.42  9.2  13.9  #21
| 48>   H  12.06  7.7  14.14  #22
| 49>   O  13.61  14.93  12.32  #23
| 50>   H  13.86  14.05  12.12  #24
| 51>   H  12.69  15.03  12.58  #25
| 52>   O  12.19  11.35  14.86  #26
| 53>   H  12.93  11.94  14.89  #27
| 54>   H  11.35  11.85  14.93  #28
| 55>   O  7.73  6.77  9.32  #29
| 56>   H  7.6  6.25  10.11  #30
| 57>   H  8.7  6.82  9.17  #31
| 58>   O  14.25  16.04  14.93  #32
| 59>   H  14.11  15.56  14.08  #33
| 60>   H  14.4  16.98  14.59  #34
| 61>   O  10.78  14.12  7.59  #35
| 62>   H  10.5  13.27  7.16  #36
| 63>   H  11.75  14.09  7.75  #37
| 64>   O  5.45  8.55  9.93  #38
| 65>   H  5.57  8.57  10.89  #39
| 66>   H  6.16  7.98  9.63  #40
| 67>   O  5.91  9.35  12.68  #41
| 68>   H  5.31  9.44  13.39  #42
| 69>   H  6.53  10.1  12.81  #43
| 70>   O  9.92  7.38  7.53  #44
| 71>   H  9.89  7.03  6.66  #45
| 72>   H  10.64  8.04  7.58  #46
| 73>   O  14.33  11.96  9.05  #47
| 74>   H  13.96  12.7  8.58  #48
| 75>   H  13.99  12.05  9.95  #49
| 76>   O  16.15  14.27  13.51  #50
| 77>   H  15.86  15.09  13.11  #51
| 78>   H  16.69  14.54  14.27  #52
| 79>   O  14.96  12.11  14.27  #53
| 80>   H  15.23  11.87  15.18  #54
| 81>   H  15.32  12.93  13.97  #55
| 82>   O  6.1  5.3  7.36  #56
| 83>   H  5.47  6  7.25  #57
| 84>   H  6.47  5.7  8.12  #58
| 85>   O  5.2  11.42  9.84  #59
| 86>   H  5.93  12.11  9.88  #60
| 87>   H  5.59  10.6  10.12  #61
| 88>   O  8.86  14.5  11.95  #62
| 89>   H  8.76  15.43  12.31  #63
| 90>   H  9.1  14.64  10.98  #64
| 91>   O  12.84  5.46  14.4  #65
| 92>   H  13.56  5.33  15.02  #66
| 93>   H  12.66  4.64  13.94  #67
| 94>   O  14.66  15.98  10  #68
| 95>   H  14.55  15.83  10.95  #69
| 96>   H  13.77  16.3  9.76  #70
| 97>   O  7.66  14.54  16.82  #71
| 98>   H  6.79  14.47  16.41  #72
| 99>   H  8.3  13.98  16.36  #73
|100>   O  15.68  9.79  12.72  #74
|101>   H  16.57  9.84  12.5  #75
|102>   H  15.4  10.57  13.28  #76
|103>   O  14.52  9.23  8.51  #77
|104>   H  14.22  9.06  9.42  #78
|105>   H  14.47  10.21  8.53  #79
|106>   O  7.02  11.97  6.93  #80
|107>   H  7.92  12.06  6.56  #81
|108>   H  7.07  11.08  7.32  #82
|109>   O  10.43  6.75  15.51  #83
|110>   H  11.05  5.99  15.36  #84
|111>   H  10.71  7.28  16.28  #85
|112>   O  13.75  8.19  11.1  #86
|113>   H  13.49  8.63  11.94  #87
|114>   H  12.87  7.83  10.83  #88
|115>   O  7.71  7.21  13.47  #89
|116>   H  7.23  8  13.17  #90
|117>   H  8.2  7.45  14.28  #91
|118>   O  10.91  7.36  11.16  #92
|119>   H  11.48  7.35  11.98  #93
|120>   H  10.46  6.48  11.15  #94
|121>   O  10.65  11.74  17.69  #95
|122>   H  11.39  12.37  17.7  #96
|123>   H  10.07  11.95  16.97  #97
|124>   O  13.39  9.56  16.82  #98
|125>   H  12.55  10.06  16.75  #99
|126>   H  13.35  9.03  17.65  #100
|127>   O  7.83  11.53  13.39  #101
|128>   H  8.38  11.05  12.78  #102
|129>   H  7.96  11.12  14.29  #103
|130>   O  11.08  14.8  13.45  #104
|131>   H  11  15.65  13.88  #105
|132>   H  10.3  14.74  12.86  #106
|133>   O  7.53  5.01  11.63  #107
|134>   H  6.75  4.47  11.58  #108
|135>   H  7.35  5.73  12.28  #109
|136>   O  7  8.78  7.26  #110
|137>   H  7.68  8.4  7.82  #111
|138>   H  6.77  8.15  6.54  #112
|139>   Q  0.6645  15.68$  16.6$  20.92$
|140>   Q  0.6645  14.7$  15.65$  20.28$
|141>   Q  -1.3290  15.43$  15.88$  20.6$
|142>   Q  0.6645  9.8$  11.22$  5.21$
|143>   Q  0.6645  9.18$  12.55$  4.72$
|144>   Q  -1.3290  9.41$  11.98$  5.3$
|145>   Q  0.6645  5.42$  6.81$  3$
|146>   Q  0.6645  5.51$  5.88$  1.82$
|147>   Q  -1.3290  5.8$  6.22$  2.51$
|148>   Q  0.6645  11.91$  5.47$  1.72$
|149>   Q  0.6645  12.1$  4.01$  2.23$
|150>   Q  -1.3290  12.04$  4.85$  2.31$
|151>   Q  0.6645  9.2$  9.32$  15.95$
|152>   Q  0.6645  7.71$  9.3$  16.03$
|153>   Q  -1.3290  8.46$  9.57$  15.74$
|154>   Q  0.6645  19.32$  6.83$  13.31$
|155>   Q  0.6645  19.62$  8.24$  13.84$
|156>   Q  -1.3290  19.81$  7.46$  13.54$
|157>   Q  0.6645  3.94$  4.96$  12.98$
|158>   Q  0.6645  3.71$  3.53$  12.97$
|159>   Q  -1.3290  4$  4.22$  13.35$
|160>   Q  0.6645  8.71$  15.68$  2.36$
|161>   Q  0.6645  7.61$  15.25$  3.35$
|162>   Q  -1.3290  8.35$  15.6$  3.09$
|163>   Q  0.6645  6.88$  1.24$  16.25$
|164>   Q  0.6645  5.99$  1.8$  17.33$
|165>   Q  -1.3290  6.67$  1.76$  16.88$
|166>   Q  0.6645  13.07$  0.7$  7.63$
|167>   Q  0.6645  11.99$  0.84$  8.76$
|168>   Q  -1.3290  12.79$  0.75$  8.41$
|169>   Q  0.6645  5.86$  18.56$  4.21$
|170>   Q  0.6645  5.28$  18.19$  5.56$
|171>   Q  -1.3290  5.89$  18.38$  5.02$
|172>   Q  0.6645  15.48$  19.29$  10.41$
|173>   Q  0.6645  16.26$  18.01$  11.27$
|174>   Q  -1.3290  15.91$  18.84$  11.04$
|175>   Q  0.6645  5.17$  2.49$  11.02$
|176>   Q  0.6645  6.06$  2.73$  9.83$
|177>   Q  -1.3290  5.87$  2.72$  10.64$
|178>   Q  0.6645  15.12$  19.21$  3.88$
|179>   Q  0.6645  14.22$  19.25$  5.11$
|180>   Q  -1.3290  14.54$  19.54$  4.41$
|181>   Q  0.6645  7.25$  9.37$  4.47$
|182>   Q  0.6645  6.51$  10.48$  5.31$
|183>   Q  -1.3290  6.67$  9.97$  4.63$
|184>   Q  0.6645  13.2$  14.78$  6.53$
|185>   Q  0.6645  14.32$  13.72$  6.35$
|186>   Q  -1.3290  13.81$  14.22$  6.81$
|187>   Q  0.6645  14.23$  16.6$  2.77$
|188>   Q  0.6645  12.79$  16.96$  2.55$
|189>   Q  -1.3290  13.45$  16.47$  2.84$
|190>   Q  0.6645  2.69$  7.8$  6.31$
|191>   Q  0.6645  1.86$  8.61$  5.52$
|192>   Q  -1.3290  2.2$  7.91$  5.7$
|193>   Q  0.6645  14.04$  4.86$  17.27$
|194>   Q  0.6645  14.12$  4.09$  18.55$
|195>   Q  -1.3290  13.73$  4.43$  17.93$
|196>   Q  0.6645  2.81$  1.99$  10.99$
|197>   Q  0.6645  3.17$  1.29$  12.14$
|198>   Q  -1.3290  3.15$  1.97$  11.7$
|199>   Q  0.6645  9.57$  3.19$  7.23$
|200>   Q  0.6645  8.59$  3.83$  6.2$
|201>   Q  -1.3290  8.87$  3.26$  6.76$
|202>   Q  0.6645  12.54$  20.13$  16.7$
|203>   Q  0.6645  11.43$  20.03$  15.58$
|204>   Q  -1.3290  11.81$  19.91$  16.34$
|205>   Q  0.6645  14.79$  2.32$  14.45$
|206>   Q  0.6645  14.99$  2.91$  13.09$
|207>   Q  -1.3290  15.18$  2.84$  13.9$
|208>   Q  0.6645  4.26$  11.37$  3.83$
|209>   Q  0.6645  4.03$  11.25$  5.41$
|210>   Q  -1.3290  3.88$  11.48$  4.6$
|211>   Q  0.6645  17.4$  21.15$  12.56$
|212>   Q  0.6645  17.46$  20.02$  11.61$
|213>   Q  -1.3290  17.76$  20.47$  12.22$
|214>   Q  0.6645  17.87$  10.73$  18.8$
|215>   Q  0.6645  19.03$  11.63$  18.23$
|216>   Q  -1.3290  18.62$  10.9$  18.41$
|217>   Q  0.6645  2.57$  14.75$  4.26$
|218>   Q  0.6645  2.38$  13.25$  4.69$
|219>   Q  -1.3290  2.14$  14.07$  4.58$
|220>   Q  0.6645  6.53$  15.63$  18.3$
|221>   Q  0.6645  5.26$  14.78$  18.44$
|222>   Q  -1.3290  5.7$  15.5$  18.44$
|223>   Q  0.6645  4.57$  7.6$  18.47$
|224>   Q  0.6645  3.85$  7.55$  19.76$
|225>   Q  -1.3290  4.53$  7.63$  19.31$
|226>   Q  0.6645  13.89$  11.19$  20.68$
|227>   Q  0.6645  14.57$  10.55$  21.96$
|228>   Q  -1.3290  14.48$  11.11$  21.31$
|229>   Q  0.6645  2.71$  10.49$  14.9$
|230>   Q  0.6645  1.3$  10.25$  15.59$
|231>   Q  -1.3290  1.87$  10.19$  14.95$
|232>   Q  0.6645  17.64$  4.31$  8.03$
|233>   Q  0.6645  18.51$  5.51$  7.66$
|234>   Q  -1.3290  18.2$  4.9$  8.17$
|235>   Q  0.6645  10.95$  4.51$  4.09$
|236>   Q  0.6645  9.83$  4.93$  5.08$
|237>   Q  -1.3290  10.53$  4.5$  4.82$
|238>   Q  0.6645  11.33$  10.12$  3.71$
|239>   Q  0.6645  11.58$  9.46$  5.09$
|240>   Q  -1.3290  11.12$  9.69$  4.42$
|241>   Q  0.6645  7.38$  5.53$  5.94$
|242>   Q  0.6645  8.14$  6.39$  4.89$
|243>   Q  -1.3290  8.03$  5.73$  5.41$
|244>   Q  0.6645  9.93$  14.95$  8.87$
|245>   Q  0.6645  8.84$  16.13$  8.98$
|246>   Q  -1.3290  9.46$  15.58$  9.23$
|247>   Q  0.6645  6.55$  3.26$  15.54$
|248>   Q  0.6645  5.74$  4.2$  14.63$
|249>   Q  -1.3290  6.46$  3.92$  15.01$
|250>   Q  0.6645  20.47$  13.1$  19.3$
|251>   Q  0.6645  18.96$  13.37$  18.9$
|252>   Q  -1.3290  19.81$  13.31$  18.79$
|253>   Q  0.6645  11.31$  0.22$  13.49$
|254>   Q  0.6645  11.53$  1.56$  12.71$
|255>   Q  -1.3290  11.76$  0.84$  13.08$
|256>   Q  0.6645  0.89$  6.61$  6.8$
|257>   Q  0.6645  -0.04$  5.65$  7.57$
|258>   Q  -1.3290  0.18$  6.4$  7.25$
|259>   Q  0.6645  21.91$  7.5$  8.75$
|260>   Q  0.6645  22.31$  8.49$  9.96$
|261>   Q  -1.3290  21.85$  7.88$  9.55$
|262>   Q  0.6645  15.48$  6.36$  7.52$
|263>   Q  0.6645  15.15$  5.31$  6.59$
|264>   Q  -1.3290  15.2$  6.1$  6.82$
|265>   Q  0.6645  8.07$  5.53$  18.06$
|266>   Q  0.6645  8.52$  5.44$  19.57$
|267>   Q  -1.3290  8.34$  5.16$  18.79$
|268>   Q  0.6645  16.39$  12.02$  6$
|269>   Q  0.6645  16.23$  13.33$  5.36$
|270>   Q  -1.3290  15.97$  12.55$  5.56$
|271>   Q  0.6645  4.86$  19.28$  9.76$
|272>   Q  0.6645  6.32$  18.98$  10.13$
|273>   Q  -1.3290  5.71$  19.37$  9.69$
|274>   Q  0.6645  12.84$  11.22$  2.6$
|275>   Q  0.6645  12.04$  10.62$  1.46$
|276>   Q  -1.3290  12.15$  11.08$  2.14$
|277>   Q  0.6645  3.9$  16.41$  4.48$
|278>   Q  0.6645  4.84$  15.54$  3.72$
|279>   Q  -1.3290  4.11$  15.84$  3.91$
|280>   Q  0.6645  17.77$  9.96$  6.83$
|281>   Q  0.6645  16.49$  10.02$  7.63$
|282>   Q  -1.3290  17.02$  10.23$  7.01$
|283>   Q  0.6645  11.28$  16.56$  9.91$
|284>   Q  0.6645  12.16$  17.69$  10.67$
|285>   Q  -1.3290  11.91$  17.12$  10.02$
|286>   Q  0.6645  12.23$  6.49$  18.66$
|287>   Q  0.6645  12.59$  7.49$  19.83$
|288>   Q  -1.3290  12.36$  7.23$  19.03$
|289>   Q  0.6645  8.41$  14.95$  19.63$
|290>   Q  0.6645  7.53$  14.01$  20.54$
|291>   Q  -1.3290  8.23$  14.46$  20.31$
|292>   Q  0.6645  19.3$  8.11$  6.5$
|293>   Q  0.6645  20.07$  9.29$  6.11$
|294>   Q  -1.3290  19.49$  8.89$  6.54$
|295>   Q  0.6645  9.59$  8.67$  17.94$
|296>   Q  0.6645  11.04$  8.27$  18.29$
|297>   Q  -1.3290  10.42$  8.55$  17.77$
|298>   Q  0.6645  9.44$  18.49$  2.56$
|299>   Q  0.6645  8.95$  18.07$  3.9$
|300>   Q  -1.3290  9.39$  18.55$  3.39$
|301>   Q  0.6645  5.35$  17.92$  16.14$
|302>   Q  0.6645  4.62$  17.2$  17.34$
|303>   Q  -1.3290  4.67$  17.69$  16.66$
|304>   Q  0.6645  3.06$  2.65$  8.26$
|305>   Q  0.6645  3.14$  3.37$  6.94$
|306>   Q  -1.3290  3.15$  3.33$  7.79$
|307>   Q  0.6645  16.32$  11.81$  3.29$
|308>   Q  0.6645  16.55$  12.59$  2.05$
|309>   Q  -1.3290  16.64$  11.93$  2.54$
|310>   Q  0.6645  18.48$  9.46$  11.19$
|311>   Q  0.6645  18.71$  10.35$  12.53$
|312>   Q  -1.3290  18.33$  10.06$  11.78$
|313>   Q  0.6645  7.67$  1.77$  11.31$
|314>   Q  0.6645  8.86$  2.23$  12.24$
|315>   Q  -1.3290  8.43$  1.74$  11.65$
|316>   Q  0.6645  5.25$  14.82$  7.58$
|317>   Q  0.6645  6.19$  13.73$  7.31$
|318>   Q  -1.3290  5.94$  14.49$  7.22$
|319>   Q  0.6645  3.13$  15.89$  9.15$
|320>   Q  0.6645  4.55$  16.01$  9.63$
|321>   Q  -1.3290  3.97$  16.05$  9.07$
|322>   Q  0.6645  4.62$  13.55$  16.34$
|323>   Q  0.6645  4.88$  14.02$  14.88$
|324>   Q  -1.3290  5.08$  13.72$  15.64$
|325>   Q  0.6645  7.48$  16.93$  16.64$
|326>   Q  0.6645  7.64$  18.26$  16.01$
|327>   Q  -1.3290  7.32$  17.51$  16.07$
|328>   Q  0.6645  16.11$  14.91$  9.51$
|329>   Q  0.6645  17.27$  13.92$  9.64$
|330>   Q  -1.3290  16.91$  14.7$  9.53$
|331>   Q  0.6645  18.35$  4.89$  12.37$
|332>   Q  0.6645  17.02$  5.59$  12.85$
|333>   Q  -1.3290  17.83$  5.32$  12.9$
|334>   Q  0.6645  14.11$  3$  7.63$
|335>   Q  0.6645  13.46$  3.22$  6.23$
|336>   Q  -1.3290  13.49$  3.21$  7.05$
|337>   Q  0.6645  13.61$  12.7$  18.56$
|338>   Q  0.6645  13.74$  13.86$  17.64$
|339>   Q  -1.3290  13.38$  13.44$  18.25$
|340>   Q  0.6645  10.12$  13.59$  2.23$
|341>   Q  0.6645  10.46$  12.11$  2.33$
|342>   Q  -1.3290  10.01$  12.82$  2.52$
|343>   Q  0.6645  17.29$  11.4$  10.69$
|344>   Q  0.6645  16.21$  11.76$  9.71$
|345>   Q  -1.3290  16.87$  11.93$  10.19$
|346>   Q  0.6645  7.04$  2.59$  7.32$
|347>   Q  0.6645  5.71$  3.22$  7.64$
|348>   Q  -1.3290  6.24$  2.6$  7.57$
|349>   Q  0.6645  7.93$  17.2$  14.24$
|350>   Q  0.6645  9.26$  17.12$  13.68$
|351>   Q  -1.3290  8.44$  17.13$  13.64$
|352>   Q  0.6645  17.07$  14.49$  16.65$
|353>   Q  0.6645  18.5$  14.85$  16.47$
|354>   Q  -1.3290  17.79$  14.5$  16.2$
|355>   Q  0.6645  1.2$  6.37$  12.22$
|356>   Q  0.6645  0.66$  6.44$  10.77$
|357>   Q  -1.3290  1.17$  6.19$  11.38$
|358>   Q  0.6645  13.53$  18.15$  12.57$
|359>   Q  0.6645  12.49$  19.15$  12.24$
|360>   Q  -1.3290  12.76$  18.38$  12.38$
|361>   Q  0.6645  17.4$  15.9$  11.27$
|362>   Q  0.6645  17.68$  16.48$  12.67$
|363>   Q  -1.3290  17.25$  16.36$  11.94$
|364>   Q  0.6645  14.74$  4.57$  11.67$
|365>   Q  0.6645  14.54$  3.37$  10.58$
|366>   Q  -1.3290  14.5$  3.74$  11.37$
|367>   Q  0.6645  8.44$  18.55$  10.78$
|368>   Q  0.6645  7.86$  18.38$  12.31$
|369>   Q  -1.3290  7.83$  18.48$  11.44$
|370>   Q  0.6645  16.8$  17.09$  2.7$
|371>   Q  0.6645  16.5$  16.89$  4.26$
|372>   Q  -1.3290  16.49$  17.3$  3.49$
|373>   Q  0.6645  1.19$  11.97$  7.88$
|374>   Q  0.6645  1.06$  10.84$  8.96$
|375>   Q  -1.3290  1.35$  11.23$  8.24$
|376>   Q  0.6645  3.7$  8$  4.28$
|377>   Q  0.6645  5.09$  8.46$  4.05$
|378>   Q  -1.3290  4.36$  8.18$  3.8$
|379>   Q  0.6645  16.37$  11.16$  17.45$
|380>   Q  0.6645  15.17$  10.58$  16.83$
|381>   Q  -1.3290  15.72$  11.19$  16.93$
|382>   Q  0.6645  16.39$  15.98$  6.38$
|383>   Q  0.6645  17.65$  15.46$  5.7$
|384>   Q  -1.3290  16.83$  15.62$  5.75$
|385>   Q  0.6645  20.64$  10.29$  15.62$
|386>   Q  0.6645  21.31$  10.16$  17$
|387>   Q  -1.3290  21.18$  10.49$  16.22$
|388>   Q  0.6645  5.98$  6.67$  14.31$
|389>   Q  0.6645  4.64$  7.16$  13.77$
|390>   Q  -1.3290  5.17$  6.9$  14.39$
|391>   Q  0.6645  3.02$  13.56$  17.86$
|392>   Q  0.6645  4.04$  12.62$  18.61$
|393>   Q  -1.3290  3.76$  13.16$  18.01$
|394>   Q  0.6645  6.23$  13.97$  5.22$
|395>   Q  0.6645  5.72$  13.32$  3.91$
|396>   Q  -1.3290  6.15$  13.9$  4.37$
|397>   Q  0.6645  8.17$  8.06$  0.63$
|398>   Q  0.6645  9.64$  8.57$  0.94$
|399>   Q  -1.3290  8.95$  8.11$  1.07$
|400>   Q  0.6645  5.11$  11.76$  15.24$
|401>   Q  0.6645  4.36$  11.43$  13.96$
|402>   Q  -1.3290  4.68$  11.28$  14.74$
|403>   Q  0.6645  3.03$  17.91$  6.24$
|404>   Q  0.6645  4$  17.06$  7.11$
|405>   Q  -1.3290  3.61$  17.32$  6.38$
|406>   Q  0.6645  18.42$  13.98$  20.51$
|407>   Q  0.6645  17$  14.49$  20.26$
|408>   Q  -1.3290  17.69$  14$  20.09$
|409>   Q  0.6645  3.51$  17.1$  15.12$
|410>   Q  0.6645  3.09$  17.11$  13.71$
|411>   Q  -1.3290  3.04$  16.9$  14.5$
|412>   Q  0.6645  8.5$  21.75$  12.48$
|413>   Q  0.6645  7.99$  20.27$  12.14$
|414>   Q  -1.3290  8.22$  20.95$  12.65$
|415>   Q  0.6645  -0.01$  7.48$  14.07$
|416>   Q  0.6645  1.26$  8.26$  14.17$
|417>   Q  -1.3290  0.84$  7.56$  14.11$
|418>   Q  0.6645  4.65$  9.49$  19.17$
|419>   Q  0.6645  5.3$  10.82$  18.8$
|420>   Q  -1.3290  4.72$  10.33$  19.14$
|421>   Q  0.6645  12.94$  16.25$  4.78$
|422>   Q  0.6645  11.64$  16.17$  5.57$
|423>   Q  -1.3290  12.47$  16.13$  5.47$
|424>   Q  0.6645  11.44$  3.9$  11.66$
|425>   Q  0.6645  12.83$  3.57$  12.04$
|426>   Q  -1.3290  12.04$  3.66$  12.21$
|427>   Q  0.6645  6.87$  13.19$  12.77$
|428>   Q  0.6645  5.42$  13.18$  12.17$
|429>   Q  -1.3290  6.12$  13.51$  12.49$
|430>   Q  0.6645  13.18$  9.04$  7.48$
|431>   Q  0.6645  12.51$  8.2$  6.32$
|432>   Q  -1.3290  12.6$  8.86$  6.85$
|433>   Q  0.6645  16.44$  9.03$  19.74$
|434>   Q  0.6645  15.69$  10.38$  20.06$
|435>   Q  -1.3290  16.22$  9.84$  19.63$
|436>   Q  0.6645  2.88$  17.79$  11.49$
|437>   Q  0.6645  4.03$  16.82$  11.83$
|438>   Q  -1.3290  3.24$  17.16$  11.89$
|439>   Q  0.6645  7.36$  8.39$  18.2$
|440>   Q  0.6645  7.99$  8.28$  19.59$
|441>   Q  -1.3290  7.94$  8.57$  18.78$
|442>   Q  0.6645  9.21$  11.87$  19.54$
|443>   Q  0.6645  8.6$  10.41$  19.4$
|444>   Q  -1.3290  8.69$  11.22$  19.67$
|445>   Q  0.6645  1.25$  10.56$  6.26$
|446>   Q  0.6645  1.98$  10.68$  4.83$
|447>   Q  -1.3290  1.4$  10.41$  5.42$
|448>   Q  0.6645  8.64$  3.76$  13.93$
|449>   Q  0.6645  10.15$  3.69$  13.57$
|450>   Q  -1.3290  9.35$  3.38$  13.7$
|451>   Q  0.6645  0.88$  11.24$  13.54$
|452>   Q  0.6645  0.02$  12.48$  13.16$
|453>   Q  -1.3290  0.37$  11.74$  13.02$
|454>   Q  0.6645  17.37$  8.67$  16.35$
|455>   Q  0.6645  18.47$  9.41$  17.19$
|456>   Q  -1.3290  18.18$  8.83$  16.63$
|457>   Q  0.6645  8.78$  6.19$  16.15$
|458>   Q  0.6645  7.39$  5.46$  16.06$
|459>   Q  -1.3290  7.93$  6.06$  16.34$
|460>   Q  0.6645  6.16$  10.92$  2.91$
|461>   Q  0.6645  5.47$  11.08$  1.55$
|462>   Q  -1.3290  5.71$  11.29$  2.32$
|463>   Q  0.6645  18.77$  10.07$  14.97$
|464>   Q  0.6645  19.79$  11$  14.19$
|465>   Q  -1.3290  19.34$  10.29$  14.35$
|466>   Q  0.6645  20.57$  14$  13.28$
|467>   Q  0.6645  20.27$  15.25$  12.39$
|468>   Q  -1.3290  20.69$  14.56$  12.64$
|469>   Q  0.6645  21.83$  10.97$  11.19$
|470>   Q  0.6645  20.94$  9.94$  10.41$
|471>   Q  -1.3290  21.48$  10.6$  10.5$
|472>   Q  0.6645  15.48$  16.89$  8.6$
|473>   Q  0.6645  15.23$  17.93$  7.55$
|474>   Q  -1.3290  15.71$  17.4$  7.98$
|475>   Q  0.6645  18.74$  11.94$  9.41$
|476>   Q  0.6645  20.25$  11.54$  9.26$
|477>   Q  -1.3290  19.53$  11.85$  9.06$
|478>   Q  0.6645  1.02$  14.35$  12.26$
|479>   Q  0.6645  2.09$  15.38$  12.03$
|480>   Q  -1.3290  1.83$  14.61$  12.23$
|481>   Q  0.6645  11.99$  5.52$  5.72$
|482>   Q  0.6645  13.1$  5.94$  6.67$
|483>   Q  -1.3290  12.38$  6.05$  6.26$
|484>   Q  0.6645  9.51$  16.33$  6.42$
|485>   Q  0.6645  9.36$  16.13$  4.95$
|486>   Q  -1.3290  9.72$  16.44$  5.65$
|487>   Q  0.6645  12.76$  19.09$  6.64$
|488>   Q  0.6645  13.11$  17.7$  6.75$
|489>   Q  -1.3290  13.21$  18.47$  6.94$
|490>   Q  0.6645  19.36$  5.35$  5.13$
|491>   Q  0.6645  17.83$  5.8$  5.43$
|492>   Q  -1.3290  18.69$  5.71$  5.55$
|493>   Q  0.6645  9.68$  1.1$  3.57$
|494>   Q  0.6645  10.24$  2.47$  3.97$
|495>   Q  -1.3290  9.89$  1.9$  3.45$
|496>   Q  0.6645  15.98$  8.03$  14.42$
|497>   Q  0.6645  15.14$  8.2$  15.66$
|498>   Q  -1.3290  15.81$  7.91$  15.23$
|499>   Q  0.6645  15.03$  7.96$  5.88$
|500>   Q  0.6645  15.79$  9.22$  5.65$
|501>   Q  -1.3290  15.34$  8.56$  5.43$
|502>   Q  0.6645  12.42$  20.55$  10.66$
|503>   Q  0.6645  11.78$  21.35$  11.64$
|504>   Q  -1.3290  11.85$  20.68$  11.24$
|505>   Q  0.6645  12.33$  13.37$  2.35$
|506>   Q  0.6645  12.38$  14.9$  2.25$
|507>   Q  -1.3290  12.35$  14.11$  1.94$
|508>   Q  0.6645  17.55$  6.9$  3.37$
|509>   Q  0.6645  16.24$  7.33$  4.19$
|510>   Q  -1.3290  16.79$  6.8$  3.74$
|511>   Q  0.6645  19.47$  17.79$  12.26$
|512>   Q  0.6645  20.2$  17.37$  13.66$
|513>   Q  -1.3290  19.73$  17.3$  12.93$
|514>   Q  0.6645  4.58$  6.17$  11.03$
|515>   Q  0.6645  3.35$  6.59$  11.6$
|516>   Q  -1.3290  4.12$  6.48$  11.65$
|517>   Q  0.6645  3.32$  9.24$  9.65$
|518>   Q  0.6645  2.74$  7.84$  9.87$
|519>   Q  -1.3290  2.74$  8.68$  9.88$
|520>   Q  0.6645  16.98$  6.37$  9.03$
|521>   Q  0.6645  15.92$  7.64$  9.35$
|522>   Q  -1.3290  16.22$  6.8$  9.3$
|523>   Q  0.6645  10.33$  -0.43$  9.83$
|524>   Q  0.6645  9.75$  0.9$  9.93$
|525>   Q  -1.3290  10.21$  0.33$  9.53$
|526>   Q  0.6645  11.73$  12.11$  20.33$
|527>   Q  0.6645  11.53$  11.14$  19.39$
|528>   Q  -1.3290  11.99$  11.44$  19.94$
|529>   Q  0.6645  2.48$  5.82$  9.56$
|530>   Q  0.6645  3.29$  5.19$  8.6$
|531>   Q  -1.3290  3.13$  5.8$  9.08$
|532>   Q  0.6645  14.75$  1.59$  9.17$
|533>   Q  0.6645  16.15$  1.99$  9.41$
|534>   Q  -1.3290  15.41$  2.07$  9.05$
|535>   Q  0.6645  12.9$  15.34$  19.04$
|536>   Q  0.6645  13.78$  16.38$  18.29$
|537>   Q  -1.3290  13.13$  16.12$  18.78$
|538>   Q  0.6645  21.02$  15.65$  16.56$
|539>   Q  0.6645  20.32$  14.79$  17.8$
|540>   Q  -1.3290  20.36$  15.35$  17.1$
|541>   Q  0.6645  19.49$  13.86$  6.68$
|542>   Q  0.6645  19.47$  12.52$  7.15$
|543>   Q  -1.3290  19.64$  13.09$  6.57$
|544>   Q  0.6645  3.96$  7.19$  7.99$
|545>   Q  0.6645  4.56$  8.48$  7.64$
|546>   Q  -1.3290  4.29$  7.72$  7.46$
|547>   Q  0.6645  17.54$  18.21$  8.09$
|548>   Q  0.6645  18.69$  18.97$  7.08$
|549>   Q  -1.3290  18.25$  18.76$  7.82$
|550>   Q  0.6645  3.24$  5.7$  16.89$
|551>   Q  0.6645  4.55$  6.07$  16.2$
|552>   Q  -1.3290  4.09$  5.87$  16.89$
|553>   Q  0.6645  9.37$  4.46$  10.89$
|554>   Q  0.6645  10.51$  4.47$  9.75$
|555>   Q  -1.3290  10.16$  4.6$  10.53$
|556>   Q  0.6645  5.82$  15.39$  11.88$
|557>   Q  0.6645  6.36$  16.85$  11.35$
|558>   Q  -1.3290  5.82$  16.14$  11.41$
|559>   Q  0.6645  3.31$  10.42$  1.88$
|560>   Q  0.6645  3.09$  9.05$  2.52$
|561>   Q  -1.3290  2.88$  9.79$  2.18$
|562>   Q  0.6645  3.01$  12.86$  12.15$
|563>   Q  0.6645  3.76$  11.75$  11.39$
|564>   Q  -1.3290  3.58$  12.25$  12.05$
|565>   Q  0.6645  16.52$  18.08$  17.94$
|566>   Q  0.6645  16.9$  17.18$  19.01$
|567>   Q  -1.3290  16.72$  17.34$  18.23$
|568>   Q  0.6645  7.49$  17.36$  19.1$
|569>   Q  0.6645  8.97$  17.13$  18.41$
|570>   Q  -1.3290  8.16$  16.94$  18.72$
|571>   Q  0.6645  6.54$  19.4$  7.82$
|572>   Q  0.6645  6.76$  19.7$  6.25$
|573>   Q  -1.3290  6.97$  19.65$  7.09$
|574>   Q  0.6645  7.36$  17.41$  6.74$
|575>   Q  0.6645  7.04$  15.97$  7.22$
|576>   Q  -1.3290  7.42$  16.76$  7.25$
|577>   Q  0.6645  8.41$  12.76$  1.68$
|578>   Q  0.6645  6.93$  12.43$  1.51$
|579>   Q  -1.3290  7.65$  12.76$  1.28$
|580>   Q  0.6645  14.34$  9.92$  3.99$
|581>   Q  0.6645  14.46$  11.37$  4.56$
|582>   Q  -1.3290  14.22$  10.77$  4$
|583>   Q  0.6645  4.92$  5.07$  18.74$
|584>   Q  0.6645  6.22$  4.4$  18.93$
|585>   Q  -1.3290  5.42$  4.51$  19.11$
|586>   Q  0.6645  19.54$  15.92$  7.71$
|587>   Q  0.6645  18.2$  15.34$  7.85$
|588>   Q  -1.3290  18.86$  15.57$  7.43$
|589>   Q  0.6645  5.74$  8.3$  16.1$
|590>   Q  0.6645  5.67$  9.77$  16.66$
|591>   Q  -1.3290  5.87$  8.95$  16.66$
|592>   Q  0.6645  15.15$  19.13$  13.13$
|593>   Q  0.6645  15.76$  18.36$  14.31$
|594>   Q  -1.3290  15.13$  18.66$  13.85$
|595>   Q  0.6645  4.85$  11.13$  7.74$
|596>   Q  0.6645  3.31$  11.09$  7.73$
|597>   Q  -1.3290  4.09$  10.97$  7.38$
|598>   Q  0.6645  7.18$  4.55$  3.26$
|599>   Q  0.6645  8.23$  3.34$  3.27$
|600>   Q  -1.3290  7.69$  3.93$  2.96$
|601>   Q  0.6645  10.85$  18.98$  5.06$
|602>   Q  0.6645  10.81$  20.1$  6.19$
|603>   Q  -1.3290  11.19$  19.6$  5.59$
|604>   Q  0.6645  10.56$  3.92$  17.36$
|605>   Q  0.6645  12.01$  3.83$  17.23$
|606>   Q  -1.3290  11.24$  3.86$  16.91$
|607>   Q  0.6645  8.7$  8.17$  3.03$
|608>   Q  0.6645  9.46$  8.59$  4.21$
|609>   Q  -1.3290  8.83$  8.22$  3.84$
|610>   Q  0.6645  15.79$  6$  11.09$
|611>   Q  0.6645  14.85$  6.79$  12.09$
|612>   Q  -1.3290  15.37$  6.15$  11.81$
|613>   Q  0.6645  19.92$  8.18$  9.68$
|614>   Q  0.6645  19.3$  9.07$  8.68$
|615>   Q  -1.3290  19.32$  8.67$  9.43$
|616>   Q  0.6645  11.6$  17.09$  17.65$
|617>   Q  0.6645  11$  18.45$  17.26$
|618>   Q  -1.3290  10.98$  17.63$  17.46$
|619>   Q  0.6645  19.24$  7.29$  17.31$
|620>   Q  0.6645  20.37$  6.13$  17.33$
|621>   Q  -1.3290  19.73$  6.65$  17.65$
|622>   Q  0.6645  9.55$  20.77$  14.24$
|623>   Q  0.6645  10.1$  21.88$  15.03$
|624>   Q  -1.3290  10.16$  21.2$  14.57$
|625>   Q  0.6645  11.85$  3.86$  7.93$
|626>   Q  0.6645  11.05$  5.01$  7.63$
|627>   Q  -1.3290  11.17$  4.31$  7.97$
|628>   Q  0.6645  14.93$  15.3$  16.24$
|629>   Q  0.6645  15.54$  15.89$  17.57$
|630>   Q  -1.3290  15.14$  15.31$  17.09$
|631>   Q  0.6645  19.41$  13.28$  15.18$
|632>   Q  0.6645  20.57$  12.47$  15.57$
|633>   Q  -1.3290  20.07$  12.79$  15.02$
|634>   Q  0.6645  10.24$  18.46$  9.35$
|635>   Q  0.6645  8.99$  19.2$  8.7$
|636>   Q  -1.3290  9.49$  18.89$  9.33$
|637>   Q  0.6645  3.19$  3.16$  14.93$
|638>   Q  0.6645  1.84$  2.5$  14.49$
|639>   Q  -1.3290  2.62$  2.54$  14.89$
|640>   Q  0.6645  9.18$  1.24$  16.85$
|641>   Q  0.6645  10.25$  2.18$  16.27$
|642>   Q  -1.3290  9.9$  1.47$  16.44$
|643>   Q  0.6645  7.36$  11.88$  18.57$
|644>   Q  0.6645  6.81$  12.75$  17.51$
|645>   Q  -1.3290  6.76$  12.09$  18.01$
|646>   Q  0.6645  18.47$  18.76$  15.27$
|647>   Q  0.6645  17.8$  19.48$  14.08$
|648>   Q  -1.3290  17.88$  19.22$  14.89$
|649>   Q  0.6645  6.82$  14.58$  9.34$
|650>   Q  0.6645  7.08$  13.93$  10.7$
|651>   Q  -1.3290  7.02$  13.94$  9.85$
|652>   Q  0.6645  19.45$  4.42$  15.78$
|653>   Q  0.6645  18.31$  4.75$  14.66$
|654>   Q  -1.3290  18.66$  4.42$  15.43$
|655>   Q  0.6645  15.96$  5.84$  15.57$
|656>   Q  0.6645  15.62$  4.29$  15.42$
|657>   Q  -1.3290  15.59$  5.08$  15.79$
|658>   Q  0.6645  11.38$  17.68$  13.58$
|659>   Q  0.6645  11.24$  17.51$  15.11$
|660>   Q  -1.3290  11.04$  17.41$  14.31$
|661>   Q  0.6645  13.84$  20.71$  8.88$
|662>   Q  0.6645  13.31$  19.24$  8.95$
|663>   Q  -1.3290  13.7$  19.96$  9.19$
|664>   Q  0.6645  1.61$  14.75$  10.07$
|665>   Q  0.6645  1.24$  14.74$  8.59$
|666>   Q  -1.3290  1.54$  15.09$  9.3$
|667> *
|668> 
|669>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.030000   12.270000   11.490000
  H     11.520000   12.340000   12.500000
  H     11.900000   13.250000   10.930000
  C     11.480000   11.030000   10.730000
  H     12.110000   10.730000    9.840000
  H     11.480000   10.210000   11.420000
  C     10.040000   11.290000   10.250000
  H     10.120000   11.710000    9.250000
  H      9.680000   12.030000   10.940000
  C      9.270000   10.010000   10.170000
  H      9.910000    9.330000    9.660000
  H      8.250000   10.120000    9.610000
  O      9.030000    9.510000   11.530000
  H      9.260000    8.590000   11.570000
  O     13.400000   12.090000   11.740000
  H     13.580000   11.670000   12.590000
  O      9.710000   12.930000   15.050000
  H     10.210000   13.610000   14.590000
  H      9.200000   12.540000   14.330000
  O     12.390000    8.360000   13.490000
  H     12.420000    9.200000   13.900000
  H     12.060000    7.700000   14.140000
  O     13.610000   14.930000   12.320000
  H     13.860000   14.050000   12.120000
  H     12.690000   15.030000   12.580000
  O     12.190000   11.350000   14.860000
  H     12.930000   11.940000   14.890000
  H     11.350000   11.850000   14.930000
  O      7.730000    6.770000    9.320000
  H      7.600000    6.250000   10.110000
  H      8.700000    6.820000    9.170000
  O     14.250000   16.040000   14.930000
  H     14.110000   15.560000   14.080000
  H     14.400000   16.980000   14.590000
  O     10.780000   14.120000    7.590000
  H     10.500000   13.270000    7.160000
  H     11.750000   14.090000    7.750000
  O      5.450000    8.550000    9.930000
  H      5.570000    8.570000   10.890000
  H      6.160000    7.980000    9.630000
  O      5.910000    9.350000   12.680000
  H      5.310000    9.440000   13.390000
  H      6.530000   10.100000   12.810000
  O      9.920000    7.380000    7.530000
  H      9.890000    7.030000    6.660000
  H     10.640000    8.040000    7.580000
  O     14.330000   11.960000    9.050000
  H     13.960000   12.700000    8.580000
  H     13.990000   12.050000    9.950000
  O     16.150000   14.270000   13.510000
  H     15.860000   15.090000   13.110000
  H     16.690000   14.540000   14.270000
  O     14.960000   12.110000   14.270000
  H     15.230000   11.870000   15.180000
  H     15.320000   12.930000   13.970000
  O      6.100000    5.300000    7.360000
  H      5.470000    6.000000    7.250000
  H      6.470000    5.700000    8.120000
  O      5.200000   11.420000    9.840000
  H      5.930000   12.110000    9.880000
  H      5.590000   10.600000   10.120000
  O      8.860000   14.500000   11.950000
  H      8.760000   15.430000   12.310000
  H      9.100000   14.640000   10.980000
  O     12.840000    5.460000   14.400000
  H     13.560000    5.330000   15.020000
  H     12.660000    4.640000   13.940000
  O     14.660000   15.980000   10.000000
  H     14.550000   15.830000   10.950000
  H     13.770000   16.300000    9.760000
  O      7.660000   14.540000   16.820000
  H      6.790000   14.470000   16.410000
  H      8.300000   13.980000   16.360000
  O     15.680000    9.790000   12.720000
  H     16.570000    9.840000   12.500000
  H     15.400000   10.570000   13.280000
  O     14.520000    9.230000    8.510000
  H     14.220000    9.060000    9.420000
  H     14.470000   10.210000    8.530000
  O      7.020000   11.970000    6.930000
  H      7.920000   12.060000    6.560000
  H      7.070000   11.080000    7.320000
  O     10.430000    6.750000   15.510000
  H     11.050000    5.990000   15.360000
  H     10.710000    7.280000   16.280000
  O     13.750000    8.190000   11.100000
  H     13.490000    8.630000   11.940000
  H     12.870000    7.830000   10.830000
  O      7.710000    7.210000   13.470000
  H      7.230000    8.000000   13.170000
  H      8.200000    7.450000   14.280000
  O     10.910000    7.360000   11.160000
  H     11.480000    7.350000   11.980000
  H     10.460000    6.480000   11.150000
  O     10.650000   11.740000   17.690000
  H     11.390000   12.370000   17.700000
  H     10.070000   11.950000   16.970000
  O     13.390000    9.560000   16.820000
  H     12.550000   10.060000   16.750000
  H     13.350000    9.030000   17.650000
  O      7.830000   11.530000   13.390000
  H      8.380000   11.050000   12.780000
  H      7.960000   11.120000   14.290000
  O     11.080000   14.800000   13.450000
  H     11.000000   15.650000   13.880000
  H     10.300000   14.740000   12.860000
  O      7.530000    5.010000   11.630000
  H      6.750000    4.470000   11.580000
  H      7.350000    5.730000   12.280000
  O      7.000000    8.780000    7.260000
  H      7.680000    8.400000    7.820000
  H      6.770000    8.150000    6.540000
  Q     15.680000   16.600000   20.920000
  Q     14.700000   15.650000   20.280000
  Q     15.430000   15.880000   20.600000
  Q      9.800000   11.220000    5.210000
  Q      9.180000   12.550000    4.720000
  Q      9.410000   11.980000    5.300000
  Q      5.420000    6.810000    3.000000
  Q      5.510000    5.880000    1.820000
  Q      5.800000    6.220000    2.510000
  Q     11.910000    5.470000    1.720000
  Q     12.100000    4.010000    2.230000
  Q     12.040000    4.850000    2.310000
  Q      9.200000    9.320000   15.950000
  Q      7.710000    9.300000   16.030000
  Q      8.460000    9.570000   15.740000
  Q     19.320000    6.830000   13.310000
  Q     19.620000    8.240000   13.840000
  Q     19.810000    7.460000   13.540000
  Q      3.940000    4.960000   12.980000
  Q      3.710000    3.530000   12.970000
  Q      4.000000    4.220000   13.350000
  Q      8.710000   15.680000    2.360000
  Q      7.610000   15.250000    3.350000
  Q      8.350000   15.600000    3.090000
  Q      6.880000    1.240000   16.250000
  Q      5.990000    1.800000   17.330000
  Q      6.670000    1.760000   16.880000
  Q     13.070000    0.700000    7.630000
  Q     11.990000    0.840000    8.760000
  Q     12.790000    0.750000    8.410000
  Q      5.860000   18.560000    4.210000
  Q      5.280000   18.190000    5.560000
  Q      5.890000   18.380000    5.020000
  Q     15.480000   19.290000   10.410000
  Q     16.260000   18.010000   11.270000
  Q     15.910000   18.840000   11.040000
  Q      5.170000    2.490000   11.020000
  Q      6.060000    2.730000    9.830000
  Q      5.870000    2.720000   10.640000
  Q     15.120000   19.210000    3.880000
  Q     14.220000   19.250000    5.110000
  Q     14.540000   19.540000    4.410000
  Q      7.250000    9.370000    4.470000
  Q      6.510000   10.480000    5.310000
  Q      6.670000    9.970000    4.630000
  Q     13.200000   14.780000    6.530000
  Q     14.320000   13.720000    6.350000
  Q     13.810000   14.220000    6.810000
  Q     14.230000   16.600000    2.770000
  Q     12.790000   16.960000    2.550000
  Q     13.450000   16.470000    2.840000
  Q      2.690000    7.800000    6.310000
  Q      1.860000    8.610000    5.520000
  Q      2.200000    7.910000    5.700000
  Q     14.040000    4.860000   17.270000
  Q     14.120000    4.090000   18.550000
  Q     13.730000    4.430000   17.930000
  Q      2.810000    1.990000   10.990000
  Q      3.170000    1.290000   12.140000
  Q      3.150000    1.970000   11.700000
  Q      9.570000    3.190000    7.230000
  Q      8.590000    3.830000    6.200000
