
                                 *****************
                                 * 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 = final018.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.91  9.79  9.08  #1
| 28>   H  10.21  9.42  8.4  #2
| 29>   H  11.63  9.02  9.37  #3
| 30>   C  10.15  10.44  10.29  #4
| 31>   H  9.5  11.29  9.98  #5
| 32>   H  9.6  9.61  10.76  #6
| 33>   C  11.18  10.94  11.32  #7
| 34>   H  11.45  11.89  11.1  #8
| 35>   H  12.17  10.44  11.26  #9
| 36>   C  10.86  10.9  12.8  #10
| 37>   H  11.08  9.86  13.06  #11
| 38>   H  9.95  11.24  13.1  #12
| 39>   O  11.77  11.71  13.46  #13
| 40>   H  11.5  12.66  13.28  #14
| 41>   O  11.68  10.74  8.32  #15
| 42>   H  11.13  11.55  8.21  #16
| 43>   O  7.49  10.28  13.35  #17
| 44>   H  6.59  9.94  13.6  #18
| 45>   H  7.33  11.05  12.84  #19
| 46>   O  13.06  14.22  11.45  #20
| 47>   H  13.59  13.67  10.83  #21
| 48>   H  13.78  14.64  12.02  #22
| 49>   O  8.4  11.4  15.82  #23
| 50>   H  9.02  12.04  15.56  #24
| 51>   H  8.01  11.05  15  #25
| 52>   O  7.86  12.82  12.16  #26
| 53>   H  7.96  13.47  12.86  #27
| 54>   H  8.45  13.07  11.46  #28
| 55>   O  14.91  9.78  10.29  #29
| 56>   H  15.67  9.22  10.19  #30
| 57>   H  14.61  9.87  9.38  #31
| 58>   O  10.19  13.81  15.64  #32
| 59>   H  10.24  14.6  16.16  #33
| 60>   H  10.96  13.22  15.85  #34
| 61>   O  8.29  15.86  17.41  #35
| 62>   H  8.48  15.07  17.98  #36
| 63>   H  8.74  16.62  17.88  #37
| 64>   O  10.97  13.97  8.07  #38
| 65>   H  10.31  14.26  7.38  #39
| 66>   H  11.4  14.72  8.53  #40
| 67>   O  5.15  9.14  14.57  #41
| 68>   H  4.59  9.83  14.76  #42
| 69>   H  4.89  8.6  15.31  #43
| 70>   O  13.39  13.57  6.58  #44
| 71>   H  13.66  12.68  6.33  #45
| 72>   H  12.49  13.51  7.04  #46
| 73>   O  14.65  14.96  13.53  #47
| 74>   H  14.56  14.3  14.22  #48
| 75>   H  14.63  15.79  13.97  #49
| 76>   O  12.75  16.05  9.34  #50
| 77>   H  13.15  15.38  9.98  #51
| 78>   H  13.37  16.09  8.56  #52
| 79>   O  7.48  15.27  14.27  #53
| 80>   H  7.8  16.12  13.81  #54
| 81>   H  8.24  14.86  14.61  #55
| 82>   O  5.31  12.08  11.4  #56
| 83>   H  4.48  12.31  11.76  #57
| 84>   H  5.84  12.78  11.77  #58
| 85>   O  10.16  16.85  15.12  #59
| 86>   H  9.32  16.63  15.5  #60
| 87>   H  10.32  16.36  14.3  #61
| 88>   O  16.8  11.57  8.91  #62
| 89>   H  17.4  12.17  8.37  #63
| 90>   H  17.37  10.78  9.08  #64
| 91>   O  8.2  12.04  7.24  #65
| 92>   H  8.65  11.67  6.43  #66
| 93>   H  7.77  11.34  7.76  #67
| 94>   O  9.25  7.91  13.15  #68
| 95>   H  8.58  8.65  13.08  #69
| 96>   H  8.81  7.12  13.43  #70
| 97>   O  6.72  9.88  17.25  #71
| 98>   H  7.28  10.59  16.95  #72
| 99>   H  5.9  10.44  17.39  #73
|100>   O  10.64  14.2  12.94  #74
|101>   H  10.72  14.17  13.92  #75
|102>   H  11.41  14.58  12.56  #76
|103>   O  10.47  6.64  10.71  #77
|104>   H  10.26  5.83  10.24  #78
|105>   H  9.74  6.95  11.27  #79
|106>   O  9.26  13.99  10.25  #80
|107>   H  9.85  14.16  11.03  #81
|108>   H  9.88  13.78  9.57  #82
|109>   O  9.12  6.61  7.92  #83
|110>   H  9.32  6.86  8.84  #84
|111>   H  9.78  5.96  7.64  #85
|112>   O  14.61  13.05  9.46  #86
|113>   H  14.03  12.9  8.68  #87
|114>   H  15.09  12.22  9.49  #88
|115>   O  14.52  11.13  12.73  #89
|116>   H  13.65  11.38  13.06  #90
|117>   H  14.41  10.76  11.83  #91
|118>   O  12.42  11.95  16.05  #92
|119>   H  12.34  11.29  15.31  #93
|120>   H  12.53  11.37  16.82  #94
|121>   O  12.24  9.82  5.72  #95
|122>   H  12.38  9.79  6.68  #96
|123>   H  11.38  9.34  5.63  #97
|124>   O  10.65  7.47  15.37  #98
|125>   H  10.28  7.66  14.52  #99
|126>   H  11.37  8.09  15.37  #100
|127>   O  14.8  9.84  7.4  #101
|128>   H  15.37  10.58  7.16  #102
|129>   H  15.12  9.23  6.76  #103
|130>   O  4.67  9.17  11.83  #104
|131>   H  4.69  8.98  12.8  #105
|132>   H  4.81  10.09  11.74  #106
|133>   O  9.9  8.28  5.72  #107
|134>   H  9.64  7.7  6.49  #108
|135>   H  9.77  7.69  4.93  #109
|136>   O  16.71  7.54  10.08  #110
|137>   H  16.76  7.12  11  #111
|138>   H  17.55  7.25  9.68  #112
|139>   Q  0.6645  3.78$  14.38$  10.08$
|140>   Q  0.6645  4.69$  13.48$  9.39$
|141>   Q  -1.3290  4.35$  14.2$  9.54$
|142>   Q  0.6645  7.9$  15.09$  20.2$
|143>   Q  0.6645  8$  16.5$  20.81$
|144>   Q  -1.3290  7.98$  15.64$  20.82$
|145>   Q  0.6645  16.35$  15.38$  12.63$
|146>   Q  0.6645  17.13$  14.16$  11.96$
|147>   Q  -1.3290  17.03$  14.89$  12.42$
|148>   Q  0.6645  8.85$  12.9$  18.55$
|149>   Q  0.6645  7.5$  13.12$  19.02$
|150>   Q  -1.3290  8.26$  13.35$  18.91$
|151>   Q  0.6645  13.92$  12.68$  19.47$
|152>   Q  0.6645  14.95$  11.95$  20.49$
|153>   Q  -1.3290  14.58$  12.16$  19.74$
|154>   Q  0.6645  5.71$  15.07$  13.23$
|155>   Q  0.6645  4.12$  14.75$  13.17$
|156>   Q  -1.3290  4.93$  14.96$  12.87$
|157>   Q  0.6645  3.69$  15.38$  4.5$
|158>   Q  0.6645  4.13$  15.96$  5.83$
|159>   Q  -1.3290  4.25$  15.71$  5.05$
|160>   Q  0.6645  17.75$  9.54$  14.14$
|161>   Q  0.6645  18.93$  10.07$  14.77$
|162>   Q  -1.3290  18.54$  9.61$  14.19$
|163>   Q  0.6645  15.01$  11.52$  4.53$
|164>   Q  0.6645  13.64$  11.01$  5.22$
|165>   Q  -1.3290  14.33$  11.53$  5.03$
|166>   Q  0.6645  19.13$  10.21$  4.26$
|167>   Q  0.6645  20.09$  11.38$  4.01$
|168>   Q  -1.3290  19.81$  10.61$  3.9$
|169>   Q  0.6645  19.51$  6.53$  8.27$
|170>   Q  0.6645  19.06$  5.44$  9.14$
|171>   Q  -1.3290  18.91$  6.13$  8.71$
|172>   Q  0.6645  13.55$  8.94$  18.49$
|173>   Q  0.6645  14.16$  10.48$  18.64$
|174>   Q  -1.3290  13.87$  9.72$  18.26$
|175>   Q  0.6645  16.3$  16.55$  15.73$
|176>   Q  0.6645  14.98$  16.67$  16.4$
|177>   Q  -1.3290  15.54$  16.89$  15.83$
|178>   Q  0.6645  12.06$  20.06$  8.64$
|179>   Q  0.6645  11.53$  20.9$  7.45$
|180>   Q  -1.3290  11.61$  20.2$  7.92$
|181>   Q  0.6645  15.39$  12.49$  16.62$
|182>   Q  0.6645  14.02$  12.8$  16.02$
|183>   Q  -1.3290  14.78$  13.01$  16.31$
|184>   Q  0.6645  9.62$  10.26$  5.36$
|185>   Q  0.6645  10.42$  11.35$  4.65$
|186>   Q  -1.3290  9.71$  10.97$  4.94$
|187>   Q  0.6645  7.35$  9.51$  1.3$
|188>   Q  0.6645  8.48$  8.98$  2.13$
|189>   Q  -1.3290  7.68$  9.06$  1.93$
|190>   Q  0.6645  5.5$  14.58$  18.9$
|191>   Q  0.6645  5.23$  13.74$  20.11$
|192>   Q  -1.3290  5.45$  13.87$  19.31$
|193>   Q  0.6645  11.13$  15.04$  5.51$
|194>   Q  0.6645  12.62$  14.99$  5.7$
|195>   Q  -1.3290  11.93$  15.35$  5.42$
|196>   Q  0.6645  13.55$  16.97$  4.5$
|197>   Q  0.6645  14.21$  17.36$  3.2$
|198>   Q  -1.3290  14.08$  16.88$  3.88$
|199>   Q  0.6645  13.99$  8.75$  21.59$
|200>   Q  0.6645  14.58$  7.6$  20.87$
|201>   Q  -1.3290  14.01$  8.19$  20.97$
|202>   Q  0.6645  9.14$  12.34$  21.12$
|203>   Q  0.6645  10.28$  11.39$  21.76$
|204>   Q  -1.3290  9.96$  12.03$  21.22$
|205>   Q  0.6645  13.94$  6.96$  6.98$
|206>   Q  0.6645  13.36$  8.03$  6.02$
|207>   Q  -1.3290  13.59$  7.25$  6.28$
|208>   Q  0.6645  9.67$  19.31$  10.26$
|209>   Q  0.6645  8.6$  20.23$  10.65$
|210>   Q  -1.3290  9.4$  19.96$  10.68$
|211>   Q  0.6645  6.88$  18.15$  4.71$
|212>   Q  0.6645  5.53$  17.52$  4.3$
|213>   Q  -1.3290  6.03$  18.12$  4.64$
|214>   Q  0.6645  6.64$  16.09$  9.65$
|215>   Q  0.6645  6.01$  15.89$  10.91$
|216>   Q  -1.3290  6.51$  16.27$  10.43$
|217>   Q  0.6645  14.75$  18.65$  6.1$
|218>   Q  0.6645  16.17$  19.3$  6.32$
|219>   Q  -1.3290  15.35$  19.25$  6.01$
|220>   Q  0.6645  15.82$  14.42$  8.68$
|221>   Q  0.6645  16.29$  15.35$  7.52$
|222>   Q  -1.3290  16.16$  15.13$  8.35$
|223>   Q  0.6645  6.24$  12.75$  6.39$
|224>   Q  0.6645  5.21$  13.76$  6.01$
|225>   Q  -1.3290  5.58$  13.23$  6.52$
|226>   Q  0.6645  12.18$  6.38$  10.95$
|227>   Q  0.6645  13.61$  6.15$  10.42$
|228>   Q  -1.3290  13.02$  6.24$  11.03$
|229>   Q  0.6645  7.72$  6.43$  6.97$
|230>   Q  0.6645  6.2$  6.14$  7.09$
|231>   Q  -1.3290  6.93$  6.26$  6.67$
|232>   Q  0.6645  15.05$  5.59$  20.87$
|233>   Q  0.6645  15.4$  6.27$  19.5$
|234>   Q  -1.3290  15.45$  6.13$  20.34$
|235>   Q  0.6645  10.79$  3.97$  12.41$
|236>   Q  0.6645  9.58$  3.72$  11.63$
|237>   Q  -1.3290  10.39$  3.65$  11.79$
|238>   Q  0.6645  5.24$  6.93$  3.19$
|239>   Q  0.6645  6.1$  7.73$  2.06$
|240>   Q  -1.3290  5.47$  7.25$  2.42$
|241>   Q  0.6645  18.83$  14.81$  13.74$
|242>   Q  0.6645  19.17$  13.46$  14.55$
|243>   Q  -1.3290  19.29$  14.3$  14.3$
|244>   Q  0.6645  16.65$  7.55$  17.47$
|245>   Q  0.6645  15.71$  8.66$  17.6$
|246>   Q  -1.3290  16.37$  8.22$  17.83$
|247>   Q  0.6645  3.72$  8.17$  10.38$
|248>   Q  0.6645  2.33$  7.38$  10.08$
|249>   Q  -1.3290  3.18$  7.56$  10.07$
|250>   Q  0.6645  10.63$  11.64$  19.56$
|251>   Q  0.6645  10.82$  10.52$  18.54$
|252>   Q  -1.3290  10.7$  11.3$  18.78$
|253>   Q  0.6645  15.36$  9.79$  13.71$
|254>   Q  0.6645  15.48$  8.33$  14.15$
|255>   Q  -1.3290  15.6$  9.17$  14.22$
|256>   Q  0.6645  5.81$  2.34$  5.95$
|257>   Q  0.6645  4.28$  2.76$  6.04$
|258>   Q  -1.3290  5.13$  2.88$  5.96$
|259>   Q  0.6645  14.68$  17.86$  10.26$
|260>   Q  0.6645  15.57$  17.04$  9.36$
|261>   Q  -1.3290  15.4$  17.65$  9.88$
|262>   Q  0.6645  12.09$  4.21$  8.96$
|263>   Q  0.6645  11.26$  3.91$  10.18$
|264>   Q  -1.3290  11.38$  4.22$  9.41$
|265>   Q  0.6645  8.71$  18.19$  12.79$
|266>   Q  0.6645  7.38$  17.85$  12.35$
|267>   Q  -1.3290  7.96$  17.87$  12.9$
|268>   Q  0.6645  11.12$  9.86$  1.16$
|269>   Q  0.6645  10.29$  8.92$  0.2$
|270>   Q  -1.3290  10.44$  9.43$  0.87$
|271>   Q  0.6645  4.56$  14.53$  16.24$
|272>   Q  0.6645  3.37$  14.61$  15.27$
|273>   Q  -1.3290  3.95$  14.19$  15.75$
|274>   Q  0.6645  16.27$  14.63$  19.21$
|275>   Q  0.6645  15.74$  13.37$  18.68$
|276>   Q  -1.3290  16.34$  13.95$  18.78$
|277>   Q  0.6645  11.96$  15.38$  2.02$
|278>   Q  0.6645  13.12$  15.28$  3$
|279>   Q  -1.3290  12.67$  15.04$  2.33$
|280>   Q  0.6645  2.68$  11.68$  14.84$
|281>   Q  0.6645  2.6$  10.27$  14.3$
|282>   Q  -1.3290  2.88$  10.87$  14.83$
|283>   Q  0.6645  19.63$  12.09$  16.26$
|284>   Q  0.6645  18.13$  11.97$  15.93$
|285>   Q  -1.3290  18.97$  12.04$  15.72$
|286>   Q  0.6645  18.36$  12.25$  6.52$
|287>   Q  0.6645  18.93$  13.58$  7$
|288>   Q  -1.3290  18.51$  12.85$  7.08$
|289>   Q  0.6645  17.3$  12.23$  10.49$
|290>   Q  0.6645  16.35$  12.01$  11.65$
|291>   Q  -1.3290  17.08$  12.31$  11.29$
|292>   Q  0.6645  9.43$  14.9$  0.17$
|293>   Q  0.6645  10.17$  13.71$  0.63$
|294>   Q  -1.3290  9.87$  14.47$  0.71$
|295>   Q  0.6645  17.86$  12.44$  19.11$
|296>   Q  0.6645  19.33$  12.08$  18.92$
|297>   Q  -1.3290  18.52$  11.96$  19.17$
|298>   Q  0.6645  13.04$  9.55$  16.23$
|299>   Q  0.6645  13.79$  9.16$  14.89$
|300>   Q  -1.3290  13.13$  9.28$  15.44$
|301>   Q  0.6645  5.21$  3.86$  13.76$
|302>   Q  0.6645  5.64$  5.12$  13.06$
|303>   Q  -1.3290  5.61$  4.58$  13.7$
|304>   Q  0.6645  4.32$  16.02$  8.36$
|305>   Q  0.6645  5.12$  17.02$  7.55$
|306>   Q  -1.3290  4.43$  16.69$  7.87$
|307>   Q  0.6645  8.74$  20.84$  14.41$
|308>   Q  0.6645  8.01$  19.41$  14.34$
|309>   Q  -1.3290  8.09$  20.26$  14.43$
|310>   Q  0.6645  17.84$  14.88$  15.49$
|311>   Q  0.6645  16.9$  14.58$  16.75$
|312>   Q  -1.3290  17.43$  15.05$  16.24$
|313>   Q  0.6645  16.43$  9.95$  3.29$
|314>   Q  0.6645  16.9$  11.39$  3.65$
|315>   Q  -1.3290  16.37$  10.79$  3.31$
|316>   Q  0.6645  20.43$  12.73$  10.46$
|317>   Q  0.6645  19.96$  11.97$  9.29$
|318>   Q  -1.3290  20.42$  12.53$  9.65$
|319>   Q  0.6645  2.29$  12.67$  19.67$
|320>   Q  0.6645  3.32$  12.1$  18.66$
|321>   Q  -1.3290  2.88$  12.12$  19.36$
|322>   Q  0.6645  1.93$  7.75$  13.44$
|323>   Q  0.6645  0.87$  8.83$  13.2$
|324>   Q  -1.3290  1.38$  8.35$  13.69$
|325>   Q  0.6645  15.44$  6.23$  13.02$
|326>   Q  0.6645  14.1$  6.96$  12.79$
|327>   Q  -1.3290  14.82$  6.8$  13.2$
|328>   Q  0.6645  10.91$  6.25$  3.24$
|329>   Q  0.6645  9.91$  5.28$  2.91$
|330>   Q  -1.3290  10.22$  5.84$  3.41$
|331>   Q  0.6645  10.79$  1.26$  11.82$
|332>   Q  0.6645  10.62$  -0.05$  11.22$
|333>   Q  -1.3290  11.01$  0.47$  11.73$
|334>   Q  0.6645  8.29$  2$  8.66$
|335>   Q  0.6645  6.85$  2.29$  9.14$
|336>   Q  -1.3290  7.52$  1.78$  8.98$
|337>   Q  0.6645  10.36$  2.67$  3.19$
|338>   Q  0.6645  10.52$  2.61$  1.64$
|339>   Q  -1.3290  10.75$  2.56$  2.46$
|340>   Q  0.6645  4.42$  2.68$  12.11$
|341>   Q  0.6645  4.96$  1.88$  13.4$
|342>   Q  -1.3290  4.46$  2.4$  12.92$
|343>   Q  0.6645  1.76$  8.33$  5.56$
|344>   Q  0.6645  1.09$  7.2$  5$
|345>   Q  -1.3290  1.53$  7.57$  5.58$
|346>   Q  0.6645  13.33$  16.86$  17.84$
|347>   Q  0.6645  13.91$  15.44$  18.29$
|348>   Q  -1.3290  13.9$  16.3$  18.2$
|349>   Q  0.6645  8.82$  1.84$  5.15$
|350>   Q  0.6645  10.25$  1.34$  5.47$
|351>   Q  -1.3290  9.5$  1.4$  5.03$
|352>   Q  0.6645  15.19$  14.54$  5.75$
|353>   Q  0.6645  15.71$  15.92$  5.17$
|354>   Q  -1.3290  15.75$  15.19$  5.59$
|355>   Q  0.6645  11.34$  7.81$  18.05$
|356>   Q  0.6645  12.12$  6.48$  18.04$
|357>   Q  -1.3290  12.04$  7.32$  18.05$
|358>   Q  0.6645  6.47$  18.15$  10.37$
|359>   Q  0.6645  6.69$  19.4$  9.51$
|360>   Q  -1.3290  6.52$  18.98$  10.24$
|361>   Q  0.6645  9.25$  18.55$  4.33$
|362>   Q  0.6645  9.26$  16.98$  4.04$
|363>   Q  -1.3290  8.97$  17.75$  4.39$
|364>   Q  0.6645  6.3$  15.94$  17.25$
|365>   Q  0.6645  4.94$  16.56$  17.65$
|366>   Q  -1.3290  5.47$  15.96$  17.43$
|367>   Q  0.6645  12.12$  18.93$  16.4$
|368>   Q  0.6645  11.94$  19.59$  17.74$
|369>   Q  -1.3290  12$  18.94$  17.23$
|370>   Q  0.6645  7.69$  3.33$  17.99$
|371>   Q  0.6645  7.28$  2.06$  17.37$
|372>   Q  -1.3290  7.83$  2.58$  17.69$
|373>   Q  0.6645  10.12$  18.93$  7.23$
|374>   Q  0.6645  9.12$  18.22$  6.24$
|375>   Q  -1.3290  9.41$  18.54$  7$
|376>   Q  0.6645  8.37$  11.57$  3.41$
|377>   Q  0.6645  7.81$  12.61$  2.44$
|378>   Q  -1.3290  8.01$  11.83$  2.71$
|379>   Q  0.6645  3.9$  3.13$  9.81$
|380>   Q  0.6645  2.39$  2.92$  10.17$
|381>   Q  -1.3290  3.19$  3.16$  10.31$
|382>   Q  0.6645  16.85$  5.38$  16.49$
|383>   Q  0.6645  17.8$  6.07$  15.55$
|384>   Q  -1.3290  17.44$  5.91$  16.27$
|385>   Q  0.6645  17.27$  9.88$  5.67$
|386>   Q  0.6645  18.57$  10.09$  6.45$
|387>   Q  -1.3290  18.01$  10.24$  5.84$
|388>   Q  0.6645  9.32$  8.37$  17.15$
|389>   Q  0.6645  9.18$  8.92$  18.61$
|390>   Q  -1.3290  9.56$  8.53$  17.97$
|391>   Q  0.6645  17.57$  7.98$  1.94$
|392>   Q  0.6645  17.01$  8.61$  0.68$
|393>   Q  -1.3290  17$  8.4$  1.51$
|394>   Q  0.6645  10.28$  4.54$  0.49$
|395>   Q  0.6645  9.82$  5.96$  0.08$
|396>   Q  -1.3290  9.94$  5.31$  0.58$
|397>   Q  0.6645  6.01$  8.72$  10.81$
|398>   Q  0.6645  6.3$  8.81$  9.39$
|399>   Q  -1.3290  6.23$  8.39$  10.09$
|400>   Q  0.6645  12.69$  12.57$  4.37$
|401>   Q  0.6645  11.77$  13.35$  3.28$
|402>   Q  -1.3290  12.02$  12.71$  3.85$
|403>   Q  0.6645  7.92$  4.59$  5.89$
|404>   Q  0.6645  8.02$  3.75$  4.59$
|405>   Q  -1.3290  8.24$  3.99$  5.38$
|406>   Q  0.6645  15.79$  19.01$  15.72$
|407>   Q  0.6645  16$  20.54$  15.42$