  Q      8.870000    3.260000    6.760000
  Q     12.540000   20.130000   16.700000
  Q     11.430000   20.030000   15.580000
  Q     11.810000   19.910000   16.340000
  Q     14.790000    2.320000   14.450000
  Q     14.990000    2.910000   13.090000
  Q     15.180000    2.840000   13.900000
  Q      4.260000   11.370000    3.830000
  Q      4.030000   11.250000    5.410000
  Q      3.880000   11.480000    4.600000
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  Q      2.620000    2.540000   14.890000
  Q      9.180000    1.240000   16.850000
  Q     10.250000    2.180000   16.270000
  Q      9.900000    1.470000   16.440000
  Q      7.360000   11.880000   18.570000
  Q      6.810000   12.750000   17.510000
  Q      6.760000   12.090000   18.010000
  Q     18.470000   18.760000   15.270000
  Q     17.800000   19.480000   14.080000
  Q     17.880000   19.220000   14.890000
  Q      6.820000   14.580000    9.340000
  Q      7.080000   13.930000   10.700000
  Q      7.020000   13.940000    9.850000
  Q     19.450000    4.420000   15.780000
  Q     18.310000    4.750000   14.660000
  Q     18.660000    4.420000   15.430000
  Q     15.960000    5.840000   15.570000
  Q     15.620000    4.290000   15.420000
  Q     15.590000    5.080000   15.790000
  Q     11.380000   17.680000   13.580000
  Q     11.240000   17.510000   15.110000
  Q     11.040000   17.410000   14.310000
  Q     13.840000   20.710000    8.880000
  Q     13.310000   19.240000    8.950000
  Q     13.700000   19.960000    9.190000
  Q      1.610000   14.750000   10.070000
  Q      1.240000   14.740000    8.590000
  Q      1.540000   15.090000    9.300000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.733405   23.186940   21.712953
   1 H     1.0000    0     1.008   21.769645   23.319220   23.621577
   2 H     1.0000    0     1.008   22.487741   25.038871   20.654707
   3 C     6.0000    0    12.011   21.694056   20.843679   20.276761
   4 H     1.0000    0     1.008   22.884583   20.276761   18.594905
   5 H     1.0000    0     1.008   21.694056   19.294104   21.580672
   6 C     6.0000    0    12.011   18.972850   21.335008   19.369693
   7 H     1.0000    0     1.008   19.124028   22.128693   17.479967
   8 H     1.0000    0     1.008   18.292549   22.733405   20.673604
   9 C     6.0000    0    12.011   17.517761   18.916159   19.218515
  10 H     1.0000    0     1.008   18.727186   17.631145   18.254754
  11 H     1.0000    0     1.008   15.590241   19.124028   18.160268
  12 O     8.0000    0    15.999   17.064227   17.971296   21.788542
  13 H     1.0000    0     1.008   17.498864   16.232747   21.864131
  14 O     8.0000    0    15.999   25.322330   22.846789   22.185385
  15 H     1.0000    0     1.008   25.662481   22.053104   23.791652
  16 O     8.0000    0    15.999   18.349241   24.434159   28.440378
  17 H     1.0000    0     1.008   19.294104   25.719173   27.571104
  18 H     1.0000    0     1.008   17.385480   23.697166   27.079775
  19 O     8.0000    0    15.999   23.413707   15.798110   25.492406
  20 H     1.0000    0     1.008   23.470399   17.385480   26.267193
  21 H     1.0000    0     1.008   22.790097   14.550891   26.720728
  22 O     8.0000    0    15.999   25.719173   28.213611   23.281426
  23 H     1.0000    0     1.008   26.191604   26.550652   22.903481
  24 H     1.0000    0     1.008   23.980625   28.402584   23.772755
  25 O     8.0000    0    15.999   23.035762   21.448392   28.081330
  26 H     1.0000    0     1.008   24.434159   22.563330   28.138022
  27 H     1.0000    0     1.008   21.448392   22.393255   28.213611
  28 O     8.0000    0    15.999   14.607583   12.793446   17.612248
  29 H     1.0000    0     1.008   14.361919   11.810788   19.105131
  30 H     1.0000    0     1.008   16.440617   12.887932   17.328789
  31 O     8.0000    0    15.999   26.928597   30.311207   28.213611
  32 H     1.0000    0     1.008   26.664036   29.404139   26.607344
  33 H     1.0000    0     1.008   27.212056   32.087550   27.571104
  34 O     8.0000    0    15.999   20.371248   26.682933   14.343021
  35 H     1.0000    0     1.008   19.842124   25.076666   13.530439
  36 H     1.0000    0     1.008   22.204282   26.626241   14.645378
  37 O     8.0000    0    15.999   10.299007   16.157158   18.764981
  38 H     1.0000    0     1.008   10.525775   16.194953   20.579118
  39 H     1.0000    0     1.008   11.640713   15.080015   18.198063
  40 O     8.0000    0    15.999   11.168281   17.668939   23.961727
  41 H     1.0000    0     1.008   10.034446   17.839015   25.303433
  42 H     1.0000    0     1.008   12.339912   19.086234   24.207392
  43 O     8.0000    0    15.999   18.746083   13.946179   14.229638
  44 H     1.0000    0     1.008   18.689391   13.284775   12.585576
  45 H     1.0000    0     1.008   20.106686   15.193398   14.324124
  46 O     8.0000    0    15.999   27.079775   22.601125   17.102022
  47 H     1.0000    0     1.008   26.380577   23.999522   16.213850
  48 H     1.0000    0     1.008   26.437269   22.771200   18.802775
  49 O     8.0000    0    15.999   30.519077   26.966392   25.530200
  50 H     1.0000    0     1.008   29.971056   28.515967   24.774310
  51 H     1.0000    0     1.008   31.539529   27.476618   26.966392
  52 O     8.0000    0    15.999   28.270303   22.884583   26.966392
  53 H     1.0000    0     1.008   28.780529   22.431049   28.686043
  54 H     1.0000    0     1.008   28.950604   24.434159   26.399474
  55 O     8.0000    0    15.999   11.527329   10.015549   13.908384
  56 H     1.0000    0     1.008   10.336802   11.338357   13.700514
  57 H     1.0000    0     1.008   12.226528   10.771439   15.344576
  58 O     8.0000    0    15.999    9.826576   21.580672   18.594905
  59 H     1.0000    0     1.008   11.206076   22.884583   18.670494
  60 H     1.0000    0     1.008   10.563569   20.031097   19.124028
  61 O     8.0000    0    15.999   16.742974   27.401029   22.582227
  62 H     1.0000    0     1.008   16.554001   29.158474   23.262529
  63 H     1.0000    0     1.008   17.196508   27.665591   20.749193
  64 O     8.0000    0    15.999   24.264084   10.317905   27.212056
  65 H     1.0000    0     1.008   25.624686   10.072240   28.383687
  66 H     1.0000    0     1.008   23.923933    8.768329   26.342782
  67 O     8.0000    0    15.999   27.703385   30.197824   18.897261
  68 H     1.0000    0     1.008   27.495515   29.914365   20.692501
  69 H     1.0000    0     1.008   26.021529   30.802536   18.443727
  70 O     8.0000    0    15.999   14.475302   27.476618   31.785194
  71 H     1.0000    0     1.008   12.831240   27.344337   31.010406
  72 H     1.0000    0     1.008   15.684727   26.418371   30.915920
  73 O     8.0000    0    15.999   29.630906   18.500419   24.037316
  74 H     1.0000    0     1.008   31.312762   18.594905   23.621577
  75 H     1.0000    0     1.008   29.101782   19.974405   25.095563
  76 O     8.0000    0    15.999   27.438823   17.442172   16.081569
  77 H     1.0000    0     1.008   26.871906   17.120919   17.801220
  78 H     1.0000    0     1.008   27.344337   19.294104   16.119364
  79 O     8.0000    0    15.999   13.265877   22.620022   13.095802
  80 H     1.0000    0     1.008   14.966631   22.790097   12.396603
  81 H     1.0000    0     1.008   13.360364   20.938166   13.832795
  82 O     8.0000    0    15.999   19.709844   12.755651   29.309652
  83 H     1.0000    0     1.008   20.881474   11.319460   29.026193
  84 H     1.0000    0     1.008   20.238967   13.757206   30.764741
  85 O     8.0000    0    15.999   25.983734   15.476857   20.975960
  86 H     1.0000    0     1.008   25.492406   16.308337   22.563330
  87 H     1.0000    0     1.008   24.320775   14.796556   20.465734
  88 O     8.0000    0    15.999   14.569788   13.624925   25.454611
  89 H     1.0000    0     1.008   13.662720   15.117809   24.887693
  90 H     1.0000    0     1.008   15.495754   14.078460   26.985289
  91 O     8.0000    0    15.999   20.616912   13.908384   21.089344
  92 H     1.0000    0     1.008   21.694056   13.889487   22.638919
  93 H     1.0000    0     1.008   19.766535   12.245425   21.070446
  94 O     8.0000    0    15.999   20.125583   22.185385   33.429255
  95 H     1.0000    0     1.008   21.523981   23.375912   33.448153
  96 H     1.0000    0     1.008   19.029542   22.582227   32.068652
  97 O     8.0000    0    15.999   25.303433   18.065782   31.785194
  98 H     1.0000    0     1.008   23.716063   19.010645   31.652913
  99 H     1.0000    0     1.008   25.227844   17.064227   33.353666
 100 O     8.0000    0    15.999   14.796556   21.788542   25.303433
 101 H     1.0000    0     1.008   15.835905   20.881474   24.150700
 102 H     1.0000    0     1.008   15.042220   21.013755   27.004186
 103 O     8.0000    0    15.999   20.938166   27.967947   25.416817
 104 H     1.0000    0     1.008   20.786987   29.574214   26.229399
 105 H     1.0000    0     1.008   19.464179   27.854563   24.301878
 106 O     8.0000    0    15.999   14.229638    9.467528   21.977515
 107 H     1.0000    0     1.008   12.755651    8.447076   21.883029
 108 H     1.0000    0     1.008   13.889487   10.828131   23.205837
 109 O     8.0000    0    15.999   13.228083   16.591795   13.719412
 110 H     1.0000    0     1.008   14.513097   15.873700   14.777658
 111 H     1.0000    0     1.008   12.793446   15.401268   12.358809
 112 Q     0.6645    0     0.000   29.630906   31.369454   39.533071
 113 Q     0.6645    0     0.000   27.778974   29.574214   38.323646
 114 Q    -1.3290    0     0.000   29.158474   30.008851   38.928358
 115 Q     0.6645    0     0.000   18.519316   21.202727    9.845473
 116 Q     0.6645    0     0.000   17.347686   23.716063    8.919507
 117 Q    -1.3290    0     0.000   17.782323   22.638919   10.015549
 118 Q     0.6645    0     0.000   10.242316   12.869035    5.669178
 119 Q     0.6645    0     0.000   10.412391   11.111590    3.439302
 120 Q    -1.3290    0     0.000   10.960412   11.754097    4.743213
 121 Q     0.6645    0     0.000   22.506638   10.336802    3.250329
 122 Q     0.6645    0     0.000   22.865686    7.577802    4.214089
 123 Q    -1.3290    0     0.000   22.752303    9.165172    4.365267
 124 Q     0.6645    0     0.000   17.385480   17.612248   30.141132
 125 Q     0.6645    0     0.000   14.569788   17.574453   30.292310
 126 Q    -1.3290    0     0.000   15.987083   18.084679   29.744289
 127 Q     0.6645    0     0.000   36.509509   12.906829   25.152255
 128 Q     0.6645    0     0.000   37.076427   15.571343   26.153810
 129 Q    -1.3290    0     0.000   37.435475   14.097357   25.586892
 130 Q     0.6645    0     0.000    7.445521    9.373042   24.528645
 131 Q     0.6645    0     0.000    7.010884    6.670733   24.509748
 132 Q    -1.3290    0     0.000    7.558905    7.974644   25.227844
 133 Q     0.6645    0     0.000   16.459515   29.630906    4.459754
 134 Q     0.6645    0     0.000   14.380816   28.818324    6.330583
 135 Q    -1.3290    0     0.000   15.779213   29.479728    5.839254
 136 Q     0.6645    0     0.000   13.001316    2.343260   30.708050
 137 Q     0.6645    0     0.000   11.319460    3.401507   32.748954
 138 Q    -1.3290    0     0.000   12.604473    3.325918   31.898577
 139 Q     0.6645    0     0.000   24.698721    1.322808   14.418610
 140 Q     0.6645    0     0.000   22.657816    1.587370   16.554001
 141 Q    -1.3290    0     0.000   24.169597    1.417295   15.892597
 142 Q     0.6645    0     0.000   11.073795   35.073317    7.955747
 143 Q     0.6645    0     0.000    9.977754   34.374118   10.506877
 144 Q    -1.3290    0     0.000   11.130487   34.733166    9.486425
 145 Q     0.6645    0     0.000   29.252961   36.452817   19.672049
 146 Q     0.6645    0     0.000   30.726947   34.033968   21.297214
 147 Q    -1.3290    0     0.000   30.065543   35.602440   20.862577
 148 Q     0.6645    0     0.000    9.769884    4.705418   20.824782
 149 Q     0.6645    0     0.000   11.451740    5.158952   18.576008
 150 Q    -1.3290    0     0.000   11.092692    5.140055   20.106686
 151 Q     0.6645    0     0.000   28.572659   36.301639    7.332137
 152 Q     0.6645    0     0.000   26.871906   36.377228    9.656501
 153 Q    -1.3290    0     0.000   27.476618   36.925249    8.333692
 154 Q     0.6645    0     0.000   13.700514   17.706734    8.447076
 155 Q     0.6645    0     0.000   12.302117   19.804330   10.034446
 156 Q    -1.3290    0     0.000   12.604473   18.840570    8.749432
 157 Q     0.6645    0     0.000   24.944385   27.930152   12.339912
 158 Q     0.6645    0     0.000   27.060878   25.927043   11.999761
 159 Q    -1.3290    0     0.000   26.097118   26.871906   12.869035
 160 Q     0.6645    0     0.000   26.890803   31.369454    5.234541
 161 Q     0.6645    0     0.000   24.169597   32.049755    4.818802
 162 Q    -1.3290    0     0.000   25.416817   31.123789    5.366822
 163 Q     0.6645    0     0.000    5.083363   14.739864   11.924172
 164 Q     0.6645    0     0.000    3.514891   16.270542   10.431288
 165 Q    -1.3290    0     0.000    4.157397   14.947734   10.771439
 166 Q     0.6645    0     0.000   26.531755    9.184069   32.635570
 167 Q     0.6645    0     0.000   26.682933    7.728980   35.054420
 168 Q    -1.3290    0     0.000   25.945940    8.371487   33.882790
 169 Q     0.6645    0     0.000    5.310130    3.760555   20.768090
 170 Q     0.6645    0     0.000    5.990432    2.437747   22.941275
 171 Q    -1.3290    0     0.000    5.952637    3.722760   22.109796
 172 Q     0.6645    0     0.000   18.084679    6.028226   13.662720
 173 Q     0.6645    0     0.000   16.232747    7.237651   11.716302
 174 Q    -1.3290    0     0.000   16.761871    6.160507   12.774549
 175 Q     0.6645    0     0.000   23.697166   38.040187   31.558426
 176 Q     0.6645    0     0.000   21.599570   37.851214   29.441933
 177 Q    -1.3290    0     0.000   22.317666   37.624447   30.878125
 178 Q     0.6645    0     0.000   27.949050    4.384165   27.306543
 179 Q     0.6645    0     0.000   28.326995    5.499103   24.736515
 180 Q    -1.3290    0     0.000   28.686043    5.366822   26.267193
 181 Q     0.6645    0     0.000    8.050233   21.486186    7.237651
 182 Q     0.6645    0     0.000    7.615596   21.259419   10.223418
 183 Q    -1.3290    0     0.000    7.332137   21.694056    8.692740
 184 Q     0.6645    0     0.000   32.881235   39.967708   23.734960
 185 Q     0.6645    0     0.000   32.994618   37.832317   21.939720
 186 Q    -1.3290    0     0.000   33.561536   38.682694   23.092453
 187 Q     0.6645    0     0.000   33.769406   20.276761   35.526851
 188 Q     0.6645    0     0.000   35.961488   21.977515   34.449707
 189 Q    -1.3290    0     0.000   35.186701   20.598015   34.789858
 190 Q     0.6645    0     0.000    4.856596   27.873460    8.050233
 191 Q     0.6645    0     0.000    4.497548   25.038871    8.862816
 192 Q    -1.3290    0     0.000    4.044014   26.588447    8.654946
 193 Q     0.6645    0     0.000   12.339912   29.536419   34.581988
 194 Q     0.6645    0     0.000    9.939959   27.930152   34.846550
 195 Q    -1.3290    0     0.000   10.771439   29.290755   34.846550
 196 Q     0.6645    0     0.000    8.636048   14.361919   34.903242
 197 Q     0.6645    0     0.000    7.275446   14.267432   37.340988
 198 Q    -1.3290    0     0.000    8.560459   14.418610   36.490612
 199 Q     0.6645    0     0.000   26.248296   21.146035   39.079536
 200 Q     0.6645    0     0.000   27.533310   19.936611   41.498386
 201 Q    -1.3290    0     0.000   27.363234   20.994857   40.270064
 202 Q     0.6645    0     0.000    5.121158   19.823227   28.156919
 203 Q     0.6645    0     0.000    2.456644   19.369693   29.460830
 204 Q    -1.3290    0     0.000    3.533788   19.256309   28.251406
 205 Q     0.6645    0     0.000   33.334769    8.144720   15.174501
 206 Q     0.6645    0     0.000   34.978831   10.412391   14.475302
 207 Q    -1.3290    0     0.000   34.393016    9.259658   15.439063
 208 Q     0.6645    0     0.000   20.692501    8.522665    7.728980
 209 Q     0.6645    0     0.000   18.576008    9.316350    9.599809
 210 Q    -1.3290    0     0.000   19.898816    8.503768    9.108480
 211 Q     0.6645    0     0.000   21.410597   19.124028    7.010884
 212 Q     0.6645    0     0.000   21.883029   17.876809    9.618706
 213 Q    -1.3290    0     0.000   21.013755   18.311446    8.352590
 214 Q     0.6645    0     0.000   13.946179   10.450186   11.224973
 215 Q     0.6645    0     0.000   15.382371   12.075350    9.240761
 216 Q    -1.3290    0     0.000   15.174501   10.828131   10.223418
 217 Q     0.6645    0     0.000   18.764981   28.251406   16.761871
 218 Q     0.6645    0     0.000   16.705179   30.481283   16.969741
 219 Q    -1.3290    0     0.000   17.876809   29.441933   17.442172
 220 Q     0.6645    0     0.000   12.377706    6.160507   29.366344
 221 Q     0.6645    0     0.000   10.847028    7.936850   27.646693
 222 Q    -1.3290    0     0.000   12.207631    7.407726   28.364789
 223 Q     0.6645    0     0.000   38.682694   24.755412   36.471714
 224 Q     0.6645    0     0.000   35.829207   25.265638   35.715824
 225 Q    -1.3290    0     0.000   37.435475   25.152255   35.507954
 226 Q     0.6645    0     0.000   21.372803    0.415740   25.492406
 227 Q     0.6645    0     0.000   21.788542    2.947973   24.018419
 228 Q    -1.3290    0     0.000   22.223179    1.587370   24.717618
 229 Q     0.6645    0     0.000    1.681856   12.491090   12.850138
 230 Q     0.6645    0     0.000   -0.075589   10.676953   14.305227
 231 Q    -1.3290    0     0.000    0.340151   12.094247   13.700514
 232 Q     0.6645    0     0.000   41.403900   14.172946   16.535104
 233 Q     0.6645    0     0.000   42.159790   16.043775   18.821672
 234 Q    -1.3290    0     0.000   41.290516   14.891042   18.046885
 235 Q     0.6645    0     0.000   29.252961   12.018658   14.210741
 236 Q     0.6645    0     0.000   28.629351   10.034446   12.453295
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 253 Q     0.6645    0     0.000   33.580433   18.821672   12.906829
 254 Q     0.6645    0     0.000   31.161584   18.935056   14.418610
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 286 Q     0.6645    0     0.000   14.494199    3.344815   21.372803
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 289 Q     0.6645    0     0.000    9.921062   28.005741   14.324124
 290 Q     0.6645    0     0.000   11.697405   25.945940   13.813898
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 292 Q     0.6645    0     0.000    5.914843   30.027748   17.290994
 293 Q     0.6645    0     0.000    8.598254   30.254515   18.198063
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 296 Q     0.6645    0     0.000    9.221864   26.493960   28.119125
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 301 Q     0.6645    0     0.000   30.443488   28.175817   17.971296
 302 Q     0.6645    0     0.000   32.635570   26.304988   18.216960
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 310 Q     0.6645    0     0.000   25.719173   23.999522   35.073317
 311 Q     0.6645    0     0.000   25.964837   26.191604   33.334769
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 313 Q     0.6645    0     0.000   19.124028   25.681378    4.214089
 314 Q     0.6645    0     0.000   19.766535   22.884583    4.403062
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 323 Q     0.6645    0     0.000   17.498864   32.352111   25.851454
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 326 Q     0.6645    0     0.000   34.959933   28.062433   31.123789
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 365 Q     0.6645    0     0.000    7.634494   23.848344   35.167803
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 368 Q     0.6645    0     0.000   10.809233   25.171152    7.388829
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 401 Q     0.6645    0     0.000   10.242316   24.906590   22.997967
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 407 Q     0.6645    0     0.000   29.649803   19.615357   37.907906
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 446 Q     0.6645    0     0.000   28.780529   33.882790   14.267432
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 468 Q    -1.3290    0     0.000   18.689391    3.590480    6.519555
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 470 Q     0.6645    0     0.000   28.610454   15.495754   29.593111
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 473 Q     0.6645    0     0.000   29.838776   17.423275   10.676953
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 476 Q     0.6645    0     0.000   22.260974   40.345653   21.996412
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 478 Q     0.6645    0     0.000   23.300323   25.265638    4.440856
 479 Q     0.6645    0     0.000   23.394810   28.156919    4.251884
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 481 Q     0.6645    0     0.000   33.164694   13.039110    6.368377
 482 Q     0.6645    0     0.000   30.689152   13.851693    7.917953
 483 Q    -1.3290    0     0.000   31.728502   12.850138    7.067576
 484 Q     0.6645    0     0.000   36.792968   33.618228   23.168042
 485 Q     0.6645    0     0.000   38.172468   32.824543   25.813659
 486 Q    -1.3290    0     0.000   37.284297   32.692262   24.434159
 487 Q     0.6645    0     0.000    8.654946   11.659610   20.843679
 488 Q     0.6645    0     0.000    6.330583   12.453295   21.920823
 489 Q    -1.3290    0     0.000    7.785672   12.245425   22.015309
 490 Q     0.6645    0     0.000    6.273891   17.461069   18.235857
 491 Q     0.6645    0     0.000    5.177850   14.815453   18.651597
 492 Q    -1.3290    0     0.000    5.177850   16.402823   18.670494
 493 Q     0.6645    0     0.000   32.087550   12.037555   17.064227
 494 Q     0.6645    0     0.000   30.084440   14.437508   17.668939
 495 Q    -1.3290    0     0.000   30.651358   12.850138   17.574453
 496 Q     0.6645    0     0.000   19.520871   -0.812582   18.576008
 497 Q     0.6645    0     0.000   18.424830    1.700754   18.764981
 498 Q    -1.3290    0     0.000   19.294104    0.623610   18.009090
 499 Q     0.6645    0     0.000   22.166488   22.884583   38.418132
 500 Q     0.6645    0     0.000   21.788542   21.051549   36.641790
 501 Q    -1.3290    0     0.000   22.657816   21.618467   37.681139
 502 Q     0.6645    0     0.000    4.686521   10.998206   18.065782
 503 Q     0.6645    0     0.000    6.217199    9.807679   16.251645
 504 Q    -1.3290    0     0.000    5.914843   10.960412   17.158713
 505 Q     0.6645    0     0.000   27.873460    3.004665   17.328789
 506 Q     0.6645    0     0.000   30.519077    3.760555   17.782323
 507 Q    -1.3290    0     0.000   29.120680    3.911733   17.102022
 508 Q     0.6645    0     0.000   24.377467   28.988399   35.980386
 509 Q     0.6645    0     0.000   26.040426   30.953714   34.563091
 510 Q    -1.3290    0     0.000   24.812104   30.462385   35.489057
 511 Q     0.6645    0     0.000   39.722043   29.574214   31.293865
 512 Q     0.6645    0     0.000   38.399235   27.949050   33.637125
 513 Q    -1.3290    0     0.000   38.474824   29.007296   32.314317
 514 Q     0.6645    0     0.000   36.830762   26.191604   12.623371
 515 Q     0.6645    0     0.000   36.792968   23.659371   13.511542
 516 Q    -1.3290    0     0.000   37.114221   24.736515   12.415501
 517 Q     0.6645    0     0.000    7.483315   13.587131   15.098912
 518 Q     0.6645    0     0.000    8.617151   16.024878   14.437508
 519 Q    -1.3290    0     0.000    8.106925   14.588686   14.097357
 520 Q     0.6645    0     0.000   33.145796   34.411913   15.287884
 521 Q     0.6645    0     0.000   35.318981   35.848105   13.379261
 522 Q    -1.3290    0     0.000   34.487502   35.451262   14.777658
 523 Q     0.6645    0     0.000    6.122713   10.771439   31.917474
 524 Q     0.6645    0     0.000    8.598254   11.470638   30.613563
 525 Q    -1.3290    0     0.000    7.728980   11.092692   31.917474
 526 Q     0.6645    0     0.000   17.706734    8.428179   20.579118
 527 Q     0.6645    0     0.000   19.861022    8.447076   18.424830
 528 Q    -1.3290    0     0.000   19.199618    8.692740   19.898816
 529 Q     0.6645    0     0.000   10.998206   29.082885   22.449946
 530 Q     0.6645    0     0.000   12.018658   31.841885   21.448392
 531 Q    -1.3290    0     0.000   10.998206   30.500180   21.561775
 532 Q     0.6645    0     0.000    6.254994   19.690946    3.552685
 533 Q     0.6645    0     0.000    5.839254   17.102022    4.762110
 534 Q    -1.3290    0     0.000    5.442411   18.500419    4.119603
 535 Q     0.6645    0     0.000    5.688076   24.301878   22.960173
 536 Q     0.6645    0     0.000    7.105370   22.204282   21.523981
 537 Q    -1.3290    0     0.000    6.765220   23.149145   22.771200
 538 Q     0.6645    0     0.000   31.218276   34.166249   33.901687
 539 Q     0.6645    0     0.000   31.936372   32.465495   35.923694
 540 Q    -1.3290    0     0.000   31.596221   32.767851   34.449707
 541 Q     0.6645    0     0.000   14.154049   32.805646   36.093769
 542 Q     0.6645    0     0.000   16.950843   32.371009   34.789858
 543 Q    -1.3290    0     0.000   15.420165   32.011961   35.375673
 544 Q     0.6645    0     0.000   12.358809   36.660687   14.777658
 545 Q     0.6645    0     0.000   12.774549   37.227605   11.810788
 546 Q    -1.3290    0     0.000   13.171391   37.133119   13.398158
 547 Q     0.6645    0     0.000   13.908384   32.900132   12.736754
 548 Q     0.6645    0     0.000   13.303672   30.178926   13.643823
 549 Q    -1.3290    0     0.000   14.021768   31.671810   13.700514
 550 Q     0.6645    0     0.000   15.892597   24.112905    3.174740
 551 Q     0.6645    0     0.000   13.095802   23.489296    2.853486
 552 Q    -1.3290    0     0.000   14.456405   24.112905    2.418849
 553 Q     0.6645    0     0.000   27.098673   18.746083    7.540007
 554 Q     0.6645    0     0.000   27.325440   21.486186    8.617151
 555 Q    -1.3290    0     0.000   26.871906   20.352350    7.558905
 556 Q     0.6645    0     0.000    9.297453    9.580911   35.413468
 557 Q     0.6645    0     0.000   11.754097    8.314795   35.772516
 558 Q    -1.3290    0     0.000   10.242316    8.522665   36.112666
 559 Q     0.6645    0     0.000   36.925249   30.084440   14.569788
 560 Q     0.6645    0     0.000   34.393016   28.988399   14.834350
 561 Q    -1.3290    0     0.000   35.640235   29.423036   14.040665
 562 Q     0.6645    0     0.000   10.847028   15.684727   30.424591
 563 Q     0.6645    0     0.000   10.714747   18.462624   31.482837
 564 Q    -1.3290    0     0.000   11.092692   16.913049   31.482837
 565 Q     0.6645    0     0.000   28.629351   36.150461   24.812104
 566 Q     0.6645    0     0.000   29.782084   34.695372   27.041981
 567 Q    -1.3290    0     0.000   28.591556   35.262290   26.172707
 568 Q     0.6645    0     0.000    9.165172   21.032652   14.626480
 569 Q     0.6645    0     0.000    6.254994   20.957063   14.607583
 570 Q    -1.3290    0     0.000    7.728980   20.730296   13.946179
 571 Q     0.6645    0     0.000   13.568234    8.598254    6.160507
 572 Q     0.6645    0     0.000   15.552446    6.311685    6.179404
 573 Q    -1.3290    0     0.000   14.531994    7.426624    5.593589
 574 Q     0.6645    0     0.000   20.503529   35.867002    9.562014
 575 Q     0.6645    0     0.000   20.427940   37.983495   11.697405
 576 Q    -1.3290    0     0.000   21.146035   37.038632   10.563569
 577 Q     0.6645    0     0.000   19.955508    7.407726   32.805646
 578 Q     0.6645    0     0.000   22.695611    7.237651   32.559981
 579 Q    -1.3290    0     0.000   21.240522    7.294343   31.955269
 580 Q     0.6645    0     0.000   16.440617   15.439063    5.725870
 581 Q     0.6645    0     0.000   17.876809   16.232747    7.955747
 582 Q    -1.3290    0     0.000   16.686282   15.533549    7.256548
 583 Q     0.6645    0     0.000   29.838776   11.338357   20.957063
 584 Q     0.6645    0     0.000   28.062433   12.831240   22.846789
 585 Q    -1.3290    0     0.000   29.045091   11.621816   22.317666
 586 Q     0.6645    0     0.000   37.643345   15.457960   18.292549
 587 Q     0.6645    0     0.000   36.471714   17.139816   16.402823
 588 Q    -1.3290    0     0.000   36.509509   16.383926   17.820117
 589 Q     0.6645    0     0.000   21.920823   32.295420   33.353666
 590 Q     0.6645    0     0.000   20.786987   34.865447   32.616673
 591 Q    -1.3290    0     0.000   20.749193   33.315872   32.994618
 592 Q     0.6645    0     0.000   36.358331   13.776104   32.711159
 593 Q     0.6645    0     0.000   38.493721   11.584021   32.748954
 594 Q    -1.3290    0     0.000   37.284297   12.566679   33.353666
 595 Q     0.6645    0     0.000   18.046885   39.249612   26.909700
 596 Q     0.6645    0     0.000   19.086234   41.347208   28.402584
 597 Q    -1.3290    0     0.000   19.199618   40.062194   27.533310
 598 Q     0.6645    0     0.000   22.393255    7.294343   14.985528
 599 Q     0.6645    0     0.000   20.881474    9.467528   14.418610
 600 Q    -1.3290    0     0.000   21.108241    8.144720   15.061117
 601 Q     0.6645    0     0.000   28.213611   28.912810   30.689152
 602 Q     0.6645    0     0.000   29.366344   30.027748   33.202488
 603 Q    -1.3290    0     0.000   28.610454   28.931707   32.295420
 604 Q     0.6645    0     0.000   36.679584   25.095563   28.686043
 605 Q     0.6645    0     0.000   38.871667   23.564885   29.423036
 606 Q    -1.3290    0     0.000   37.926804   24.169597   28.383687
 607 Q     0.6645    0     0.000   19.350796   34.884344   17.668939
 608 Q     0.6645    0     0.000   16.988638   36.282742   16.440617
 609 Q    -1.3290    0     0.000   17.933501   35.696927   17.631145
 610 Q     0.6645    0     0.000    6.028226    5.971535   28.213611
 611 Q     0.6645    0     0.000    3.477096    4.724315   27.382132
 612 Q    -1.3290    0     0.000    4.951082    4.799904   28.138022
 613 Q     0.6645    0     0.000   17.347686    2.343260   31.841885
 614 Q     0.6645    0     0.000   19.369693    4.119603   30.745844
 615 Q    -1.3290    0     0.000   18.708289    2.777897   31.067098
 616 Q     0.6645    0     0.000   13.908384   22.449946   35.092214
 617 Q     0.6645    0     0.000   12.869035   24.094008   33.089105
 618 Q    -1.3290    0     0.000   12.774549   22.846789   34.033968
 619 Q     0.6645    0     0.000   34.903242   35.451262   28.856118
 620 Q     0.6645    0     0.000   33.637125   36.811865   26.607344
 621 Q    -1.3290    0     0.000   33.788303   36.320536   28.138022
 622 Q     0.6645    0     0.000   12.887932   27.552207   17.650042
 623 Q     0.6645    0     0.000   13.379261   26.323885   20.220070
 624 Q    -1.3290    0     0.000   13.265877   26.342782   18.613802
 625 Q     0.6645    0     0.000   36.755173    8.352590   29.819878
 626 Q     0.6645    0     0.000   34.600886    8.976199   27.703385
 627 Q    -1.3290    0     0.000   35.262290    8.352590   29.158474
 628 Q     0.6645    0     0.000   30.160029   11.036001   29.423036
 629 Q     0.6645    0     0.000   29.517522    8.106925   29.139577
 630 Q    -1.3290    0     0.000   29.460830    9.599809   29.838776
 631 Q     0.6645    0     0.000   21.505083   33.410358   25.662481
 632 Q     0.6645    0     0.000   21.240522   33.089105   28.553762
 633 Q    -1.3290    0     0.000   20.862577   32.900132   27.041981
 634 Q     0.6645    0     0.000   26.153810   39.136228   16.780768
 635 Q     0.6645    0     0.000   25.152255   36.358331   16.913049
 636 Q    -1.3290    0     0.000   25.889248   37.718934   17.366583
 637 Q     0.6645    0     0.000    3.042459   27.873460   19.029542
 638 Q     0.6645    0     0.000    2.343260   27.854563   16.232747
 639 Q    -1.3290    0     0.000    2.910178   28.515967   17.574453