|408>   Q  -1.3290  16.04$  19.79$  15.86$
|409>   Q  0.6645  14.18$  14.79$  1.14$
|410>   Q  0.6645  15.11$  15.29$  -0.05$
|411>   Q  -1.3290  14.91$  14.83$  0.65$
|412>   Q  0.6645  15.99$  7.86$  5.41$
|413>   Q  0.6645  14.94$  8.69$  4.51$
|414>   Q  -1.3290  15.62$  8.58$  5.06$
|415>   Q  0.6645  11.07$  19.8$  14.26$
|416>   Q  0.6645  11.22$  18.42$  14.83$
|417>   Q  -1.3290  11.51$  19.15$  14.53$
|418>   Q  0.6645  13.31$  6.77$  16.2$
|419>   Q  0.6645  13.88$  6.43$  14.82$
|420>   Q  -1.3290  13.75$  6.32$  15.63$
|421>   Q  0.6645  15.47$  16.7$  19.5$
|422>   Q  0.6645  16.62$  16.73$  20.49$
|423>   Q  -1.3290  15.9$  16.47$  20.19$
|424>   Q  0.6645  5.78$  10.92$  9.84$
|425>   Q  0.6645  5.25$  10.91$  8.38$
|426>   Q  -1.3290  5.8$  10.73$  9$
|427>   Q  0.6645  16.66$  4.87$  2.46$
|428>   Q  0.6645  16.88$  5.36$  3.92$
|429>   Q  -1.3290  16.49$  4.96$  3.27$
|430>   Q  0.6645  19.02$  12.83$  12.21$
|431>   Q  0.6645  20.15$  13.88$  12.22$
|432>   Q  -1.3290  19.82$  13.11$  12.18$
|433>   Q  0.6645  2.82$  16.43$  13.95$
|434>   Q  0.6645  1.55$  15.6$  14.4$
|435>   Q  -1.3290  2.38$  15.71$  14.16$
|436>   Q  0.6645  10.39$  17.14$  11.28$
|437>   Q  0.6645  11.73$  17$  12.04$
|438>   Q  -1.3290  10.87$  16.95$  11.93$
|439>   Q  0.6645  11.32$  15.51$  21.26$
|440>   Q  0.6645  12.31$  16.3$  20.33$
|441>   Q  -1.3290  12.07$  15.69$  20.86$
|442>   Q  0.6645  16.55$  8.89$  20.08$
|443>   Q  0.6645  17.51$  10.17$  20.03$
|444>   Q  -1.3290  17.12$  9.46$  20.36$
|445>   Q  0.6645  0.43$  11.64$  9.21$
|446>   Q  0.6645  1.76$  11.42$  8.56$
|447>   Q  -1.3290  1.23$  11.44$  9.21$
|448>   Q  0.6645  8.04$  15.1$  3.32$
|449>   Q  0.6645  9.25$  15.07$  2.39$
|450>   Q  -1.3290  8.83$  15.24$  3.1$
|451>   Q  0.6645  4.92$  6.63$  5.34$
|452>   Q  0.6645  3.48$  6.94$  5.2$
|453>   Q  -1.3290  4.24$  6.74$  4.91$
|454>   Q  0.6645  17.3$  11.28$  17.66$
|455>   Q  0.6645  16.54$  10.53$  16.48$
|456>   Q  -1.3290  16.79$  11.2$  16.97$
|457>   Q  0.6645  14.65$  5.41$  8.28$
|458>   Q  0.6645  15.21$  6.56$  9.05$
|459>   Q  -1.3290  14.63$  6.17$  8.58$
|460>   Q  0.6645  7.81$  11.21$  0.94$
|461>   Q  0.6645  7.86$  10.54$  -0.58$
|462>   Q  -1.3290  7.6$  11.08$  0.09$
|463>   Q  0.6645  10.9$  1.52$  7.14$
|464>   Q  0.6645  12.25$  1.39$  6.31$
|465>   Q  -1.3290  11.5$  1.15$  6.67$
|466>   Q  0.6645  4.08$  12.32$  7.5$
|467>   Q  0.6645  3.49$  11.06$  6.98$
|468>   Q  -1.3290  3.65$  11.62$  7.58$
|469>   Q  0.6645  5.68$  4.55$  8.81$
|470>   Q  0.6645  5.39$  3.38$  7.83$
|471>   Q  -1.3290  5.48$  3.74$  8.58$
|472>   Q  0.6645  8.05$  6.08$  15.09$
|473>   Q  0.6645  7.71$  5.02$  14.12$
|474>   Q  -1.3290  8.19$  5.6$  14.45$
|475>   Q  0.6645  3.67$  8.8$  2.49$
|476>   Q  0.6645  3.09$  8.95$  1.06$
|477>   Q  -1.3290  3.03$  8.89$  1.9$
|478>   Q  0.6645  18.52$  13.75$  3.67$
|479>   Q  0.6645  17.14$  13.91$  4.29$
|480>   Q  -1.3290  17.75$  13.49$  3.89$
|481>   Q  0.6645  11.97$  6.09$  6.31$
|482>   Q  0.6645  11$  5.56$  5.29$
|483>   Q  -1.3290  11.36$  5.58$  6.03$
|484>   Q  0.6645  5.53$  14.9$  3.61$
|485>   Q  0.6645  5.92$  13.45$  3.35$
|486>   Q  -1.3290  6.03$  14.28$  3.39$
|487>   Q  0.6645  11.01$  5.22$  14.63$
|488>   Q  0.6645  12.06$  4.22$  14.24$
|489>   Q  -1.3290  11.3$  4.45$  14.48$
|490>   Q  0.6645  19.28$  16.96$  13.32$
|491>   Q  0.6645  19.34$  17.61$  14.73$
|492>   Q  -1.3290  19.05$  17.5$  13.96$
|493>   Q  0.6645  12.68$  18.41$  13.38$
|494>   Q  0.6645  14.22$  17.97$  13.04$
|495>   Q  -1.3290  13.35$  18.01$  12.95$
|496>   Q  0.6645  3.94$  10.9$  4.59$
|497>   Q  0.6645  4.63$  9.8$  5.3$
|498>   Q  -1.3290  4.01$  10.3$  5.15$
|499>   Q  0.6645  13.08$  0.84$  11.14$
|500>   Q  0.6645  14.62$  1$  10.97$
|501>   Q  -1.3290  13.81$  1.26$  11.04$
|502>   Q  0.6645  14.87$  4.73$  16.51$
|503>   Q  0.6645  15.72$  3.57$  15.8$
|504>   Q  -1.3290  15.5$  4.12$  16.44$
|505>   Q  0.6645  8.14$  18.69$  18.17$
|506>   Q  0.6645  6.85$  18.23$  18.61$
|507>   Q  -1.3290  7.36$  18.79$  18.29$
|508>   Q  0.6645  15.27$  1.62$  14.63$
|509>   Q  0.6645  14.75$  3.02$  14.14$
|510>   Q  -1.3290  15.33$  2.43$  14.41$
|511>   Q  0.6645  8.52$  16.76$  9.9$
|512>   Q  0.6645  9.16$  17.53$  8.67$
|513>   Q  -1.3290  9.12$  17.21$  9.48$
|514>   Q  0.6645  10.11$  3.53$  8.19$
|515>   Q  0.6645  9.2$  3.02$  7.01$
|516>   Q  -1.3290  9.61$  3.02$  7.75$
|517>   Q  0.6645  4.3$  6.61$  8.57$
|518>   Q  0.6645  4.09$  5.34$  7.75$
|519>   Q  -1.3290  4.5$  6.01$  7.99$
|520>   Q  0.6645  7.46$  1.97$  2.91$
|521>   Q  0.6645  6.65$  3.33$  2.74$
|522>   Q  -1.3290  7.35$  2.81$  2.82$
|523>   Q  0.6645  19.67$  9.67$  8.55$
|524>   Q  0.6645  19.37$  9.52$  10.07$
|525>   Q  -1.3290  19.35$  9.9$  9.3$
|526>   Q  0.6645  6.23$  14.47$  8.02$
|527>   Q  0.6645  7.78$  14.32$  8.46$
|528>   Q  -1.3290  7.03$  14.74$  8.27$
|529>   Q  0.6645  18.06$  4.6$  7.52$
|530>   Q  0.6645  17.75$  3.26$  6.94$
|531>   Q  -1.3290  17.9$  4.08$  6.92$
|532>   Q  0.6645  19.07$  14.41$  9.21$
|533>   Q  0.6645  17.99$  15.41$  9.31$
|534>   Q  -1.3290  18.76$  15.13$  9.44$
|535>   Q  0.6645  18.29$  6.99$  5.51$
|536>   Q  0.6645  17.5$  5.84$  6.08$
|537>   Q  -1.3290  17.61$  6.53$  5.6$
|538>   Q  0.6645  12.72$  7.57$  1.79$
|539>   Q  0.6645  11.38$  7.19$  1.28$
|540>   Q  -1.3290  12.03$  7.1$  1.77$
|541>   Q  0.6645  12.2$  14.08$  19.66$
|542>   Q  0.6645  11.89$  13$  18.55$
|543>   Q  -1.3290  12.36$  13.55$  18.98$
|544>   Q  0.6645  4.84$  11.69$  1.97$
|545>   Q  0.6645  5.98$  11.28$  2.78$
|546>   Q  -1.3290  5.27$  11.69$  2.65$
|547>   Q  0.6645  10.4$  5.42$  16.94$
|548>   Q  0.6645  10.71$  4.25$  17.81$
|549>   Q  -1.3290  10.6$  5.06$  17.66$
|550>   Q  0.6645  18.54$  15.82$  17.69$
|551>   Q  0.6645  20.01$  16.47$  17.6$
|552>   Q  -1.3290  19.31$  16.11$  17.98$
|553>   Q  0.6645  7.6$  7.05$  17.51$
|554>   Q  0.6645  7.03$  8.17$  16.62$
|555>   Q  -1.3290  7.29$  7.37$  16.78$
|556>   Q  0.6645  6.32$  5.87$  1.22$
|557>   Q  0.6645  7.88$  5.46$  1.02$
|558>   Q  -1.3290  7.03$  5.55$  0.84$
|559>   Q  0.6645  15.1$  8.63$  2.02$
|560>   Q  0.6645  13.88$  9.64$  2.02$
|561>   Q  -1.3290  14.29$  8.89$  2.21$
|562>   Q  0.6645  13.77$  3.34$  7.46$
|563>   Q  0.6645  14.03$  2.57$  8.74$
|564>   Q  -1.3290  13.94$  3.25$  8.26$
|565>   Q  0.6645  0.68$  10.89$  11.21$
|566>   Q  0.6645  0.45$  11.27$  12.62$
|567>   Q  -1.3290  0.62$  10.72$  11.99$
|568>   Q  0.6645  4.47$  12.12$  16.58$
|569>   Q  0.6645  5.24$  12.62$  17.81$
|570>   Q  -1.3290  4.88$  12.06$  17.31$
|571>   Q  0.6645  2.15$  12.81$  10.14$
|572>   Q  0.6645  1.89$  14.1$  10.95$
|573>   Q  -1.3290  2.33$  13.42$  10.72$
|574>   Q  0.6645  3.51$  7.26$  12.63$
|575>   Q  0.6645  3.08$  5.87$  13.04$
|576>   Q  -1.3290  3.45$  6.61$  13.15$
|577>   Q  0.6645  13.44$  11.5$  1.13$
|578>   Q  0.6645  12.44$  11.55$  2.22$
|579>   Q  -1.3290  12.8$  11.22$  1.57$
|580>   Q  0.6645  6.59$  8.27$  5.54$
|581>   Q  0.6645  6.91$  8.82$  4.16$
|582>   Q  -1.3290  6.56$  8.84$  4.91$
|583>   Q  0.6645  12.83$  4.95$  2.31$
|584>   Q  0.6645  14.28$  4.93$  2.72$
|585>   Q  -1.3290  13.55$  4.58$  2.48$
|586>   Q  0.6645  6.98$  4.1$  11.03$
|587>   Q  0.6645  7.73$  2.83$  10.92$
|588>   Q  -1.3290  7.65$  3.64$  11.12$
|589>   Q  0.6645  9.06$  14.53$  4.98$
|590>   Q  0.6645  8.48$  14.24$  6.28$
|591>   Q  -1.3290  9.12$  14.45$  5.77$
|592>   Q  0.6645  10.96$  16.95$  2.9$