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.133622512127     0.00000000     0.00000000
 H      1   2   0     1.136177802987   109.53576807     0.00000000
 C      1   2   3     1.554895494881   109.00111935   234.66575759
 H      4   1   2     1.130928821810   113.52520275   194.79557662
 H      4   1   2     1.071680922663   107.18727118   313.57129156
 C      4   1   2     1.540000000000   110.39312312    72.47617031
 H      7   4   1     1.087566089946   106.43994043    91.07163339
 H      7   4   1     1.073918060189   103.26924318   334.72542174
 C      7   4   1     1.495894381298   110.70287177   208.92605660
 H     10   7   4     1.064001879698   105.24068946   312.85727955
 H     10   7   4     1.168802806294   113.22245564   191.67576546
 O     10   7   4     1.468740957419   109.01931541    69.58361752
 H     13  10   7     0.949157521173   109.23212198   228.19318436
 O      1   2   3     1.404207961806   106.75139626   116.75996606
 H     15   1   2     0.965038859321   113.23971903    26.46275314
 O      2   1   3     3.182247633356   168.89328271    29.39523788
 H     17   2   1     0.961249187256    56.75878442   299.27628988
 H     17   2   1     0.964676111449    68.14047053    60.97880704
 O      6   4   1     2.921557803638   160.16886492   315.07596093
 H     20   6   4     0.935200513259    75.63206293    58.53078290
 H     20   6   4     0.983361581515   142.07412232   160.95291323
 O      3   1   2     2.771028689855   101.83473938    72.63414222
 H     23   3   1     0.936429388689    59.19450011    41.37650158
 H     23   3   1     0.961249187256    66.92919094   260.65005260
 O     21  20   6     2.365797962633   172.32985327    55.99513747
 H     26  21  20     0.946889645101   120.20769667   209.90370928
 H     26  21  20     0.980051019080   125.16621181     4.74550988
 O     14  13  10     3.273499656331   113.37056631   305.35042087
 H     29  14  13     0.954672718789    78.32873446   227.26290857
 H     29  14  13     0.982802116400    67.37599725   113.36332380
 O     23   3   1     2.907541917153   144.84270738   302.88678514
 H     32  23   3     0.986154146166     7.77876048    86.31053828
 H     32  23   3     1.010791768862    94.91891268   223.44095752
 O      8   7   4     2.999883331065   146.63987488   284.71766878
 H     35   8   7     0.992874614440    59.32586205   179.81944372
 H     35   8   7     0.983564944475    95.88052508    71.40982446
 O     29  14  13     2.956163053690    83.33172969   321.72554212
 H     38  29  14     0.967677632272    96.97939684   318.39911738
 H     38  29  14     0.958644876897     6.37262756   139.72559594
 O     39  38  29     1.981943490617   157.72809020   118.33956674
 H     41  39  38     0.933916484489   127.90300924   111.17728404
 H     41  39  38     0.981733161302   121.91028753   325.04328094
 O     31  29  14     2.119339519756   134.40297501   234.27236197
 H     44  31  29     0.938243038876   126.91048854   305.19327939
 H     44  31  29     0.978008179925   124.23182842   127.49261574
 O      5   4   1     2.658082015288   125.19733900     0.08711834
 H     47   5   4     0.951525091629   100.48120347   279.96511912
 H     47   5   4     0.966281532474    58.15701103    20.64675378
 O     33  32  34     2.480040322253   109.54245093   103.92132833
 H     50  33  32     0.957340064972    53.22491880   255.69664131
 H     50  33  32     0.970618359604    97.64168945   358.63948923
 O     27  26  21     2.129366102858   141.77228234     3.90315582
 H     53  27  26     0.979081201944    88.43606110   259.41129719
 H     53  27  26     0.944457516249   121.68078663   142.22886685
 O     29  14  13     2.942685847997   173.95401724   318.63723978
 H     56  29  30     0.948156105291    94.38855452   113.68079109
 H     56  29  30     0.935147047260    13.05674540    32.14374109
 O     38  29  14     2.882273408266   131.30157074    56.21108495
 H     59  38  29     1.005286028949   128.25930689   338.08639303
 H     59  38  29     0.950210502994    25.29857880   303.81283417
 O      9   7   4     2.791666169154   160.15040890   106.77429088
 H     62   9   7     1.002247474429   168.59582654   285.89891807
 H     62   9   7     1.009009415219    72.84802185     0.93197598
 O     22  20   6     2.386126568311   126.32682963   128.19384687
 H     65  22  20     0.959009906101   116.30312167    90.30690748
 H     65  22  20     0.957287835502   133.65420368   278.73696359
 O     23   3   1     2.754523552268    92.51321769   134.99198964
 H     68  23   3     0.968039255402    21.73019084   184.08729733
 H     68  23   3     0.975756117070    89.11102747    60.83913121
 O     17   2   1     3.150793550838   156.19944104   340.00791970
 H     71  17   2     0.964313227121   108.12292934    70.88251373
 H     71  17   2     0.966850557222     6.32556829   185.55494382
 O     16  15   1     2.821577572919   117.99430103   141.45100008
 H     74  16  15     0.918150314491   132.38593811    55.39762885
 H     74  16  15     1.000199980004    45.39930151   133.29176799
 O     47   5   4     2.789372689334    70.21668943   147.01599062
 H     77  47   5     0.973139250056    88.22033398   311.78803360
 H     77  47   5     0.981478476585    10.05016943   119.22271286
 O     60  59  38     3.148047013626   100.58068690    78.13082250
 H     80  60  59     0.977241014285   132.03474876   215.55804199
 H     80  60  59     0.972985097522    71.50996207   303.63189318
 O     22  20   6     2.331587442066   153.69671353   336.92117914
 H     83  22  20     0.992219733728    77.66792040   156.14949864
 H     83  22  20     0.975807358037    92.39307726   266.98009520
 O     78  77  47     1.949410167204   163.37005602   187.97221954
 H     86  78  77     0.983259884263   126.88984965   172.71895963
 H     86  78  77     0.988382517045    98.15156780   280.82516220
 O     14  13  10     2.813698633472   111.73783445   209.90672808
 H     89  14  13     0.971853898485    70.42432283    24.48213354
 H     89  14  13     0.976626847880    99.38924485   278.91905871
 O     88  86  78     2.042400548374   153.39334425   218.58705903
 H     92  88  86     0.998699153900    65.62242693   331.87485800
 H     92  88  86     0.988433103452   129.80227937   242.28300575
 O     28  26  21     2.849508729588   105.07234363   107.09721741
 H     95  28  26     0.971905345185    78.34034703    73.49935362
 H     95  28  26     0.948103369892    53.57094707   198.32695248
 O     26  21  20     2.913022485323    71.00697147   128.64041597
 H     98  26  21     0.980051019080    44.38725324   244.43694407
 H     98  26  21     0.985596266227   151.68287638   251.34354294
 O     19  17   2     1.944376506750   160.61870723   150.58618403
 H    101  19  17     0.951314879522    99.48144205   227.40757696
 H    101  19  17     0.997496867163    71.66861279   332.51328482
 O     25  23   3     1.844424029338   161.81511310    88.92969744
 H    104  25  23     0.955928867647   100.04073071   114.74448035
 H    104  25  23     0.979846926821   114.73868419   226.51173017
 O     30  29  14     1.962880536355   171.78926901   255.14301562
 H    107  30  29     0.950000000000   110.34116686   255.37171790
 H    107  30  29     0.986559678884    93.19116104   145.44538194
 O     82  80  60     2.301847084409   154.41771676   147.24043468
 H    110  82  80     0.959374796417   111.03901952   140.03551875
 H    110  82  80     0.983971544304   131.75372883   353.88463114
 Q     32  23   3     6.183736734370   162.74939788    55.26985389
 Q    113  32  23     1.507481343168    51.78217539   318.30046998
 Q    113  32  23     0.826619622317    58.41191422   347.21780177
 Q     81  80  60     2.462214450449   151.56546876   125.33383040
 Q    116  81  80     1.547061731154    64.80960004   118.30295598
 Q    117 116  81     0.845103543952    25.00327550    32.06401215
 Q    112 110  82     4.018668933864   159.48587490   349.85887640
 Q    119 112 110     1.505124579561   151.22899030   142.79196342
 Q    120 119 112     0.822070556583    26.81160679   349.50527748
 Q     45  44  31     5.560359700595   156.47044286   211.60861980
 Q    122  45  44     1.558139916696    90.93911998    93.89420790
 Q    123 122  45     0.845931439302    24.75051280   333.15307527
 Q     85  83  22     2.559413995429    99.31616307    90.30055340
 Q    125  85  83     1.492280134559   124.85368952    64.86244394
 Q    125  85  83     0.808826310156   145.04614994    40.13983612
 Q     75  74  16     4.156765569526   123.72195407   172.87129956
 Q    128  75  74     1.535903642811    62.07610415   235.46457732
 Q    128  75  74     0.830602191184    83.97324982   222.98437043
 Q    108 107  30     3.177451809233   127.97054872   265.23191441
 Q    131 108 107     1.448412924549    89.14842410   207.19880419
 Q    131 108 107     0.829517932296    89.71305833   237.17757866
 Q    117 116  81     3.948088144913   156.72107331   182.19536890
 Q    134 117 116     1.541103500742    58.65225197   161.77889231
 Q    134 117 116     0.817863069224    56.03490938   189.98282528
 Q    133 131 108     5.058141951349   145.33436557    53.58358951
 Q    137 133 131     1.507348665704    81.70476194    96.54146506
 Q    138 137 133     0.816394512475    25.18602010   262.28417816
 Q    123 122  45     6.407573643744   141.10915008   333.45127275
 Q    140 123 122     1.569362928070   117.16484039    59.06110170
 Q    140 123 122     0.830240928888   135.20159552    39.29618353
 Q    135 134 117     3.841640274674   103.21172434   150.32631477
 Q    143 135 134     1.515189757093    99.40608570   204.15180691
 Q    143 135 134     0.830301150186    90.86762893   227.47646766
 Q     68  23   3     3.434617882676   110.96676086   146.26379975
 Q    146  68  23     1.728120366178    56.86256088    64.72651445
 Q    146  68  23     0.885607136376    73.21090843    55.65155848
 Q    108 107  30     2.594301447404   160.94920988    91.52284167
 Q    149 108 107     1.505257453062    71.87252058   320.79825955
 Q    149 108 107     0.829035584279    51.16853021   337.05103230
 Q    146  68  23     6.540405186225    81.71414490   200.26670706
 Q    152 146  68     1.524631102923    39.34901978    77.96848752
 Q    153 152 146     0.822496200599    24.90392566   117.33297612
 Q    112 110  82     2.450244885721   104.69009636    25.68578814
 Q    155 112 110     1.576483428394    78.95846376   315.95333301
 Q    155 112 110     0.849705831450    93.37036123   297.45750938
 Q     37  35   8     2.016680440724   126.88716921   152.59333356
 Q    158  37  35     1.552546295606   110.80712055   228.00909301
 Q    159 158  37     0.849529281426    26.14328413   305.46120879
 Q    152 146  68     2.972591462008   113.58049027     4.13552081
 Q    161 152 146     1.500533238552    97.55171769    99.10006070
 Q    161 152 146     0.793851371480   113.89332321    76.61498824
 Q     57  56  29     3.442673379802   162.59862420   188.44643831
 Q    164  57  56     1.403246236410   158.93222900   273.18149460
 Q    164  57  56     0.790126572139   141.66237156   320.94950830
 Q     66  65  22     2.348148206566   143.13782455    90.48993952
 Q    167  66  65     1.495894381298   159.04658842    66.93370850
 Q    168 167  66     0.807527089329    25.90472533   300.22454608
 Q    149 108 107     2.412571242471   139.16660633   194.69234944
 Q    170 149 108     1.393592479888    80.85943540   254.90654817
 Q    170 149 108     0.787464284904    64.63995086   281.13782123
 Q    141 140 123     3.704024837930   102.05157589   359.75545893
 Q    173 141 140     1.559134375222   160.72947258    50.89130288
 Q    173 141 140     0.846049643933   145.33772694    90.51801494
 Q     34  32  23     4.223055765675   117.40268191   132.43688125
 Q    176  34  32     1.580031645253    84.72370118   262.35232287
 Q    176  34  32     0.843148859929    88.47436298   284.03737948
 Q     67  65  22     3.190517199452   114.86803376   163.06881398
 Q    179  67  65     1.495894381298    69.94827136   255.17517858
 Q    180 179  67     0.834925146345    27.79076327    98.48758548
 Q    156 155 112     2.836370920737   108.37674689   237.38528895
 Q    182 156 155     1.601155832516    64.88313776   141.69283965
 Q    183 182 156     0.855277732669    21.64162049   165.39091998
 Q    148 146  68     3.141114451910   101.58828386   180.82095124
 Q    185 148 146     1.477497884939    31.31508302   256.07244744
 Q    186 185 148     0.815230028888    27.33524449   219.68870014
 Q     54  53  27     4.623159093088   161.02953889   172.98518828
 Q    188  54  53     1.574960316960    89.78753914    33.89430910
 Q    189 188  54     0.856387762640    23.68143588   255.87937135
 Q    184 183 182     3.539011161327   113.85243530   218.21991967
 Q    191 184 183     1.571941474738    30.31778969   288.35693968
 Q    192 191 184     0.861452262171    24.55365001   179.12674069
 Q     71  17   2     2.157637597003   169.80818489   235.27075823
 Q    194  71  72     1.534600925322   102.48482950    42.09780181
 Q    195 194  71     0.843800924389    25.28906382   212.07132994
 Q    126 125  85     4.324719644093   139.50510167    42.59468705
 Q    197 126 125     1.478174549909   149.24089966    68.83613710
 Q    198 197 126     0.819328993750    27.51729078   323.01092846
 Q    100  98  26     3.760066488774   111.33857898   279.37446111
 Q    200 100  98     1.584424185627   118.72466362   210.29991401
 Q    201 200 100     0.862670273048    23.69585640   122.78411210
 Q     42  41  39     3.184744887742   156.45179855   297.43571375
 Q    203  42  41     1.588017632144   151.77049161   114.54767310
 Q    204 203  42     0.859127464350    25.54928966   307.07009580
 Q    140 123 122     5.837550856310    81.76714170   304.29501200
 Q    206 140 123     1.527677976538   156.20610032    10.46398522
 Q    206 140 123     0.825408989532   169.99554080    95.81502393
 Q    124 123 122     2.114734025829    87.50742458   140.72854542
 Q    209 124 123     1.552707313050   149.87985436   213.57958815
 Q    209 124 123     0.842258867570   171.28739122   168.95713911
 Q    116  81  80     2.408505760840   169.20946450    17.46392442
 Q    212 116 118     1.550000000000    75.07496916   151.08060849
 Q    213 212 116     0.844630096551    24.48944940    58.26333905
 Q     56  29  30     1.925538885611    93.62951263   219.59194472
 Q    215  56  29     1.555538491970   152.69872226   289.58878760
 Q    216 215  56     0.847407812095    24.73879059   155.89371653
 Q     35   8   7     1.746367658885    82.48139661   319.88281107
 Q    218  35   8     1.610155272016   136.70769487   222.99345018
 Q    218  35   8     0.864522989862   156.37143360   206.60765569
 Q    139 138 137     2.014944167961   106.28934035   102.59431815
 Q    221 139 138     1.538765739156   151.56993483   328.36474899
 Q    221 139 138     0.851234397801   175.99441570    20.84037778
 Q    189 188  54     2.319353358158   130.73014219   137.85992890
 Q    224 189 188     1.585244460643    53.14072238   281.56132934
 Q    225 224 189     0.859185660960    22.78864391   277.81250635
 Q    179  67  65     4.176362053271    76.85617055   153.90924727
 Q    227 179  67     1.566014048468    64.35283073    36.41342278
 Q    228 227 179     0.841546195999    24.12125018    37.15286447
 Q    166 164  57     2.148511112375    84.18143392   100.80862961
 Q    230 166 164     1.542530388680   178.70714334   261.74434043
 Q    231 230 166     0.844570896965    25.99273135   210.81185497
 Q    207 206 140     4.087566513220   142.32876094   177.20522551
 Q    233 207 206     1.613753388842   134.81229431   285.57562213
 Q    234 233 207     0.867064011478    23.41520325    21.03033485
 Q    206 140 123     3.021291114739    81.27725089    50.46455008
 Q    236 206 140     1.440937195023    77.18797904   317.25144120
 Q    236 206 140     0.797496081495   100.25122644   301.59825745
 Q     85  83  22     3.633249234501    85.20920111   180.58425044
 Q    239  85  83     1.578195171707   106.79998432   150.46078882
 Q    240 239  85     0.848056601885    22.82435399   249.66449045
 Q    159 158  37     2.701370022785   175.92517284   206.01394172
 Q    242 159 160     1.466731059193    53.90544010   239.99696246
 Q    242 159 160     0.806783738061    42.12658076   205.10236298
 Q    144 143 135     4.359415098382   146.53458598   128.49983782
 Q    245 144 143     1.535740863557    95.26033792   288.91823570
 Q    246 245 144     0.847230783199    25.90391688    57.55036456
 Q    212 116 118     2.173062355295   121.89409314    30.11033871
 Q    248 212 116     1.516443206981    79.46331250   240.55080595
 Q    249 248 212     0.828311535595    24.91370770    59.24331178
 Q    191 184 183     2.138434006464   118.49991614    76.27418208
 Q    251 191 184     1.489328707841    83.48792496    39.85989601
 Q    252 251 191     0.811788149704    25.46068617    34.79852250
 Q    242 159 160     2.614746641646   149.21464430    42.12868028
 Q    254 242 159     1.510629008063    71.91746653    11.80777565
 Q    254 242 159     0.817190308313    47.56413818    17.60399135
 Q    220 218  35     2.176051469980    90.20710319   265.32216985
 Q    257 220 218     1.621388294025   156.10428543   182.47798397
 Q    257 220 218     0.850058821494   163.13341056   116.08569820
 Q    169 168 167     2.650754609540   112.89588368   247.29772643
 Q    260 169 168     1.580664417263   124.51467282    33.58117074
 Q    260 169 168     0.837496268648   136.09548254    59.68423930
 Q    194  71  72     2.401187206363    80.02753867   156.88310297
 Q    263 194  71     1.576737137255    92.95384010   246.26311857
 Q    263 194  71     0.857263086806   115.90203377   240.15052392
 Q    254 242 159     2.423282897228   153.05664877   158.68236245
 Q    266 254 242     1.461984952043    75.68112124    59.60728243
 Q    266 254 242     0.803803458564    53.24788867    75.55649612
 Q    125  85  83     2.129483505454    61.84663349   143.62719355
 Q    269 125  85     1.544344521148   117.56812942    43.04032399
 Q    269 125  85     0.855686858611    91.99393232    43.23038758
 Q    134 117 116     2.910154635067   133.99230545   255.79056501
 Q    272 134 117     1.487313013457    72.93874650   319.04551273
 Q    273 272 134     0.827103379270    26.53274767   155.61056144
 Q    196 195 194     3.356918229567   124.10856004   111.82606807
 Q    275 196 195     1.578385250818    36.72381344    68.56404088
 Q    276 275 196     0.839642781187    24.56801718   194.75722545
 Q    170 149 108     2.819751762124    82.92327657    96.15433075
 Q    278 170 149     1.505722417977   164.88092769   274.70663321
 Q    278 170 149     0.831504660239   138.43995577   285.51944390
 Q    244 242 159     2.413089306263   103.65498249   202.75094027
 Q    281 244 242     1.482868841132   130.37762869   219.89746553
 Q    281 244 242     0.824196578493   150.19049725   247.48651955
 Q     75  74  16     2.347040689890   156.03060283   256.14597374
 Q    284  75  74     1.624992307674    64.29403769   177.84398117
 Q    284  75  74     0.854751425854    50.07897914   158.11598441
 Q    151 149 108     2.142755235672   116.29349992    93.03909751
 Q    287 151 149     1.578797010385   133.48630276   257.35363840
 Q    287 151 149     0.833126641034   155.48835074   242.77806398
 Q     80  60  59     3.417294251305    66.75450182   107.81635408
 Q    290  80  60     1.464445287472     8.77977832   105.75241897
 Q    291 290  80     0.805108688315    28.19896428   140.74710908
 Q    290  80  60     2.846787663315   143.52208956   330.19997311
 Q    293 290  80     1.503728698935    60.18525821    94.21869781
 Q    294 293 290     0.807217442824    26.36252347    44.58773762
 Q     72  71  17     2.358007633575   150.59915559   103.85400968
 Q    296  72  71     1.555667059496    75.88786994   202.85316190
 Q    297 296  72     0.841189633793    23.66142551    32.07679968
 Q    194  71  72     2.312595943956    64.94242669   267.11212684
 Q    299 194  71     1.480337799288   148.75241570   174.11890178
 Q    300 299 194     0.817618492942    26.14613151   260.34190773
 Q     68  23   3     1.867484939698   107.37111091   270.77744195
 Q    302  68  23     1.530555454729   159.51832086   337.66014127
 Q    302  68  23     0.827345151675   152.85709887   271.86937633
 Q    128  75  74     2.363916242171   104.20029693    53.16930968
 Q    305 128  75     1.577751564727    81.99953607   324.91037901
 Q    306 305 128     0.855277732669    22.98301760   316.59599565
 Q    140 123 122     2.524202844464    65.90055589   327.94409845
 Q    308 140 123     1.559134375222    87.52429494     3.40457566
 Q    309 308 140     0.820609529557    23.90370942    84.96455940
 Q     96  95  28     2.403518254559   142.74373989   242.34074534
 Q    311  96  95     1.486236858647    88.07812366   168.47805754
 Q    312 311  96     0.823468275042    26.50863730    57.63688816
 Q    134 117 116     2.524499950485    46.20760775     6.32457672
 Q    314 134 117     1.521840990380   157.89925598    43.90718303
 Q    314 134 117     0.830120473184   132.52621392    30.01328943
 Q    286 284  75     2.016258911946   100.59588071   278.20762781
 Q    317 286 284     1.502131818450   151.98502974    46.42279034
 Q    318 317 286     0.833606621855    26.35866774   187.19278786
 Q    175 173 141     2.027658748409   124.46880544    64.80895253
 Q    320 175 173     1.506054447887   135.84641226   114.83127975
 Q    321 320 175     0.818657437516    24.94777854   184.59401033
 Q    301 300 299     1.953740003173    87.39868841   235.54164297
 Q    323 301 300     1.445302736454   131.22504193    65.80751976
 Q    323 301 300     0.790569415042   157.87185417    60.56693702
 Q     52  50  33     2.410663808995   148.75697083    67.08578505
 Q    326  52  50     1.485563866012    91.55209932   159.27135197
 Q    327 326  52     0.836361166004    28.42278969   331.98231073
 Q    131 108 107     3.173846247064   136.59157311    92.32009756
 Q    329 131 108     1.548870556244   123.04061020    31.09627714
 Q    330 329 131     0.833486652563    24.21225996     9.08991636
 Q    258 257 220     2.387153116162   144.97085405   106.70535308
 Q    332 258 257     1.480033783398    63.22144917   226.31578405
 Q    332 258 257     0.825772365728    48.34794488   253.13934286
 Q    304 302  68     2.169723484686    95.58806790    14.98255946
 Q    335 304 302     1.541038610808   167.88830908    91.89681253
 Q    335 304 302     0.826438140456   156.49045343    13.22472867
 Q    180 179  67     2.198749644684   150.42634208    21.98076460
 Q    338 180 179     1.633431969811    83.69858201   216.16898433
 Q    339 338 180     0.873269717785    24.58635649    29.77329153
 Q    246 245 144     2.258716449668   177.21292043   190.21863353
 Q    341 246 247     1.645053190629    87.50118749   140.90027685
 Q    342 341 246     0.876241975712    22.60774575     8.50291786
 Q    161 152 146     2.617231361573    63.35920332   259.46786282
 Q    344 161 152     1.601124604770    76.50078680    69.61702075
 Q    345 344 161     0.872410453858    23.58053998   286.98065503
 Q    192 191 184     3.637389173569   127.96940634   127.59740230
 Q    347 192 191     1.568502470511   152.19011668   201.73213845
 Q    347 192 191     0.838331676605   128.66686612   206.19550481
 Q    166 164  57     2.067486396570    94.95509311   315.83831736
 Q    350 166 164     1.482093114484   143.18105823   324.77880752
 Q    351 350 166     0.820853214649    26.78985119   192.48590876
 Q    188  54  53     2.063346795863    11.81152890   187.39411616
 Q    353 188 190     1.469965986001   141.92410163   128.23074941
 Q    354 353 188     0.827405583738    27.80795274   181.41111560
 Q    345 344 161     2.309675301855   162.25844269   105.11233682
 Q    356 345 344     1.523285921946    71.66085959    31.12671635
 Q    357 356 345     0.836958780347    25.53451252   309.04313017
 Q    129 128  75     2.900224129270   158.33870471   147.69426864
 Q    359 129 128     1.539545387444   130.05423116   354.57269887
 Q    359 129 128     0.831624915452   147.26313842    21.91457911
 Q     89  14  13     1.997523466696   153.33563098    51.21993500
 Q    362  89  14     1.525549081479   121.67171062     0.75330371
 Q    362  89  14     0.845813218152   142.71804003   338.54386806
 Q    296  72  71     2.206920931977   130.16367311    57.60685876
 Q    365 296  72     1.576863976378    81.71599956   292.04898489
 Q    366 365 296     0.854400374532    22.66811066     9.48041664
 Q    292 291 290     2.086743875036    80.13982508   229.80480045
 Q    368 292 291     1.548773708455   150.39944408    84.04675700
 Q    369 368 292     0.856095789033    25.28197834   144.71450140
 Q    121 120 119     3.540748508437    90.30904393   251.91608973
 Q    371 121 120     1.586537109557   133.11662266   211.83865989
 Q    372 371 121     0.839404550857    24.83377028    14.40270296
 Q    298 297 296     2.000624902374    99.92279923    97.55789849
 Q    374 298 297     1.519802618763   111.94489394   341.25724176
 Q    374 298 297     0.815659242576   133.72421994   325.74846761
 Q    144 143 135     2.367129062810   130.44240658   247.33123103
 Q    377 144 143     1.555731339274    68.44620540   153.11143071
 Q    377 144 143     0.839106667832    58.27051795   127.81928999
 Q    225 224 189     1.804383551244    96.74792884   129.98492994
 Q    380 225 224     1.529378958924   104.16687302   172.08421636
 Q    380 225 224     0.842436941260    79.77636391   182.84485243
 Q    277 276 275     2.016258911946   114.42750854   121.00235222
 Q    383 277 276     1.471257965144   153.41069128   195.17784929
 Q    383 277 276     0.803305670340   177.39619934   140.27791989
 Q    342 341 246     3.434443186311    83.04640974   270.16940616
 Q    386 342 341     1.601905115792    12.47307382    59.78680738
 Q    386 342 341     0.864465152565    16.52675311   168.46519560
 Q    329 131 108     2.473600614489   116.26763922   214.17698368
 Q    389 329 131     1.493753661083    82.44349960    58.84959079
 Q    390 389 329     0.818535277187    27.41252736   311.81953091
 Q    199 198 197     1.869117438793   101.04539256    95.01173639
 Q    392 199 198     1.525876797124   155.90776169   172.19484440
 Q    393 392 199     0.831925477432    24.56730740   186.10158193
 Q    163 161 152     2.017944498741   110.54529282   292.65285010
 Q    395 163 161     1.523318745371   136.05286007   170.09346645
 Q    396 395 163     0.836958780347    25.07450600   172.87572437
 Q    228 227 179     2.566359288954   168.25424298   241.14779679
 Q    398 228 229     1.478309845736    70.02059254     3.23387832
 Q    399 398 228     0.813080561814    27.80542293   305.21085954
 Q    101  19  17     2.015341162186    93.23893806   106.68877541
 Q    401 101  19     1.569267344973   123.53996426   193.84822297
 Q    402 401 101     0.837436564762    22.93210387   168.03202313
 Q     77  47   5     1.700764533967    99.95709911    59.44122038
 Q    404  77  47     1.581170452545   146.87690965   155.12910708
 Q    405 404  77     0.851234397801    24.00873490   191.25913109
 Q    188  54  53     2.412156711327    98.07041974   222.12867998
 Q    407 188  54     1.577149327109    75.97906097   287.55504047
 Q    407 188  54     0.846522297403    55.18514788   299.96023352
 Q    384 383 277     2.331287198095   160.10404324   344.89807149
 Q    410 384 383     1.542400726141    62.57983854    90.88189272
 Q    410 384 383     0.828552955459    43.89199354   111.31498886
 Q    269 125  85     2.262498618784    87.97434652   239.18574627
 Q    413 269 125     1.530065358081    72.99002761   191.65109731
 Q    413 269 125     0.839761871009    51.10405836   208.38283857
 Q     95  28  26     2.347977853388   155.73916040   199.88368763
 Q    416  95  28     1.588489848882    96.61414126    81.46730360
 Q    416  95  28     0.842496290793   117.21908366    76.36474325
 Q    349 347 192     2.092677710494    82.36787587   323.05640890
 Q    419 349 347     1.610031055601   142.63915332    64.90406795
 Q    419 349 347     0.866371744692   164.69064537    66.96886904
 Q    288 287 151     2.290283825206   123.84185460    28.53919261
 Q    422 288 287     1.553898323572    72.87895657   199.80988945
 Q    422 288 287     0.837496268648    54.04183468   181.64304628
 Q    205 204 203     2.017597581283    99.13190383   242.50950115
 Q    425 205 204     1.556149093114   148.92803104    42.39316042
 Q    426 425 205     0.830481787880    25.60886419   190.01972119
 Q    353 188 190     2.900017241328    79.54625584    74.65523382
 Q    428 353 188     1.569458505345    68.52048921   334.78065309
 Q    429 428 353     0.856796358536    25.01187600   194.67671879
 Q     83  22  20     1.856259680109   161.24820138    32.45269393
 Q    431  83  22     1.572609296679   154.95509923    51.63669055
 Q    432 431  83     0.854400374532    25.39558575   209.65595103
 Q    157 155 112     2.030024630392   110.02267134   200.33832668
 Q    434 157 155     1.533394926299   155.97235496    75.01815762
 Q    434 157 155     0.829156197589   161.45440848   139.41707845
 Q    359 129 128     1.991933733838    52.51809718   234.95985075
 Q    437 359 129     1.585465231407    59.45531064   267.51053073
 Q    438 437 359     0.855686858611    23.50427193    99.76950511
 Q    438 437 359     3.230557227476   146.99554104   246.25607455
 Q    440 438 437     1.563521665984   148.91878972   289.24216396
 Q    441 440 438     0.845576726264    23.65434471   252.19070573
 Q    234 233 207     2.809572921282   145.83489858   296.66472515
 Q    443 234 233     1.568884954355    45.55347494    32.86409968
 Q    444 443 234     0.857496355677    23.83240620   274.52881871
 Q     68  23   3     1.860241919751   171.25414459   166.55857113
 Q    446  68  69     1.498866238195   142.47737376   252.82264155
 Q    447 446  68     0.834386001800    26.14192793   174.21410927
 Q    317 286 284     2.008108562802    98.67659570   294.67620511
 Q    449 317 286     1.569267344973   133.40773707   357.98055753
 Q    450 449 317     0.809011742807    21.50208536   165.12268864
 Q    426 425 205     2.303670983452   120.15463267    96.71952951
 Q    452 426 425     1.502897202073   157.69375517   326.83428943
 Q    453 452 426     0.836958780347    27.34552467    28.49565387
 Q    211 209 210     1.995494926077    91.14549876   253.24097493
 Q    455 211 209     1.520197355609   163.19524093   237.54782822
 Q    456 455 211     0.835822947759    25.95078193   232.77039899
 Q    396 395 163     2.298912786515   168.17833593   329.63758112
 Q    458 396 397     1.491106971347    73.70181797   182.52580078
 Q    458 396 397     0.805667425182    54.17080580   162.99094767
 Q    153 152 146     2.120872461984   170.53205122   218.76377785
 Q    461 153 154     1.437602170282    87.73875440   146.19091122
 Q    462 461 153     0.799374755668    28.02847597    87.29656004
 Q    207 206 140     2.673761395488   111.29769908   299.53689856
 Q    464 207 206     1.622775400356    60.57709920    76.78972409
 Q    464 207 206     0.868849814410    43.33547502    92.99586461
 Q    209 124 123     3.675785630311   102.01460567   337.22901357
 Q    467 209 124     1.533134045020     7.21091950   140.09677454
 Q    467 209 124     0.835763124336    17.35056382   314.81162355
 Q    428 353 188     2.463046893585   109.00938517   176.35444294
 Q    470 428 353     1.507348665704    68.93555199   303.26605381
 Q    470 428 353     0.836301381082    52.63160494   278.92529568
 Q    238 236 206     2.090956718825    97.65056171   222.94675253
 Q    473 238 236     1.489328707841   141.30719834    46.90010545
 Q    473 238 236     0.811541742611   151.15072271    89.39479372
 Q    333 332 258     2.112178969690   129.63690988   286.84866657
 Q    476 333 332     1.417744687876    82.64017528   214.94413871
 Q    477 476 333     0.783453891432    28.85849109   308.82040734
 Q    248 212 116     2.223758080368   112.79721232   337.27866776
 Q    479 248 212     1.534079528577   164.60404642   139.90623538
 Q    479 248 212     0.846226919922   153.44607412   209.13802177
 Q    465 464 207     2.352020408075    94.58940805   157.51573390
 Q    482 465 464     1.604182034558    76.98996037   189.89099877
 Q    482 465 464     0.851175657547    70.76924574   166.71158517
 Q    336 335 337     2.255726047196   101.39850816   248.18736928
 Q    485 336 335     1.633799253274    92.83842948   219.71661913
 Q    485 336 335     0.869827569119    76.70536837   231.98746347
 Q    131 108 107     2.382477701889    58.67668156    77.45126904
 Q    488 131 108     1.419225140702    65.71751421   185.37036644
 Q    489 488 131     0.779422863406    29.28544959    60.80744452
 Q     38  29  14     2.256413082749   152.44702029   180.33015506
 Q    491  38  29     1.531273979404    93.44793300    52.34840886
 Q    491  38  29     0.838391316749   114.50336502    64.72310160
 Q    208 206 207     2.094970166852   100.14222697    95.47048219
 Q    494 208 206     1.684903558071   166.71066804   276.90618208
 Q    495 494 208     0.893364427320    21.46831495   109.00779821
 Q    141 140 123     2.348063031522   140.03035530   111.18326782
 Q    497 141 140     1.454407095692    79.55189382   210.46710683
 Q    497 141 140     0.825832912883    55.90497438   228.83735279
 Q    200 100  98     2.373710176075    88.46106715    72.11916624
 Q    500 200 100     1.365466953097    87.67657774     9.55774123
 Q    501 500 200     0.777238702073    32.00286820     4.79297850
 Q    492 491  38     2.060121355649   157.31656821   304.40752694
 Q    503 492 491     1.405204611436   118.01189260     3.24832408
 Q    504 503 492     0.792527602043    28.92903172    16.57768757
 Q    308 140 123     2.183872706913    62.12446825   194.48756614
 Q    506 308 140     1.475669339656   102.57441359   149.01664702
 Q    506 308 140     0.824863625092    75.88843609   150.46610859
 Q    313 312 311     2.112936345468    85.27580585   147.90300376
 Q    509 313 312     1.555152725619   107.00701078   345.25260971
 Q    509 313 312     0.853756405540   130.27645831   353.94298100
 Q    327 326  52     2.645467822522   170.43716633   155.20806472
 Q    512 327 328     1.663490306554    57.87127157   231.58933780
 Q    513 512 327     0.897329370967    22.64736680   331.35202453
 Q    357 356 345     2.627926939624   128.35423161   178.39726139
 Q    515 357 356     1.420176045425   133.47416144    62.33474757
 Q    515 357 356     0.792148975888   132.26961847   103.25634600
 Q    505 504 503     1.951691573994    97.12676576   209.93246465
 Q    518 505 504     1.465127980758   159.17105062   198.61642514
 Q    518 505 504     0.818962758616   173.56741305    27.64387583
 Q    448 447 446     2.004270440834   107.26733132   212.17019344
 Q    521 448 447     1.708859268635   139.61856218   313.52482351
 Q    522 521 448     0.886171540956    21.08014233   152.92424480
 Q    197 126 125     2.806296491820   107.01306646   248.30016238
 Q    524 197 126     1.526138918972    71.55432978    13.76946318
 Q    525 524 197     0.853053339481    27.69757572    43.23165502
 Q    107  30  29     2.058081631034    81.86573597    18.99964236
 Q    527 107  30     1.612234474262   152.22084745   348.12487079
 Q    528 527 107     0.864754300365    22.62430570   120.25045978
 Q    403 402 401     1.999124808510    97.38544030   162.10717899
 Q    530 403 402     1.644414789522   152.13045911   213.27720517
 Q    530 403 402     0.885098864534   163.51622183   268.42364024
 Q    435 434 157     2.282564347395   105.51097920    47.64741698
 Q    533 435 434     1.528037957644   117.13192839   307.51317859
 Q    533 435 434     0.819634064690   140.49964609   307.73463597
 Q    454 453 452     2.112178969690   125.42556440   159.49004175
 Q    536 454 453     1.540194792875   152.60337730   288.79187216
 Q    536 454 453     0.840832920383   169.83262994   351.11608107
 Q    510 509 313     3.243470363669   151.71177654   272.34005569
 Q    539 510 509     1.448896131543    79.41451792     7.93724200
 Q    540 539 510     0.816333265278    27.72372370    71.77077726
 Q    194  71  72     2.134127456362   115.53497861   219.77790580
 Q    542 194  71     1.649060338496    97.68951469   351.84962414
 Q    542 194  71     0.877325481221    78.05875108   344.26490642
 Q    247 246 245     2.046142712520   100.91321560   219.10189912
 Q    545 247 246     1.613474511729   161.32062546   184.71945421
 Q    546 545 247     0.867294644282    23.05397449   131.98061802
 Q    547 546 545     2.300478211155    87.12422912    81.76027258
 Q    548 547 546     1.551257554373   145.26810551   232.74196189
 Q    548 547 546     0.828371897157   133.05136022   198.19914882
 Q    316 314 134     1.808092917966    89.18306171    53.99257248
 Q    551 316 314     1.525844028726   156.52879257   220.39663634
 Q    552 551 316     0.824742384021    25.54636824   176.00317661
 Q    475 473 238     2.218828519737   129.85686306   147.47421662
 Q    554 475 473     1.562625994920   107.30245945   116.10642645
 Q    555 554 475     0.855102333057    24.28141849   181.08768668
 Q    526 525 524     2.179770630135   124.55572464   158.57966280
 Q    557 526 525     1.474788120375   127.71406040   339.83771440
 Q    558 557 526     0.827345151675    27.78280456   213.10869620
 Q    515 357 356     2.303692687838    68.74570162   291.00310874
 Q    560 515 357     1.466833323865    70.68656417    56.67622145
 Q    560 515 357     0.814432317630    56.21186266    32.56975522
 Q    126 125  85     2.210384581922   153.85046730   346.62811909
 Q    563 126 125     1.574611063088    68.19369284   159.95375353
 Q    564 563 126     0.844037913840    23.43522689   287.73638755
 Q    332 258 257     1.974436628510   142.39830751   141.84937140
 Q    566 332 258     1.535382688453   107.15957146   209.11857323
 Q    567 566 332     0.835763124336    25.51162268   323.34900653
 Q     59  38  29     2.148627468874    84.85092026    82.46790871
 Q    569  59  38     1.540551849176    99.94397122    94.47563136
 Q    569  59  38     0.856037382361   125.51185860    86.89999735
 Q    121 120 119     2.292553161870   100.69954166   153.11538757
 Q    572 121 120     1.602092381856   161.21302632    37.30989471
 Q    572 121 120     0.857029754443   140.41400837    32.82661269
 Q    274 273 272     2.259513221913    89.91109092   207.03816129
 Q    575 274 273     1.591508718167   129.97532140   273.12481469
 Q    576 575 274     0.868562030024    24.96182536   220.74249523
 Q    241 240 239     2.917344683098   115.44571849   118.70526430
 Q    578 241 240     1.458595214581   145.73025869   335.78247921
 Q    578 241 240     0.817618492942   159.04387879   278.42552650
 Q    373 372 371     1.976790327779   103.93853291   221.57838659
 Q    581 373 372     1.465059725745   137.87498156   348.28488042
 Q    582 581 373     0.818962758616    26.81595296   190.48203612
 Q    338 180 179     1.866494039637   135.65465338    96.31240999
 Q    584 338 180     1.583571911850    81.49185312   258.13722479
 Q    584 338 180     0.846935652810    65.95513684   276.07418385
 Q    235 234 233     1.957498403575   112.57238173   226.69851526
 Q    587 235 234     1.475296580353   117.50269470    85.92538891
 Q    587 235 234     0.814002456999   142.99685622    69.59532299
 Q    511 509 313     2.135111238320   112.53129663   100.27617736
 Q    590 511 509     1.536782352840   144.69964648   151.23394262
 Q    590 511 509     0.843860177992   159.45143893   107.30943024
 Q    430 429 428     1.989371760129    96.90773308   224.30187875
 Q    593 430 429     1.619536970865   158.50600870   249.27508849
 Q    593 430 429     0.874814266002   176.05156904   359.29172699
 Q    388 386 342     2.080721028874    91.33479507   109.38361449
 Q    596 388 386     1.469251510123   125.78901121    26.09668659
 Q    596 388 386     0.816026960339   137.83868404   354.12352333
 Q    310 309 308     1.971420807438   114.30644202   177.15904333
 Q    599 310 309     1.432654878189   129.47325561   315.42398268
 Q    600 599 310     0.787400787401    27.23632487   163.13604602
 Q     32  23   3     1.651090548698   129.18106925    72.24647922
 Q    602  32  23     1.577688182120   131.33683201   167.10337440
 Q    603 602  32     0.852525659438    24.42962188   149.04918054
 Q    327 326  52     2.226454580718   107.02298396   301.60404207
 Q    605 327 326     1.467583047054   123.93727380   237.05168913
 Q    606 605 327     0.809258920247    27.47518232   200.83944911
 Q    257 220 218     2.237230430689    85.15005431   140.39339544
 Q    608 257 220     1.591414465185   149.57266436   354.44733956
 Q    609 608 257     0.861974477580    22.87251105   100.67093228
 Q    132 131 108     2.061286006356   102.16407396   129.17963354
 Q    611 132 131     1.565790535161    91.48779652   124.21806387
 Q    611 132 131     0.843148859929   104.91742196   145.60235639
 Q    137 133 131     2.376972864801   134.08005820   342.45611817
 Q    614 137 133     1.537823136775   125.31383153   353.41444447
 Q    615 614 137     0.809629544915    23.64972618   239.88991302
 Q    418 416  95     1.847836572860    94.40605977   272.77823485
 Q    617 418 416     1.477497884939   154.86732073    17.07756560
 Q    618 617 418     0.829517932296    28.53798177   164.70100529
 Q    486 485 336     2.741733028579    95.21691113   288.61664214
 Q    620 486 485     1.543826415113    93.30468180   350.15123572
 Q    620 486 485     0.839106667832   117.10756613   356.26351206
 Q    291 290 292     2.289170155318    74.73895429    98.33127597
 Q    623 291 290     1.529607792867   132.64440339   128.29687263
 Q    623 291 290     0.842436941260   108.66875526   139.06611997
 Q    594 593 430     2.484552273550   103.11454649   284.42219957
 Q    626 594 593     1.631839452887   123.20785205    20.14409407
 Q    626 594 593     0.864060183089   126.24585849   351.62805074
 Q    472 470 428     2.103092960380   106.45815568   249.99251169
 Q    629 472 470     1.593925970677   157.92792760   298.29162358
 Q    630 629 472     0.872868833216    24.12172614   262.12226770
 Q    334 332 258     1.958162403888   114.61853022   115.39173826
 Q    632 334 332     1.545768417325   135.21141142    42.84660051
 Q    633 632 334     0.830662386292    23.33335677   190.69667300
 Q    476 333 332     2.282630062012   127.52943089     8.18319594
 Q    635 476 333     1.564193082711    71.84701735    52.82308104
 Q    635 476 333     0.823528991597    62.41064291    31.78309588
 Q    293 290  80     2.111018711428   125.00026089   339.36326928
 Q    638 293 290     1.525581856211    75.84074123   285.82266275
 Q    638 293 290     0.844630096551    56.28857504   267.59510436