|593>   Q  0.6645  11.97$  17.57$  1.87$
|594>   Q  -1.3290  11.19$  17.34$  2.16$
|595>   Q  0.6645  11.95$  7.69$  20.48$
|596>   Q  0.6645  10.46$  7.3$  20.14$
|597>   Q  -1.3290  11.1$  7.67$  20.59$
|598>   Q  0.6645  15.66$  11.79$  1.36$
|599>   Q  0.6645  15.02$  13.06$  0.53$
|600>   Q  -1.3290  15.19$  12.21$  0.75$
|601>   Q  0.6645  5.55$  6.88$  16.46$
|602>   Q  0.6645  4.55$  6.52$  15.33$
|603>   Q  -1.3290  4.79$  6.86$  16.06$
|604>   Q  0.6645  19.59$  6.27$  14.64$
|605>   Q  0.6645  19$  7.74$  14.16$
|606>   Q  -1.3290  19.02$  6.89$  14.37$
|607>   Q  0.6645  13.41$  3.47$  4.97$
|608>   Q  0.6645  12.36$  4.01$  5.91$
|609>   Q  -1.3290  12.94$  3.47$  5.65$
|610>   Q  0.6645  8.5$  5.38$  20.15$
|611>   Q  0.6645  9.56$  5.74$  19.15$
|612>   Q  -1.3290  8.94$  5.92$  19.74$
|613>   Q  0.6645  5.72$  6.38$  10.7$
|614>   Q  0.6645  4.61$  5.32$  10.74$
|615>   Q  -1.3290  5.38$  5.6$  10.88$
|616>   Q  0.6645  7.33$  8.55$  20.02$
|617>   Q  0.6645  7.43$  9.57$  18.94$
|618>   Q  -1.3290  7.67$  9.17$  19.65$
|619>   Q  0.6645  17.06$  18.05$  13.25$
|620>   Q  0.6645  16.3$  18.09$  11.87$
|621>   Q  -1.3290  16.45$  18.26$  12.7$
|622>   Q  0.6645  9.76$  2.24$  16.91$
|623>   Q  0.6645  10.61$  2.89$  15.75$
|624>   Q  -1.3290  10.45$  2.39$  16.43$
|625>   Q  0.6645  9.89$  18.18$  19.36$
|626>   Q  0.6645  10.62$  18.08$  18$
|627>   Q  -1.3290  10.01$  17.9$  18.55$
|628>   Q  0.6645  12.97$  18.78$  11.26$
|629>   Q  0.6645  12.49$  17.94$  10.07$
|630>   Q  -1.3290  12.73$  18.66$  10.45$
|631>   Q  0.6645  19.98$  8.38$  12.46$
|632>   Q  0.6645  20.82$  9.27$  11.61$
|633>   Q  -1.3290  20.33$  8.62$  11.75$
|634>   Q  0.6645  13.48$  2.66$  12.44$
|635>   Q  0.6645  13.37$  4.18$  12.1$
|636>   Q  -1.3290  13.39$  3.5$  12.62$
|637>   Q  0.6645  12.56$  17.34$  6.39$
|638>   Q  0.6645  12.81$  18.7$  6.92$
|639>   Q  -1.3290  13.02$  17.95$  6.65$
|640>   Q  0.6645  17.04$  4.37$  12.41$
|641>   Q  0.6645  17.61$  5.6$  13.12$
|642>   Q  -1.3290  17.1$  5.22$  12.57$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.910000    9.790000    9.080000
  H     10.210000    9.420000    8.400000
  H     11.630000    9.020000    9.370000
  C     10.150000   10.440000   10.290000
  H      9.500000   11.290000    9.980000
  H      9.600000    9.610000   10.760000
  C     11.180000   10.940000   11.320000
  H     11.450000   11.890000   11.100000
  H     12.170000   10.440000   11.260000
  C     10.860000   10.900000   12.800000
  H     11.080000    9.860000   13.060000
  H      9.950000   11.240000   13.100000
  O     11.770000   11.710000   13.460000
  H     11.500000   12.660000   13.280000
  O     11.680000   10.740000    8.320000
  H     11.130000   11.550000    8.210000
  O      7.490000   10.280000   13.350000
  H      6.590000    9.940000   13.600000
  H      7.330000   11.050000   12.840000
  O     13.060000   14.220000   11.450000
  H     13.590000   13.670000   10.830000
  H     13.780000   14.640000   12.020000
  O      8.400000   11.400000   15.820000
  H      9.020000   12.040000   15.560000
  H      8.010000   11.050000   15.000000
  O      7.860000   12.820000   12.160000
  H      7.960000   13.470000   12.860000
  H      8.450000   13.070000   11.460000
  O     14.910000    9.780000   10.290000
  H     15.670000    9.220000   10.190000
  H     14.610000    9.870000    9.380000
  O     10.190000   13.810000   15.640000
  H     10.240000   14.600000   16.160000
  H     10.960000   13.220000   15.850000
  O      8.290000   15.860000   17.410000
  H      8.480000   15.070000   17.980000
  H      8.740000   16.620000   17.880000
  O     10.970000   13.970000    8.070000
  H     10.310000   14.260000    7.380000
  H     11.400000   14.720000    8.530000
  O      5.150000    9.140000   14.570000
  H      4.590000    9.830000   14.760000
  H      4.890000    8.600000   15.310000
  O     13.390000   13.570000    6.580000
  H     13.660000   12.680000    6.330000
  H     12.490000   13.510000    7.040000
  O     14.650000   14.960000   13.530000
  H     14.560000   14.300000   14.220000
  H     14.630000   15.790000   13.970000
  O     12.750000   16.050000    9.340000
  H     13.150000   15.380000    9.980000
  H     13.370000   16.090000    8.560000
  O      7.480000   15.270000   14.270000
  H      7.800000   16.120000   13.810000
  H      8.240000   14.860000   14.610000
  O      5.310000   12.080000   11.400000
  H      4.480000   12.310000   11.760000
  H      5.840000   12.780000   11.770000
  O     10.160000   16.850000   15.120000
  H      9.320000   16.630000   15.500000
  H     10.320000   16.360000   14.300000
  O     16.800000   11.570000    8.910000
  H     17.400000   12.170000    8.370000
  H     17.370000   10.780000    9.080000
  O      8.200000   12.040000    7.240000
  H      8.650000   11.670000    6.430000
  H      7.770000   11.340000    7.760000
  O      9.250000    7.910000   13.150000
  H      8.580000    8.650000   13.080000
  H      8.810000    7.120000   13.430000
  O      6.720000    9.880000   17.250000
  H      7.280000   10.590000   16.950000
  H      5.900000   10.440000   17.390000
  O     10.640000   14.200000   12.940000
  H     10.720000   14.170000   13.920000
  H     11.410000   14.580000   12.560000
  O     10.470000    6.640000   10.710000
  H     10.260000    5.830000   10.240000
  H      9.740000    6.950000   11.270000
  O      9.260000   13.990000   10.250000
  H      9.850000   14.160000   11.030000
  H      9.880000   13.780000    9.570000
  O      9.120000    6.610000    7.920000
  H      9.320000    6.860000    8.840000
  H      9.780000    5.960000    7.640000
  O     14.610000   13.050000    9.460000
  H     14.030000   12.900000    8.680000
  H     15.090000   12.220000    9.490000
  O     14.520000   11.130000   12.730000
  H     13.650000   11.380000   13.060000
  H     14.410000   10.760000   11.830000
  O     12.420000   11.950000   16.050000
  H     12.340000   11.290000   15.310000
  H     12.530000   11.370000   16.820000
  O     12.240000    9.820000    5.720000
  H     12.380000    9.790000    6.680000
  H     11.380000    9.340000    5.630000
  O     10.650000    7.470000   15.370000
  H     10.280000    7.660000   14.520000
  H     11.370000    8.090000   15.370000
  O     14.800000    9.840000    7.400000
  H     15.370000   10.580000    7.160000
  H     15.120000    9.230000    6.760000
  O      4.670000    9.170000   11.830000
  H      4.690000    8.980000   12.800000
  H      4.810000   10.090000   11.740000
  O      9.900000    8.280000    5.720000
  H      9.640000    7.700000    6.490000
  H      9.770000    7.690000    4.930000
  O     16.710000    7.540000   10.080000
  H     16.760000    7.120000   11.000000
  H     17.550000    7.250000    9.680000
  Q      3.780000   14.380000   10.080000
  Q      4.690000   13.480000    9.390000
  Q      4.350000   14.200000    9.540000
  Q      7.900000   15.090000   20.200000
  Q      8.000000   16.500000   20.810000
  Q      7.980000   15.640000   20.820000
  Q     16.350000   15.380000   12.630000
  Q     17.130000   14.160000   11.960000
  Q     17.030000   14.890000   12.420000
  Q      8.850000   12.900000   18.550000
  Q      7.500000   13.120000   19.020000
  Q      8.260000   13.350000   18.910000
  Q     13.920000   12.680000   19.470000
  Q     14.950000   11.950000   20.490000
  Q     14.580000   12.160000   19.740000
  Q      5.710000   15.070000   13.230000
  Q      4.120000   14.750000   13.170000