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.142236087167     0.00000000     0.00000000
 H      1   2   0     2.147064887085   109.53576807     0.00000000
 C      1   2   3     2.938326652192   109.00111935   234.66575759
 H      4   1   2     2.137145750179   113.52520275   194.79557662
 H      4   1   2     2.025183446781   107.18727118   313.57129156
 C      4   1   2     2.910178246239   110.39312312    72.47617031
 H      7   4   1     2.055202062537   106.43994043    91.07163339
 H      7   4   1     2.029411024029   103.26924318   334.72542174
 C      7   4   1     2.826830705925   110.70287177   208.92605660
 H     10   7   4     2.010672158606   105.24068946   312.85727955
 H     10   7   4     2.208717208454   113.22245564   191.67576546
 O     10   7   4     2.775518171195   109.01931541    69.58361752
 H     13  10   7     1.793647772969   109.23212198   228.19318436
 O      1   2   3     2.653568482886   106.75139626   116.75996606
 H     15   1   2     1.823659152709   113.23971903    26.46275314
 O      2   1   3     6.013576517362   168.89328271    29.39523788
 H     17   2   1     1.816497710368    56.75878442   299.27628988
 H     17   2   1     1.822973658574    68.14047053    60.97880704
 O      6   4   1     5.520944133297   160.16886492   315.07596093
 H     20   6   4     1.767272850362    75.63206293    58.53078290
 H     20   6   4     1.858284079683   142.07412232   160.95291323
 O      3   1   2     5.236485333065   101.83473938    72.63414222
 H     23   3   1     1.769595088377    59.19450011    41.37650158
 H     23   3   1     1.816497710368    66.92919094   260.65005260
 O     21  20   6     4.470710237566   172.32985327    55.99513747
 H     26  21  20     1.789362108287   120.20769667   209.90370928
 H     26  21  20     1.852028023332   125.16621181     4.74550988
 O     14  13  10     6.186017849951   113.37056631   305.35042087
 H     29  14  13     1.804069986037    78.32873446   227.26290857
 H     29  14  13     1.857226843834    67.37599725   113.36332380
 O     23   3   1     5.494457946315   144.84270738   302.88678514
 H     32  23   3     1.863561262084     7.77876048    86.31053828
 H     32  23   3     1.910119621572    94.91891268   223.44095752
 O      8   7   4     5.668957929428   146.63987488   284.71766878
 H     35   8   7     1.876261106615    59.32586205   179.81944372
 H     35   8   7     1.858668379983    95.88052508    71.40982446
 O     29  14  13     5.586338578690    83.33172969   321.72554212
 H     38  29  14     1.828645710916    96.97939684   318.39911738
 H     38  29  14     1.811576277021     6.37262756   139.72559594
 O     39  38  29     3.745330410174   157.72809020   118.33956674
 H     41  39  38     1.764846387638   127.90300924   111.17728404
 H     41  39  38     1.855206811449   121.91028753   325.04328094
 O     31  29  14     4.004971277135   134.40297501   234.27236197
 H     44  31  29     1.773022390534   126.91048854   305.19327939
 H     44  31  29     1.848167616793   124.23182842   127.49261574
 O      5   4   1     5.023047050397   125.19733900     0.08711834
 H     47   5   4     1.798121832734   100.48120347   279.96511912
 H     47   5   4     1.826007464641    58.15701103    20.64675378
 O     33  32  34     4.686597010140   109.54245093   103.92132833
 H     50  33  32     1.809110539827    53.22491880   255.69664131
 H     50  33  32     1.834202880207    97.64168945   358.63948923
 O     27  26  21     4.023918773257   141.77228234     3.90315582
 H     53  27  26     1.850195334545    88.43606110   259.41129719
 H     53  27  26     1.784766050835   121.68078663   142.22886685
 O     29  14  13     5.560870350880   173.95401724   318.63723978
 H     56  29  30     1.791755371205    94.38855452   113.68079109
 H     56  29  30     1.767171814267    13.05674540    32.14374109
 O     38  29  14     5.446707384707   131.30157074    56.21108495
 H     59  38  29     1.899715280971   128.25930689   338.08639303
 H     59  38  29     1.795637620234    25.29857880   303.81283417
 O      9   7   4     5.275484517034   160.15040890   106.77429088
 H     62   9   7     1.893973245086   168.59582654   285.89891807
 H     62   9   7     1.906751461311    72.84802185     0.93197598
 O     22  20   6     4.509125734981   126.32682963   128.19384687
 H     65  22  20     1.812266082249   116.30312167    90.30690748
 H     65  22  20     1.809011840433   133.65420368   278.73696359
 O     23   3   1     5.205295143223    92.51321769   134.99198964
 H     68  23   3     1.829329079596    21.73019084   184.08729733
 H     68  23   3     1.843911834761    89.11102747    60.83913121
 O     17   2   1     5.954136915608   156.19944104   340.00791970
 H     71  17   2     1.822287906576   108.12292934    70.88251373
 H     71  17   2     1.827082765578     6.32556829   185.55494382
 O     16  15   1     5.332008878431   117.99430103   141.45100008
 H     74  16  15     1.735052644162   132.38593811    55.39762885
 H     74  16  15     1.890104041361    45.39930151   133.29176799
 O     47   5   4     5.271150468280    70.21668943   147.01599062
 H     77  47   5     1.838966672776    88.22033398   311.78803360
 H     77  47   5     1.854725527084    10.05016943   119.22271286
 O     60  59  38     5.948946712462   100.58068690    78.13082250
 H     80  60  59     1.846717883833   132.03474876   215.55804199
 H     80  60  59     1.838675366703    71.50996207   303.63189318
 O     22  20   6     4.406061722795   153.69671353   336.92117914
 H     83  22  20     1.875023561419    77.66792040   156.14949864
 H     83  22  20     1.844008666156    92.39307726   266.98009520
 O     78  77  47     3.683851338698   163.37005602   187.97221954
 H     86  78  77     1.858091899727   126.88984965   172.71895963
 H     86  78  77     1.867772272771    98.15156780   280.82516220
 O     14  13  10     5.317119840650   111.73783445   209.90672808
 H     89  14  13     1.836537710320    70.42432283    24.48213354
 H     89  14  13     1.845557277528    99.38924485   278.91905871
 O     88  86  78     3.859577692198   153.39334425   218.58705903
 H     92  88  86     1.887267891049    65.62242693   331.87485800
 H     92  88  86     1.867867867226   129.80227937   242.28300575
 O     28  26  21     5.384791115140   105.07234363   107.09721741
 H     95  28  26     1.836634930495    78.34034703    73.49935362
 H     95  28  26     1.791655715743    53.57094707   198.32695248
 O     26  21  20     5.504814719216    71.00697147   128.64041597
 H     98  26  21     1.852028023332    44.38725324   244.43694407
 H     98  26  21     1.862507021784   151.68287638   251.34354294
 O     19  17   2     3.674339098987   160.61870723   150.58618403
 H    101  19  17     1.797724589421    99.48144205   227.40757696
 H    101  19  17     1.884995898382    71.66861279   332.51328482
 O     25  23   3     3.485456290273   161.81511310    88.92969744
 H    104  25  23     1.806443763361   100.04073071   114.74448035
 H    104  25  23     1.851642344856   114.73868419   226.51173017
 O     30  29  14     3.709306647315   171.78926901   255.14301562
 H    107  30  29     1.795239827225   110.34116686   255.37171790
 H    107  30  29     1.864327607860    93.19116104   145.44538194
 O     82  80  60     4.349860591697   154.41771676   147.24043468
 H    110  82  80     1.812955625014   111.03901952   140.03551875
 H    110  82  80     1.859436742306   131.75372883   353.88463114
 Q     32  23   3    11.685568912228   162.74939788    55.26985389
 Q    113  32  23     2.848726890584    51.78217539   318.30046998
 Q    113  32  23     1.562084703105    58.41191422   347.21780177
 Q     81  80  60     4.652910994332   151.56546876   125.33383040
 Q    116  81  80     2.923522984150    64.80960004   118.30295598
 Q    117 116  81     1.597014252875    25.00327550    32.06401215
 Q    112 110  82     7.594183707899   159.48587490   349.85887640
 Q    119 112 110     2.844273252804   151.22899030   142.79196342
 Q    120 119 112     1.553488214701    26.81160679   349.50527748
 Q     45  44  31    10.507557040217   156.47044286   211.60861980
 Q    122  45  44     2.944457720885    90.93911998    93.89420790
 Q    123 122  45     1.598578748355    24.75051280   333.15307527
 Q     85  83  22     4.836591514687    99.31616307    90.30055340
 Q    125  85  83     2.820000769408   124.85368952    64.86244394
 Q    125  85  83     1.528460216104   145.04614994    40.13983612
 Q     75  74  16     7.855148529318   123.72195407   172.87129956
 Q    128  75  74     2.902437253005    62.07610415   235.46457732
 Q    128  75  74     1.569610667573    83.97324982   222.98437043
 Q    108 107  30     6.004513723184   127.97054872   265.23191441
 Q    131 108 107     2.737103756229    89.14842410   207.19880419
 Q    131 108 107     1.567561715215    89.71305833   237.17757866
 Q    117 116  81     7.460805346466   156.72107331   182.19536890
 Q    134 117 116     2.912263560430    58.65225197   161.77889231
 Q    134 117 116     1.545537215881    56.03490938   189.98282528
 Q    133 131 108     9.558503034548   145.33436557    53.58358951
 Q    137 133 131     2.848476166512    81.70476194    96.54146506
 Q    138 137 133     1.542762045815    25.18602010   262.28417816
 Q    123 122  45    12.108559369608   141.10915008   333.45127275
 Q    140 123 122     2.965666138781   117.16484039    59.06110170
 Q    140 123 122     1.568927980770   135.20159552    39.29618353
 Q    135 134 117     7.259648024177   103.21172434   150.32631477
 Q    143 135 134     2.863293681829    99.40608570   204.15180691
 Q    143 135 134     1.569041782531    90.86762893   227.47646766
 Q     68  23   3     6.490487172927   110.96676086   146.26379975
 Q    146  68  23     3.265674218529    56.86256088    64.72651445
 Q    146  68  23     1.673554949997    73.21090843    55.65155848
 Q    108 107  30     4.902519244428   160.94920988    91.52284167
 Q    149 108 107     2.844524347332    71.87252058   320.79825955
 Q    149 108 107     1.566650209562    51.16853021   337.05103230
 Q    146  68  23    12.359574606844    81.71414490   200.26670706
 Q    152 146  68     2.881135239783    39.34901978    77.96848752
 Q    153 152 146     1.554292565323    24.90392566   117.33297612
 Q    112 110  82     4.630291795053   104.69009636    25.68578814
 Q    155 112 110     2.979121934329    78.95846376   315.95333301
 Q    155 112 110     1.605711315836    93.37036123   297.45750938
 Q     37  35   8     3.810973732605   126.88716921   152.59333356
 Q    158  37  35     2.933887308929   110.80712055   228.00909301
 Q    159 158  37     1.605377684642    26.14328413   305.46120879
 Q    152 146  68     5.617383771227   113.58049027     4.13552081
 Q    161 152 146     2.835596875710    97.55171769    99.10006070
 Q    161 152 146     1.500161683134   113.89332321    76.61498824
 Q     57  56  29     6.505709856368   162.59862420   188.44643831
 Q    164  57  56     2.651751085271   158.93222900   273.18149460
 Q    164  57  56     1.493122832477   141.66237156   320.94950830
 Q     66  65  22     4.437357032268   143.13782455    90.48993952
 Q    167  66  65     2.826830705925   159.04658842    66.93370850
 Q    168 167  66     1.526005044554    25.90472533   300.22454608
 Q    149 108 107     4.559098926845   139.16660633   194.69234944
 Q    170 149 108     2.633508129280    80.85943540   254.90654817
 Q    170 149 108     1.488091838713    64.63995086   281.13782123
 Q    141 140 123     6.999592536929   102.05157589   359.75545893
 Q    173 141 140     2.946336975153   160.72947258    50.89130288
 Q    173 141 140     1.598802122736   145.33772694    90.51801494
 Q     34  32  23     7.980418845403   117.40268191   132.43688125
 Q    176  34  32     2.985827092457    84.72370118   262.35232287
 Q    176  34  32     1.593320435394    88.47436298   284.03737948
 Q     67  65  22     6.029203732530   114.86803376   163.06881398
 Q    179  67  65     2.826830705925    69.94827136   255.17517858
 Q    180 179  67     1.577779868917    27.79076327    98.48758548
 Q    156 155 112     5.359964254410   108.37674689   237.38528895
 Q    182 156 155     3.025746021186    64.88313776   141.69283965
 Q    183 182 156     1.616240683186    21.64162049   165.39091998
 Q    148 146  68     5.935846069413   101.58828386   180.82095124
 Q    185 148 146     2.792066365983    31.31508302   256.07244744
 Q    186 185 148     1.540561490746    27.33524449   219.68870014
 Q     54  53  27     8.736504559484   161.02953889   172.98518828
 Q    188  54  53     2.976243670849    89.78753914    33.89430910
 Q    189 188  54     1.618338335832    23.68143588   255.87937135
 Q    184 183 182     6.687761879799   113.85243530   218.21991967
 Q    191 184 183     2.970538885806    30.31778969   288.35693968
 Q    192 191 184     1.627908852951    24.55365001   179.12674069
 Q     71  17   2     4.077344154587   169.80818489   235.27075823
 Q    194  71  72     2.899975473721   102.48482950    42.09780181
 Q    195 194  71     1.594552658645    25.28906382   212.07132994
 Q    126 125  85     8.172535733324   139.50510167    42.59468705
 Q    197 126 125     2.793345077461   149.24089966    68.83613710
 Q    198 197 126     1.548307411769    27.51729078   323.01092846
 Q    100  98  26     7.105495909117   111.33857898   279.37446111
 Q    200 100  98     2.994127790796   118.72466362   210.29991401
 Q    201 200 100     1.630210559935    23.69585640   122.78411210
 Q     42  41  39     6.018295644239   156.45179855   297.43571375
 Q    203  42  41     3.000918420590   151.77049161   114.54767310
 Q    204 203  42     1.623515621751    25.54928966   307.07009580
 Q    140 123 122    11.031372411262    81.76714170   304.29501200
 Q    206 140 123     2.886892996480   156.20610032    10.46398522
 Q    206 140 123     1.559796938692   169.99554080    95.81502393
 Q    124 123 122     3.996268154902    87.50742458   140.72854542
 Q    209 124 123     2.934191587802   149.87985436   213.57958815
 Q    209 124 123     1.591638593574   171.28739122   168.95713911
 Q    116  81  80     4.551416279959   169.20946450    17.46392442
 Q    212 116 118     2.929075507578    75.07496916   151.08060849
 Q    213 212 116     1.596119566949    24.48944940    58.26333905
 Q     56  29  30     3.638741154021    93.62951263   219.59194472
 Q    215  56  29     2.939541740596   152.69872226   289.58878760
 Q    216 215  56     1.601368688605    24.73879059   155.89371653
 Q     35   8   7     3.300156604430    82.48139661   319.88281107
 Q    218  35   8     3.042752497199   136.70769487   222.99345018
 Q    218  35   8     1.633711687318   156.37143360   206.60765569
 Q    139 138 137     3.807692652588   106.28934035   102.59431815
 Q    221 139 138     2.907845831266   151.56993483   328.36474899
 Q    221 139 138     1.608599887618   175.99441570    20.84037778
 Q    189 188  54     4.382942654710   130.73014219   137.85992890
 Q    224 189 188     2.995677885931    53.14072238   281.56132934
 Q    225 224 189     1.623625597407    22.78864391   277.81250635
 Q    179  67  65     7.892180516783    76.85617055   153.90924727
 Q    227 179  67     2.959337673478    64.35283073    36.41342278
 Q    228 227 179     1.590291839481    24.12125018    37.15286447
 Q    166 164  57     4.060097598076    84.18143392   100.80862961
 Q    230 166 164     2.914959987856   178.70714334   261.74434043
 Q    231 230 166     1.596007695944    25.99273135   210.81185497
 Q    207 206 140     7.724381264174   142.32876094   177.20522551
 Q    233 207 206     3.049551952599   134.81229431   285.57562213
 Q    234 233 207     1.638513522272    23.41520325    21.03033485
 Q    206 140 123     5.709412777706    81.27725089    50.46455008
 Q    236 206 140     2.722976674774    77.18797904   317.25144120
 Q    236 206 140     1.507049186901   100.25122644   301.59825745
 Q     85  83  22     6.865846029485    85.20920111   180.58425044
 Q    239  85  83     2.982356660403   106.79998432   150.46078882
 Q    240 239  85     1.602594723626    22.82435399   249.66449045
 Q    159 158  37     5.104849529448   175.92517284   206.01394172
 Q    242 159 160     2.771720013990    53.90544010   239.99696246
 Q    242 159 160     1.524600314237    42.12658076   205.10236298
 Q    144 143 135     8.238100640023   146.53458598   128.49983782
 Q    245 144 143     2.902129644795    95.26033792   288.91823570
 Q    246 245 144     1.601034152474    25.90391688    57.55036456
 Q    212 116 118     4.106492723441   121.89409314    30.11033871
 Q    248 212 116     2.865662358840    79.46331250   240.55080595
 Q    249 248 212     1.565281955843    24.91370770    59.24331178
 Q    191 184 183     4.041054627680   118.49991614    76.27418208
 Q    251 191 184     2.814423381207    83.48792496    39.85989601
 Q    252 251 191     1.534057281703    25.46068617    34.79852250
 Q    242 159 160     4.941155062302   149.21464430    42.12868028
 Q    254 242 159     2.854675115195    71.91746653    11.80777565
 Q    254 242 159     1.544265882005    47.56413818    17.60399135
 Q    220 218  35     4.112141331578    90.20710319   265.32216985
 Q    257 220 218     3.063979832452   156.10428543   182.47798397
 Q    257 220 218     1.606378370348   163.13341056   116.08569820
 Q    169 168 167     5.009200260261   112.89588368   247.29772643
 Q    260 169 168     2.987022858260   124.51467282    33.58117074
 Q    260 169 168     1.582638585926   136.09548254    59.68423930
 Q    194  71  72     4.537586216301    80.02753867   156.88310297
 Q    263 194  71     2.979601374595    92.95384010   246.26311857
 Q    263 194  71     1.619992458783   115.90203377   240.15052392
 Q    254 242 159     4.579341020777   153.05664877   158.68236245
 Q    266 254 242     2.762751171275    75.68112124    59.60728243
 Q    266 254 242     1.518968402185    53.24788867    75.55649612
 Q    125  85  83     4.024140632010    61.84663349   143.62719355
 Q    269 125  85     2.918388201392   117.56812942    43.04032399
 Q    269 125  85     1.617013819171    91.99393232    43.23038758
 Q    134 117 116     5.499395267638   133.99230545   255.79056501
 Q    272 134 117     2.810614270852    72.93874650   319.04551273
 Q    273 272 134     1.562998871261    26.53274767   155.61056144
 Q    196 195 194     6.343656107850   124.10856004   111.82606807
 Q    275 196 195     2.982715857867    36.72381344    68.56404088
 Q    276 275 196     1.586694906768    24.56801718   194.75722545
 Q    170 149 108     5.328558596056    82.92327657    96.15433075
 Q    278 170 149     2.845403003683   164.88092769   274.70663321
 Q    278 170 149     1.571316086932   138.43995577   285.51944390
 Q    244 242 159     4.560077925531   103.65498249   202.75094027
 Q    281 244 242     2.802216002265   130.37762869   219.89746553
 Q    281 244 242     1.557505813867   150.19049725   247.48651955
 Q     75  74  16     4.435264129062   156.03060283   256.14597374
 Q    284  75  74     3.070790431233    64.29403769   177.84398117
 Q    284  75  74     1.615246107443    50.07897914   158.11598441
 Q    151 149 108     4.049220567446   116.29349992    93.03909751
 Q    287 151 149     2.983493970681   133.48630276   257.35363840
 Q    287 151 149     1.574381186427   155.48835074   242.77806398
 Q     80  60  59     6.457750253989    66.75450182   107.81635408
 Q    290  80  60     2.767400531434     8.77977832   105.75241897
 Q    291 290  80     1.521434928956    28.19896428   140.74710908
 Q    290  80  60     5.379649045090   143.52208956   330.19997311
 Q    293 290  80     2.841635420704    60.18525821    94.21869781
 Q    294 293 290     1.525419897462    26.36252347    44.58773762
 Q     72  71  17     4.455988649153   150.59915559   103.85400968
 Q    296  72  71     2.939784698009    75.88786994   202.85316190
 Q    297 296  72     1.589618034561    23.66142551    32.07679968
 Q    194  71  72     4.370172992493    64.94242669   267.11212684
 Q    299 194  71     2.797433026345   148.75241570   174.11890178
 Q    300 299 194     1.545075033689    26.14613151   260.34190773
 Q     68  23   3     3.529035095252   107.37111091   270.77744195
 Q    302  68  23     2.892330642217   159.51832086   337.66014127
 Q    302  68  23     1.563455754893   152.85709887   271.86937633
 Q    128  75  74     4.467154301232   104.20029693    53.16930968
 Q    305 128  75     2.981518364701    81.99953607   324.91037901
 Q    306 305 128     1.616240683186    22.98301760   316.59599565
 Q    140 123 122     4.770052082502    65.90055589   327.94409845
 Q    308 140 123     2.946336975153    87.52429494     3.40457566
 Q    309 308 140     1.550727273749    23.90370942    84.96455940
 Q     96  95  28     4.541991258998   142.74373989   242.34074534
 Q    311  96  95     2.808580632982    88.07812366   168.47805754
 Q    312 311  96     1.556129519801    26.50863730    57.63688816
 Q    134 117 116     4.770613531515    46.20760775     6.32457672
 Q    314 134 117     2.875862691193   157.89925598    43.90718303
 Q    314 134 117     1.568700352480   132.52621392    30.01328943
 Q    286 284  75     3.810177158655   100.59588071   278.20762781
 Q    317 286 284     2.838617753920   151.98502974    46.42279034
 Q    318 317 286     1.575288218729    26.35866774   187.19278786
 Q    175 173 141     3.831719727543   124.46880544    64.80895253
 Q    320 175 173     2.846030449280   135.84641226   114.83127975
 Q    321 320 175     1.547038354403    24.94777854   184.59401033
 Q    301 300 299     3.692033542884    87.39868841   235.54164297
 Q    323 301 300     2.731226352504   131.22504193    65.80751976
 Q    323 301 300     1.493959684284   157.87185417    60.56693702
 Q     52  50  33     4.555494399957   148.75697083    67.08578505
 Q    326  52  50     2.807308861212    91.55209932   159.27135197
 Q    327 326  52     1.580493552795    28.42278969   331.98231073
 Q    131 108 107     5.997700198124   136.59157311    92.32009756
 Q    329 131 108     2.926941168196   123.04061020    31.09627714
 Q    330 329 131     1.575061509622    24.21225996     9.08991636
 Q    258 257 220     4.511065629282   144.97085405   106.70535308
 Q    332 258 257     2.796858519574    63.22144917   226.31578405
 Q    332 258 257     1.560483620186    48.34794488   253.13934286
 Q    304 302  68     4.100183172395    95.58806790    14.98255946
 Q    335 304 302     2.912140936225   167.88830908    91.89681253
 Q    335 304 302     1.561741752089   156.49045343    13.22472867
 Q    180 179  67     4.155034665510   150.42634208    21.98076460
 Q    338 180 179     3.086739081334    83.69858201   216.16898433
 Q    339 338 180     1.650240607660    24.58635649    29.77329153
 Q    246 245 144     4.268355504055   177.21292043   190.21863353
 Q    341 246 247     3.108700006023    87.50118749   140.90027685
 Q    342 341 246     1.655857361142    22.60774575     8.50291786
 Q    161 152 146     4.945850502482    63.35920332   259.46786282
 Q    344 161 152     3.025687009298    76.50078680    69.61702075
 Q    345 344 161     1.648616834161    23.58053998   286.98065503
 Q    192 191 184     6.873669380536   127.96940634   127.59740230
 Q    347 192 191     2.964040109645   152.19011668   201.73213845
 Q    347 192 191     1.584217278175   128.66686612   206.19550481
 Q    166 164  57     3.906983075124    94.95509311   315.83831736
 Q    350 166 164     2.800750091345   143.18105823   324.77880752
 Q    351 350 166     1.551187771836    26.78985119   192.48590876
 Q    188  54  53     3.899160363486    11.81152890   187.39411616
 Q    353 188 190     2.777833139721   141.92410163   128.23074941
 Q    354 353 188     1.563569954941    27.80795274   181.41111560
 Q    345 344 161     4.364653778788   162.25844269   105.11233682
 Q    356 345 344     2.878593216136    71.66085959    31.12671635
 Q    357 356 345     1.581622880237    25.53451252   309.04313017
 Q    129 128  75     5.480629331311   158.33870471   147.69426864
 Q    359 129 128     2.909319153011   130.05423116   354.57269887
 Q    359 129 128     1.571543336349   147.26313842    21.91457911
 Q     89  14  13     3.774772298136   153.33563098    51.21993500
 Q    362  89  14     2.882869967850   121.67171062     0.75330371
 Q    362  89  14     1.598355342757   142.71804003   338.54386806
 Q    296  72  71     4.170476160656   130.16367311    57.60685876
 Q    365 296  72     2.979841065801    81.71599956   292.04898489
 Q    366 365 296     1.614582716585    22.66811066     9.48041664
 Q    292 291 290     3.943374435456    80.13982508   229.80480045
 Q    368 292 291     2.926758152397   150.39944408    84.04675700
 Q    369 368 292     1.617786585676    25.28197834   144.71450140
 Q    121 120 119     6.691044990036    90.30904393   251.91608973
 Q    371 121 120     2.998120638365   133.11662266   211.83865989
 Q    372 371 121     1.586244716688    24.83377028    14.40270296
 Q    298 297 296     3.780633162190    99.92279923    97.55789849
 Q    374 298 297     2.872010727079   111.94489394   341.25724176
 Q    374 298 297     1.541372587071   133.72421994   325.74846761
 Q    144 143 135     4.473225652357   130.44240658   247.33123103
 Q    377 144 143     2.939906169187    68.44620540   153.11143071
 Q    377 144 143     1.585681799350    58.27051795   127.81928999
 Q    225 224 189     3.409790752403    96.74792884   129.98492994
 Q    380 225 224     2.890107387348   104.16687302   172.08421636
 Q    380 225 224     1.591975104080    79.77636391   182.84485243
 Q    277 276 275     3.810177158655   114.42750854   121.00235222
 Q    383 277 276     2.780274626473   153.41069128   195.17784929
 Q    383 277 276     1.518027718768   177.39619934   140.27791989
 Q    342 341 246     6.490157044640    83.04640974   270.16940616
 Q    386 342 341     3.027161961374    12.47307382    59.78680738
 Q    386 342 341     1.633602390667    16.52675311   168.46519560
 Q    329 131 108     4.674427726083   116.26763922   214.17698368
 Q    389 329 131     2.822785330990    82.44349960    58.84959079
 Q    390 389 329     1.546807504837    27.41252736   311.81953091
 Q    199 198 197     3.532120071455   101.04539256    95.01173639
 Q    392 199 198     2.883489260668   155.90776169   172.19484440
 Q    393 392 199     1.572111316178    24.56730740   186.10158193
 Q    163 161 152     3.813362456074   110.54529282   292.65285010
 Q    395 163 161     2.878655243421   136.05286007   170.09346645
 Q    396 395 163     1.581622880237    25.07450600   172.87572437
 Q    228 227 179     4.849716217368   168.25424298   241.14779679
 Q    398 228 229     2.793600749520    70.02059254     3.23387832
 Q    399 398 228     1.536499586644    27.80542293   305.21085954
 Q    101  19  17     3.808442862950    93.23893806   106.68877541
 Q    401 101  19     2.965485512906   123.53996426   193.84822297
 Q    402 401 101     1.582525761932    22.93210387   168.03202313
 Q     77  47   5     3.213979187484    99.95709911    59.44122038
 Q    404  77  47     2.987979126358   146.87690965   155.12910708
 Q    405 404  77     1.608599887618    24.00873490   191.25913109
 Q    188  54  53     4.558315576508    98.07041974   222.12867998
 Q    407 188  54     2.980380300534    75.97906097   287.55504047
 Q    407 188  54     1.599695308349    55.18514788   299.96023352
 Q    384 383 277     4.405494343916   160.10404324   344.89807149
 Q    410 384 383     2.914714961168    62.57983854    90.88189272
 Q    410 384 383     1.565738173269    43.89199354   111.31498886
 Q    269 125  85     4.275502767877    87.97434652   239.18574627
 Q    413 269 125     2.891404493774    72.99002761   191.65109731
 Q    413 269 125     1.586919953916    51.10405836   208.38283857
 Q     95  28  26     4.437035111415   155.73916040   199.88368763
 Q    416  95  28     3.001810780900    96.61414126    81.46730360
 Q    416  95  28     1.592087258443   117.21908366    76.36474325
 Q    349 347 192     3.954587759396    82.36787587   323.05640890
 Q    419 349 347     3.042517762194   142.63915332    64.90406795
 Q    419 349 347     1.637205327635   164.69064537    66.96886904
 Q    288 287 151     4.328009198589   123.84185460    28.53919261
 Q    422 288 287     2.936442271511    72.87895657   199.80988945
 Q    422 288 287     1.582638585926    54.04183468   181.64304628
 Q    205 204 203     3.812706877087    99.13190383   242.50950115
 Q    425 205 204     2.940695609536   148.92803104    42.39316042
 Q    426 425 205     1.569383138302    25.60886419   190.01972119
 Q    353 188 190     5.480238369760    79.54625584    74.65523382
 Q    428 353 188     2.965846753656    68.52048921   334.78065309
 Q    429 428 353     1.619110470173    25.01187600   194.67671879
 Q     83  22  20     3.507822428847   161.24820138    32.45269393
 Q    431  83  22     2.971800886381   154.95509923    51.63669055
 Q    432 431  83     1.614582716585    25.39558575   209.65595103
 Q    157 155 112     3.836190596556   110.02267134   200.33832668
 Q    434 157 155     2.897696465850   155.97235496    75.01815762
 Q    434 157 155     1.566878135686   161.45440848   139.41707845
 Q    359 129 128     3.764209233872    52.51809718   234.95985075
 Q    437 359 129     2.996095082213    59.45531064   267.51053073
 Q    438 437 359     1.617013819171    23.50427193    99.76950511
 Q    438 437 359     6.104868419890   146.99554104   246.25607455
 Q    440 438 437     2.954627753161   148.91878972   289.24216396
 Q    441 440 438     1.597908437857    23.65434471   252.19070573
 Q    234 233 207     5.309323374504   145.83489858   296.66472515
 Q    443 234 233     2.964762899360    45.55347494    32.86409968
 Q    444 443 234     1.620433273066    23.83240620   274.52881871
 Q     68  23   3     3.515347771170   171.25414459   166.55857113
 Q    446  68  69     2.832446701569   142.47737376   252.82264155
 Q    447 446  68     1.576761033380    26.14192793   174.21410927
 Q    317 286 284     3.794775230879    98.67659570   294.67620511
 Q    449 317 286     2.965485512906   133.40773707   357.98055753
 Q    450 449 317     1.528810633032    21.50208536   165.12268864
 Q    426 425 205     4.353307261386   120.15463267    96.71952951
 Q    452 426 425     2.840064119355   157.69375517   326.83428943
 Q    453 452 426     1.581622880237    27.34552467    28.49565387
 Q    211 209 210     3.770938911915    91.14549876   253.24097493
 Q    455 211 209     2.872756671612   163.19524093   237.54782822
 Q    456 455 211     1.579476467711    25.95078193   232.77039899
 Q    396 395 163     4.344315572282   168.17833593   329.63758112
 Q    458 396 397     2.817783812227    73.70181797   182.52580078
 Q    458 396 397     1.522490788616    54.17080580   162.99094767
 Q    153 152 146     4.007868118124   170.53205122   218.76377785
 Q    461 153 154     2.716674391364    87.73875440   146.19091122
 Q    462 461 153     1.510599366584    28.02847597    87.29656004
 Q    207 206 140     5.052676784923   111.29769908   299.53689856
 Q    464 207 206     3.066601083537    60.57709920    76.78972409
 Q    464 207 206     1.641888200743    43.33547502    92.99586461
 Q    209 124 123     6.946228168291   102.01460567   337.22901357
 Q    467 209 124     2.897203471679     7.21091950   140.09677454
 Q    467 209 124     1.579363417826    17.35056382   314.81162355
 Q    428 353 188     4.654484083882   109.00938517   176.35444294
 Q    470 428 353     2.848476166512    68.93555199   303.26605381
 Q    470 428 353     1.580380575665    52.63160494   278.92529568
 Q    238 236 206     3.951335556462    97.65056171   222.94675253
 Q    473 238 236     2.814423381207   141.30719834    46.90010545
 Q    473 238 236     1.533591639780   151.15072271    89.39479372
 Q    333 332 258     3.991439798542   129.63690988   286.84866657
 Q    476 333 332     2.679149187907    82.64017528   214.94413871
 Q    477 476 333     1.480513293361    28.85849109   308.82040734
 Q    248 212 116     4.202293759989   112.79721232   337.27866776
 Q    479 248 212     2.898990176666   164.60404642   139.90623538
 Q    479 248 212     1.599137125804   153.44607412   209.13802177
 Q    465 464 207     4.444674432655    94.58940805   157.51573390
 Q    482 465 464     3.031464714272    76.98996037   189.89099877
 Q    482 465 464     1.608488884624    70.76924574   166.71158517
 Q    336 335 337     4.262704462354   101.39850816   248.18736928
 Q    485 336 335     3.087433146494    92.83842948   219.71661913
 Q    485 336 335     1.643735889370    76.70536837   231.98746347
 Q    131 108 107     4.502230376745    58.67668156    77.45126904
 Q    488 131 108     2.681946838302    65.71751421   185.37036644
 Q    489 488 131     1.472895754354    29.28544959    60.80744452
 Q     38  29  14     4.264002771392   152.44702029   180.33015506
 Q    491  38  29     2.893688457073    93.44793300    52.34840886
 Q    491  38  29     1.584329981713   114.50336502    64.72310160
 Q    208 206 207     3.958919874086   100.14222697    95.47048219
 Q    494 208 206     3.184006286823   166.71066804   276.90618208
 Q    495 494 208     1.688214105421    21.46831495   109.00779821
 Q    141 140 123     4.437196074761   140.03035530   111.18326782
 Q    497 141 140     2.748431098090    79.55189382   210.46710683
 Q    497 141 140     1.560598037726    55.90497438   228.83735279
 Q    200 100  98     4.485662154083    88.46106715    72.11916624
 Q    500 200 100     2.580358586273    87.67657774     9.55774123
 Q    501 500 200     1.468768287602    32.00286820     4.79297850
 Q    492 491  38     3.893065164819   157.31656821   304.40752694
 Q    503 492 491     2.655451877737   118.01189260     3.24832408
 Q    504 503 492     1.497660121435    28.92903172    16.57768757
 Q    308 140 123     4.126921327411    62.12446825   194.48756614
 Q    506 308 140     2.788610916174   102.57441359   149.01664702
 Q    506 308 140     1.558766349257    75.88843609   150.46610859
 Q    313 312 311     3.992871031343    85.27580585   147.90300376
 Q    509 313 312     2.938812747841   107.00701078   345.25260971
 Q    509 313 312     1.613365791551   130.27645831   353.94298100
 Q    327 326  52     4.999209680668   170.43716633   155.20806472
 Q    512 327 328     3.143541105820    57.87127157   231.58933780
 Q    513 512 327     1.695706763051    22.64736680   331.35202453
 Q    357 356 345     4.966062215843   128.35423161   178.39726139
 Q    515 357 356     2.683743787809   133.47416144    62.33474757
 Q    515 357 356     1.496944621694   132.26961847   103.25634600
 Q    505 504 503     3.688162572731    97.12676576   209.93246465
 Q    518 505 504     2.768690634778   159.17105062   198.61642514
 Q    518 505 504     1.547615327665   173.56741305    27.64387583
 Q    448 447 446     3.787522231489   107.26733132   212.17019344
 Q    521 448 447     3.229276019133   139.61856218   313.52482351
 Q    522 521 448     1.674621520081    21.08014233   152.92424480
 Q    197 126 125     5.303131820123   107.01306646   248.30016238
 Q    524 197 126     2.883984599175    71.55432978    13.76946318
 Q    525 524 197     1.612037189246    27.69757572    43.23165502
 Q    107  30  29     3.889210643908    81.86573597    18.99964236
 Q    527 107  30     3.046681620022   152.22084745   348.12487079
 Q    528 527 107     1.634148800821    22.62430570   120.25045978
 Q    403 402 401     3.777798395612    97.38544030   162.10717899
 Q    530 403 402     3.107493602767   152.13045911   213.27720517
 Q    530 403 402     1.672594455415   163.51622183   268.42364024
 Q    435 434 157     4.313421499630   105.51097920    47.64741698
 Q    533 435 434     2.887573262183   117.13192839   307.51317859
 Q    533 435 434     1.548883912297   140.49964609   307.73463597
 Q    454 453 452     3.991439798542   125.42556440   159.49004175
 Q    536 454 453     2.910546351426   152.60337730   288.79187216
 Q    536 454 453     1.588943943909   169.83262994   351.11608107
 Q    510 509 313     6.129270710825   151.71177654   272.34005569
 Q    539 510 509     2.738016885114    79.41451792     7.93724200
 Q    540 539 510     1.542646305386    27.72372370    71.77077726
 Q    194  71  72     4.032916427407   115.53497861   219.77790580
 Q    542 194  71     3.116272418069    97.68951469   351.84962414
 Q    542 194  71     1.657904889819    78.05875108   344.26490642
 Q    247 246 245     3.866649357582   100.91321560   219.10189912
 Q    545 247 246     3.049024951231   161.32062546   184.71945421
 Q    546 545 247     1.638949355109    23.05397449   131.98061802
 Q    547 546 545     4.347273796136    87.12422912    81.76027258
 Q    548 547 546     2.931451940942   145.26810551   232.74196189
 Q    548 547 546     1.565396022664   133.05136022   198.19914882
 Q    316 314 134     3.416800439639    89.18306171    53.99257248
 Q    551 316 314     2.883427337372   156.52879257   220.39663634
 Q    552 551 316     1.558537236836    25.54636824   176.00317661
 Q    475 473 238     4.192978240438   129.85686306   147.47421662
 Q    554 475 473     2.952935180145   107.30245945   116.10642645
 Q    555 554 475     1.615909225955    24.28141849   181.08768668
 Q    526 525 524     4.119169525720   124.55572464   158.57966280
 Q    557 526 525     2.786945653070   127.71406040   339.83771440
 Q    558 557 526     1.563455754893    27.78280456   213.10869620
 Q    515 357 356     4.353348276731    68.74570162   291.00310874
 Q    560 515 357     2.771913266214    70.68656417    56.67622145
 Q    560 515 357     1.539054034935    56.21186266    32.56975522
 Q    126 125  85     4.177021510475   153.85046730   346.62811909
 Q    563 126 125     2.975583676679    68.19369284   159.95375353
 Q    564 563 126     1.595000503805    23.43522689   287.73638755
 Q    332 258 257     3.731144496666   142.39830751   141.84937140
 Q    566 332 258     2.901452791939   107.15957146   209.11857323
 Q    567 566 332     1.579363417826    25.51162268   323.34900653
 Q     59  38  29     4.060317479992    84.85092026    82.46790871
 Q    569  59  38     2.911221090049    99.94397122    94.47563136
 Q    569  59  38     1.617676213062   125.51185860    86.89999735
 Q    121 120 119     4.332297623389   100.69954166   153.11538757
 Q    572 121 120     3.027515842949   161.21302632    37.30989471
 Q    572 121 120     1.619551524518   140.41400837    32.82661269
 Q    274 273 272     4.269861185390    89.91109092   207.03816129
 Q    575 274 273     3.007515617083   129.97532140   273.12481469
 Q    576 575 274     1.641344367069    24.96182536   220.74249523
 Q    241 240 239     5.512982489306   115.44571849   118.70526430
 Q    578 241 240     2.756345495807   145.73025869   335.78247921
 Q    578 241 240     1.545075033689   159.04387879   278.42552650
 Q    373 372 371     3.735592343686   103.93853291   221.57838659
 Q    581 373 372     2.768561651496   137.87498156   348.28488042
 Q    582 581 373     1.547615327665    26.81595296   190.48203612
 Q    338 180 179     3.527162565510   135.65465338    96.31240999
 Q    584 338 180     2.992517226766    81.49185312   258.13722479
 Q    584 338 180     1.600476436864    65.95513684   276.07418385
 Q    235 234 233     3.699135890345   112.57238173   226.69851526
 Q    587 235 234     2.787906503177   117.50269470    85.92538891
 Q    587 235 234     1.538241716067   142.99685622    69.59532299
 Q    511 509 313     4.034775505882   112.53129663   100.27617736
 Q    590 511 509     2.904097774310   144.69964648   151.23394262
 Q    590 511 509     1.594664631726   159.45143893   107.30943024
 Q    430 429 428     3.759367805201    96.90773308   224.30187875
 Q    593 430 429     3.060481338696   158.50600870   249.27508849
 Q    593 430 429     1.653159380790   176.05156904   359.29172699
 Q    388 386 342     3.931992905663    91.33479507   109.38361449
 Q    596 388 386     2.776482975984   125.78901121    26.09668659
 Q    596 388 386     1.542067472937   137.83868404   354.12352333
 Q    310 309 308     3.725445420772   114.30644202   177.15904333
 Q    599 310 309     2.707325364204   129.47325561   315.42398268
 Q    600 599 310     1.487971845822    27.23632487   163.13604602
 Q     32  23   3     3.120108959345   129.18106925    72.24647922
 Q    602  32  23     2.981398588930   131.33683201   167.10337440
 Q    603 602  32     1.611040018478    24.42962188   149.04918054
 Q    327 326  52     4.207389407171   107.02298396   301.60404207
 Q    605 327 326     2.773330037718   123.93727380   237.05168913
 Q    606 605 327     1.529277730700    27.47518232   200.83944911
 Q    257 220 218     4.227752812477    85.15005431   140.39339544
 Q    608 257 220     3.007337504760   149.57266436   354.44733956
 Q    609 608 257     1.628895697057    22.87251105   100.67093228
 Q    132 131 108     3.895266035698   102.16407396   129.17963354
 Q    611 132 131     2.958915294540    91.48779652   124.21806387
 Q    611 132 131     1.593320435394   104.91742196   145.60235639
 Q    137 133 131     4.491827742236   134.08005820   342.45611817
 Q    614 137 133     2.906064570912   125.31383153   353.41444447
 Q    615 614 137     1.529978109821    23.64972618   239.88991302
 Q    418 416  95     3.491905062950    94.40605977   272.77823485
 Q    617 418 416     2.792066365983   154.86732073    17.07756560
 Q    618 617 418     1.567561715215    28.53798177   164.70100529
 Q    486 485 336     5.181124556340    95.21691113   288.61664214
 Q    620 486 485     2.917409122877    93.30468180   350.15123572
 Q    620 486 485     1.585681799350   117.10756613   356.26351206
 Q    291 290 292     4.325904667498    74.73895429    98.33127597
 Q    623 291 290     2.890539820831   132.64440339   128.29687263
 Q    623 291 290     1.591975104080   108.66875526   139.06611997
 Q    594 593 430     4.695123362420   103.11454649   284.42219957
 Q    626 594 593     3.083729660485   123.20785205    20.14409407
 Q    626 594 593     1.632837109264   126.24585849   351.62805074
 Q    472 470 428     3.974269729296   106.45815568   249.99251169
 Q    629 472 470     3.012083562325   157.92792760   298.29162358
 Q    630 629 472     1.649483045614    24.12172614   262.12226770
 Q    334 332 258     3.700390669089   114.61853022   115.39173826
 Q    632 334 332     2.921078975209   135.21141142    42.84660051
 Q    633 632 334     1.569724419841    23.33335677   190.69667300
 Q    476 333 332     4.313545682258   127.52943089     8.18319594
 Q    635 476 333     2.955896546897    71.84701735    52.82308104
 Q    635 476 333     1.556244257462    62.41064291    31.78309588
 Q    293 290  80     3.989247228183   125.00026089   339.36326928
 Q    638 293 290     2.882931903118    75.84074123   285.82266275
 Q    638 293 290     1.596119566949    56.28857504   267.59510436