  Q      4.930000   14.960000   12.870000
  Q      3.690000   15.380000    4.500000
  Q      4.130000   15.960000    5.830000
  Q      4.250000   15.710000    5.050000
  Q     17.750000    9.540000   14.140000
  Q     18.930000   10.070000   14.770000
  Q     18.540000    9.610000   14.190000
  Q     15.010000   11.520000    4.530000
  Q     13.640000   11.010000    5.220000
  Q     14.330000   11.530000    5.030000
  Q     19.130000   10.210000    4.260000
  Q     20.090000   11.380000    4.010000
  Q     19.810000   10.610000    3.900000
  Q     19.510000    6.530000    8.270000
  Q     19.060000    5.440000    9.140000
  Q     18.910000    6.130000    8.710000
  Q     13.550000    8.940000   18.490000
  Q     14.160000   10.480000   18.640000
  Q     13.870000    9.720000   18.260000
  Q     16.300000   16.550000   15.730000
  Q     14.980000   16.670000   16.400000
  Q     15.540000   16.890000   15.830000
  Q     12.060000   20.060000    8.640000
  Q     11.530000   20.900000    7.450000
  Q     11.610000   20.200000    7.920000
  Q     15.390000   12.490000   16.620000
  Q     14.020000   12.800000   16.020000
  Q     14.780000   13.010000   16.310000
  Q      9.620000   10.260000    5.360000
  Q     10.420000   11.350000    4.650000
  Q      9.710000   10.970000    4.940000
  Q      7.350000    9.510000    1.300000
  Q      8.480000    8.980000    2.130000
  Q      7.680000    9.060000    1.930000
  Q      5.500000   14.580000   18.900000
  Q      5.230000   13.740000   20.110000
  Q      5.450000   13.870000   19.310000
  Q     11.130000   15.040000    5.510000
  Q     12.620000   14.990000    5.700000
  Q     11.930000   15.350000    5.420000
  Q     13.550000   16.970000    4.500000
  Q     14.210000   17.360000    3.200000
  Q     14.080000   16.880000    3.880000
  Q     13.990000    8.750000   21.590000
  Q     14.580000    7.600000   20.870000
  Q     14.010000    8.190000   20.970000
  Q      9.140000   12.340000   21.120000
  Q     10.280000   11.390000   21.760000
  Q      9.960000   12.030000   21.220000
  Q     13.940000    6.960000    6.980000
  Q     13.360000    8.030000    6.020000
  Q     13.590000    7.250000    6.280000
  Q      9.670000   19.310000   10.260000
  Q      8.600000   20.230000   10.650000
  Q      9.400000   19.960000   10.680000
  Q      6.880000   18.150000    4.710000
  Q      5.530000   17.520000    4.300000
  Q      6.030000   18.120000    4.640000
  Q      6.640000   16.090000    9.650000
  Q      6.010000   15.890000   10.910000
  Q      6.510000   16.270000   10.430000
  Q     14.750000   18.650000    6.100000
  Q     16.170000   19.300000    6.320000
  Q     15.350000   19.250000    6.010000
  Q     15.820000   14.420000    8.680000
  Q     16.290000   15.350000    7.520000
  Q     16.160000   15.130000    8.350000
  Q      6.240000   12.750000    6.390000
  Q      5.210000   13.760000    6.010000
  Q      5.580000   13.230000    6.520000
  Q     12.180000    6.380000   10.950000
  Q     13.610000    6.150000   10.420000
  Q     13.020000    6.240000   11.030000
  Q      7.720000    6.430000    6.970000
  Q      6.200000    6.140000    7.090000
  Q      6.930000    6.260000    6.670000
  Q     15.050000    5.590000   20.870000
  Q     15.400000    6.270000   19.500000
  Q     15.450000    6.130000   20.340000
  Q     10.790000    3.970000   12.410000
  Q      9.580000    3.720000   11.630000
  Q     10.390000    3.650000   11.790000
  Q      5.240000    6.930000    3.190000
  Q      6.100000    7.730000    2.060000
  Q      5.470000    7.250000    2.420000
  Q     18.830000   14.810000   13.740000
  Q     19.170000   13.460000   14.550000
  Q     19.290000   14.300000   14.300000
  Q     16.650000    7.550000   17.470000
  Q     15.710000    8.660000   17.600000
  Q     16.370000    8.220000   17.830000
  Q      3.720000    8.170000   10.380000
  Q      2.330000    7.380000   10.080000
  Q      3.180000    7.560000   10.070000
  Q     10.630000   11.640000   19.560000
  Q     10.820000   10.520000   18.540000
  Q     10.700000   11.300000   18.780000
  Q     15.360000    9.790000   13.710000
  Q     15.480000    8.330000   14.150000
  Q     15.600000    9.170000   14.220000
  Q      5.810000    2.340000    5.950000
  Q      4.280000    2.760000    6.040000
  Q      5.130000    2.880000    5.960000
  Q     14.680000   17.860000   10.260000
  Q     15.570000   17.040000    9.360000
  Q     15.400000   17.650000    9.880000
  Q     12.090000    4.210000    8.960000
  Q     11.260000    3.910000   10.180000
  Q     11.380000    4.220000    9.410000
  Q      8.710000   18.190000   12.790000
  Q      7.380000   17.850000   12.350000
  Q      7.960000   17.870000   12.900000
  Q     11.120000    9.860000    1.160000
  Q     10.290000    8.920000    0.200000
  Q     10.440000    9.430000    0.870000
  Q      4.560000   14.530000   16.240000
  Q      3.370000   14.610000   15.270000
  Q      3.950000   14.190000   15.750000
  Q     16.270000   14.630000   19.210000
  Q     15.740000   13.370000   18.680000
  Q     16.340000   13.950000   18.780000
  Q     11.960000   15.380000    2.020000
  Q     13.120000   15.280000    3.000000
  Q     12.670000   15.040000    2.330000
  Q      2.680000   11.680000   14.840000
  Q      2.600000   10.270000   14.300000
  Q      2.880000   10.870000   14.830000
  Q     19.630000   12.090000   16.260000
  Q     18.130000   11.970000   15.930000
  Q     18.970000   12.040000   15.720000
  Q     18.360000   12.250000    6.520000
  Q     18.930000   13.580000    7.000000
  Q     18.510000   12.850000    7.080000
  Q     17.300000   12.230000   10.490000
  Q     16.350000   12.010000   11.650000
  Q     17.080000   12.310000   11.290000
  Q      9.430000   14.900000    0.170000
  Q     10.170000   13.710000    0.630000
  Q      9.870000   14.470000    0.710000
  Q     17.860000   12.440000   19.110000
  Q     19.330000   12.080000   18.920000
  Q     18.520000   11.960000   19.170000
  Q     13.040000    9.550000   16.230000
  Q     13.790000    9.160000   14.890000
  Q     13.130000    9.280000   15.440000
  Q      5.210000    3.860000   13.760000
  Q      5.640000    5.120000   13.060000
  Q      5.610000    4.580000   13.700000
  Q      4.320000   16.020000    8.360000
  Q      5.120000   17.020000    7.550000
  Q      4.430000   16.690000    7.870000
  Q      8.740000   20.840000   14.410000
  Q      8.010000   19.410000   14.340000
  Q      8.090000   20.260000   14.430000
  Q     17.840000   14.880000   15.490000
  Q     16.900000   14.580000   16.750000
  Q     17.430000   15.050000   16.240000
  Q     16.430000    9.950000    3.290000
  Q     16.900000   11.390000    3.650000
  Q     16.370000   10.790000    3.310000
  Q     20.430000   12.730000   10.460000
  Q     19.960000   11.970000    9.290000
  Q     20.420000   12.530000    9.650000
  Q      2.290000   12.670000   19.670000
  Q      3.320000   12.100000   18.660000
  Q      2.880000   12.120000   19.360000
  Q      1.930000    7.750000   13.440000
  Q      0.870000    8.830000   13.200000
  Q      1.380000    8.350000   13.690000
  Q     15.440000    6.230000   13.020000
  Q     14.100000    6.960000   12.790000
  Q     14.820000    6.800000   13.200000
  Q     10.910000    6.250000    3.240000
  Q      9.910000    5.280000    2.910000
  Q     10.220000    5.840000    3.410000
  Q     10.790000    1.260000   11.820000
  Q     10.620000   -0.050000   11.220000
  Q     11.010000    0.470000   11.730000
  Q      8.290000    2.000000    8.660000