---------------------
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
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
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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
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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
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Atom 497Q    basis set group =>   4
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Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4

-------------------------
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
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4

-------------------------------------
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 final011.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    640
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 (  3.1 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    285800
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    338542
          la=0 lb=0:  75688 shell pairs
          la=1 lb=0:  82414 shell pairs
          la=1 lb=1:  22480 shell pairs
          la=2 lb=0:  42597 shell pairs
          la=2 lb=1:  24177 shell pairs
          la=2 lb=2:   6285 shell pairs
          la=3 lb=0:  16511 shell pairs
          la=3 lb=1:   9659 shell pairs
          la=3 lb=2:   4970 shell pairs
          la=3 lb=3:   1019 shell pairs

Calculating one electron integrals          ... done (  1.6 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6106.517804000098 Eh

SHARK setup successfully completed in   9.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 402.1 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2676
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final011.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            ....   6106.5178040001 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                        ... 1.763e-06
Time for diagonalization                   ...    1.214 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.488 sec
Total time needed                          ...    2.753 sec

Time for model grid setup =    2.291 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 (   3.0 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    369.971091516
     EX              =   -321.036862625
     EC              =    -12.629774549
     EX+EC           =   -333.666637173
Transforming the Hamiltonian                       ... done (   0.8 sec)
Diagonalizing the Hamiltonian                      ... done (   1.5 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.9 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                  ...   476029
Total number of batches                      ...     7640
Average number of points per batch           ...       62
Average number of grid points per atom       ...      744
Time for grid setup =    7.917 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                  ...    60420
Total number of batches                      ...     1185
Average number of points per batch           ...       50
Average number of grid points per atom       ...       94
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                  ...   131541
Total number of batches                      ...     2252
Average number of points per batch           ...       58
Average number of grid points per atom       ...      206
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                  ...   281015
Total number of batches                      ...     4580
Average number of points per batch           ...       61
Average number of grid points per atom       ...      439
UseSFitting                                  ... on

Time for X-Grid setup             =   15.171 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.218 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2922.5281057693   0.000000000000 2.46248855  0.00220110  0.3974253 0.7000
  1  -2924.2272012803  -1.699095511006 1.79555014  0.00163424  0.1540432 0.7000
                               ***Turning on DIIS***
  2  -2924.7637586881  -0.536557407837 1.05173709  0.00108525  0.0389076 0.0000
  3  -2925.7386911287  -0.974932440550 1.53809424  0.00144146  0.0933744 0.0000
  4  -2925.9203764926  -0.181685363903 0.37819645  0.00035508  0.0188208 0.0000
  5  -2925.9265765049  -0.006200012347 0.12202969  0.00011086  0.0049527 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  -2925.92697658  -0.0004000712  0.000183  0.000183  0.010672  0.000016
               *** Restarting incremental Fock matrix formation ***
  7  -2925.92710633  -0.0001297576  0.000084  0.000273  0.022511  0.000045
  8  -2925.92710962  -0.0000032825  0.000074  0.000079  0.008436  0.000013
  9  -2925.92711567  -0.0000060514  0.000016  0.000039  0.007179  0.000011
 10  -2925.92711577  -0.0000001023  0.000014  0.000016  0.006494  0.000007
 11  -2925.92711587  -0.0000001029  0.000003  0.000011  0.007087  0.000006
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.240896565 Eh
New exchange energy                            =    -65.240925103 Eh
Exchange energy change after final integration =     -0.000028538 Eh
Total energy after final integration           =  -2925.927144471 Eh
Final COS-X integration done in                =   114.489 sec

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

Total Energy       :        -2925.92714447 Eh          -79618.52533 eV

Components:
Nuclear Repulsion  :         6106.51780400 Eh          166166.79720 eV
Electronic Energy  :        -9032.44494847 Eh         -245785.32253 eV
One Electron Energy:       -16317.56691751 Eh         -444023.56955 eV
Two Electron Energy:         7285.12196904 Eh          198238.24702 eV
Max COSX asymmetry :            0.00001296 Eh               0.00035 eV

Virial components:
Potential Energy   :        -5665.09601904 Eh         -154155.09977 eV
Kinetic Energy     :         2739.16887457 Eh           74536.57444 eV
Virial Ratio       :            2.06818063