  Q      6.850000    2.290000    9.140000
  Q      7.520000    1.780000    8.980000
  Q     10.360000    2.670000    3.190000
  Q     10.520000    2.610000    1.640000
  Q     10.750000    2.560000    2.460000
  Q      4.420000    2.680000   12.110000
  Q      4.960000    1.880000   13.400000
  Q      4.460000    2.400000   12.920000
  Q      1.760000    8.330000    5.560000
  Q      1.090000    7.200000    5.000000
  Q      1.530000    7.570000    5.580000
  Q     13.330000   16.860000   17.840000
  Q     13.910000   15.440000   18.290000
  Q     13.900000   16.300000   18.200000
  Q      8.820000    1.840000    5.150000
  Q     10.250000    1.340000    5.470000
  Q      9.500000    1.400000    5.030000
  Q     15.190000   14.540000    5.750000
  Q     15.710000   15.920000    5.170000
  Q     15.750000   15.190000    5.590000
  Q     11.340000    7.810000   18.050000
  Q     12.120000    6.480000   18.040000
  Q     12.040000    7.320000   18.050000
  Q      6.470000   18.150000   10.370000
  Q      6.690000   19.400000    9.510000
  Q      6.520000   18.980000   10.240000
  Q      9.250000   18.550000    4.330000
  Q      9.260000   16.980000    4.040000
  Q      8.970000   17.750000    4.390000
  Q      6.300000   15.940000   17.250000
  Q      4.940000   16.560000   17.650000
  Q      5.470000   15.960000   17.430000
  Q     12.120000   18.930000   16.400000
  Q     11.940000   19.590000   17.740000
  Q     12.000000   18.940000   17.230000
  Q      7.690000    3.330000   17.990000
  Q      7.280000    2.060000   17.370000
  Q      7.830000    2.580000   17.690000
  Q     10.120000   18.930000    7.230000
  Q      9.120000   18.220000    6.240000
  Q      9.410000   18.540000    7.000000
  Q      8.370000   11.570000    3.410000
  Q      7.810000   12.610000    2.440000
  Q      8.010000   11.830000    2.710000
  Q      3.900000    3.130000    9.810000
  Q      2.390000    2.920000   10.170000
  Q      3.190000    3.160000   10.310000
  Q     16.850000    5.380000   16.490000
  Q     17.800000    6.070000   15.550000
  Q     17.440000    5.910000   16.270000
  Q     17.270000    9.880000    5.670000
  Q     18.570000   10.090000    6.450000
  Q     18.010000   10.240000    5.840000
  Q      9.320000    8.370000   17.150000
  Q      9.180000    8.920000   18.610000
  Q      9.560000    8.530000   17.970000
  Q     17.570000    7.980000    1.940000
  Q     17.010000    8.610000    0.680000
  Q     17.000000    8.400000    1.510000
  Q     10.280000    4.540000    0.490000
  Q      9.820000    5.960000    0.080000
  Q      9.940000    5.310000    0.580000
  Q      6.010000    8.720000   10.810000
  Q      6.300000    8.810000    9.390000
  Q      6.230000    8.390000   10.090000
  Q     12.690000   12.570000    4.370000
  Q     11.770000   13.350000    3.280000
  Q     12.020000   12.710000    3.850000
  Q      7.920000    4.590000    5.890000
  Q      8.020000    3.750000    4.590000
  Q      8.240000    3.990000    5.380000
  Q     15.790000   19.010000   15.720000
  Q     16.000000   20.540000   15.420000
  Q     16.040000   19.790000   15.860000
  Q     14.180000   14.790000    1.140000
  Q     15.110000   15.290000   -0.050000
  Q     14.910000   14.830000    0.650000
  Q     15.990000    7.860000    5.410000
  Q     14.940000    8.690000    4.510000
  Q     15.620000    8.580000    5.060000
  Q     11.070000   19.800000   14.260000
  Q     11.220000   18.420000   14.830000
  Q     11.510000   19.150000   14.530000
  Q     13.310000    6.770000   16.200000
  Q     13.880000    6.430000   14.820000
  Q     13.750000    6.320000   15.630000
  Q     15.470000   16.700000   19.500000
  Q     16.620000   16.730000   20.490000
  Q     15.900000   16.470000   20.190000
  Q      5.780000   10.920000    9.840000
  Q      5.250000   10.910000    8.380000
  Q      5.800000   10.730000    9.000000
  Q     16.660000    4.870000    2.460000
  Q     16.880000    5.360000    3.920000
  Q     16.490000    4.960000    3.270000
  Q     19.020000   12.830000   12.210000
  Q     20.150000   13.880000   12.220000
  Q     19.820000   13.110000   12.180000
  Q      2.820000   16.430000   13.950000
  Q      1.550000   15.600000   14.400000
  Q      2.380000   15.710000   14.160000
  Q     10.390000   17.140000   11.280000
  Q     11.730000   17.000000   12.040000
  Q     10.870000   16.950000   11.930000
  Q     11.320000   15.510000   21.260000
  Q     12.310000   16.300000   20.330000
  Q     12.070000   15.690000   20.860000
  Q     16.550000    8.890000   20.080000
  Q     17.510000   10.170000   20.030000
  Q     17.120000    9.460000   20.360000
  Q      0.430000   11.640000    9.210000
  Q      1.760000   11.420000    8.560000
  Q      1.230000   11.440000    9.210000
  Q      8.040000   15.100000    3.320000
  Q      9.250000   15.070000    2.390000
  Q      8.830000   15.240000    3.100000
  Q      4.920000    6.630000    5.340000
  Q      3.480000    6.940000    5.200000
  Q      4.240000    6.740000    4.910000
  Q     17.300000   11.280000   17.660000
  Q     16.540000   10.530000   16.480000
  Q     16.790000   11.200000   16.970000
  Q     14.650000    5.410000    8.280000
  Q     15.210000    6.560000    9.050000
  Q     14.630000    6.170000    8.580000
  Q      7.810000   11.210000    0.940000
  Q      7.860000   10.540000   -0.580000
  Q      7.600000   11.080000    0.090000
  Q     10.900000    1.520000    7.140000
  Q     12.250000    1.390000    6.310000
  Q     11.500000    1.150000    6.670000
  Q      4.080000   12.320000    7.500000
  Q      3.490000   11.060000    6.980000
  Q      3.650000   11.620000    7.580000
  Q      5.680000    4.550000    8.810000
  Q      5.390000    3.380000    7.830000
  Q      5.480000    3.740000    8.580000
  Q      8.050000    6.080000   15.090000
  Q      7.710000    5.020000   14.120000
  Q      8.190000    5.600000   14.450000
  Q      3.670000    8.800000    2.490000
  Q      3.090000    8.950000    1.060000
  Q      3.030000    8.890000    1.900000
  Q     18.520000   13.750000    3.670000
  Q     17.140000   13.910000    4.290000
  Q     17.750000   13.490000    3.890000
  Q     11.970000    6.090000    6.310000
  Q     11.000000    5.560000    5.290000
  Q     11.360000    5.580000    6.030000
  Q      5.530000   14.900000    3.610000
  Q      5.920000   13.450000    3.350000
  Q      6.030000   14.280000    3.390000
  Q     11.010000    5.220000   14.630000
  Q     12.060000    4.220000   14.240000
  Q     11.300000    4.450000   14.480000
  Q     19.280000   16.960000   13.320000
  Q     19.340000   17.610000   14.730000
  Q     19.050000   17.500000   13.960000
  Q     12.680000   18.410000   13.380000
  Q     14.220000   17.970000   13.040000
  Q     13.350000   18.010000   12.950000
  Q      3.940000   10.900000    4.590000
  Q      4.630000    9.800000    5.300000
  Q      4.010000   10.300000    5.150000
  Q     13.080000    0.840000   11.140000
  Q     14.620000    1.000000   10.970000
  Q     13.810000    1.260000   11.040000
  Q     14.870000    4.730000   16.510000
  Q     15.720000    3.570000   15.800000
  Q     15.500000    4.120000   16.440000
  Q      8.140000   18.690000   18.170000
  Q      6.850000   18.230000   18.610000
  Q      7.360000   18.790000   18.290000
  Q     15.270000    1.620000   14.630000
  Q     14.750000    3.020000   14.140000
  Q     15.330000    2.430000   14.410000
  Q      8.520000   16.760000    9.900000
  Q      9.160000   17.530000    8.670000
  Q      9.120000   17.210000    9.480000