DFT components:
N(Alpha)           :      185.000093643850 electrons
N(Beta)            :      185.000093643850 electrons
N(Total)           :      370.000187287701 electrons
E(X)               :     -259.868657297874 Eh       
E(C)               :      -14.990044748896 Eh       
E(XC)              :     -274.858702046769 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -5.9449e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    7.7716e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0433e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5781e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5937e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final011.orca.gbw) ****
             **** DENSITY final011.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final011.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final011.orca.gbw) ****
             **** DENSITY final011.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.171352      -521.6790 
   1   2.0000     -19.170785      -521.6636 
   2   2.0000     -19.159020      -521.3434 
   3   2.0000     -19.158767      -521.3366 
   4   2.0000     -19.158039      -521.3167 
   5   2.0000     -19.154284      -521.2146 
   6   2.0000     -19.152364      -521.1623 
   7   2.0000     -19.148328      -521.0525 
   8   2.0000     -19.148263      -521.0507 
   9   2.0000     -19.144352      -520.9443 
  10   2.0000     -19.144205      -520.9403 
  11   2.0000     -19.144007      -520.9349 
  12   2.0000     -19.143737      -520.9276 
  13   2.0000     -19.143335      -520.9166 
  14   2.0000     -19.143052      -520.9089 
  15   2.0000     -19.142924      -520.9054 
  16   2.0000     -19.140487      -520.8391 
  17   2.0000     -19.140128      -520.8293 
  18   2.0000     -19.140087      -520.8283 
  19   2.0000     -19.137616      -520.7610 
  20   2.0000     -19.136916      -520.7420 
  21   2.0000     -19.136210      -520.7228 
  22   2.0000     -19.134559      -520.6778 
  23   2.0000     -19.130821      -520.5761 
  24   2.0000     -19.130818      -520.5760 
  25   2.0000     -19.129132      -520.5302 
  26   2.0000     -19.128828      -520.5219 
  27   2.0000     -19.128605      -520.5158 
  28   2.0000     -19.128254      -520.5063 
  29   2.0000     -19.125459      -520.4302 
  30   2.0000     -19.121973      -520.3353 
  31   2.0000     -19.119484      -520.2676 
  32   2.0000     -19.104935      -519.8717 
  33   2.0000     -19.091185      -519.4976 
  34   2.0000     -10.238554      -278.6052 
  35   2.0000     -10.228407      -278.3291 
  36   2.0000     -10.171634      -276.7842 
  37   2.0000     -10.170280      -276.7474 
  38   2.0000      -1.058077       -28.7917 
  39   2.0000      -1.053651       -28.6713 
  40   2.0000      -1.051182       -28.6041 
  41   2.0000      -1.048910       -28.5423 
  42   2.0000      -1.045949       -28.4617 
  43   2.0000      -1.039472       -28.2855 
  44   2.0000      -1.037157       -28.2225 
  45   2.0000      -1.033279       -28.1169 
  46   2.0000      -1.030222       -28.0338 
  47   2.0000      -1.028343       -27.9826 
  48   2.0000      -1.025733       -27.9116 
  49   2.0000      -1.023935       -27.8627 
  50   2.0000      -1.022887       -27.8342 
  51   2.0000      -1.022076       -27.8121 
  52   2.0000      -1.021674       -27.8012 
  53   2.0000      -1.020857       -27.7789 
  54   2.0000      -1.019778       -27.7496 
  55   2.0000      -1.018799       -27.7229 
  56   2.0000      -1.017846       -27.6970 
  57   2.0000      -1.017176       -27.6788 
  58   2.0000      -1.015665       -27.6376 
  59   2.0000      -1.014520       -27.6065 
  60   2.0000      -1.013474       -27.5780 
  61   2.0000      -1.013002       -27.5652 
  62   2.0000      -1.012264       -27.5451 
  63   2.0000      -1.010389       -27.4941 
  64   2.0000      -1.009116       -27.4594 
  65   2.0000      -1.007153       -27.4060 
  66   2.0000      -1.001227       -27.2448 
  67   2.0000      -1.000005       -27.2115 
  68   2.0000      -0.997881       -27.1537 
  69   2.0000      -0.991794       -26.9881 
  70   2.0000      -0.986088       -26.8328 
  71   2.0000      -0.975935       -26.5566 
  72   2.0000      -0.802862       -21.8470 
  73   2.0000      -0.720964       -19.6184 
  74   2.0000      -0.639597       -17.4043 
  75   2.0000      -0.592542       -16.1239 
  76   2.0000      -0.580185       -15.7876 
  77   2.0000      -0.576052       -15.6752 
  78   2.0000      -0.566378       -15.4119 
  79   2.0000      -0.559534       -15.2257 
  80   2.0000      -0.557408       -15.1678 
  81   2.0000      -0.556878       -15.1534 
  82   2.0000      -0.556154       -15.1337 
  83   2.0000      -0.552288       -15.0285 
  84   2.0000      -0.550643       -14.9838 
  85   2.0000      -0.549167       -14.9436 
  86   2.0000      -0.547779       -14.9058 
  87   2.0000      -0.547415       -14.8959 
  88   2.0000      -0.545226       -14.8363 
  89   2.0000      -0.544268       -14.8103 
  90   2.0000      -0.543924       -14.8009 
  91   2.0000      -0.541923       -14.7465 
  92   2.0000      -0.541020       -14.7219 
  93   2.0000      -0.539824       -14.6894 
  94   2.0000      -0.538203       -14.6453 
  95   2.0000      -0.537822       -14.6349 
  96   2.0000      -0.535024       -14.5587 
  97   2.0000      -0.533762       -14.5244 
  98   2.0000      -0.529900       -14.4193 
  99   2.0000      -0.528464       -14.3802 
 100   2.0000      -0.528022       -14.3682 
 101   2.0000      -0.525899       -14.3104 
 102   2.0000      -0.525046       -14.2872 
 103   2.0000      -0.523644       -14.2491 
 104   2.0000      -0.520991       -14.1769 
 105   2.0000      -0.519691       -14.1415 
 106   2.0000      -0.518745       -14.1158 
 107   2.0000      -0.513305       -13.9677 
 108   2.0000      -0.510306       -13.8861 
 109   2.0000      -0.500408       -13.6168 
 110   2.0000      -0.473562       -12.8863 
 111   2.0000      -0.467687       -12.7264 
 112   2.0000      -0.449778       -12.2391 
 113   2.0000      -0.449100       -12.2206 
 114   2.0000      -0.446597       -12.1525 
 115   2.0000      -0.443809       -12.0767 
 116   2.0000      -0.439926       -11.9710 
 117   2.0000      -0.438385       -11.9291 
 118   2.0000      -0.433504       -11.7962 
 119   2.0000      -0.432483       -11.7685 
 120   2.0000      -0.427637       -11.6366 
 121   2.0000      -0.425862       -11.5883 
 122   2.0000      -0.421825       -11.4784 
 123   2.0000      -0.421224       -11.4621 
 124   2.0000      -0.418473       -11.3872 
 125   2.0000      -0.417801       -11.3689 
 126   2.0000      -0.416070       -11.3218 
 127   2.0000      -0.415342       -11.3020 
 128   2.0000      -0.412867       -11.2347 
 129   2.0000      -0.406918       -11.0728 
 130   2.0000      -0.405259       -11.0277 
 131   2.0000      -0.404823       -11.0158 
 132   2.0000      -0.402981       -10.9657 
 133   2.0000      -0.400912       -10.9094 
 134   2.0000      -0.399913       -10.8822 
 135   2.0000      -0.397934       -10.8283 
 136   2.0000      -0.395610       -10.7651 
 137   2.0000      -0.394824       -10.7437 
 138   2.0000      -0.393397       -10.7049 
 139   2.0000      -0.391160       -10.6440 
 140   2.0000      -0.389636       -10.6025 
 141   2.0000      -0.387599       -10.5471 
 142   2.0000      -0.387169       -10.5354 
 143   2.0000      -0.381100       -10.3703 
 144   2.0000      -0.372280       -10.1302 
 145   2.0000      -0.367958       -10.0127 
 146   2.0000      -0.364046        -9.9062 
 147   2.0000      -0.360441        -9.8081 
 148   2.0000      -0.357181        -9.7194 
 149   2.0000      -0.354229        -9.6390 
 150   2.0000      -0.353434        -9.6174 
 151   2.0000      -0.352974        -9.6049 
 152   2.0000      -0.351447        -9.5634 
 153   2.0000      -0.349658        -9.5147 
 154   2.0000      -0.349398        -9.5076 
 155   2.0000      -0.346949        -9.4410 
 156   2.0000      -0.346028        -9.4159 
 157   2.0000      -0.343971        -9.3599 
 158   2.0000      -0.340878        -9.2758 
 159   2.0000      -0.340718        -9.2714 
 160   2.0000      -0.339261        -9.2318 
 161   2.0000      -0.337683        -9.1888 
 162   2.0000      -0.336870        -9.1667 
 163   2.0000      -0.335881        -9.1398 
 164   2.0000      -0.335319        -9.1245 
 165   2.0000      -0.332431        -9.0459 
 166   2.0000      -0.331504        -9.0207 
 167   2.0000      -0.329569        -8.9680 
 168   2.0000      -0.329472        -8.9654 
 169   2.0000      -0.329136        -8.9562 
 170   2.0000      -0.328488        -8.9386 
 171   2.0000      -0.325713        -8.8631 
 172   2.0000      -0.322446        -8.7742 
 173   2.0000      -0.321933        -8.7602 
 174   2.0000      -0.319456        -8.6928 
 175   2.0000      -0.317333        -8.6351 
 176   2.0000      -0.316768        -8.6197 
 177   2.0000      -0.315593        -8.5877 
 178   2.0000      -0.313520        -8.5313 
 179   2.0000      -0.311046        -8.4640 
 180   2.0000      -0.309281        -8.4160 
 181   2.0000      -0.297744        -8.1020 
 182   2.0000      -0.295199        -8.0328 
 183   2.0000      -0.288078        -7.8390 
 184   2.0000      -0.282502        -7.6873 
 185   0.0000      -0.033357        -0.9077 
 186   0.0000      -0.023699        -0.6449 
 187   0.0000      -0.017866        -0.4861 
 188   0.0000      -0.011463        -0.3119 
 189   0.0000      -0.006365        -0.1732 
 190   0.0000      -0.000687        -0.0187 
 191   0.0000       0.004771         0.1298 
 192   0.0000       0.010392         0.2828 
 193   0.0000       0.012356         0.3362 
 194   0.0000       0.018631         0.5070 
 195   0.0000       0.026433         0.7193 
 196   0.0000       0.028965         0.7882 
 197   0.0000       0.032846         0.8938 
 198   0.0000       0.035322         0.9612 
 199   0.0000       0.035814         0.9746 
 200   0.0000       0.038853         1.0573 
 201   0.0000       0.044308         1.2057 
 202   0.0000       0.047076         1.2810 
 203   0.0000       0.051688         1.4065 
 204   0.0000       0.053528         1.4566 
 205   0.0000       0.057731         1.5710 
 206   0.0000       0.060374         1.6429 
 207   0.0000       0.062051         1.6885 
 208   0.0000       0.064045         1.7427 
 209   0.0000       0.066532         1.8104 
 210   0.0000       0.068463         1.8630 
 211   0.0000       0.069688         1.8963 
 212   0.0000       0.071906         1.9566 
 213   0.0000       0.075761         2.0616 
 214   0.0000       0.077876         2.1191 
 215   0.0000       0.081066         2.2059 
 216   0.0000       0.081849         2.2272 
 217   0.0000       0.086776         2.3613 
 218   0.0000       0.088180         2.3995 
 219   0.0000       0.090440         2.4610 
 220   0.0000       0.090963         2.4752 
 221   0.0000       0.092065         2.5052 
 222   0.0000       0.094610         2.5745 
 223   0.0000       0.098317         2.6753 
 224   0.0000       0.100573         2.7367 
 225   0.0000       0.101164         2.7528 
 226   0.0000       0.102874         2.7993 
 227   0.0000       0.104005         2.8301 
 228   0.0000       0.106165         2.8889 
 229   0.0000       0.108305         2.9471 
 230   0.0000       0.110111         2.9963 
 231   0.0000       0.110823         3.0156 
 232   0.0000       0.111823         3.0429 
 233   0.0000       0.113609         3.0915 
 234   0.0000       0.115688         3.1480 
 235   0.0000       0.115910         3.1541 
 236   0.0000       0.117989         3.2106 
 237   0.0000       0.119902         3.2627 
 238   0.0000       0.121166         3.2971 
 239   0.0000       0.124241         3.3808 
 240   0.0000       0.124572         3.3898 
 241   0.0000       0.126739         3.4487 
 242   0.0000       0.128025         3.4837 
 243   0.0000       0.128587         3.4990 
 244   0.0000       0.131121         3.5680 
 245   0.0000       0.133143         3.6230 
 246   0.0000       0.133800         3.6409 
 247   0.0000       0.134652         3.6641 
 248   0.0000       0.136467         3.7134 
 249   0.0000       0.138345         3.7646 
 250   0.0000       0.140281         3.8172 
 251   0.0000       0.140983         3.8363 
 252   0.0000       0.142538         3.8786 
 253   0.0000       0.143505         3.9050 
 254   0.0000       0.144353         3.9281 
 255   0.0000       0.145216         3.9515 
 256   0.0000       0.146634         3.9901 
 257   0.0000       0.149045         4.0557 
 258   0.0000       0.149878         4.0784 
 259   0.0000       0.151432         4.1207 
 260   0.0000       0.152449         4.1483 
 261   0.0000       0.154012         4.1909 
 262   0.0000       0.155375         4.2280 
 263   0.0000       0.156340         4.2542 
 264   0.0000       0.158386         4.3099 
 265   0.0000       0.159012         4.3269 
 266   0.0000       0.159408         4.3377 
 267   0.0000       0.162688         4.4270 
 268   0.0000       0.162953         4.4342 
 269   0.0000       0.165016         4.4903 
 270   0.0000       0.166561         4.5323 
 271   0.0000       0.167051         4.5457 
 272   0.0000       0.168495         4.5850 
 273   0.0000       0.169533         4.6132 
 274   0.0000       0.171342         4.6624 
 275   0.0000       0.172396         4.6911 
 276   0.0000       0.173460         4.7201 
 277   0.0000       0.174383         4.7452 
 278   0.0000       0.176672         4.8075 
 279   0.0000       0.177445         4.8285 
 280   0.0000       0.178740         4.8638 
 281   0.0000       0.179757         4.8914 
 282   0.0000       0.180540         4.9127 
 283   0.0000       0.181918         4.9502 
 284   0.0000       0.182779         4.9737 
 285   0.0000       0.185779         5.0553 
 286   0.0000       0.187656         5.1064 
 287   0.0000       0.190141         5.1740 
 288   0.0000       0.191469         5.2101 
 289   0.0000       0.191908         5.2221 
 290   0.0000       0.192879         5.2485 
 291   0.0000       0.194183         5.2840 
 292   0.0000       0.195520         5.3204 
 293   0.0000       0.195951         5.3321 
 294   0.0000       0.198272         5.3953 
 295   0.0000       0.198471         5.4007 
 296   0.0000       0.200852         5.4654 
 297   0.0000       0.201127         5.4729 
 298   0.0000       0.201872         5.4932 
 299   0.0000       0.203313         5.5324 
 300   0.0000       0.204094         5.5537 
 301   0.0000       0.206024         5.6062 
 302   0.0000       0.207542         5.6475 
 303   0.0000       0.208865         5.6835 
 304   0.0000       0.210741         5.7345 
 305   0.0000       0.211372         5.7517 
 306   0.0000       0.212879         5.7927 
 307   0.0000       0.215378         5.8607 
 308   0.0000       0.216592         5.8938 
 309   0.0000       0.218335         5.9412 
 310   0.0000       0.218850         5.9552 
 311   0.0000       0.220030         5.9873 
 312   0.0000       0.221459         6.0262 
 313   0.0000       0.222089         6.0433 
 314   0.0000       0.224241         6.1019 
 315   0.0000       0.225169         6.1272 
 316   0.0000       0.226765         6.1706 
 317   0.0000       0.228467         6.2169 
 318   0.0000       0.229749         6.2518 
 319   0.0000       0.230668         6.2768 
 320   0.0000       0.231940         6.3114 
 321   0.0000       0.233764         6.3610 
 322   0.0000       0.234342         6.3768 
 323   0.0000       0.235255         6.4016 
 324   0.0000       0.238176         6.4811 
 325   0.0000       0.239589         6.5195 
 326   0.0000       0.241239         6.5645 
 327   0.0000       0.242663         6.6032 
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 1007   0.0000       1.626566        44.2611 
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 1218   0.0000       2.101762        57.1918 
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 1659   0.0000       3.647346        99.2493 
 1660   0.0000       3.649726        99.3141 
 1661   0.0000       3.650931        99.3469 
 1662   0.0000       3.655390        99.4682 
 1663   0.0000       3.656152        99.4890 
 1664   0.0000       3.660839        99.6165 
 1665   0.0000       3.662838        99.6709 
 1666   0.0000       3.667125        99.7875 
 1667   0.0000       3.668595        99.8275 
 1668   0.0000       3.672781        99.9415 
 1669   0.0000       3.674259        99.9817 
 1670   0.0000       3.678759       100.1041 
 1671   0.0000       3.680803       100.1597 
 1672   0.0000       3.681553       100.1802 
 1673   0.0000       3.684237       100.2532 
 1674   0.0000       3.685967       100.3003 
 1675   0.0000       3.689315       100.3914 
 1676   0.0000       3.695622       100.5630 
 1677   0.0000       3.696382       100.5837 
 1678   0.0000       3.697930       100.6258 
 1679   0.0000       3.700626       100.6991 
 1680   0.0000       3.701280       100.7170 
 1681   0.0000       3.702669       100.7548 
 1682   0.0000       3.705906       100.8428 
 1683   0.0000       3.708832       100.9224 
 1684   0.0000       3.715733       101.1102 
 1685   0.0000       3.718601       101.1883 
 1686   0.0000       3.721024       101.2542 
 1687   0.0000       3.723089       101.3104 
 1688   0.0000       3.729922       101.4963 
 1689   0.0000       3.732156       101.5571 
 1690   0.0000       3.735644       101.6520 
 1691   0.0000       3.739201       101.7488 
 1692   0.0000       3.742079       101.8272 
 1693   0.0000       3.745363       101.9165 
 1694   0.0000       3.746708       101.9531 
 1695   0.0000       3.749463       102.0281 
 1696   0.0000       3.753031       102.1252 
 1697   0.0000       3.755036       102.1797 
 1698   0.0000       3.758066       102.2622 
 1699   0.0000       3.759714       102.3070 
 1700   0.0000       3.761000       102.3420 
 1701   0.0000       3.764204       102.4292 
 1702   0.0000       3.764534       102.4382 
 1703   0.0000       3.768062       102.5342 
 1704   0.0000       3.768581       102.5483 
 1705   0.0000       3.771019       102.6146 
 1706   0.0000       3.779622       102.8488 
 1707   0.0000       3.781093       102.8888 
 1708   0.0000       3.783849       102.9638 
 1709   0.0000       3.788632       103.0939 
 1710   0.0000       3.790043       103.1323 
 1711   0.0000       3.792217       103.1915 
 1712   0.0000       3.793728       103.2326 
 1713   0.0000       3.794650       103.2577 
 1714   0.0000       3.797762       103.3424 
 1715   0.0000       3.800755       103.4238 
 1716   0.0000       3.803459       103.4974 
 1717   0.0000       3.806202       103.5720 
 1718   0.0000       3.809965       103.6744 
 1719   0.0000       3.812822       103.7522 
 1720   0.0000       3.816651       103.8564 
 1721   0.0000       3.819189       103.9254 
 1722   0.0000       3.822465       104.0146 
 1723   0.0000       3.826190       104.1159 
 1724   0.0000       3.828391       104.1758 
 1725   0.0000       3.829867       104.2160 
 1726   0.0000       3.833290       104.3091 
 1727   0.0000       3.833741       104.3214 
 1728   0.0000       3.836865       104.4064 
 1729   0.0000       3.839908       104.4892 
 1730   0.0000       3.845637       104.6451 
 1731   0.0000       3.846332       104.6640 
 1732   0.0000       3.850967       104.7901 
 1733   0.0000       3.853371       104.8556 
 1734   0.0000       3.857025       104.9550 
 1735   0.0000       3.858956       105.0075 
 1736   0.0000       3.860683       105.0545 
 1737   0.0000       3.863523       105.1318 
 1738   0.0000       3.865110       105.1750 
 1739   0.0000       3.866109       105.2022 
 1740   0.0000       3.868439       105.2656 
 1741   0.0000       3.870113       105.3111 
 1742   0.0000       3.874250       105.4237 
 1743   0.0000       3.876173       105.4760 
 1744   0.0000       3.877501       105.5122 
 1745   0.0000       3.878262       105.5329 
 1746   0.0000       3.884040       105.6901 
 1747   0.0000       3.886263       105.7506 
 1748   0.0000       3.887923       105.7958 
 1749   0.0000       3.891593       105.8956 
 1750   0.0000       3.893819       105.9562 
 1751   0.0000       3.895415       105.9996 
 1752   0.0000       3.898543       106.0847 
 1753   0.0000       3.899505       106.1109 
 1754   0.0000       3.901861       106.1750 
 1755   0.0000       3.904111       106.2363 
 1756   0.0000       3.905167       106.2650 
 1757   0.0000       3.909577       106.3850 
 1758   0.0000       3.911302       106.4319 
 1759   0.0000       3.912673       106.4692 
 1760   0.0000       3.913548       106.4930 
 1761   0.0000       3.914663       106.5234 
 1762   0.0000       3.917076       106.5891 
 1763   0.0000       3.918540       106.6289 
 1764   0.0000       3.920704       106.6878 
 1765   0.0000       3.924060       106.7791 
 1766   0.0000       3.925963       106.8309 
 1767   0.0000       3.926158       106.8362 
 1768   0.0000       3.928919       106.9113 
 1769   0.0000       3.930195       106.9460 
 1770   0.0000       3.932564       107.0105 
 1771   0.0000       3.933632       107.0396 
 1772   0.0000       3.936439       107.1160 
 1773   0.0000       3.938292       107.1664 
 1774   0.0000       3.940612       107.2295 
 1775   0.0000       3.941708       107.2593 
 1776   0.0000       3.944106       107.3246 
 1777   0.0000       3.945433       107.3607 
 1778   0.0000       3.946439       107.3881 
 1779   0.0000       3.947129       107.4069 
 1780   0.0000       3.950818       107.5072 
 1781   0.0000       3.952337       107.5486 
 1782   0.0000       3.954140       107.5976 
 1783   0.0000       3.956204       107.6538 
 1784   0.0000       3.958371       107.7127 
 1785   0.0000       3.959882       107.7539 
 1786   0.0000       3.961523       107.7985 
 1787   0.0000       3.963916       107.8636 
 1788   0.0000       3.968022       107.9754 
 1789   0.0000       3.971974       108.0829 
 1790   0.0000       3.973740       108.1310 
 1791   0.0000       3.975854       108.1885 
 1792   0.0000       3.977471       108.2325 
 1793   0.0000       3.980923       108.3264 
 1794   0.0000       3.983053       108.3844 
 1795   0.0000       3.985066       108.4392 
 1796   0.0000       3.986930       108.4899 
 1797   0.0000       3.989282       108.5539 
 1798   0.0000       3.992014       108.6282 
 1799   0.0000       3.992301       108.6360 
 1800   0.0000       3.995287       108.7173 
 1801   0.0000       3.995322       108.7182 
 1802   0.0000       3.997967       108.7902 
 1803   0.0000       3.999977       108.8449 
 1804   0.0000       4.001083       108.8750 
 1805   0.0000       4.002120       108.9032 
 1806   0.0000       4.003132       108.9308 
 1807   0.0000       4.007594       109.0522 
 1808   0.0000       4.009822       109.1128 
 1809   0.0000       4.011990       109.1718 
 1810   0.0000       4.012572       109.1876 
 1811   0.0000       4.013944       109.2250 
 1812   0.0000       4.014892       109.2508 
 1813   0.0000       4.017353       109.3177 
 1814   0.0000       4.019314       109.3711 
 1815   0.0000       4.020936       109.4152 
 1816   0.0000       4.021486       109.4302 
 1817   0.0000       4.024823       109.5210 
 1818   0.0000       4.027153       109.5844 
 1819   0.0000       4.029710       109.6540 
 1820   0.0000       4.031344       109.6984 
 1821   0.0000       4.032173       109.7210 
 1822   0.0000       4.036147       109.8291 
 1823   0.0000       4.037905       109.8770 
 1824   0.0000       4.039269       109.9141 
 1825   0.0000       4.040469       109.9468 
 1826   0.0000       4.041112       109.9642 
 1827   0.0000       4.043453       110.0280 
 1828   0.0000       4.044740       110.0630 
 1829   0.0000       4.047658       110.1424 
 1830   0.0000       4.049584       110.1948 
 1831   0.0000       4.051666       110.2514 
 1832   0.0000       4.052871       110.2842 
 1833   0.0000       4.054507       110.3287 
 1834   0.0000       4.055243       110.3488 
 1835   0.0000       4.058205       110.4294 
 1836   0.0000       4.061730       110.5253 
 1837   0.0000       4.063772       110.5808 
 1838   0.0000       4.066253       110.6484 
 1839   0.0000       4.066776       110.6626 
 1840   0.0000       4.070560       110.7656 
 1841   0.0000       4.071215       110.7834 
 1842   0.0000       4.073280       110.8396 
 1843   0.0000       4.074211       110.8649 
 1844   0.0000       4.075064       110.8881 
 1845   0.0000       4.077859       110.9642 
 1846   0.0000       4.079890       111.0194 
 1847   0.0000       4.080964       111.0487 
 1848   0.0000       4.083682       111.1226 
 1849   0.0000       4.085149       111.1625 
 1850   0.0000       4.087729       111.2328 
 1851   0.0000       4.089236       111.2738 
 1852   0.0000       4.090213       111.3003 
 1853   0.0000       4.092607       111.3655 
 1854   0.0000       4.094451       111.4157 
 1855   0.0000       4.096120       111.4611 
 1856   0.0000       4.100136       111.5704 
 1857   0.0000       4.103011       111.6486 
 1858   0.0000       4.104139       111.6793 
 1859   0.0000       4.105725       111.7225 
 1860   0.0000       4.109330       111.8206 
 1861   0.0000       4.110190       111.8440 
 1862   0.0000       4.114974       111.9741 
 1863   0.0000       4.119222       112.0897 
 1864   0.0000       4.119769       112.1046 
 1865   0.0000       4.123647       112.2101 
 1866   0.0000       4.123827       112.2150 
 1867   0.0000       4.124681       112.2383 
 1868   0.0000       4.129325       112.3647 
 1869   0.0000       4.130299       112.3911 
 1870   0.0000       4.135535       112.5336 
 1871   0.0000       4.137607       112.5900 
 1872   0.0000       4.138032       112.6016 
 1873   0.0000       4.140329       112.6641 
 1874   0.0000       4.140966       112.6814 
 1875   0.0000       4.142676       112.7279 
 1876   0.0000       4.145608       112.8077 
 1877   0.0000       4.148978       112.8994 
 1878   0.0000       4.150369       112.9373 
 1879   0.0000       4.151683       112.9731 
 1880   0.0000       4.155684       113.0819 
 1881   0.0000       4.158065       113.1467 
 1882   0.0000       4.159088       113.1745 
 1883   0.0000       4.160035       113.2003 
 1884   0.0000       4.163943       113.3066 
 1885   0.0000       4.166055       113.3641 
 1886   0.0000       4.166379       113.3729 
 1887   0.0000       4.171078       113.5008 
 1888   0.0000       4.171654       113.5165 
 1889   0.0000       4.175498       113.6211 
 1890   0.0000       4.176513       113.6487 
 1891   0.0000       4.181440       113.7828 
 1892   0.0000       4.182610       113.8146 
 1893   0.0000       4.184347       113.8619 
 1894   0.0000       4.185069       113.8815 
 1895   0.0000       4.186492       113.9202 
 1896   0.0000       4.189498       114.0020 
 1897   0.0000       4.192448       114.0823 
 1898   0.0000       4.196535       114.1935 
 1899   0.0000       4.199034       114.2615 
 1900   0.0000       4.201375       114.3252 
 1901   0.0000       4.203741       114.3896 
 1902   0.0000       4.205197       114.4292 
 1903   0.0000       4.207091       114.4808 
 1904   0.0000       4.210390       114.5705 
 1905   0.0000       4.210941       114.5855 
 1906   0.0000       4.213389       114.6521 
 1907   0.0000       4.217412       114.7616 
 1908   0.0000       4.218407       114.7887 
 1909   0.0000       4.219322       114.8136 
 1910   0.0000       4.221361       114.8691 
 1911   0.0000       4.226313       115.0038 
 1912   0.0000       4.227341       115.0318 
 1913   0.0000       4.228529       115.0641 
 1914   0.0000       4.230812       115.1262 
 1915   0.0000       4.236606       115.2839 
 1916   0.0000       4.239198       115.3544 
 1917   0.0000       4.240167       115.3808 
 1918   0.0000       4.241684       115.4221 
 1919   0.0000       4.244633       115.5023 
 1920   0.0000       4.248337       115.6031 
 1921   0.0000       4.249271       115.6285 
 1922   0.0000       4.253057       115.7316 
 1923   0.0000       4.254096       115.7598 
 1924   0.0000       4.256921       115.8367 
 1925   0.0000       4.262522       115.9891 
 1926   0.0000       4.264505       116.0431 
 1927   0.0000       4.267563       116.1263 
 1928   0.0000       4.268902       116.1627 
 1929   0.0000       4.270855       116.2159 
 1930   0.0000       4.275787       116.3501 
 1931   0.0000       4.276181       116.3608 
 1932   0.0000       4.280499       116.4783 
 1933   0.0000       4.282846       116.5422 
 1934   0.0000       4.286724       116.6477 
 1935   0.0000       4.290067       116.7387 
 1936   0.0000       4.293202       116.8240 
 1937   0.0000       4.294637       116.8630 
 1938   0.0000       4.299098       116.9844 
 1939   0.0000       4.304168       117.1224 
 1940   0.0000       4.306768       117.1931 
 1941   0.0000       4.309157       117.2581 
 1942   0.0000       4.309749       117.2742 
 1943   0.0000       4.316490       117.4577 
 1944   0.0000       4.318966       117.5250 
 1945   0.0000       4.321830       117.6030 
 1946   0.0000       4.323535       117.6494 
 1947   0.0000       4.325899       117.7137 
 1948   0.0000       4.330949       117.8511 
 1949   0.0000       4.333468       117.9196 
 1950   0.0000       4.335658       117.9793 
 1951   0.0000       4.338143       118.0469 
 1952   0.0000       4.340453       118.1097 
 1953   0.0000       4.345422       118.2449 
 1954   0.0000       4.346195       118.2660 
 1955   0.0000       4.350889       118.3937 
 1956   0.0000       4.352647       118.4415 
 1957   0.0000       4.355930       118.5309 
 1958   0.0000       4.357861       118.5834 
 1959   0.0000       4.361700       118.6879 
 1960   0.0000       4.364593       118.7666 
 1961   0.0000       4.370052       118.9152 
 1962   0.0000       4.374991       119.0495 
 1963   0.0000       4.377051       119.1056 
 1964   0.0000       4.381802       119.2349 
 1965   0.0000       4.387394       119.3871 
 1966   0.0000       4.391036       119.4862 
 1967   0.0000       4.392623       119.5293 
 1968   0.0000       4.397901       119.6730 
 1969   0.0000       4.404261       119.8460 
 1970   0.0000       4.406628       119.9104 
 1971   0.0000       4.411501       120.0431 
 1972   0.0000       4.412021       120.0572 
 1973   0.0000       4.416617       120.1823 
 1974   0.0000       4.426950       120.4634 
 1975   0.0000       4.427825       120.4872 
 1976   0.0000       4.432656       120.6187 
 1977   0.0000       4.438477       120.7771 
 1978   0.0000       4.443612       120.9168 
 1979   0.0000       4.444125       120.9308 
 1980   0.0000       4.448311       121.0447 
 1981   0.0000       4.455549       121.2416 
 1982   0.0000       4.460167       121.3673 
 1983   0.0000       4.464416       121.4829 
 1984   0.0000       4.466121       121.5293 
 1985   0.0000       4.471525       121.6764 
 1986   0.0000       4.479343       121.8891 
 1987   0.0000       4.481239       121.9407 
 1988   0.0000       4.488213       122.1305 
 1989   0.0000       4.494593       122.3041 
 1990   0.0000       4.498967       122.4231 
 1991   0.0000       4.501658       122.4964 
 1992   0.0000       4.505443       122.5993 
 1993   0.0000       4.515717       122.8789 
 1994   0.0000       4.520815       123.0176 
 1995   0.0000       4.529369       123.2504 
 1996   0.0000       4.531513       123.3087 
 1997   0.0000       4.538877       123.5091 
 1998   0.0000       4.547984       123.7569 
 1999   0.0000       4.548793       123.7790 
 2000   0.0000       4.555200       123.9533 
 2001   0.0000       4.561171       124.1158 
 2002   0.0000       4.568405       124.3126 
 2003   0.0000       4.573303       124.4459 
 2004   0.0000       4.580261       124.6352 
 2005   0.0000       4.584642       124.7545 
 2006   0.0000       4.592679       124.9731 
 2007   0.0000       4.594494       125.0225 
 2008   0.0000       4.601650       125.2172 
 2009   0.0000       4.604213       125.2870 
 2010   0.0000       4.608386       125.4006 
 2011   0.0000       4.612729       125.5187 
 2012   0.0000       4.620932       125.7420 
 2013   0.0000       4.627734       125.9270 
 2014   0.0000       4.628482       125.9474 
 2015   0.0000       4.634292       126.1055 
 2016   0.0000       4.641866       126.3116 
 2017   0.0000       4.650148       126.5370 
 2018   0.0000       4.652931       126.6127 
 2019   0.0000       4.656318       126.7049 
 2020   0.0000       4.659584       126.7937 
 2021   0.0000       4.662519       126.8736 
 2022   0.0000       4.664901       126.9384 
 2023   0.0000       4.668160       127.0271 
 2024   0.0000       4.669364       127.0599 
 2025   0.0000       4.670800       127.0989 
 2026   0.0000       4.672617       127.1484 
 2027   0.0000       4.678651       127.3126 
 2028   0.0000       4.679588       127.3381 
 2029   0.0000       4.682975       127.4302 
 2030   0.0000       4.689561       127.6094 
 2031   0.0000       4.695751       127.7779 
 2032   0.0000       4.698073       127.8411 
 2033   0.0000       4.701364       127.9306 
 2034   0.0000       4.702773       127.9689 
 2035   0.0000       4.708119       128.1144 
 2036   0.0000       4.709048       128.1397 
 2037   0.0000       4.713439       128.2592 
 2038   0.0000       4.716217       128.3348 
 2039   0.0000       4.719641       128.4280 
 2040   0.0000       4.722236       128.4986 
 2041   0.0000       4.725586       128.5897 
 2042   0.0000       4.727792       128.6498 
 2043   0.0000       4.729503       128.6963 
 2044   0.0000       4.731431       128.7488 
 2045   0.0000       4.735067       128.8477 
 2046   0.0000       4.738656       128.9454 
 2047   0.0000       4.741061       129.0108 
 2048   0.0000       4.742856       129.0597 
 2049   0.0000       4.744234       129.0972 
 2050   0.0000       4.746052       129.1466 
 2051   0.0000       4.746206       129.1508 
 2052   0.0000       4.749849       129.2500 
 2053   0.0000       4.753894       129.3600 
 2054   0.0000       4.757624       129.4615 
 2055   0.0000       4.758666       129.4899 
 2056   0.0000       4.764925       129.6602 
 2057   0.0000       4.766604       129.7059 
 2058   0.0000       4.767518       129.7308 
 2059   0.0000       4.771226       129.8317 
 2060   0.0000       4.774645       129.9247 
 2061   0.0000       4.777227       129.9950 
 2062   0.0000       4.779291       130.0511 
 2063   0.0000       4.781546       130.1125 
 2064   0.0000       4.782809       130.1468 
 2065   0.0000       4.784131       130.1828 
 2066   0.0000       4.786293       130.2416 
 2067   0.0000       4.787558       130.2761 
 2068   0.0000       4.791028       130.3705 
 2069   0.0000       4.792380       130.4073 
 2070   0.0000       4.793752       130.4446 
 2071   0.0000       4.800630       130.6318 
 2072   0.0000       4.802908       130.6938 
 2073   0.0000       4.804608       130.7400 
 2074   0.0000       4.805185       130.7557 
 2075   0.0000       4.806994       130.8050 
 2076   0.0000       4.809166       130.8641 
 2077   0.0000       4.811233       130.9203 
 2078   0.0000       4.813036       130.9694 
 2079   0.0000       4.816546       131.0649 
 2080   0.0000       4.818981       131.1311 
 2081   0.0000       4.820993       131.1859 
 2082   0.0000       4.821470       131.1989 
 2083   0.0000       4.827767       131.3702 
 2084   0.0000       4.828390       131.3872 
 2085   0.0000       4.830536       131.4456 
 2086   0.0000       4.832162       131.4898 
 2087   0.0000       4.833756       131.5332 
 2088   0.0000       4.836200       131.5997 
 2089   0.0000       4.841245       131.7370 
 2090   0.0000       4.845167       131.8437 
 2091   0.0000       4.848863       131.9443 
 2092   0.0000       4.853047       132.0581 
 2093   0.0000       4.856647       132.1561 
 2094   0.0000       4.857425       132.1773 
 2095   0.0000       4.860841       132.2702 
 2096   0.0000       4.861061       132.2762 
 2097   0.0000       4.866443       132.4227 
 2098   0.0000       4.869365       132.5022 
 2099   0.0000       4.871057       132.5482 
 2100   0.0000       4.872998       132.6010 
 2101   0.0000       4.877412       132.7211 
 2102   0.0000       4.878457       132.7496 
 2103   0.0000       4.883959       132.8993 
 2104   0.0000       4.887449       132.9943 
 2105   0.0000       4.890448       133.0758 
 2106   0.0000       4.896309       133.2353 
 2107   0.0000       4.898269       133.2887 
 2108   0.0000       4.900372       133.3459 
 2109   0.0000       4.903110       133.4204 
 2110   0.0000       4.905833       133.4945 
 2111   0.0000       4.908939       133.5790 
 2112   0.0000       4.909600       133.5970 
 2113   0.0000       4.912142       133.6662 
 2114   0.0000       4.913789       133.7110 
 2115   0.0000       4.917243       133.8050 
 2116   0.0000       4.921071       133.9092 
 2117   0.0000       4.921324       133.9160 
 2118   0.0000       4.924404       133.9998 
 2119   0.0000       4.928553       134.1128 
 2120   0.0000       4.931880       134.2033 
 2121   0.0000       4.932557       134.2217 
 2122   0.0000       4.936916       134.3403 
 2123   0.0000       4.939485       134.4102 
 2124   0.0000       4.941388       134.4620 
 2125   0.0000       4.944392       134.5437 
 2126   0.0000       4.946104       134.5903 
 2127   0.0000       4.949950       134.6950 
 2128   0.0000       4.952608       134.7673 
 2129   0.0000       4.957226       134.8930 
 2130   0.0000       4.960905       134.9931 
 2131   0.0000       4.963670       135.0683 
 2132   0.0000       4.966450       135.1440 
 2133   0.0000       4.966980       135.1584 
 2134   0.0000       4.971677       135.2862 
 2135   0.0000       4.973920       135.3472 
 2136   0.0000       4.977006       135.4312 
 2137   0.0000       4.979306       135.4938 
 2138   0.0000       4.987217       135.7091 
 2139   0.0000       4.989979       135.7842 
 2140   0.0000       4.994961       135.9198 
 2141   0.0000       4.999155       136.0339 
 2142   0.0000       5.001959       136.1102 
 2143   0.0000       5.003722       136.1582 
 2144   0.0000       5.004611       136.1824 
 2145   0.0000       5.007268       136.2547 
 2146   0.0000       5.009067       136.3036 
 2147   0.0000       5.014185       136.4429 
 2148   0.0000       5.016795       136.5139 
 2149   0.0000       5.020500       136.6147 
 2150   0.0000       5.022612       136.6722 
 2151   0.0000       5.025315       136.7458 
 2152   0.0000       5.026873       136.7882 
 2153   0.0000       5.032799       136.9494 
 2154   0.0000       5.035288       137.0172 
 2155   0.0000       5.037010       137.0640 
 2156   0.0000       5.041103       137.1754 
 2157   0.0000       5.047788       137.3573 
 2158   0.0000       5.049440       137.4022 
 2159   0.0000       5.053645       137.5167 
 2160   0.0000       5.054458       137.5388 
 2161   0.0000       5.063215       137.7771 
 2162   0.0000       5.069662       137.9525 
 2163   0.0000       5.071430       138.0006 
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 2166   0.0000       5.084644       138.3602 
 2167   0.0000       5.088768       138.4724 
 2168   0.0000       5.091459       138.5456 
 2169   0.0000       5.095031       138.6428 
 2170   0.0000       5.099177       138.7557 
 2171   0.0000       5.101396       138.8160 
 2172   0.0000       5.101757       138.8259 
 2173   0.0000       5.104017       138.8874 
 2174   0.0000       5.105911       138.9389 
 2175   0.0000       5.108089       138.9982 
 2176   0.0000       5.115849       139.2093 
 2177   0.0000       5.121713       139.3689 
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 2179   0.0000       5.129504       139.5809 
 2180   0.0000       5.139102       139.8421 
 2181   0.0000       5.139731       139.8592 
 2182   0.0000       5.149934       140.1368 
 2183   0.0000       5.151317       140.1745 
 2184   0.0000       5.155357       140.2844 
 2185   0.0000       5.161780       140.4592 
 2186   0.0000       5.162797       140.4869 
 2187   0.0000       5.168114       140.6315 
 2188   0.0000       5.176305       140.8544 
 2189   0.0000       5.179439       140.9397 
 2190   0.0000       5.186322       141.1270 
 2191   0.0000       5.190555       141.2422 
 2192   0.0000       5.193944       141.3344 
 2193   0.0000       5.195534       141.3777 
 2194   0.0000       5.200576       141.5149 
 2195   0.0000       5.205237       141.6417 
 2196   0.0000       5.209275       141.7516 
 2197   0.0000       5.213052       141.8543 
 2198   0.0000       5.217343       141.9711 
 2199   0.0000       5.223607       142.1416 
 2200   0.0000       5.228930       142.2864 
 2201   0.0000       5.238060       142.5349 
 2202   0.0000       5.243639       142.6867 
 2203   0.0000       5.249445       142.8447 
 2204   0.0000       5.254453       142.9809 
 2205   0.0000       5.258918       143.1024 
 2206   0.0000       5.264905       143.2653 
 2207   0.0000       5.269364       143.3867 
 2208   0.0000       5.277937       143.6200 
 2209   0.0000       5.283314       143.7663 
 2210   0.0000       5.286353       143.8490 
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 2212   0.0000       5.294552       144.0721 
 2213   0.0000       5.301711       144.2669 
 2214   0.0000       5.303112       144.3050 
 2215   0.0000       5.315324       144.6373 
 2216   0.0000       5.320169       144.7692 
 2217   0.0000       5.332127       145.0945 
 2218   0.0000       5.332356       145.1008 
 2219   0.0000       5.343544       145.4052 
 2220   0.0000       5.353531       145.6770 
 2221   0.0000       5.361149       145.8843 
 2222   0.0000       5.370901       146.1496 
 2223   0.0000       5.373436       146.2186 
 2224   0.0000       5.385330       146.5423 
 2225   0.0000       5.389521       146.6563 
 2226   0.0000       5.396366       146.8426 
 2227   0.0000       5.409030       147.1872 
 2228   0.0000       5.415337       147.3588 
 2229   0.0000       5.423938       147.5929 
 2230   0.0000       5.435847       147.9169 
 2231   0.0000       5.439383       148.0131 
 2232   0.0000       5.443327       148.1205 
 2233   0.0000       5.449647       148.2924 
 2234   0.0000       5.454667       148.4290 
 2235   0.0000       5.470954       148.8722 
 2236   0.0000       5.475727       149.0021 
 2237   0.0000       5.483567       149.2155 
 2238   0.0000       5.489440       149.3752 
 2239   0.0000       5.492745       149.4652 
 2240   0.0000       5.509970       149.9339 
 2241   0.0000       5.527731       150.4172 
 2242   0.0000       5.537163       150.6739 
 2243   0.0000       5.542293       150.8135 
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 2246   0.0000       5.573760       151.6697 
 2247   0.0000       5.578186       151.7902 
 2248   0.0000       5.589450       152.0967 
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 2251   0.0000       5.615950       152.8178 
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 2253   0.0000       5.639190       153.4502 
 2254   0.0000       5.647026       153.6634 
 2255   0.0000       5.653684       153.8445 
 2256   0.0000       5.656851       153.9307 
 2257   0.0000       5.658878       153.9859 
 2258   0.0000       5.666373       154.1899 
 2259   0.0000       5.674718       154.4169 
 2260   0.0000       5.686202       154.7294 
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 2265   0.0000       5.711301       155.4124 
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 2267   0.0000       5.729714       155.9134 
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 2276   0.0000       5.815057       158.2357 
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 2283   0.0000       5.867890       159.6734 
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 2286   0.0000       5.894112       160.3869 
 2287   0.0000       5.926132       161.2582 
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 2292   0.0000       5.969251       162.4316 
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 2297   0.0000       5.996417       163.1708 
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 2300   0.0000       6.005536       163.4189 
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 2305   0.0000       6.016936       163.7292 
 2306   0.0000       6.018850       163.7812 
 2307   0.0000       6.025676       163.9670 
 2308   0.0000       6.029215       164.0633 
 2309   0.0000       6.033658       164.1842 
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 2314   0.0000       6.055973       164.7914 
 2315   0.0000       6.058651       164.8643 
 2316   0.0000       6.059473       164.8866 
 2317   0.0000       6.063378       164.9929 
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 2321   0.0000       6.074033       165.2828 
 2322   0.0000       6.076196       165.3417 
 2323   0.0000       6.080015       165.4456 
 2324   0.0000       6.085544       165.5961 
 2325   0.0000       6.095849       165.8765 
 2326   0.0000       6.099712       165.9816 
 2327   0.0000       6.102122       166.0472 
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 2329   0.0000       6.105575       166.1412 
 2330   0.0000       6.112894       166.3403 
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 2333   0.0000       6.121910       166.5856 
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 2335   0.0000       6.129762       166.7993 
 2336   0.0000       6.133125       166.8908 
 2337   0.0000       6.136205       166.9746 
 2338   0.0000       6.144229       167.1930 
 2339   0.0000       6.152353       167.4140 
 2340   0.0000       6.154772       167.4798 
 2341   0.0000       6.165069       167.7601 
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 2343   0.0000       6.170257       167.9012 
 2344   0.0000       6.172284       167.9564 
 2345   0.0000       6.178359       168.1217 
 2346   0.0000       6.194367       168.5573 
 2347   0.0000       6.197604       168.6454 
 2348   0.0000       6.202526       168.7793 
 2349   0.0000       6.204004       168.8195 
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 2351   0.0000       6.213932       169.0897 
 2352   0.0000       6.215951       169.1446 
 2353   0.0000       6.217981       169.1999 
 2354   0.0000       6.226193       169.4233 
 2355   0.0000       6.230875       169.5507 
 2356   0.0000       6.238126       169.7480 
 2357   0.0000       6.245087       169.9374 
 2358   0.0000       6.251792       170.1199 
 2359   0.0000       6.255537       170.2218 
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 2362   0.0000       6.272582       170.6856 
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 2364   0.0000       6.280566       170.9029 
 2365   0.0000       6.291269       171.1941 
 2366   0.0000       6.294481       171.2815 
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 2368   0.0000       6.304682       171.5591 
 2369   0.0000       6.308162       171.6538 
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 2386   0.0000       6.413069       174.5085 
 2387   0.0000       6.420484       174.7102 
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 2389   0.0000       6.444137       175.3539 
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 2391   0.0000       6.452501       175.5815 
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 2393   0.0000       6.466235       175.9552 
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 2400   0.0000       6.509912       177.1437 
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 2402   0.0000       6.517565       177.3520 
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 2404   0.0000       6.523626       177.5169 
 2405   0.0000       6.532559       177.7600 
 2406   0.0000       6.535510       177.8403 
 2407   0.0000       6.536725       177.8733 
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 2409   0.0000       6.557715       178.4445 
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 2415   0.0000       6.569705       178.7708 
 2416   0.0000       6.571425       178.8176 
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 2418   0.0000       6.578445       179.0086 
 2419   0.0000       6.578903       179.0211 
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 2421   0.0000       6.584040       179.1608 
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 2455   0.0000       6.659814       181.2228 
 2456   0.0000       6.661043       181.2562 
 2457   0.0000       6.662467       181.2949 
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 2467   0.0000       6.681301       181.8074 
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 2491   0.0000       6.726450       183.0360 
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 2493   0.0000       6.732368       183.1970 
 2494   0.0000       6.733460       183.2268 
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 2541   0.0000       6.834407       185.9737 
 2542   0.0000       6.835939       186.0153 
 2543   0.0000       6.839263       186.1058 
 2544   0.0000       6.839839       186.1215 
 2545   0.0000       6.842115       186.1834 
 2546   0.0000       6.844740       186.2549 
 2547   0.0000       6.845780       186.2831 
 2548   0.0000       6.849301       186.3789 
 2549   0.0000       6.851621       186.4421 
 2550   0.0000       6.851815       186.4474 
 2551   0.0000       6.856041       186.5624 
 2552   0.0000       6.859313       186.6514 
 2553   0.0000       6.863084       186.7540 
 2554   0.0000       6.864878       186.8028 
 2555   0.0000       6.864967       186.8052 
 2556   0.0000       6.868664       186.9059 
 2557   0.0000       6.871984       186.9962 
 2558   0.0000       6.873741       187.0440 
 2559   0.0000       6.875361       187.0881 
 2560   0.0000       6.877131       187.1362 
 2561   0.0000       6.880976       187.2409 
 2562   0.0000       6.884884       187.3472 
 2563   0.0000       6.887027       187.4055 
 2564   0.0000       6.889191       187.4644 
 2565   0.0000       6.894671       187.6135 
 2566   0.0000       6.895806       187.6444 
 2567   0.0000       6.899487       187.7446 
 2568   0.0000       6.900625       187.7755 
 2569   0.0000       6.903068       187.8420 
 2570   0.0000       6.908981       188.0029 
 2571   0.0000       6.910319       188.0393 
 2572   0.0000       6.912992       188.1121 
 2573   0.0000       6.919148       188.2796 
 2574   0.0000       6.919292       188.2835 
 2575   0.0000       6.920620       188.3196 
 2576   0.0000       6.921776       188.3511 
 2577   0.0000       6.925244       188.4455 
 2578   0.0000       6.927588       188.5093 
 2579   0.0000       6.932479       188.6423 
 2580   0.0000       6.933601       188.6729 
 2581   0.0000       6.937673       188.7837 
 2582   0.0000       6.940882       188.8710 
 2583   0.0000       6.942132       188.9050 
 2584   0.0000       6.944837       188.9786 
 2585   0.0000       6.947183       189.0425 
 2586   0.0000       6.948938       189.0902 
 2587   0.0000       6.951289       189.1542 
 2588   0.0000       6.956301       189.2906 
 2589   0.0000       6.957650       189.3273 
 2590   0.0000       6.963050       189.4742 
 2591   0.0000       6.963689       189.4916 
 2592   0.0000       6.967304       189.5900 
 2593   0.0000       6.969028       189.6369 
 2594   0.0000       6.975665       189.8175 
 2595   0.0000       6.979079       189.9104 
 2596   0.0000       6.983513       190.0310 
 2597   0.0000       6.986488       190.1120 
 2598   0.0000       6.990977       190.2342 
 2599   0.0000       6.995914       190.3685 
 2600   0.0000       6.999563       190.4678 
 2601   0.0000       7.005000       190.6157 
 2602   0.0000       7.006842       190.6659 
 2603   0.0000       7.014945       190.8864 
 2604   0.0000       7.016167       190.9196 
 2605   0.0000       7.019933       191.0221 
 2606   0.0000       7.024404       191.1438 
 2607   0.0000       7.029173       191.2735 
 2608   0.0000       7.032971       191.3769 
 2609   0.0000       7.038062       191.5154 
 2610   0.0000       7.057644       192.0483 
 2611   0.0000       7.060766       192.1332 
 2612   0.0000       7.063621       192.2109 
 2613   0.0000       7.069180       192.3622 
 2614   0.0000       7.083451       192.7505 
 2615   0.0000       7.088451       192.8866 
 2616   0.0000       7.094553       193.0526 
 2617   0.0000       7.105269       193.3442 
 2618   0.0000       7.107659       193.4092 
 2619   0.0000       7.122312       193.8080 
 2620   0.0000       7.137908       194.2324 
 2621   0.0000       7.147860       194.5032 
 2622   0.0000       7.150418       194.5728 
 2623   0.0000       7.168556       195.0663 
 2624   0.0000       7.179301       195.3587 
 2625   0.0000       7.186727       195.5608 
 2626   0.0000       7.192613       195.7210 
 2627   0.0000       7.201417       195.9605 
 2628   0.0000       7.203044       196.0048 
 2629   0.0000       7.205407       196.0691 
 2630   0.0000       7.211765       196.2421 
 2631   0.0000       7.218327       196.4207 
 2632   0.0000       7.222872       196.5443 
 2633   0.0000       7.226883       196.6535 
 2634   0.0000       7.230150       196.7424 
 2635   0.0000       7.238057       196.9576 
 2636   0.0000       7.248556       197.2432 
 2637   0.0000       7.249470       197.2681 
 2638   0.0000       7.254584       197.4073 
 2639   0.0000       7.254850       197.4145 
 2640   0.0000       7.270519       197.8409 
 2641   0.0000       7.276044       197.9912 
 2642   0.0000       7.284553       198.2228 
 2643   0.0000       7.292379       198.4357 
 2644   0.0000       7.300138       198.6468 
 2645   0.0000       7.301087       198.6727 
 2646   0.0000       7.306909       198.8311 
 2647   0.0000       7.308118       198.8640 
 2648   0.0000       7.316017       199.0789 
 2649   0.0000       7.319014       199.1605 
 2650   0.0000       7.325683       199.3420 
 2651   0.0000       7.332785       199.5352 
 2652   0.0000       7.334143       199.5722 
 2653   0.0000       7.336767       199.6436 
 2654   0.0000       7.341855       199.7820 
 2655   0.0000       7.345219       199.8736 
 2656   0.0000       7.347713       199.9414 
 2657   0.0000       7.352201       200.0636 
 2658   0.0000       7.354406       200.1236 
 2659   0.0000       7.360410       200.2869 
 2660   0.0000       7.361715       200.3224 
 2661   0.0000       7.366668       200.4572 
 2662   0.0000       7.368744       200.5137 
 2663   0.0000       7.370269       200.5552 
 2664   0.0000       7.373341       200.6388 
 2665   0.0000       7.379495       200.8063 
 2666   0.0000       7.382810       200.8965 
 2667   0.0000       7.389343       201.0742 
 2668   0.0000       7.391458       201.1318 
 2669   0.0000       7.393760       201.1944 
 2670   0.0000       7.395504       201.2419 
 2671   0.0000       7.398955       201.3358 
 2672   0.0000       7.401627       201.4085 
 2673   0.0000       7.402471       201.4315 
 2674   0.0000       7.404689       201.4918 
 2675   0.0000       7.417337       201.8360 
 2676   0.0000       7.421794       201.9573 
 2677   0.0000       7.426909       202.0965 
 2678   0.0000       7.427474       202.1118 
 2679   0.0000       7.434394       202.3001 
 2680   0.0000       7.440450       202.4649 
 2681   0.0000       7.442450       202.5193 
 2682   0.0000       7.445637       202.6061 
 2683   0.0000       7.449628       202.7147 
 2684   0.0000       7.454223       202.8397 
 2685   0.0000       7.455319       202.8695 
 2686   0.0000       7.460596       203.0131 
 2687   0.0000       7.464352       203.1153 
 2688   0.0000       7.472919       203.3485 
 2689   0.0000       7.476703       203.4514 
 2690   0.0000       7.484897       203.6744 
 2691   0.0000       7.484925       203.6752 
 2692   0.0000       7.490026       203.8140 