  Q     10.110000    3.530000    8.190000
  Q      9.200000    3.020000    7.010000
  Q      9.610000    3.020000    7.750000
  Q      4.300000    6.610000    8.570000
  Q      4.090000    5.340000    7.750000
  Q      4.500000    6.010000    7.990000
  Q      7.460000    1.970000    2.910000
  Q      6.650000    3.330000    2.740000
  Q      7.350000    2.810000    2.820000
  Q     19.670000    9.670000    8.550000
  Q     19.370000    9.520000   10.070000
  Q     19.350000    9.900000    9.300000
  Q      6.230000   14.470000    8.020000
  Q      7.780000   14.320000    8.460000
  Q      7.030000   14.740000    8.270000
  Q     18.060000    4.600000    7.520000
  Q     17.750000    3.260000    6.940000
  Q     17.900000    4.080000    6.920000
  Q     19.070000   14.410000    9.210000
  Q     17.990000   15.410000    9.310000
  Q     18.760000   15.130000    9.440000
  Q     18.290000    6.990000    5.510000
  Q     17.500000    5.840000    6.080000
  Q     17.610000    6.530000    5.600000
  Q     12.720000    7.570000    1.790000
  Q     11.380000    7.190000    1.280000
  Q     12.030000    7.100000    1.770000
  Q     12.200000   14.080000   19.660000
  Q     11.890000   13.000000   18.550000
  Q     12.360000   13.550000   18.980000
  Q      4.840000   11.690000    1.970000
  Q      5.980000   11.280000    2.780000
  Q      5.270000   11.690000    2.650000
  Q     10.400000    5.420000   16.940000
  Q     10.710000    4.250000   17.810000
  Q     10.600000    5.060000   17.660000
  Q     18.540000   15.820000   17.690000
  Q     20.010000   16.470000   17.600000
  Q     19.310000   16.110000   17.980000
  Q      7.600000    7.050000   17.510000
  Q      7.030000    8.170000   16.620000
  Q      7.290000    7.370000   16.780000
  Q      6.320000    5.870000    1.220000
  Q      7.880000    5.460000    1.020000
  Q      7.030000    5.550000    0.840000
  Q     15.100000    8.630000    2.020000
  Q     13.880000    9.640000    2.020000
  Q     14.290000    8.890000    2.210000
  Q     13.770000    3.340000    7.460000
  Q     14.030000    2.570000    8.740000
  Q     13.940000    3.250000    8.260000
  Q      0.680000   10.890000   11.210000
  Q      0.450000   11.270000   12.620000
  Q      0.620000   10.720000   11.990000
  Q      4.470000   12.120000   16.580000
  Q      5.240000   12.620000   17.810000
  Q      4.880000   12.060000   17.310000
  Q      2.150000   12.810000   10.140000
  Q      1.890000   14.100000   10.950000
  Q      2.330000   13.420000   10.720000
  Q      3.510000    7.260000   12.630000
  Q      3.080000    5.870000   13.040000
  Q      3.450000    6.610000   13.150000
  Q     13.440000   11.500000    1.130000
  Q     12.440000   11.550000    2.220000
  Q     12.800000   11.220000    1.570000
  Q      6.590000    8.270000    5.540000
  Q      6.910000    8.820000    4.160000
  Q      6.560000    8.840000    4.910000
  Q     12.830000    4.950000    2.310000
  Q     14.280000    4.930000    2.720000
  Q     13.550000    4.580000    2.480000
  Q      6.980000    4.100000   11.030000
  Q      7.730000    2.830000   10.920000
  Q      7.650000    3.640000   11.120000
  Q      9.060000   14.530000    4.980000
  Q      8.480000   14.240000    6.280000
  Q      9.120000   14.450000    5.770000
  Q     10.960000   16.950000    2.900000
  Q     11.970000   17.570000    1.870000
  Q     11.190000   17.340000    2.160000
  Q     11.950000    7.690000   20.480000
  Q     10.460000    7.300000   20.140000
  Q     11.100000    7.670000   20.590000
  Q     15.660000   11.790000    1.360000
  Q     15.020000   13.060000    0.530000
  Q     15.190000   12.210000    0.750000
  Q      5.550000    6.880000   16.460000
  Q      4.550000    6.520000   15.330000
  Q      4.790000    6.860000   16.060000
  Q     19.590000    6.270000   14.640000
  Q     19.000000    7.740000   14.160000
  Q     19.020000    6.890000   14.370000
  Q     13.410000    3.470000    4.970000
  Q     12.360000    4.010000    5.910000
  Q     12.940000    3.470000    5.650000
  Q      8.500000    5.380000   20.150000
  Q      9.560000    5.740000   19.150000
  Q      8.940000    5.920000   19.740000
  Q      5.720000    6.380000   10.700000
  Q      4.610000    5.320000   10.740000
  Q      5.380000    5.600000   10.880000
  Q      7.330000    8.550000   20.020000
  Q      7.430000    9.570000   18.940000
  Q      7.670000    9.170000   19.650000
  Q     17.060000   18.050000   13.250000
  Q     16.300000   18.090000   11.870000
  Q     16.450000   18.260000   12.700000
  Q      9.760000    2.240000   16.910000
  Q     10.610000    2.890000   15.750000
  Q     10.450000    2.390000   16.430000
  Q      9.890000   18.180000   19.360000
  Q     10.620000   18.080000   18.000000
  Q     10.010000   17.900000   18.550000
  Q     12.970000   18.780000   11.260000
  Q     12.490000   17.940000   10.070000
  Q     12.730000   18.660000   10.450000
  Q     19.980000    8.380000   12.460000
  Q     20.820000    9.270000   11.610000
  Q     20.330000    8.620000   11.750000
  Q     13.480000    2.660000   12.440000
  Q     13.370000    4.180000   12.100000
  Q     13.390000    3.500000   12.620000
  Q     12.560000   17.340000    6.390000
  Q     12.810000   18.700000    6.920000
  Q     13.020000   17.950000    6.650000
  Q     17.040000    4.370000   12.410000
  Q     17.610000    5.600000   13.120000
  Q     17.100000    5.220000   12.570000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.616912   18.500419   17.158713
   1 H     1.0000    0     1.008   19.294104   17.801220   15.873700
   2 H     1.0000    0     1.008   21.977515   17.045330   17.706734
   3 C     6.0000    0    12.011   19.180720   19.728741   19.445282
   4 H     1.0000    0     1.008   17.952398   21.335008   18.859467
   5 H     1.0000    0     1.008   18.141371   18.160268   20.333453
   6 C     6.0000    0    12.011   21.127138   20.673604   21.391700
   7 H     1.0000    0     1.008   21.637364   22.468844   20.975960
   8 H     1.0000    0     1.008   22.997967   19.728741   21.278316
   9 C     6.0000    0    12.011   20.522426   20.598015   24.188495
  10 H     1.0000    0     1.008   20.938166   18.632700   24.679823
  11 H     1.0000    0     1.008   18.802775   21.240522   24.755412
  12 O     8.0000    0    15.999   22.242077   22.128693   25.435714
  13 H     1.0000    0     1.008   21.731851   23.923933   25.095563
  14 O     8.0000    0    15.999   22.072001   20.295659   15.722521
  15 H     1.0000    0     1.008   21.032652   21.826337   15.514652
  16 O     8.0000    0    15.999   14.154049   19.426385   25.227844
  17 H     1.0000    0     1.008   12.453295   18.783878   25.700275
  18 H     1.0000    0     1.008   13.851693   20.881474   24.264084
  19 O     8.0000    0    15.999   24.679823   26.871906   21.637364
  20 H     1.0000    0     1.008   25.681378   25.832556   20.465734
  21 H     1.0000    0     1.008   26.040426   27.665591   22.714508
  22 O     8.0000    0    15.999   15.873700   21.542878   29.895467
  23 H     1.0000    0     1.008   17.045330   22.752303   29.404139
  24 H     1.0000    0     1.008   15.136706   20.881474   28.345892
  25 O     8.0000    0    15.999   14.853247   24.226289   22.979070
  26 H     1.0000    0     1.008   15.042220   25.454611   24.301878
  27 H     1.0000    0     1.008   15.968186   24.698721   21.656261
  28 O     8.0000    0    15.999   28.175817   18.481522   19.445282
  29 H     1.0000    0     1.008   29.612009   17.423275   19.256309