 2693   0.0000       7.495903       203.9739 
 2694   0.0000       7.510585       204.3734 
 2695   0.0000       7.514421       204.4778 
 2696   0.0000       7.532567       204.9716 
 2697   0.0000       7.533378       204.9936 
 2698   0.0000       7.537701       205.1113 
 2699   0.0000       7.545332       205.3189 
 2700   0.0000       7.548994       205.4186 
 2701   0.0000       7.562472       205.7853 
 2702   0.0000       7.570104       205.9930 
 2703   0.0000       7.574179       206.1039 
 2704   0.0000       7.579343       206.2444 
 2705   0.0000       7.584253       206.3780 
 2706   0.0000       7.585768       206.4193 
 2707   0.0000       7.619966       207.3498 
 2708   0.0000       7.693561       209.3524 
 2709   0.0000       7.712348       209.8637 
 2710   0.0000       7.738018       210.5622 
 2711   0.0000       7.760816       211.1825 
 2712   0.0000       7.986041       217.3112 
 2713   0.0000       8.044922       218.9135 
 2714   0.0000       8.061402       219.3619 
 2715   0.0000       8.065234       219.4662 
 2716   0.0000       8.080376       219.8782 
 2717   0.0000       8.089560       220.1281 
 2718   0.0000       8.098939       220.3833 
 2719   0.0000       8.103531       220.5083 
 2720   0.0000       8.125936       221.1180 
 2721   0.0000       8.145364       221.6466 
 2722   0.0000       8.155956       221.9348 
 2723   0.0000       8.162365       222.1092 
 2724   0.0000       8.164643       222.1712 
 2725   0.0000       8.171687       222.3629 
 2726   0.0000       8.191378       222.8987 
 2727   0.0000       8.197132       223.0553 
 2728   0.0000       8.198786       223.1003 
 2729   0.0000       8.201123       223.1639 
 2730   0.0000       8.201834       223.1833 
 2731   0.0000       8.226767       223.8617 
 2732   0.0000       8.247426       224.4239 
 2733   0.0000       8.253757       224.5962 
 2734   0.0000       8.279833       225.3057 
 2735   0.0000       8.294225       225.6973 
 2736   0.0000       8.295864       225.7419 
 2737   0.0000       8.311567       226.1692 
 2738   0.0000       8.323349       226.4898 
 2739   0.0000       8.342553       227.0124 
 2740   0.0000       8.363154       227.5730 
 2741   0.0000       8.377617       227.9665 
 2742   0.0000       8.385369       228.1775 
 2743   0.0000       8.388056       228.2506 
 2744   0.0000       8.392961       228.3841 
 2745   0.0000       8.469188       230.4583 
 2746   0.0000      12.765372       347.3634 
 2747   0.0000      12.974710       353.0598 
 2748   0.0000      13.213916       359.5689 
 2749   0.0000      13.235287       360.1505 
 2750   0.0000      13.304108       362.0232 
 2751   0.0000      13.321284       362.4906 
 2752   0.0000      13.388872       364.3297 
 2753   0.0000      13.446907       365.9090 
 2754   0.0000      13.562210       369.0465 
 2755   0.0000      13.571405       369.2967 
 2756   0.0000      13.582642       369.6025 
 2757   0.0000      13.648819       371.4032 
 2758   0.0000      13.686823       372.4374 
 2759   0.0000      13.806972       375.7068 
 2760   0.0000      13.832224       376.3940 
 2761   0.0000      13.880520       377.7081 
 2762   0.0000      13.943262       379.4155 
 2763   0.0000      13.972547       380.2123 
 2764   0.0000      14.058419       382.5490 
 2765   0.0000      14.075002       383.0003 
 2766   0.0000      14.163807       385.4168 
 2767   0.0000      14.308405       389.3515 
 2768   0.0000      14.371957       391.0808 
 2769   0.0000      14.522781       395.1850 
 2770   0.0000      14.570129       396.4734 
 2771   0.0000      14.596243       397.1840 
 2772   0.0000      14.616656       397.7394 
 2773   0.0000      14.717920       400.4950 
 2774   0.0000      14.768171       401.8624 
 2775   0.0000      14.906079       405.6150 
 2776   0.0000      14.940596       406.5543 
 2777   0.0000      15.184725       413.1974 
 2778   0.0000      15.415446       419.4756 
 2779   0.0000      15.654491       425.9804 
 2780   0.0000      16.152284       439.5260 
 2781   0.0000      16.398075       446.2143 
 2782   0.0000      16.827671       457.9042 
 2783   0.0000      17.338041       471.7921 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.265577
   1 H :    0.184312
   2 H :    0.173360
   3 C :   -0.252633
   4 H :    0.198684
   5 H :    0.268501
   6 C :   -0.489067
   7 H :    0.151119
   8 H :    0.197686
   9 C :   -0.065311
  10 H :    0.208853
  11 H :    0.176871
  12 O :   -0.455800
  13 H :    0.211535
  14 O :   -0.512732
  15 H :    0.211518
  16 O :   -0.610757
  17 H :    0.284426
  18 H :    0.316148
  19 O :   -0.527784
  20 H :    0.233489
  21 H :    0.246796
  22 O :   -0.558978
  23 H :    0.268893
  24 H :    0.260801
  25 O :   -0.485735
  26 H :    0.196643
  27 H :    0.297727
  28 O :   -0.536646
  29 H :    0.263971
  30 H :    0.240366
  31 O :   -0.684208
  32 H :    0.322208
  33 H :    0.332770
  34 O :   -0.548778
  35 H :    0.288469
  36 H :    0.276029
  37 O :   -0.535372
  38 H :    0.272731
  39 H :    0.256976
  40 O :   -0.472993
  41 H :    0.183013
  42 H :    0.310087
  43 O :   -0.449042
  44 H :    0.186907
  45 H :    0.269360
  46 O :   -0.559887
  47 H :    0.255777
  48 H :    0.331858
  49 O :   -0.484071
  50 H :    0.255176
  51 H :    0.289355
  52 O :   -0.610648
  53 H :    0.341193
  54 H :    0.278227
  55 O :   -0.528980
  56 H :    0.271019
  57 H :    0.240561
  58 O :   -0.642733
  59 H :    0.332323
  60 H :    0.291790
  61 O :   -0.586132
  62 H :    0.275521
  63 H :    0.378119
  64 O :   -0.476408
  65 H :    0.240377
  66 H :    0.270052
  67 O :   -0.579392
  68 H :    0.275316
  69 H :    0.311939
  70 O :   -0.632270
  71 H :    0.364601
  72 H :    0.264487
  73 O :   -0.623290
  74 H :    0.278917
  75 H :    0.332528
  76 O :   -0.691648
  77 H :    0.297701
  78 H :    0.316130
  79 O :   -0.597565
  80 H :    0.324783
  81 H :    0.259140
  82 O :   -0.663793
  83 H :    0.333946
  84 H :    0.336261
  85 O :   -0.530894
  86 H :    0.318248
  87 H :    0.245440
  88 O :   -0.598269
  89 H :    0.335279
  90 H :    0.280371
  91 O :   -0.579076
  92 H :    0.282386
  93 H :    0.316621
  94 O :   -0.521854
  95 H :    0.302279
  96 H :    0.226463
  97 O :   -0.547111
  98 H :    0.282878
  99 H :    0.249688
 100 O :   -0.611267
 101 H :    0.279153
 102 H :    0.334120
 103 O :   -0.591398
 104 H :    0.290407
 105 H :    0.304784
 106 O :   -0.543291
 107 H :    0.263272
 108 H :    0.299480
 109 O :   -0.466898
 110 H :    0.281460
 111 H :    0.188609
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.704141
   1 H :    0.180862
   2 H :    0.179305
   3 C :   -0.414946
   4 H :    0.192996
   5 H :    0.170957
   6 C :   -0.417979
   7 H :    0.167850
   8 H :    0.171504
   9 C :   -0.628987
  10 H :    0.148096
  11 H :    0.179549
  12 O :    0.320445
  13 H :   -0.075470
  14 O :    0.294933
  15 H :   -0.019672
  16 O :    0.270909
  17 H :   -0.158623
  18 H :   -0.140314
  19 O :    0.269019
  20 H :   -0.160413
  21 H :   -0.075813
  22 O :    0.333088
  23 H :   -0.148060
  24 H :   -0.148663
  25 O :    0.256349
  26 H :   -0.160302
  27 H :   -0.121165
  28 O :    0.242516
  29 H :   -0.167347
  30 H :   -0.077234
  31 O :    0.105560
  32 H :   -0.125633
  33 H :   -0.034591
  34 O :    0.163420
  35 H :   -0.060695
  36 H :   -0.085176
  37 O :    0.226644
  38 H :   -0.131165
  39 H :   -0.146653
  40 O :    0.310040
  41 H :   -0.152443
  42 H :   -0.093509
  43 O :    0.282455
  44 H :   -0.153951
  45 H :   -0.069991
  46 O :    0.304257
  47 H :   -0.110346
  48 H :   -0.114182
  49 O :    0.319849
  50 H :   -0.108180
  51 H :   -0.075044
  52 O :    0.295192
  53 H :   -0.056878
  54 H :   -0.239770
  55 O :    0.260366
  56 H :   -0.122747
  57 H :   -0.182866
  58 O :    0.167474
  59 H :   -0.033970
  60 H :   -0.168146
  61 O :    0.189877
  62 H :   -0.039051
  63 H :   -0.015441
  64 O :    0.286513
  65 H :   -0.111243
  66 H :   -0.105876
  67 O :    0.168404
  68 H :   -0.149896
  69 H :   -0.078772
  70 O :    0.204781
  71 H :   -0.102293
  72 H :   -0.132317
  73 O :    0.250725
  74 H :   -0.186358
  75 H :   -0.105348
  76 O :    0.133094
  77 H :   -0.138579
  78 H :   -0.149904
  79 O :    0.168798
  80 H :   -0.072034
  81 H :   -0.117099
  82 O :    0.163305
  83 H :   -0.086027
  84 H :   -0.090724
  85 O :    0.183474
  86 H :   -0.106899
  87 H :   -0.094627
  88 O :    0.219090
  89 H :   -0.139690
  90 H :   -0.081313
  91 O :    0.212077
  92 H :   -0.074319
  93 H :   -0.056967
  94 O :    0.228936
  95 H :   -0.093674
  96 H :   -0.149727
  97 O :    0.152884
  98 H :   -0.087657
  99 H :   -0.085790
 100 O :    0.250640
 101 H :   -0.136168
 102 H :   -0.026178
 103 O :    0.302553
 104 H :   -0.096631
 105 H :   -0.155065
 106 O :    0.247954
 107 H :   -0.124003
 108 H :   -0.110639
 109 O :    0.217979
 110 H :   -0.126317
 111 H :   -0.083027
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.593359  s :     2.593359
      pz      :     0.879488  p :     2.532426
      px      :     0.760499
      py      :     0.892438
      dz2     :     0.158993  d :     1.084209
      dxz     :     0.232582
      dyz     :     0.171932
      dx2y2   :     0.298282
      dxy     :     0.222419
      f0      :     0.040124  f :     0.494147
      f+1     :     0.076328
      f-1     :     0.046916
      f+2     :     0.081584
      f-2     :     0.038550
      f+3     :     0.085617
      f-3     :     0.125028
  1 H s       :     0.660406  s :     0.660406
      pz      :     0.065958  p :     0.134466
      px      :     0.035402
      py      :     0.033107
      dz2     :     0.007788  d :     0.024265
      dxz     :     0.006886
      dyz     :     0.006568
      dx2y2   :     0.001840
      dxy     :     0.001183
  2 H s       :     0.669064  s :     0.669064
      pz      :     0.042300  p :     0.128113
      px      :     0.025119
      py      :     0.060694
      dz2     :     0.004390  d :     0.023517
      dxz     :     0.001799
      dyz     :     0.007262
      dx2y2   :     0.005956
      dxy     :     0.004109
  3 C s       :     2.573824  s :     2.573824
      pz      :     0.856445  p :     2.596712
      px      :     0.869115
      py      :     0.871152
      dz2     :     0.119954  d :     0.883423
      dxz     :     0.194289
      dyz     :     0.190426
      dx2y2   :     0.194715
      dxy     :     0.184039
      f0      :     0.023578  f :     0.360987
      f+1     :     0.056698
      f-1     :     0.055893
      f+2     :     0.053871
      f-2     :     0.043301
      f+3     :     0.043240
      f-3     :     0.084407
  4 H s       :     0.649477  s :     0.649477
      pz      :     0.054261  p :     0.133060
      px      :     0.043899
      py      :     0.034901
      dz2     :     0.006809  d :     0.024467
      dxz     :     0.006447
      dyz     :     0.005718
      dx2y2   :     0.002923
      dxy     :     0.002571
  5 H s       :     0.640568  s :     0.640568
      pz      :     0.055422  p :     0.157818
      px      :     0.039462
      py      :     0.062935
      dz2     :     0.006735  d :     0.030656
      dxz     :     0.004624
      dyz     :     0.008471
      dx2y2   :     0.005634
      dxy     :     0.005192
  6 C s       :     2.564937  s :     2.564937
      pz      :     0.843229  p :     2.599687
      px      :     0.881243
      py      :     0.875215
      dz2     :     0.122363  d :     0.881753
      dxz     :     0.149930
      dyz     :     0.176925
      dx2y2   :     0.214000
      dxy     :     0.218534
      f0      :     0.043225  f :     0.371602
      f+1     :     0.037421
      f-1     :     0.025021
      f+2     :     0.053719
      f-2     :     0.059677
      f+3     :     0.054513
      f-3     :     0.098025
  7 H s       :     0.653408  s :     0.653408
      pz      :     0.063986  p :     0.150039
      px      :     0.041766
      py      :     0.044288
      dz2     :     0.009432  d :     0.028703
      dxz     :     0.007906
      dyz     :     0.008479
      dx2y2   :     0.001114
      dxy     :     0.001772
  8 H s       :     0.643238  s :     0.643238
      pz      :     0.053996  p :     0.155275
      px      :     0.047115
      py      :     0.054163
      dz2     :     0.007799  d :     0.029984
      dxz     :     0.004243
      dyz     :     0.007102
      dx2y2   :     0.005105
      dxy     :     0.005735
  9 C s       :     2.589027  s :     2.589027
      pz      :     0.739234  p :     2.529262
      px      :     0.884526
      py      :     0.905501
      dz2     :     0.215105  d :     1.034128
      dxz     :     0.249991
      dyz     :     0.226464
      dx2y2   :     0.179129
      dxy     :     0.163439
      f0      :     0.121778  f :     0.476569
      f+1     :     0.070889
      f-1     :     0.062251
      f+2     :     0.061350
      f-2     :     0.063149
      f+3     :     0.033237
      f-3     :     0.063916
 10 H s       :     0.663664  s :     0.663664
      pz      :     0.041136  p :     0.157514
      px      :     0.058443
      py      :     0.057935
      dz2     :     0.004555  d :     0.030726
      dxz     :     0.005368
      dyz     :     0.005526
      dx2y2   :     0.008485
      dxy     :     0.006791
 11 H s       :     0.679167  s :     0.679167
      pz      :     0.032677  p :     0.120458
      px      :     0.057620
      py      :     0.030160
      dz2     :     0.002911  d :     0.020825
      dxz     :     0.006365
      dyz     :     0.001307
      dx2y2   :     0.004753
      dxy     :     0.005489
 12 O s       :     3.108827  s :     3.108827
      pz      :     1.361241  p :     4.211138
      px      :     1.545015
      py      :     1.304881
      dz2     :     0.085208  d :     0.292970
      dxz     :     0.068023
      dyz     :     0.077687
      dx2y2   :     0.036147
      dxy     :     0.025904
      f0      :     0.017056  f :     0.066619
      f+1     :     0.015543
      f-1     :     0.015507
      f+2     :     0.005481
      f-2     :     0.006826
      f+3     :     0.003512
      f-3     :     0.002695
 13 H s       :     0.580497  s :     0.580497
      pz      :     0.084936  p :     0.390340
      px      :     0.120743
      py      :     0.184661
      dz2     :     0.009264  d :     0.104634
      dxz     :     0.001797
      dyz     :     0.028427
      dx2y2   :     0.029841
      dxy     :     0.035305
 14 O s       :     3.091718  s :     3.091718
      pz      :     1.350391  p :     4.182990
      px      :     1.356082
      py      :     1.476517
      dz2     :     0.058920  d :     0.351313
      dxz     :     0.105433
      dyz     :     0.028090
      dx2y2   :     0.071527
      dxy     :     0.087342
      f0      :     0.011803  f :     0.079046
      f+1     :     0.009577
      f-1     :     0.005401
      f+2     :     0.015062
      f-2     :     0.005159
      f+3     :     0.012985
      f-3     :     0.019060
 15 H s       :     0.566506  s :     0.566506
      pz      :     0.164648  p :     0.354457
      px      :     0.076545
      py      :     0.113264
      dz2     :     0.033764  d :     0.098709
      dxz     :     0.021604
      dyz     :     0.028922
      dx2y2   :     0.008081
      dxy     :     0.006337
 16 O s       :     3.184008  s :     3.184008
      pz      :     1.505197  p :     4.416914
      px      :     1.467947
      py      :     1.443771
      dz2     :     0.013342  d :     0.108439
      dxz     :     0.028627
      dyz     :     0.028421
      dx2y2   :     0.006139
      dxy     :     0.031911
      f0      :     0.002716  f :     0.019730
      f+1     :     0.003863
      f-1     :     0.003292
      f+2     :     0.000740
      f-2     :     0.006244
      f+3     :     0.001451
      f-3     :     0.001425
 17 H s       :     0.609134  s :     0.609134
      pz      :     0.148503  p :     0.448557
      px      :     0.134527
      py      :     0.165527
      dz2     :     0.015073  d :     0.100933
      dxz     :     0.016221
      dyz     :     0.022663
      dx2y2   :     0.027802
      dxy     :     0.019173
 18 H s       :     0.612500  s :     0.612500
      pz      :     0.176829  p :     0.427804
      px      :     0.136596
      py      :     0.114380
      dz2     :     0.028250  d :     0.100009
      dxz     :     0.023111
      dyz     :     0.020236
      dx2y2   :     0.016167
      dxy     :     0.012245
 19 O s       :     3.164155  s :     3.164155
      pz      :     1.498990  p :     4.438118
      px      :     1.625233
      py      :     1.313895
      dz2     :     0.013063  d :     0.108872
      dxz     :     0.025295
      dyz     :     0.040965
      dx2y2   :     0.020262
      dxy     :     0.009286
      f0      :     0.002479  f :     0.019836
      f+1     :     0.002164
      f-1     :     0.003530
      f+2     :     0.005323
      f-2     :     0.002996
      f+3     :     0.001322
      f-3     :     0.002021
 20 H s       :     0.636573  s :     0.636573
      pz      :     0.131826  p :     0.414913
      px      :     0.123487
      py      :     0.159600
      dz2     :     0.015281  d :     0.108927
      dxz     :     0.007534
      dyz     :     0.032775
      dx2y2   :     0.020867
      dxy     :     0.032470
 21 H s       :     0.611117  s :     0.611117
      pz      :     0.143301  p :     0.370513
      px      :     0.117899
      py      :     0.109313
      dz2     :     0.021846  d :     0.094183
      dxz     :     0.016807
      dyz     :     0.022734
      dx2y2   :     0.016152
      dxy     :     0.016644
 22 O s       :     3.132676  s :     3.132676
      pz      :     1.566913  p :     4.384577
      px      :     1.391241
      py      :     1.426423
      dz2     :     0.023129  d :     0.130215
      dxz     :     0.025965
      dyz     :     0.018481
      dx2y2   :     0.045466
      dxy     :     0.017174
      f0      :     0.002298  f :     0.019444
      f+1     :     0.002478
      f-1     :     0.002727
      f+2     :     0.002194
      f-2     :     0.001350
      f+3     :     0.005301
      f-3     :     0.003096
 23 H s       :     0.614186  s :     0.614186
      pz      :     0.120953  p :     0.424497
      px      :     0.090218
      py      :     0.213326
      dz2     :     0.011791  d :     0.109377
      dxz     :     0.004202
      dyz     :     0.034796
      dx2y2   :     0.030498
      dxy     :     0.028090
 24 H s       :     0.604808  s :     0.604808
      pz      :     0.126042  p :     0.443003
      px      :     0.233088
      py      :     0.083873
      dz2     :     0.012462  d :     0.100853
      dxz     :     0.033412
      dyz     :     0.002599
      dx2y2   :     0.025609
      dxy     :     0.026771
 25 O s       :     3.177512  s :     3.177512
      pz      :     1.643163  p :     4.455986
      px      :     1.283146
      py      :     1.529677
      dz2     :     0.017737  d :     0.093140
      dxz     :     0.006220
      dyz     :     0.007846
      dx2y2   :     0.015989
      dxy     :     0.045348
      f0      :     0.001175  f :     0.017013
      f+1     :     0.002878
      f-1     :     0.001385
      f+2     :     0.000489
      f-2     :     0.000341
      f+3     :     0.002768
      f-3     :     0.007976
 26 H s       :     0.630973  s :     0.630973
      pz      :     0.124111  p :     0.423503
      px      :     0.147131
      py      :     0.152260
      dz2     :     0.008640  d :     0.105826
      dxz     :     0.024468
      dyz     :     0.014804
      dx2y2   :     0.029724
      dxy     :     0.028191
 27 H s       :     0.613614  s :     0.613614
      pz      :     0.110830  p :     0.413773
      px      :     0.164915
      py      :     0.138029
      dz2     :     0.008472  d :     0.093778
      dxz     :     0.025150
      dyz     :     0.008624
      dx2y2   :     0.023254
      dxy     :     0.028277
 28 O s       :     3.180382  s :     3.180382
      pz      :     1.481291  p :     4.442497
      px      :     1.385304
      py      :     1.575903
      dz2     :     0.021107  d :     0.115607
      dxz     :     0.018900
      dyz     :     0.032996
      dx2y2   :     0.025747
      dxy     :     0.016857
      f0      :     0.001121  f :     0.018997
      f+1     :     0.003371
      f-1     :     0.004337
      f+2     :     0.003036
      f-2     :     0.001071
      f+3     :     0.004647
      f-3     :     0.001414
 29 H s       :     0.623370  s :     0.623370
      pz      :     0.195599  p :     0.441466
      px      :     0.088133
      py      :     0.157734
      dz2     :     0.034508  d :     0.102511
      dxz     :     0.019916
      dyz     :     0.027487
      dx2y2   :     0.011584
      dxy     :     0.009016
 30 H s       :     0.605098  s :     0.605098
      pz      :     0.093831  p :     0.376729
      px      :     0.185330
      py      :     0.097568
      dz2     :     0.010901  d :     0.095407
      dxz     :     0.027366
      dyz     :     0.001223
      dx2y2   :     0.025572
      dxy     :     0.030345
 31 O s       :     3.253115  s :     3.253115
      pz      :     1.523654  p :     4.550627
      px      :     1.692749
      py      :     1.334224
      dz2     :     0.018199  d :     0.073325
      dxz     :     0.006466
      dyz     :     0.027164
      dx2y2   :     0.014727
      dxy     :     0.006769
      f0      :     0.003752  f :     0.017373
      f+1     :     0.000743
      f-1     :     0.005721
      f+2     :     0.003309
      f-2     :     0.000776
      f+3     :     0.001010
      f-3     :     0.002061
 32 H s       :     0.608235  s :     0.608235
      pz      :     0.211661  p :     0.423065
      px      :     0.111219
      py      :     0.100184
      dz2     :     0.031432  d :     0.094333
      dxz     :     0.024923
      dyz     :     0.021783
      dx2y2   :     0.007361
      dxy     :     0.008833
 33 H s       :     0.609854  s :     0.609854
      pz      :     0.098571  p :     0.338724
      px      :     0.101842
      py      :     0.138312
      dz2     :     0.008801  d :     0.086012
      dxz     :     0.003799
      dyz     :     0.027312
      dx2y2   :     0.020326
      dxy     :     0.025775
 34 O s       :     3.233907  s :     3.233907
      pz      :     1.639605  p :     4.525744
      px      :     1.384734
      py      :     1.501405
      dz2     :     0.006782  d :     0.061421
      dxz     :     0.006272
      dyz     :     0.009183
      dx2y2   :     0.031181
      dxy     :     0.008004
      f0      :     0.001596  f :     0.015508
      f+1     :     0.002190
      f-1     :     0.000407
      f+2     :     0.002722
      f-2     :     0.000743
      f+3     :     0.005570
      f-3     :     0.002280
 35 H s       :     0.619050  s :     0.619050
      pz      :     0.115271  p :     0.350840
      px      :     0.075964
      py      :     0.159605
      dz2     :     0.016591  d :     0.090805
      dxz     :     0.006679
      dyz     :     0.025518
      dx2y2   :     0.023995
      dxy     :     0.018021
 36 H s       :     0.628483  s :     0.628483
      pz      :     0.105432  p :     0.363046
      px      :     0.168231
      py      :     0.089384
      dz2     :     0.009646  d :     0.093647
      dxz     :     0.031070
      dyz     :     0.000977
      dx2y2   :     0.024640
      dxy     :     0.027314
 37 O s       :     3.193290  s :     3.193290
      pz      :     1.367895  p :     4.470869
      px      :     1.550106
      py      :     1.552868
      dz2     :     0.042369  d :     0.090565
      dxz     :     0.010985
      dyz     :     0.008003
      dx2y2   :     0.011797
      dxy     :     0.017411
      f0      :     0.007173  f :     0.018631
      f+1     :     0.003159
      f-1     :     0.001392
      f+2     :     0.000389
      f-2     :     0.001971
      f+3     :     0.001150
      f-3     :     0.003397
 38 H s       :     0.613980  s :     0.613980
      pz      :     0.205584  p :     0.418286
      px      :     0.105533
      py      :     0.107169
      dz2     :     0.031831  d :     0.098899
      dxz     :     0.032790
      dyz     :     0.033446
      dx2y2   :     0.000422
      dxy     :     0.000411
 39 H s       :     0.619684  s :     0.619684
      pz      :     0.090159  p :     0.425605
      px      :     0.181705
      py      :     0.153742
      dz2     :     0.015454  d :     0.101364
      dxz     :     0.016525
      dyz     :     0.011955
      dx2y2   :     0.032412
      dxy     :     0.025019
 40 O s       :     3.177098  s :     3.177098
      pz      :     1.504837  p :     4.393271
      px      :     1.395858
      py      :     1.492576
      dz2     :     0.024000  d :     0.099492
      dxz     :     0.024502
      dyz     :     0.009936
      dx2y2   :     0.007667
      dxy     :     0.033388
      f0      :     0.001321  f :     0.020099
      f+1     :     0.005191
      f-1     :     0.002990
      f+2     :     0.002757
      f-2     :     0.002595
      f+3     :     0.004047
      f-3     :     0.001198
 41 H s       :     0.639616  s :     0.639616
      pz      :     0.164911  p :     0.403334
      px      :     0.127227
      py      :     0.111197
      dz2     :     0.034678  d :     0.109492
      dxz     :     0.025018
      dyz     :     0.020145
      dx2y2   :     0.012656
      dxy     :     0.016996
 42 H s       :     0.604247  s :     0.604247
      pz      :     0.098072  p :     0.395546
      px      :     0.127551
      py      :     0.169923
      dz2     :     0.007928  d :     0.093716
      dxz     :     0.013924
      dyz     :     0.017420
      dx2y2   :     0.031628
      dxy     :     0.022816
 43 O s       :     3.180238  s :     3.180238
      pz      :     1.440305  p :     4.442931
      px      :     1.513025
      py      :     1.489601
      dz2     :     0.028773  d :     0.077128
      dxz     :     0.008946
      dyz     :     0.013077
      dx2y2   :     0.003533
      dxy     :     0.022800
      f0      :     0.003702  f :     0.017248
      f+1     :     0.002865
      f-1     :     0.004737
      f+2     :     0.000931
      f-2     :     0.000535
      f+3     :     0.001695
      f-3     :     0.002784
 44 H s       :     0.644774  s :     0.644774
      pz      :     0.180444  p :     0.401559
      px      :     0.106927
      py      :     0.114188
      dz2     :     0.037757  d :     0.107618
      dxz     :     0.029731
      dyz     :     0.029408
      dx2y2   :     0.004902
      dxy     :     0.005820
 45 H s       :     0.617262  s :     0.617262
      pz      :     0.081682  p :     0.358079
      px      :     0.146004
      py      :     0.130393
      dz2     :     0.008897  d :     0.094650
      dxz     :     0.014419
      dyz     :     0.012888
      dx2y2   :     0.033444
      dxy     :     0.025001
 46 O s       :     3.169843  s :     3.169843
      pz      :     1.328402  p :     4.416573
      px      :     1.615831
      py      :     1.472340
      dz2     :     0.027333  d :     0.089381
      dxz     :     0.012900
      dyz     :     0.018011
      dx2y2   :     0.022610
      dxy     :     0.008526
      f0      :     0.004898  f :     0.019947
      f+1     :     0.004251
      f-1     :     0.001574
      f+2     :     0.002076
      f-2     :     0.003575
      f+3     :     0.001916
      f-3     :     0.001657
 47 H s       :     0.623540  s :     0.623540
      pz      :     0.095578  p :     0.383472
      px      :     0.129996
      py      :     0.157898
      dz2     :     0.020292  d :     0.103334
      dxz     :     0.013052
      dyz     :     0.020293
      dx2y2   :     0.025786
      dxy     :     0.023910
 48 H s       :     0.589746  s :     0.589746
      pz      :     0.202985  p :     0.425398
      px      :     0.126219
      py      :     0.096194
      dz2     :     0.030135  d :     0.099038
      dxz     :     0.031578
      dyz     :     0.029235
      dx2y2   :     0.004691
      dxy     :     0.003399
 49 O s       :     3.169380  s :     3.169380
      pz      :     1.427694  p :     4.369341
      px      :     1.521036
      py      :     1.420610
      dz2     :     0.014618  d :     0.117536
      dxz     :     0.023172
      dyz     :     0.028259
      dx2y2   :     0.021925
      dxy     :     0.029562
      f0      :     0.002502  f :     0.023894
      f+1     :     0.002988
      f-1     :     0.002477
      f+2     :     0.004002
      f-2     :     0.004363
      f+3     :     0.005631
      f-3     :     0.001932
 50 H s       :     0.623890  s :     0.623890
      pz      :     0.102928  p :     0.381182
      px      :     0.108175
      py      :     0.170079
      dz2     :     0.018040  d :     0.103109
      dxz     :     0.008366
      dyz     :     0.024804
      dx2y2   :     0.026222
      dxy     :     0.025677
 51 H s       :     0.617057  s :     0.617057
      pz      :     0.140206  p :     0.360922
      px      :     0.123188
      py      :     0.097527
      dz2     :     0.028828  d :     0.097065
      dxz     :     0.023087
      dyz     :     0.021696
      dx2y2   :     0.011278
      dxy     :     0.012177
 52 O s       :     3.155442  s :     3.155442
      pz      :     1.381098  p :     4.415195
      px      :     1.591721
      py      :     1.442377
      dz2     :     0.028703  d :     0.116364
      dxz     :     0.016345
      dyz     :     0.027319
      dx2y2   :     0.024831
      dxy     :     0.019165
      f0      :     0.004008  f :     0.017807
      f+1     :     0.002874
      f-1     :     0.001775
      f+2     :     0.001664
      f-2     :     0.002533
      f+3     :     0.003710
      f-3     :     0.001241
 53 H s       :     0.607178  s :     0.607178
      pz      :     0.161685  p :     0.355232
      px      :     0.109916
      py      :     0.083631
      dz2     :     0.033217  d :     0.094468
      dxz     :     0.028939
      dyz     :     0.023913
      dx2y2   :     0.004309
      dxy     :     0.004090
 54 H s       :     0.605748  s :     0.605748
      pz      :     0.107475  p :     0.524206
      px      :     0.156253
      py      :     0.260478
      dz2     :     0.015681  d :     0.109817
      dxz     :     0.008556
      dyz     :     0.023625
      dx2y2   :     0.030885
      dxy     :     0.031070
 55 O s       :     3.195571  s :     3.195571
      pz      :     1.474238  p :     4.460453
      px      :     1.457940
      py      :     1.528275
      dz2     :     0.013554  d :     0.064984
      dxz     :     0.015153
      dyz     :     0.011125
      dx2y2   :     0.002004
      dxy     :     0.023148
      f0      :     0.000911  f :     0.018626
      f+1     :     0.003290
      f-1     :     0.004558
      f+2     :     0.000783
      f-2     :     0.003845
      f+3     :     0.003393
      f-3     :     0.001846
 56 H s       :     0.618842  s :     0.618842
      pz      :     0.104977  p :     0.398482
      px      :     0.133370
      py      :     0.160136
      dz2     :     0.010127  d :     0.105423
      dxz     :     0.016645
      dyz     :     0.017270
      dx2y2   :     0.036198
      dxy     :     0.025184
 57 H s       :     0.622456  s :     0.622456
      pz      :     0.176704  p :     0.450393
      px      :     0.126531
      py      :     0.147158
      dz2     :     0.034809  d :     0.110017
      dxz     :     0.023132
      dyz     :     0.027891
      dx2y2   :     0.011829
      dxy     :     0.012357
 58 O s       :     3.220973  s :     3.220973
      pz      :     1.671925  p :     4.525095
      px      :     1.536756
      py      :     1.316414
      dz2     :     0.011860  d :     0.069595
      dxz     :     0.002699
      dyz     :     0.006422
      dx2y2   :     0.015127
      dxy     :     0.033486
      f0      :     0.001422  f :     0.016862
      f+1     :     0.001327
      f-1     :     0.001649
      f+2     :     0.000992
      f-2     :     0.001605
      f+3     :     0.005230
      f-3     :     0.004636
 59 H s       :     0.607353  s :     0.607353
      pz      :     0.098874  p :     0.339691
      px      :     0.141146
      py      :     0.099671
      dz2     :     0.007887  d :     0.086926
      dxz     :     0.015205
      dyz     :     0.014501
      dx2y2   :     0.025775
      dxy     :     0.023558
 60 H s       :     0.632282  s :     0.632282
      pz      :     0.128965  p :     0.430519
      px      :     0.128198
      py      :     0.173356
      dz2     :     0.013687  d :     0.105345
      dxz     :     0.008437
      dyz     :     0.029630
      dx2y2   :     0.023046
      dxy     :     0.030545
 61 O s       :     3.243300  s :     3.243300
      pz      :     1.356490  p :     4.452866
      px      :     1.629486
      py      :     1.466891
      dz2     :     0.024738  d :     0.093759
      dxz     :     0.022478
      dyz     :     0.015636
      dx2y2   :     0.026792
      dxy     :     0.004115
      f0      :     0.006045  f :     0.020198
      f+1     :     0.002176
      f-1     :     0.002624
      f+2     :     0.004879
      f-2     :     0.000607
      f+3     :     0.001023
      f-3     :     0.002844
 62 H s       :     0.607917  s :     0.607917
      pz      :     0.078760  p :     0.341893
      px      :     0.096795
      py      :     0.166338
      dz2     :     0.014042  d :     0.089240
      dxz     :     0.004447
      dyz     :     0.021381
      dx2y2   :     0.023672
      dxy     :     0.025697
 63 H s       :     0.594890  s :     0.594890
      pz      :     0.154518  p :     0.333474
      px      :     0.098370
      py      :     0.080586
      dz2     :     0.030336  d :     0.087077
      dxz     :     0.028058
      dyz     :     0.024988
      dx2y2   :     0.001754
      dxy     :     0.001942
 64 O s       :     3.182144  s :     3.182144
      pz      :     1.470120  p :     4.441204
      px      :     1.484961
      py      :     1.486123
      dz2     :     0.003608  d :     0.073520
      dxz     :     0.023146
      dyz     :     0.015931
      dx2y2   :     0.022621
      dxy     :     0.008214
      f0      :     0.002431  f :     0.016618
      f+1     :     0.001803
      f-1     :     0.000559
      f+2     :     0.005929
      f-2     :     0.001404
      f+3     :     0.001761
      f-3     :     0.002730
 65 H s       :     0.632077  s :     0.632077
      pz      :     0.130574  p :     0.378656
      px      :     0.149219
      py      :     0.098863
      dz2     :     0.026057  d :     0.100511
      dxz     :     0.024218
      dyz     :     0.014654
      dx2y2   :     0.017483
      dxy     :     0.018098
 66 H s       :     0.625320  s :     0.625320
      pz      :     0.111695  p :     0.379396
      px      :     0.097531
      py      :     0.170171
      dz2     :     0.019884  d :     0.101160
      dxz     :     0.008611
      dyz     :     0.026034
      dx2y2   :     0.023407
      dxy     :     0.023223
 67 O s       :     3.220102  s :     3.220102
      pz      :     1.393395  p :     4.526002
      px      :     1.480808
      py      :     1.651799
      dz2     :     0.030111  d :     0.067993
      dxz     :     0.015028
      dyz     :     0.006475
      dx2y2   :     0.008370
      dxy     :     0.008008
      f0      :     0.006611  f :     0.017499
      f+1     :     0.003911
      f-1     :     0.001357
      f+2     :     0.001164
      f-2     :     0.000606
      f+3     :     0.001161
      f-3     :     0.002688
 68 H s       :     0.614285  s :     0.614285
      pz      :     0.209955  p :     0.435213
      px      :     0.105512
      py      :     0.119746
      dz2     :     0.033235  d :     0.100399
      dxz     :     0.030966
      dyz     :     0.033371
      dx2y2   :     0.000965
      dxy     :     0.001862
 69 H s       :     0.615372  s :     0.615372
      pz      :     0.082084  p :     0.367083
      px      :     0.168707
      py      :     0.116292
      dz2     :     0.012634  d :     0.096317
      dxz     :     0.022353
      dyz     :     0.004774
      dx2y2   :     0.027753
      dxy     :     0.028802
 70 O s       :     3.204592  s :     3.204592
      pz      :     1.603703  p :     4.516404
      px      :     1.306521
      py      :     1.606180
      dz2     :     0.003891  d :     0.058897
      dxz     :     0.021818
      dyz     :     0.005502
      dx2y2   :     0.013585
      dxy     :     0.014101
      f0      :     0.002250  f :     0.015327
      f+1     :     0.000360
      f-1     :     0.000261
      f+2     :     0.003839
      f-2     :     0.004722
      f+3     :     0.002586
      f-3     :     0.001309
 71 H s       :     0.623796  s :     0.623796
      pz      :     0.126735  p :     0.379094
      px      :     0.145378
      py      :     0.106980
      dz2     :     0.015296  d :     0.099403
      dxz     :     0.030426
      dyz     :     0.005573
      dx2y2   :     0.019593
      dxy     :     0.028515
 72 H s       :     0.632450  s :     0.632450
      pz      :     0.138358  p :     0.402096
      px      :     0.116348
      py      :     0.147390
      dz2     :     0.017001  d :     0.097771
      dxz     :     0.019890
      dyz     :     0.015982
      dx2y2   :     0.024805
      dxy     :     0.020093
 73 O s       :     3.179311  s :     3.179311
      pz      :     1.560423  p :     4.483120
      px      :     1.408202
      py      :     1.514495
      dz2     :     0.004646  d :     0.071478
      dxz     :     0.008417
      dyz     :     0.021797
      dx2y2   :     0.027398
      dxy     :     0.009221
      f0      :     0.001461  f :     0.015365
      f+1     :     0.001724
      f-1     :     0.001179
      f+2     :     0.003413
      f-2     :     0.001475
      f+3     :     0.004473
      f-3     :     0.001641
 74 H s       :     0.645123  s :     0.645123
      pz      :     0.124696  p :     0.427277
      px      :     0.187534
      py      :     0.115047
      dz2     :     0.013544  d :     0.113959
      dxz     :     0.035987
      dyz     :     0.002964
      dx2y2   :     0.026314
      dxy     :     0.035149
 75 H s       :     0.603213  s :     0.603213
      pz      :     0.141900  p :     0.414806
      px      :     0.081266
      py      :     0.191640
      dz2     :     0.019603  d :     0.087329
      dxz     :     0.009053
      dyz     :     0.023455
      dx2y2   :     0.019769
      dxy     :     0.015450
 76 O s       :     3.227963  s :     3.227963
      pz      :     1.473580  p :     4.546128
      px      :     1.673618
      py      :     1.398929
      dz2     :     0.028979  d :     0.074552
      dxz     :     0.009538
      dyz     :     0.008435
      dx2y2   :     0.024929
      dxy     :     0.002672
      f0      :     0.004032  f :     0.018263
      f+1     :     0.002593
      f-1     :     0.004739
      f+2     :     0.001759
      f-2     :     0.000509
      f+3     :     0.001127
      f-3     :     0.003505
 77 H s       :     0.609515  s :     0.609515
      pz      :     0.215723  p :     0.431158
      px      :     0.123900
      py      :     0.091535
      dz2     :     0.034376  d :     0.097906
      dxz     :     0.030466
      dyz     :     0.024583
      dx2y2   :     0.004827
      dxy     :     0.003655
 78 H s       :     0.606524  s :     0.606524
      pz      :     0.094948  p :     0.447476
      px      :     0.111857
      py      :     0.240672
      dz2     :     0.008255  d :     0.095904
      dxz     :     0.000059
      dyz     :     0.030228
      dx2y2   :     0.023971
      dxy     :     0.033390
 79 O s       :     3.228074  s :     3.228074
      pz      :     1.593181  p :     4.526003
      px      :     1.472471
      py      :     1.460351
      dz2     :     0.003399  d :     0.059954
      dxz     :     0.010783
      dyz     :     0.011963
      dx2y2   :     0.030535
      dxy     :     0.003274
      f0      :     0.002292  f :     0.017171
      f+1     :     0.000650
      f-1     :     0.000781
      f+2     :     0.005015
      f-2     :     0.000389
      f+3     :     0.003993
      f-3     :     0.004050
 80 H s       :     0.609538  s :     0.609538
      pz      :     0.110891  p :     0.366634
      px      :     0.169061
      py      :     0.086681
      dz2     :     0.015501  d :     0.095862
      dxz     :     0.027898
      dyz     :     0.004750
      dx2y2   :     0.024386
      dxy     :     0.023327
 81 H s       :     0.629438  s :     0.629438
      pz      :     0.117812  p :     0.390353
      px      :     0.094533
      py      :     0.178008
      dz2     :     0.016564  d :     0.097307
      dxz     :     0.005541
      dyz     :     0.027851
      dx2y2   :     0.022584
      dxy     :     0.024767
 82 O s       :     3.222427  s :     3.222427
      pz      :     1.511642  p :     4.526588
      px      :     1.591864
      py      :     1.423082
      dz2     :     0.012785  d :     0.072240
      dxz     :     0.010406
      dyz     :     0.017452
      dx2y2   :     0.006828
      dxy     :     0.024768
      f0      :     0.000655  f :     0.015441
      f+1     :     0.002532
      f-1     :     0.003761
      f+2     :     0.000595
      f-2     :     0.003265
      f+3     :     0.002770
      f-3     :     0.001863
 83 H s       :     0.610277  s :     0.610277
      pz      :     0.089379  p :     0.383586
      px      :     0.154634
      py      :     0.139573
      dz2     :     0.009995  d :     0.092164
      dxz     :     0.011178
      dyz     :     0.016580
      dx2y2   :     0.028924
      dxy     :     0.025487
 84 H s       :     0.623092  s :     0.623092
      pz      :     0.154496  p :     0.371345
      px      :     0.110341
      py      :     0.106508
      dz2     :     0.031470  d :     0.096287
      dxz     :     0.020753
      dyz     :     0.021551
      dx2y2   :     0.009774
      dxy     :     0.012739
 85 O s       :     3.219902  s :     3.219902
      pz      :     1.426719  p :     4.471425
      px      :     1.486088
      py      :     1.558618
      dz2     :     0.028161  d :     0.104908
      dxz     :     0.025145
      dyz     :     0.020777
      dx2y2   :     0.012270
      dxy     :     0.018556
      f0      :     0.002324  f :     0.020291
      f+1     :     0.003915
      f-1     :     0.004316
      f+2     :     0.002641
      f-2     :     0.002615
      f+3     :     0.001332
      f-3     :     0.003148
 86 H s       :     0.600764  s :     0.600764
      pz      :     0.183013  p :     0.408323
      px      :     0.112144
      py      :     0.113165
      dz2     :     0.030536  d :     0.097812
      dxz     :     0.025175
      dyz     :     0.025340
      dx2y2   :     0.007538
      dxy     :     0.009223
 87 H s       :     0.609608  s :     0.609608
      pz      :     0.087132  p :     0.392074
      px      :     0.194581
      py      :     0.110361
      dz2     :     0.012485  d :     0.092944
      dxz     :     0.022186
      dyz     :     0.005929
      dx2y2   :     0.026946
      dxy     :     0.025398
 88 O s       :     3.197452  s :     3.197452
      pz      :     1.444767  p :     4.476502
      px      :     1.539601
      py      :     1.492134
      dz2     :     0.014900  d :     0.088343
      dxz     :     0.017961
      dyz     :     0.023773
      dx2y2   :     0.008968
      dxy     :     0.022741
      f0      :     0.002041  f :     0.018613
      f+1     :     0.003185
      f-1     :     0.002924
      f+2     :     0.003156
      f-2     :     0.002656
      f+3     :     0.003524
      f-3     :     0.001127
 89 H s       :     0.616323  s :     0.616323
      pz      :     0.097121  p :     0.425953
      px      :     0.138003
      py      :     0.190830
      dz2     :     0.013870  d :     0.097414
      dxz     :     0.009155
      dyz     :     0.020396
      dx2y2   :     0.028631
      dxy     :     0.025361
 90 H s       :     0.621484  s :     0.621484
      pz      :     0.149819  p :     0.363718
      px      :     0.115345
      py      :     0.098555
      dz2     :     0.031393  d :     0.096112
      dxz     :     0.023529
      dyz     :     0.022415
      dx2y2   :     0.008423
      dxy     :     0.010352
 91 O s       :     3.215686  s :     3.215686
      pz      :     1.506910  p :     4.459147
      px      :     1.486820
      py      :     1.465417
      dz2     :     0.022824  d :     0.093971
      dxz     :     0.023118
      dyz     :     0.004801
      dx2y2   :     0.017852
      dxy     :     0.025376
      f0      :     0.000681  f :     0.019120
      f+1     :     0.005505
      f-1     :     0.002964
      f+2     :     0.003022
      f-2     :     0.000783
      f+3     :     0.004812
      f-3     :     0.001352
 92 H s       :     0.600666  s :     0.600666
      pz      :     0.172007  p :     0.382400
      px      :     0.122776
      py      :     0.087617
      dz2     :     0.030294  d :     0.091252
      dxz     :     0.024267
      dyz     :     0.018028
      dx2y2   :     0.009055
      dxy     :     0.009608
 93 H s       :     0.609942  s :     0.609942
      pz      :     0.087986  p :     0.354183
      px      :     0.103690
      py      :     0.162508
      dz2     :     0.008576  d :     0.092841
      dxz     :     0.006454
      dyz     :     0.021899
      dx2y2   :     0.030199
      dxy     :     0.025713
 94 O s       :     3.197539  s :     3.197539
      pz      :     1.544159  p :     4.490022
      px      :     1.380470
      py      :     1.565393
      dz2     :     0.016003  d :     0.067372
      dxz     :     0.019392
      dyz     :     0.004206
      dx2y2   :     0.003780
      dxy     :     0.023991
      f0      :     0.000178  f :     0.016131
      f+1     :     0.004774
      f-1     :     0.002231
      f+2     :     0.001457
      f-2     :     0.002691
      f+3     :     0.001838
      f-3     :     0.002962
 95 H s       :     0.626917  s :     0.626917
      pz      :     0.095815  p :     0.369961
      px      :     0.128849
      py      :     0.145298
      dz2     :     0.008334  d :     0.096796
      dxz     :     0.018740
      dyz     :     0.012125
      dx2y2   :     0.031902
      dxy     :     0.025696
 96 H s       :     0.634153  s :     0.634153
      pz      :     0.173950  p :     0.411185
      px      :     0.118831
      py      :     0.118404
      dz2     :     0.032984  d :     0.104390
      dxz     :     0.023238
      dyz     :     0.020417
      dx2y2   :     0.011688
      dxy     :     0.016063
 97 O s       :     3.227038  s :     3.227038
      pz      :     1.490740  p :     4.531355
      px      :     1.515935
      py      :     1.524680
      dz2     :     0.018521  d :     0.072240
      dxz     :     0.004216
      dyz     :     0.023939
      dx2y2   :     0.007226
      dxy     :     0.018338
      f0      :     0.001027  f :     0.016482
      f+1     :     0.003067
      f-1     :     0.004805
      f+2     :     0.002083
      f-2     :     0.000806
      f+3     :     0.000492
      f-3     :     0.004202
 98 H s       :     0.617427  s :     0.617427
      pz      :     0.090018  p :     0.374568
      px      :     0.166643
      py      :     0.117907
      dz2     :     0.009685  d :     0.095662
      dxz     :     0.020099
      dyz     :     0.008261
      dx2y2   :     0.031456
      dxy     :     0.026162
 99 H s       :     0.632933  s :     0.632933
      pz      :     0.156586  p :     0.360136
      px      :     0.089308
      py      :     0.114242
      dz2     :     0.031975  d :     0.092720
      dxz     :     0.019140
      dyz     :     0.024594
      dx2y2   :     0.007976
      dxy     :     0.009036
100 O s       :     3.198267  s :     3.198267
      pz      :     1.295174  p :     4.436613
      px      :     1.563018
      py      :     1.578420
      dz2     :     0.020803  d :     0.096693
      dxz     :     0.021393
      dyz     :     0.028392
      dx2y2   :     0.004536
      dxy     :     0.021569
      f0      :     0.002444  f :     0.017786
      f+1     :     0.001837
      f-1     :     0.005315
      f+2     :     0.000796
      f-2     :     0.005530
      f+3     :     0.000658
      f-3     :     0.001207
101 H s       :     0.613167  s :     0.613167
      pz      :     0.119117  p :     0.418703
      px      :     0.149014
      py      :     0.150572
      dz2     :     0.023539  d :     0.104298
      dxz     :     0.020447
      dyz     :     0.020491
      dx2y2   :     0.022205
      dxy     :     0.017616
102 H s       :     0.597282  s :     0.597282
      pz      :     0.135414  p :     0.338851
      px      :     0.093851
      py      :     0.109585
      dz2     :     0.026240  d :     0.090046
      dxz     :     0.025444
      dyz     :     0.028326
      dx2y2   :     0.005443
      dxy     :     0.004593
103 O s       :     3.176759  s :     3.176759
      pz      :     1.459966  p :     4.377901
      px      :     1.472014
      py      :     1.445920
      dz2     :     0.003848  d :     0.122253
      dxz     :     0.042343
      dyz     :     0.026016
      dx2y2   :     0.039134
      dxy     :     0.010912
      f0      :     0.003017  f :     0.020535
      f+1     :     0.001484
      f-1     :     0.000655
      f+2     :     0.007472
      f-2     :     0.001923
      f+3     :     0.003123
      f-3     :     0.002861
104 H s       :     0.614680  s :     0.614680
      pz      :     0.111375  p :     0.379743
      px      :     0.099243
      py      :     0.169125
      dz2     :     0.018838  d :     0.102208
      dxz     :     0.007994
      dyz     :     0.026485
      dx2y2   :     0.022964
      dxy     :     0.025928
105 H s       :     0.592460  s :     0.592460
      pz      :     0.153967  p :     0.466230
      px      :     0.220805
      py      :     0.091458
      dz2     :     0.022801  d :     0.096376
      dxz     :     0.025009
      dyz     :     0.011380
      dx2y2   :     0.019326
      dxy     :     0.017859
106 O s       :     3.197574  s :     3.197574
      pz      :     1.527469  p :     4.456421
      px      :     1.523956
      py      :     1.404996
      dz2     :     0.009989  d :     0.081031
      dxz     :     0.002616
      dyz     :     0.033414
      dx2y2   :     0.014237
      dxy     :     0.020775
      f0      :     0.000249  f :     0.017020
      f+1     :     0.002291
      f-1     :     0.003460
      f+2     :     0.003033
      f-2     :     0.002051
      f+3     :     0.001137
      f-3     :     0.004799
107 H s       :     0.631378  s :     0.631378
      pz      :     0.104515  p :     0.388838
      px      :     0.169528
      py      :     0.114795
      dz2     :     0.009033  d :     0.103786
      dxz     :     0.022373
      dyz     :     0.012240
      dx2y2   :     0.034987
      dxy     :     0.025154
108 H s       :     0.608156  s :     0.608156
      pz      :     0.156665  p :     0.409727
      px      :     0.096503
      py      :     0.156559
      dz2     :     0.025281  d :     0.092756
      dxz     :     0.013309
      dyz     :     0.022940
      dx2y2   :     0.013346
      dxy     :     0.017879
109 O s       :     3.199701  s :     3.199701
      pz      :     1.410659  p :     4.484811
      px      :     1.528108
      py      :     1.546043
      dz2     :     0.009063  d :     0.080580
      dxz     :     0.017995
      dyz     :     0.029375
      dx2y2   :     0.013527
      dxy     :     0.010620
      f0      :     0.002115  f :     0.016929
      f+1     :     0.000598
      f-1     :     0.003703
      f+2     :     0.003134
      f-2     :     0.004286
      f+3     :     0.000793
      f-3     :     0.002300
110 H s       :     0.625999  s :     0.625999
      pz      :     0.119553  p :     0.397671
      px      :     0.152267
      py      :     0.125851
      dz2     :     0.022906  d :     0.102647
      dxz     :     0.020759
      dyz     :     0.017092
      dx2y2   :     0.021839
      dxy     :     0.020051
111 H s       :     0.632891  s :     0.632891
      pz      :     0.124620  p :     0.356830
      px      :     0.093780
      py      :     0.138429
      dz2     :     0.025592  d :     0.093306
      dxz     :     0.016070
      dyz     :     0.025093
      dx2y2   :     0.013352
      dxy     :     0.013199
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 
634 Q 
635 Q 
636 Q 
637 Q 
638 Q 
639 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      6.2656     6.0000    -0.2656     3.9306     3.9306     0.0000
  1 H      0.8157     1.0000     0.1843     0.9470     0.9470    -0.0000
  2 H      0.8266     1.0000     0.1734     0.9721     0.9721     0.0000
  3 C      6.2526     6.0000    -0.2526     3.6786     3.6786     0.0000
  4 H      0.8013     1.0000     0.1987     0.9193     0.9193    -0.0000
  5 H      0.7315     1.0000     0.2685     0.9015     0.9015     0.0000
  6 C      6.4891     6.0000    -0.4891     3.6108     3.6108     0.0000
  7 H      0.8489     1.0000     0.1511     0.9544     0.9544     0.0000
  8 H      0.8023     1.0000     0.1977     0.9575     0.9575     0.0000
  9 C      6.0653     6.0000    -0.0653     3.6895     3.6895     0.0000
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531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
637 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
638 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
639 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9661 B(  0-C ,  2-H ) :   1.0659 B(  0-C ,  3-C ) :   0.7077 
B(  0-C , 14-O ) :   0.8143 B(  3-C ,  4-H ) :   0.9376 B(  3-C ,  5-H ) :   0.9237 
B(  3-C ,  6-C ) :   0.7226 B(  3-C ,  9-C ) :   0.1365 B(  3-C , 46-O ) :   0.1112 
B(  6-C ,  7-H ) :   1.0302 B(  6-C ,  8-H ) :   1.0662 B(  6-C ,  9-C ) :   0.6932 
B(  9-C , 10-H ) :   0.9704 B(  9-C , 11-H ) :   0.9791 B(  9-C , 12-O ) :   0.9583 
B( 12-O , 13-H ) :   0.9353 B( 14-O , 15-H ) :   0.9366 B( 16-O , 17-H ) :   0.9187 
B( 16-O , 18-H ) :   0.9441 B( 19-O , 20-H ) :   0.9798 B( 19-O , 21-H ) :   0.9367 
B( 22-O , 23-H ) :   0.9338 B( 22-O , 24-H ) :   0.9230 B( 25-O , 26-H ) :   0.9632 
B( 25-O , 27-H ) :   0.9528 B( 28-O , 29-H ) :   0.9727 B( 28-O , 30-H ) :   0.9559 
B( 31-O , 32-H ) :   0.8821 B( 31-O , 33-H ) :   0.9191 B( 34-O , 35-H ) :   0.9497 
B( 34-O , 36-H ) :   0.9611 B( 37-O , 38-H ) :   0.9117 B( 37-O , 39-H ) :   0.8982 
B( 40-O , 41-H ) :   0.9991 B( 40-O , 42-H ) :   0.8923 B( 43-O , 44-H ) :   0.9895 
B( 43-O , 45-H ) :   0.9564 B( 46-O , 47-H ) :   0.9695 B( 46-O , 48-H ) :   0.8277 
B( 49-O , 50-H ) :   0.9325 B( 49-O , 51-H ) :   0.9406 B( 52-O , 53-H ) :   0.9073 
B( 52-O , 54-H ) :   0.9459 B( 55-O , 56-H ) :   0.9703 B( 55-O , 57-H ) :   0.9501 
B( 58-O , 59-H ) :   0.9160 B( 58-O , 60-H ) :   0.9023 B( 61-O , 62-H ) :   0.9402 
B( 61-O , 63-H ) :   0.8677 B( 64-O , 65-H ) :   0.9752 B( 64-O , 66-H ) :   0.9544 
B( 67-O , 68-H ) :   0.9147 B( 67-O , 69-H ) :   0.9243 B( 70-O , 71-H ) :   0.8567 
B( 70-O , 72-H ) :   0.9018 B( 73-O , 74-H ) :   0.9440 B( 73-O , 75-H ) :   0.8646 
B( 76-O , 77-H ) :   0.8877 B( 76-O , 78-H ) :   0.8627 B( 79-O , 80-H ) :   0.9158 
B( 79-O , 81-H ) :   0.9074 B( 82-O , 83-H ) :   0.8970 B( 82-O , 84-H ) :   0.9117 
B( 85-O , 86-H ) :   0.8755 B( 85-O , 87-H ) :   0.9432 B( 88-O , 89-H ) :   0.8559 
B( 88-O , 90-H ) :   0.9360 B( 91-O , 92-H ) :   0.9187 B( 91-O , 93-H ) :   0.9257 
B( 94-O , 95-H ) :   0.9061 B( 94-O , 96-H ) :   0.9305 B( 97-O , 98-H ) :   0.9216 
B( 97-O , 99-H ) :   0.9684 B(100-O ,101-H ) :   0.8960 B(100-O ,102-H ) :   0.8954 
B(103-O ,104-H ) :   0.9423 B(103-O ,105-H ) :   0.8955 B(106-O ,107-H ) :   0.9675 
B(106-O ,108-H ) :   0.8963 B(109-O ,110-H ) :   0.9093 B(109-O ,111-H ) :   0.9796 


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

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

Total SCF time: 0 days 0 hours 12 min 26 sec 

Total time                  ....     746.166 sec
Sum of individual times     ....     725.788 sec  ( 97.3%)

Fock matrix formation       ....     648.112 sec  ( 86.9%)
  Split-RI-J                ....      52.911 sec  (  8.2% of F)
  Chain of spheres X        ....     549.380 sec  ( 84.8% of F)
  XC integration            ....      36.718 sec  (  5.7% of F)
    Basis function eval.    ....       6.638 sec  ( 18.1% of XC)
    Density eval.           ....      15.046 sec  ( 41.0% of XC)
    XC-Functional eval.     ....       0.314 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.894 sec  ( 24.2% of XC)
Diagonalization             ....      12.505 sec  (  1.7%)
Density matrix formation    ....       2.322 sec  (  0.3%)
Population analysis         ....       4.145 sec  (  0.6%)
Initial guess               ....       6.643 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.560 sec  (  1.8%)
SOSCF solution              ....      13.122 sec  (  1.8%)
Grid generation             ....      25.379 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1219.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2925.927144470677
-------------------------   --------------------



           ************************************************************
           *        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                  ...  640
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 ( 30.0 sec)
RI-J gradient            (SHARK) ... done ( 12.5 sec)
COSX-gradient                    ... done (144.5 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1584 FIXED CARTESIAN COORDINATES
   1   C   :    0.021839359    0.006951721   -0.007090351
   2   H   :   -0.003796728   -0.002373501    0.026174698
   3   H   :   -0.001360301    0.023059823   -0.010525461
   4   C   :   -0.004983388   -0.014293140    0.018424703
   5   H   :    0.008286258   -0.009485300   -0.021158171
   6   H   :   -0.001757116    0.008874344   -0.007284956
   7   C   :   -0.025031623    0.000026565    0.002989889
   8   H   :    0.006990865   -0.006538559    0.000469255
   9   H   :    0.020613453   -0.006167666   -0.000928981
  10   C   :    0.042022932   -0.004781045   -0.012958491
  11   H   :   -0.002369712    0.017080266    0.010486825
  12   H   :   -0.033710698    0.004014001   -0.018725959
  13   O   :    0.011342276   -0.030385078    0.017742147
  14   H   :   -0.010475975    0.016153383   -0.000836112
  15   O   :   -0.022275325   -0.012176571    0.004986241
  16   H   :    0.000954613   -0.000067717   -0.000203339
  17   O   :    0.001702933    0.007353959   -0.007422835
  18   H   :   -0.010394433   -0.014719237    0.001988589
  19   H   :    0.008599329    0.003364245    0.001890078
  20   O   :    0.005429227    0.036046413    0.006801745
  21   H   :    0.004058111   -0.028477042   -0.020083504
  22   H   :   -0.007232404   -0.011085989    0.007189196
  23   O   :   -0.015529900   -0.048211110   -0.008458564
  24   H   :    0.003073840    0.036202719    0.003861185
  25   H   :    0.011878676    0.013000141   -0.000884905
  26   O   :    0.025203409    0.016388659    0.002569046
  27   H   :   -0.015322468   -0.014563583    0.000997832
  28   H   :   -0.011636308    0.001865962   -0.001138545
  29   O   :   -0.009261726   -0.010010064    0.011315684
  30   H   :   -0.003238414    0.014339835   -0.016548834
  31   H   :    0.013117897    0.002767955    0.003959678
  32   O   :   -0.007193766   -0.029623956    0.020303570
  33   H   :    0.000279002    0.001257914   -0.010934669
  34   H   :    0.004645009    0.024692250   -0.016028115
  35   O   :   -0.003593925    0.011744267   -0.004834391
  36   H   :   -0.009978242   -0.021109164   -0.008144822
  37   H   :    0.015266397    0.004985995    0.008101354
  38   O   :    0.007099319   -0.003106283   -0.005295217
  39   H   :    0.005958472   -0.000913836   -0.004661671
  40   H   :   -0.009646819    0.001555032    0.008775012
  41   O   :   -0.029675806   -0.004410064    0.019989637
  42   H   :    0.023517357   -0.004010980   -0.026955286
  43   H   :    0.006211009    0.004825109    0.002449313
  44   O   :   -0.004132373   -0.019258682   -0.032521179
  45   H   :   -0.002632776    0.008026101    0.024057425
  46   H   :    0.002387375    0.011170556    0.007269333
  47   O   :   -0.008904685    0.009959817   -0.004578107
  48   H   :   -0.001615483   -0.014490331    0.016069695
  49   H   :   -0.003666124    0.003789409   -0.010520492
  50   O   :   -0.012794004   -0.004530345   -0.007433498
  51   H   :   -0.002570124   -0.004588213    0.008567282
  52   H   :   -0.002722785    0.004503639   -0.002050758
  53   O   :    0.027792209    0.049213509   -0.020257862
  54   H   :   -0.007041536   -0.008520658    0.001161625
  55   H   :   -0.019494900   -0.028426394    0.002997448
  56   O   :    0.006591548    0.012078532    0.023348947
  57   H   :    0.028477069   -0.014621636    0.021942898
  58   H   :   -0.038574342   -0.002961283   -0.035287826
  59   O   :   -0.012112292   -0.041954796    0.003046401
  60   H   :    0.019880002    0.015490862    0.003148671
  61   H   :   -0.007230402    0.018894184   -0.000888800
  62   O   :   -0.006652340   -0.034477164    0.021112035
  63   H   :    0.011228109    0.021663606    0.011829733
  64   H   :    0.009489422   -0.001918179   -0.019930890
  65   O   :    0.010343823   -0.015105169   -0.002728671
  66   H   :   -0.009651375    0.006682903    0.001290162
  67   H   :   -0.000692714    0.011714650    0.007044908
  68   O   :    0.003563118   -0.007913521    0.011811161
  69   H   :   -0.001931994    0.002614030   -0.001303728
  70   H   :    0.000538395    0.001373264    0.002628374
  71   O   :    0.004286077    0.000471740   -0.015170611
  72   H   :    0.006635451    0.005994267    0.014177374
  73   H   :    0.003930347   -0.001885622    0.006931486
  74   O   :    0.066108845   -0.002548126   -0.030322943
  75   H   :   -0.060910215   -0.012080787    0.015639239
  76   H   :   -0.019041465    0.014997888    0.014676596
  77   O   :    0.005857640   -0.010283230    0.004196249
  78   H   :    0.001052686    0.012921834   -0.008437067
  79   H   :   -0.000554048   -0.001676111    0.005709527
  80   O   :   -0.009186839    0.008117015    0.004193925
  81   H   :   -0.000949812   -0.003701908    0.008011592
  82   H   :    0.004230872   -0.002912412   -0.000975372
  83   O   :    0.005535299    0.007787360   -0.004032972
  84   H   :    0.004951129   -0.014103394   -0.008845433
  85   H   :   -0.000158991    0.002642346   -0.000624638
  86   O   :    0.021206206    0.002127521   -0.001418633
  87   H   :   -0.012050211    0.005443966    0.008478630
  88   H   :   -0.017175796   -0.000836565    0.001741912
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 368   Q   :    0.023810443    0.008595908    0.270406935
 369   Q   :   -0.143234995   -0.194011974   -0.141093775
 370   Q   :    0.120209363    0.172552104   -0.127847534
 371   Q   :   -0.217463204    0.002536396   -0.135854278
 372   Q   :    0.243350962    0.177010539   -0.057473759
 373   Q   :   -0.024431125   -0.182358365    0.181858887
 374   Q   :    0.163491380    0.178268334    0.181337174
 375   Q   :   -0.099944106    0.048944013   -0.242186234
 376   Q   :   -0.053996425   -0.234823379    0.071665614
 377   Q   :   -0.201239726    0.219594714   -0.038682918
 378   Q   :    0.118690961   -0.059302033    0.223436896
 379   Q   :    0.075621524   -0.160815208   -0.181278356
 380   Q   :    0.258671003    0.002646041    0.151430241
 381   Q   :   -0.194352496    0.158782033    0.065572174
 382   Q   :   -0.070046142   -0.161390507   -0.211746229
 383   Q   :    0.198262485    0.086093191    0.224562434
 384   Q   :    0.037088733    0.091510935   -0.280538866
 385   Q   :   -0.237764259   -0.179045381    0.059688663
 386   Q   :    0.092688158    0.261262358   -0.065332896
 387   Q   :   -0.063783590   -0.191318021   -0.153564518
 388   Q   :   -0.032907675   -0.060593159    0.217050716
 389   Q   :   -0.287205638   -0.010655244   -0.015871814
 390   Q   :    0.136561951    0.264667387    0.017654385
 391   Q   :    0.147645960   -0.257248138    0.002692207
 392   Q   :   -0.017421622   -0.277744073   -0.004393610
 393   Q   :    0.204868492    0.162140604   -0.126689479
 394   Q   :   -0.196861192    0.115862247    0.132704235
 395   Q   :    0.145760619    0.043037224   -0.229246026
 396   Q   :   -0.270430659    0.012596864    0.021447983
 397   Q   :    0.127499124   -0.051944168    0.202484676
 398   Q   :   -0.176746547    0.071710052   -0.179177163
 399   Q   :    0.279872648   -0.029303659   -0.071204196
 400   Q   :   -0.103009125   -0.050950991    0.256131329
 401   Q   :    0.230037906   -0.104386299    0.077851897
 402   Q   :   -0.229604312   -0.116613741   -0.116668467
 403   Q   :    0.006523531    0.217631102    0.045581736
 404   Q   :    0.163001591    0.044122594    0.178318585
 405   Q   :   -0.028045114   -0.212262848   -0.180291788
 406   Q   :   -0.135110940    0.182285385    0.000566563
 407   Q   :    0.067110947   -0.281089377    0.049891786
 408   Q   :   -0.160007403    0.146814983    0.128520898
 409   Q   :    0.087501348    0.120442644   -0.179514419
 410   Q   :   -0.120377149    0.236707881   -0.156757423
 411   Q   :    0.235934309   -0.090851488   -0.025074770
 412   Q   :   -0.122246304   -0.134524608    0.172485087
 413   Q   :   -0.193051788   -0.072345016   -0.185753757
 414   Q   :    0.013783772   -0.100016700    0.259480350
 415   Q   :    0.168478748    0.162411700   -0.067374052
 416   Q   :    0.185015349    0.220776253   -0.053784899
 417   Q   :   -0.016196409   -0.253367586   -0.092224628
 418   Q   :   -0.156299528    0.033028893    0.163167080
 419   Q   :   -0.037330993    0.054779181    0.263915143
 420   Q   :    0.179355828    0.084477865   -0.167438770
 421   Q   :   -0.156010534   -0.127697395   -0.103668435
 422   Q   :   -0.239446740    0.150159926    0.076357422
 423   Q   :    0.240641223    0.115027419   -0.040768662
 424   Q   :    0.001870697   -0.256856838   -0.022276059
 425   Q   :    0.141341795   -0.126473549    0.162556814
 426   Q   :   -0.124758681    0.285770451    0.066743438
 427   Q   :   -0.020799963   -0.153083915   -0.235648199
 428   Q   :   -0.246772367   -0.025111926   -0.071197172
 429   Q   :    0.078218659    0.184242872    0.170115386
 430   Q   :    0.163212336   -0.162596158   -0.102055013
 431   Q   :    0.233864546    0.025421695   -0.055382603
 432   Q   :   -0.165273873   -0.192354216   -0.089636747
 433   Q   :   -0.076928123    0.174963630    0.141601373
 434   Q   :    0.157910785   -0.133567608    0.187187263
 435   Q   :   -0.080372723   -0.085417673   -0.278107197
 436   Q   :   -0.082535346    0.218676161    0.081870574
 437   Q   :   -0.167419035   -0.050536422    0.190240560
 438   Q   :    0.142504868    0.217271104   -0.046227752
 439   Q   :    0.022181373   -0.172186927   -0.147877565
 440   Q   :   -0.052358523   -0.169652676    0.212013149
 441   Q   :   -0.157036720    0.231631401   -0.075497405
 442   Q   :    0.210112230   -0.063268641   -0.144836601
 443   Q   :    0.110158724    0.108617025    0.238673718
 444   Q   :   -0.170320851   -0.217480933   -0.015576695
 445   Q   :    0.070342553    0.112092433   -0.215119001
 446   Q   :   -0.093316808   -0.168746614    0.203062387
 447   Q   :   -0.173740407    0.178837170   -0.145528492
 448   Q   :    0.262530619   -0.010314491   -0.060222593
 449   Q   :   -0.238282064    0.021798046    0.113919981
 450   Q   :    0.270488228   -0.127206459    0.078807538
 451   Q   :   -0.029826426    0.104786247   -0.190117122
 452   Q   :   -0.282804403   -0.074724148   -0.002707976
 453   Q   :    0.062791640    0.260533499   -0.086665992
 454   Q   :    0.211711667   -0.186244084    0.095163587
 455   Q   :   -0.108308114   -0.179335252   -0.171090992
 456   Q   :    0.250799966   -0.057111279    0.137630645
 457   Q   :   -0.135095632    0.232464083    0.034973554
 458   Q   :   -0.088261156   -0.054786580    0.298564214
 459   Q   :   -0.125032481   -0.106801476   -0.220868842
 460   Q   :    0.208424925    0.165311831   -0.068268861
 461   Q   :   -0.156294789    0.213322768   -0.105408383
 462   Q   :   -0.044887799   -0.298519796   -0.081318874
 463   Q   :    0.207542666    0.087730176    0.197043375
 464   Q   :    0.209870770   -0.117628187   -0.142649451
 465   Q   :   -0.258494371    0.017482953   -0.033727691
 466   Q   :    0.053271187    0.092789087    0.172996566
 467   Q   :   -0.068811180   -0.290599025    0.060317489
 468   Q   :    0.123047880    0.178623913    0.182398423
 469   Q   :   -0.050440835    0.102723387   -0.250143871
 470   Q   :    0.048712704    0.046629972   -0.280519073
 471   Q   :   -0.226387426    0.106254085    0.136179448
 472   Q   :    0.176282186   -0.156081884    0.141082874
 473   Q   :   -0.111241843   -0.217137884    0.178819491
 474   Q   :    0.157667567    0.227880171    0.085510642
 475   Q   :   -0.055297952   -0.003481770   -0.260045246
 476   Q   :    0.212914555   -0.023718298   -0.194995886
 477   Q   :   -0.005784354    0.304143430    0.165161609
 478   Q   :   -0.221606802   -0.266910301    0.029133712
 479   Q   :   -0.008777994   -0.244792433    0.159376308
 480   Q   :   -0.007869771    0.257121033    0.117105181
 481   Q   :    0.014042634   -0.014034306   -0.279922698
 482   Q   :    0.268117928    0.044947479   -0.121365701
 483   Q   :   -0.141437539    0.153734004    0.125081157
 484   Q   :   -0.123863652   -0.203475924   -0.016300118
 485   Q   :   -0.078907962    0.161227416   -0.203481706
 486   Q   :    0.148382412    0.034557799    0.235212442
 487   Q   :   -0.063862566   -0.188731560   -0.027897038
 488   Q   :    0.148557489   -0.116559729   -0.223072852
 489   Q   :   -0.335250891    0.036573027   -0.036590998
 490   Q   :    0.195272230    0.085018633    0.251478132
 491   Q   :    0.210589294    0.190932043   -0.086459737
 492   Q   :    0.008903671   -0.302240868   -0.006402532
 493   Q   :   -0.223144360    0.112531629    0.094296797
 494   Q   :    0.196241031   -0.103287663   -0.080761768
 495   Q   :   -0.075311651    0.240904674    0.006056024
 496   Q   :   -0.123452962   -0.123821231    0.077152654
 497   Q   :    0.035008613   -0.279754099    0.126903607
 498   Q   :   -0.158386546    0.184408340    0.148108436
 499   Q   :    0.115413226    0.088801060   -0.276878859
 500   Q   :   -0.115206469    0.249837228    0.131650969
 501   Q   :   -0.211775544   -0.111900001   -0.231132088
 502   Q   :    0.317507630   -0.137223396    0.103333932
 503   Q   :   -0.254915406   -0.002818688    0.176932056
 504   Q   :    0.049433631   -0.242057180   -0.185687109
 505   Q   :    0.203800851    0.247032944    0.010455110
 506   Q   :   -0.220877370   -0.172467067    0.056800630
 507   Q   :    0.266539075   -0.040029677    0.141095650
 508   Q   :   -0.029464300    0.209990457   -0.194818780
 509   Q   :   -0.062775705   -0.251264010    0.088445533
 510   Q   :    0.221576335    0.084326164   -0.157473560
 511   Q   :   -0.159311432    0.178854290    0.081189240
 512   Q   :    0.195929176    0.081254582   -0.149188811
 513   Q   :    0.005924912   -0.143689139    0.189386555
 514   Q   :   -0.186157524    0.079764599   -0.041470004
 515   Q   :   -0.070844369    0.312524050    0.061239710
 516   Q   :   -0.073112712   -0.185341518    0.204375950
 517   Q   :    0.145159172   -0.132334655   -0.279080216
 518   Q   :   -0.114535679   -0.183800798    0.196735374
 519   Q   :    0.089945324    0.265987331    0.080365719
 520   Q   :    0.032757288   -0.069217354   -0.280445628
 521   Q   :   -0.162495769   -0.132822456    0.058666697
 522   Q   :    0.132948796    0.059161953   -0.237405051
 523   Q   :    0.040060871    0.078506443    0.179028668
 524   Q   :   -0.274462410   -0.049944418   -0.014506339
 525   Q   :    0.134502579    0.061891016   -0.225389012
 526   Q   :    0.136253779   -0.018273856    0.240948372
 527   Q   :   -0.227815857   -0.042966814    0.096590990
 528   Q   :    0.098264376   -0.041488426   -0.228532339
 529   Q   :    0.122265163    0.081077867    0.128912167
 530   Q   :    0.000755463   -0.202054982    0.133972607
 531   Q   :    0.148085315    0.195753065   -0.013032815
 532   Q   :   -0.141587128    0.008099089   -0.122757729
 533   Q   :    0.189575650    0.239682709   -0.118104152
 534   Q   :    0.082337760   -0.250453747    0.107097263
 535   Q   :   -0.278145174    0.012689314    0.005148979
 536   Q   :   -0.191923722    0.199728818    0.019532945
 537   Q   :    0.047842826   -0.160311734   -0.221667998
 538   Q   :    0.131868085   -0.047882546    0.196736513
 539   Q   :   -0.079000663    0.287683786   -0.085475038
 540   Q   :    0.061546704   -0.035759029    0.307068601
 541   Q   :    0.027092648   -0.243110446   -0.216636400
 542   Q   :   -0.202679350    0.140155005    0.112024270
 543   Q   :    0.222546235    0.065891457   -0.087568576
 544   Q   :   -0.020351297   -0.197890590   -0.017078628
 545   Q   :   -0.133944558   -0.082743996    0.197643756
 546   Q   :   -0.076937934    0.019457700   -0.259364020
 547   Q   :    0.212525514    0.072526277    0.054965559
 548   Q   :   -0.028838906    0.223131242   -0.193047780
 549   Q   :   -0.107164766   -0.219201953   -0.013529995
 550   Q   :    0.139202306    0.008982005    0.205480094
 551   Q   :    0.229259215   -0.007296839    0.130325550
 552   Q   :   -0.256255586   -0.127294036    0.090184720
 553   Q   :    0.021559020    0.139610087   -0.237266701
 554   Q   :    0.038603204   -0.269864273   -0.000451699
 555   Q   :    0.077098236    0.185827296    0.184681232
 556   Q   :   -0.114895419    0.079284711   -0.184417237
 557   Q   :   -0.160265391    0.199431331   -0.134596519
 558   Q   :    0.289172036   -0.027299931   -0.082001390
 559   Q   :   -0.132745588   -0.173570390    0.222412359
 560   Q   :    0.259148697    0.130991581    0.122113688
 561   Q   :   -0.234986038   -0.083233320    0.160982982
 562   Q   :   -0.017775705   -0.036741461   -0.279771779
 563   Q   :   -0.039169270   -0.188584031   -0.179747919
 564   Q   :   -0.068699863    0.279019662   -0.014339552
 565   Q   :    0.098592319   -0.085487916    0.197488493
 566   Q   :    0.010167224    0.148303053   -0.225494396
 567   Q   :    0.223682960   -0.111475585    0.151505360
 568   Q   :   -0.237951513   -0.028802540    0.080009579
 569   Q   :    0.244569748    0.054128025    0.120571337
 570   Q   :   -0.230540775    0.045317685    0.119893959
 571   Q   :   -0.005030442   -0.098264036   -0.237231271
 572   Q   :   -0.164345312    0.195891629    0.117977755
 573   Q   :    0.172338051   -0.187826811    0.120952509
 574   Q   :   -0.010018808   -0.007742415   -0.232972967
 575   Q   :   -0.105553219   -0.182977466   -0.140460382
 576   Q   :   -0.129597863    0.153629401    0.198606680
 577   Q   :    0.230642080    0.031844701   -0.064025512
 578   Q   :   -0.247822026    0.021521897    0.188064581
 579   Q   :    0.247660291   -0.011799197    0.127786677
 580   Q   :   -0.002899322   -0.011948475   -0.319473843
 581   Q   :   -0.038788630   -0.000647541   -0.282948842
 582   Q   :    0.225296242    0.136357932    0.125503590
 583   Q   :   -0.187385321   -0.138074066    0.159821945
 584   Q   :    0.137587302   -0.062141680   -0.230507273
 585   Q   :   -0.151707722    0.190715517    0.085327364
 586   Q   :    0.013374021   -0.116385236    0.161570278
 587   Q   :    0.224875443   -0.177250041    0.081164059
 588   Q   :    0.007978947    0.122923174   -0.244371510
 589   Q   :   -0.245250547    0.052437867    0.159975205
 590   Q   :    0.217149716   -0.170216232    0.050904551
 591   Q   :    0.011421535    0.265697143   -0.062186571
 592   Q   :   -0.232374830   -0.102533196    0.012009336
 593   Q   :   -0.133956047    0.189450546   -0.109405747
 594   Q   :    0.201279856   -0.157389351   -0.112091401
 595   Q   :   -0.062001053   -0.041991163    0.224734234
 596   Q   :   -0.234281148   -0.152537036   -0.102538082
 597   Q   :   -0.040274587    0.256003792    0.172834050
 598   Q   :    0.273017422   -0.098136755   -0.066842703
 599   Q   :    0.248085423   -0.149251278   -0.013558072
 600   Q   :   -0.039548816    0.291986500   -0.145624662
 601   Q   :   -0.210964485   -0.138787020    0.155510400
 602   Q   :   -0.049303010   -0.005852834   -0.236603888
 603   Q   :    0.117621874    0.194731464    0.151471442
 604   Q   :   -0.072595846   -0.202186880    0.089658181
 605   Q   :   -0.217870640    0.166327780    0.066846708
 606   Q   :    0.179306758   -0.111572538    0.222070595
 607   Q   :    0.040731534   -0.044712844   -0.284660800
 608   Q   :    0.233580234   -0.137410726   -0.004957707
 609   Q   :   -0.149778754    0.093021176   -0.205517532
 610   Q   :   -0.071768455    0.052348620    0.198648055
 611   Q   :    0.183786998    0.220340959    0.010057099
 612   Q   :   -0.243543971    0.001683468   -0.133661334
 613   Q   :    0.056127739   -0.226379397    0.131206172
 614   Q   :   -0.242351986   -0.065818138    0.138268129
 615   Q   :    0.118074349    0.283601083   -0.055281445
 616   Q   :    0.121151507   -0.222704653   -0.084847740
 617   Q   :    0.198167764   -0.049501305    0.168710799
 618   Q   :    0.030297401    0.237369001   -0.175114198
 619   Q   :   -0.229658746   -0.179900565   -0.006681151
 620   Q   :    0.220922595   -0.169157950    0.122093475
 621   Q   :   -0.018543624    0.069866555   -0.260982706
 622   Q   :   -0.199020660    0.098031292    0.148220823
 623   Q   :   -0.075431019    0.233639370   -0.164360829
 624   Q   :    0.015389515    0.007943643    0.272778688
 625   Q   :    0.066150949   -0.233331487   -0.117535121
 626   Q   :    0.277085088    0.006496995    0.105796157
 627   Q   :   -0.075388340    0.090808988   -0.202341081
 628   Q   :   -0.196725205   -0.099248804    0.109977049
 629   Q   :    0.111601858    0.221347850   -0.079452709
 630   Q   :    0.004925893   -0.231669119   -0.112934625
 631   Q   :   -0.099758546    0.006721560    0.194541406
 632   Q   :    0.102959219    0.082509430   -0.227263776
 633   Q   :    0.081238791    0.039668405    0.276584446
 634   Q   :   -0.181317884   -0.108919671   -0.034320108
 635   Q   :    0.042887039    0.286471422   -0.118785142
 636   Q   :   -0.134500538   -0.221721228   -0.072502355
 637   Q   :    0.091744241   -0.064364359    0.188685039
 638   Q   :    0.018129133   -0.128276226    0.255160375
 639   Q   :   -0.104361177   -0.138665198   -0.231717644
 640   Q   :    0.067263422    0.260722055   -0.027372553

Difference to translation invariance:
           :    0.0007068641   -0.0005126120    0.0001722243

Difference to rotation invariance:
           :    0.0194350794    0.0114205535   -0.0251651079

Norm of the cartesian gradient     ...    6.3540251641
RMS gradient                       ...    0.1450101214
MAX gradient                       ...    0.3352508906

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

Total SCF gradient time            ...      232.918 sec

One electron gradient       ....      30.044 sec  ( 12.9%)
RI-J Coulomb gradient       ....      12.517 sec  (  5.4%)
COSX gradient               ....     144.507 sec  ( 62.0%)
XC gradient                 ....      18.446 sec  (  7.9%)

Maximum memory used throughout the entire SCFGRAD-calculation: 887.9 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                                         ... final011.orca.gbw
Electron density                                ... final011.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.163628, 20.047797 22.472646)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.04500      -0.88244       1.56810
Nuclear contribution   :      0.18656       5.16023       1.85454
                        -----------------------------------------
Total Dipole Moment    :      1.23156       4.27778       3.42264
                        -----------------------------------------
Magnitude (a.u.)       :      5.61522
Magnitude (Debye)      :     14.27275



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001946     0.001262     0.001206 
Rotational constants in MHz :    58.348523    37.823201    36.145874 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -4.896344     0.017614    -2.748850 
x,y,z [Debye]:   -12.445517     0.044770    -6.987022 

 

Timings for individual modules:

Sum of individual times         ...     1002.833 sec (=  16.714 min)
GTO integral calculation        ...       14.312 sec (=   0.239 min)   1.4 %
SCF iterations                  ...      750.942 sec (=  12.516 min)  74.9 %
SCF Gradient evaluation         ...      237.579 sec (=   3.960 min)  23.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 16 minutes 50 seconds 903 msec