  30 H     1.0000    0     1.008   27.608899   18.651597   17.725631
  31 O     8.0000    0    15.999   19.256309   26.097118   29.555317
  32 H     1.0000    0     1.008   19.350796   27.590002   30.537974
  33 H     1.0000    0     1.008   20.711398   24.982179   29.952159
  34 O     8.0000    0    15.999   15.665830   29.971056   32.900132
  35 H     1.0000    0     1.008   16.024878   28.478173   33.977276
  36 H     1.0000    0     1.008   16.516206   31.407248   33.788303
  37 O     8.0000    0    15.999   20.730296   26.399474   15.250090
  38 H     1.0000    0     1.008   19.483076   26.947495   13.946179
  39 H     1.0000    0     1.008   21.542878   27.816769   16.119364
  40 O     8.0000    0    15.999    9.732090   17.272097   27.533310
  41 H     1.0000    0     1.008    8.673843   18.576008   27.892358
  42 H     1.0000    0     1.008    9.240761   16.251645   28.931707
  43 O     8.0000    0    15.999   25.303433   25.643584   12.434398
  44 H     1.0000    0     1.008   25.813659   23.961727   11.961966
  45 H     1.0000    0     1.008   23.602679   25.530200   13.303672
  46 O     8.0000    0    15.999   27.684488   28.270303   25.567995
  47 H     1.0000    0     1.008   27.514413   27.023084   26.871906
  48 H     1.0000    0     1.008   27.646693   29.838776   26.399474
  49 O     8.0000    0    15.999   24.094008   30.330104   17.650042
  50 H     1.0000    0     1.008   24.849899   29.063988   18.859467
  51 H     1.0000    0     1.008   25.265638   30.405693   16.176056
  52 O     8.0000    0    15.999   14.135151   28.856118   26.966392
  53 H     1.0000    0     1.008   14.739864   30.462385   26.097118
  54 H     1.0000    0     1.008   15.571343   28.081330   27.608899
  55 O     8.0000    0    15.999   10.034446   22.827892   21.542878
  56 H     1.0000    0     1.008    8.465973   23.262529   22.223179
  57 H     1.0000    0     1.008   11.036001   24.150700   22.242077
  58 O     8.0000    0    15.999   19.199618   31.841885   28.572659
  59 H     1.0000    0     1.008   17.612248   31.426146   29.290755
  60 H     1.0000    0     1.008   19.501974   30.915920   27.023084
  61 O     8.0000    0    15.999   31.747399   21.864131   16.837460
  62 H     1.0000    0     1.008   32.881235   22.997967   15.817008
  63 H     1.0000    0     1.008   32.824543   20.371248   17.158713
  64 O     8.0000    0    15.999   15.495754   22.752303   13.681617
  65 H     1.0000    0     1.008   16.346131   22.053104   12.150939
  66 H     1.0000    0     1.008   14.683172   21.429494   14.664275
  67 O     8.0000    0    15.999   17.479967   14.947734   24.849899
  68 H     1.0000    0     1.008   16.213850   16.346131   24.717618
  69 H     1.0000    0     1.008   16.648487   13.454850   25.379022
  70 O     8.0000    0    15.999   12.698960   18.670494   32.597776
  71 H     1.0000    0     1.008   13.757206   20.012200   32.030858
  72 H     1.0000    0     1.008   11.149384   19.728741   32.862337
  73 O     8.0000    0    15.999   20.106686   26.834111   24.453056
  74 H     1.0000    0     1.008   20.257864   26.777419   26.304988
  75 H     1.0000    0     1.008   21.561775   27.552207   23.734960
  76 O     8.0000    0    15.999   19.785433   12.547782   20.238967
  77 H     1.0000    0     1.008   19.388590   11.017103   19.350796
  78 H     1.0000    0     1.008   18.405933   13.133597   21.297214
  79 O     8.0000    0    15.999   17.498864   26.437269   19.369693
  80 H     1.0000    0     1.008   18.613802   26.758522   20.843679
  81 H     1.0000    0     1.008   18.670494   26.040426   18.084679
  82 O     8.0000    0    15.999   17.234302   12.491090   14.966631
  83 H     1.0000    0     1.008   17.612248   12.963521   16.705179
  84 H     1.0000    0     1.008   18.481522   11.262768   14.437508
  85 O     8.0000    0    15.999   27.608899   24.660926   17.876809
  86 H     1.0000    0     1.008   26.512858   24.377467   16.402823
  87 H     1.0000    0     1.008   28.515967   23.092453   17.933501
  88 O     8.0000    0    15.999   27.438823   21.032652   24.056214
  89 H     1.0000    0     1.008   25.794762   21.505083   24.679823
  90 H     1.0000    0     1.008   27.230954   20.333453   22.355460
  91 O     8.0000    0    15.999   23.470399   22.582227   30.330104
  92 H     1.0000    0     1.008   23.319220   21.335008   28.931707
  93 H     1.0000    0     1.008   23.678268   21.486186   31.785194
  94 O     8.0000    0    15.999   23.130248   18.557111   10.809233
  95 H     1.0000    0     1.008   23.394810   18.500419   12.623371
  96 H     1.0000    0     1.008   21.505083   17.650042   10.639158
  97 O     8.0000    0    15.999   20.125583   14.116254   29.045091
  98 H     1.0000    0     1.008   19.426385   14.475302   27.438823
  99 H     1.0000    0     1.008   21.486186   15.287884   29.045091
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 107 H     1.0000    0     1.008   18.216960   14.550891   12.264323
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 149 Q     0.6645    0     0.000   28.308097   31.501735   30.991509
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 232 Q     0.6645    0     0.000   27.741180   33.750509   19.388590
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 235 Q     0.6645    0     0.000   22.846789    7.955747   16.931946
 236 Q     0.6645    0     0.000   21.278316    7.388829   19.237412
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 239 Q     0.6645    0     0.000   13.946179   33.731611   23.338118
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 241 Q     0.6645    0     0.000   21.013755   18.632700    2.192082
 242 Q     0.6645    0     0.000   19.445282   16.856357    0.377945
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 245 Q     0.6645    0     0.000    6.368377   27.608899   28.856118
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 247 Q     0.6645    0     0.000   30.745844   27.646693   36.301639
 248 Q     0.6645    0     0.000   29.744289   25.265638   35.300084
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 250 Q     0.6645    0     0.000   22.601125   29.063988    3.817247
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 254 Q     0.6645    0     0.000    4.913288   19.407487   27.023084
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 256 Q     0.6645    0     0.000   37.095324   22.846789   30.726947
 257 Q     0.6645    0     0.000   34.260735   22.620022   30.103337
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 260 Q     0.6645    0     0.000   35.772516   25.662481   13.228083
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 263 Q     0.6645    0     0.000   30.897022   22.695611   22.015309
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 266 Q     0.6645    0     0.000   19.218515   25.908145    1.190527
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 506 Q     0.6645    0     0.000   33.996173   29.120680   17.593350
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 515 Q     0.6645    0     0.000   22.468844   24.566440   35.054420
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 517 Q     0.6645    0     0.000    9.146274   22.090899    3.722760
 518 Q     0.6645    0     0.000   11.300562   21.316111    5.253439
 519 Q    -1.3290    0     0.000    9.958857   22.090899    5.007774
 520 Q     0.6645    0     0.000   19.653152   10.242316   32.011961
 521 Q     0.6645    0     0.000   20.238967    8.031336   33.656022
 522 Q    -1.3290    0     0.000   20.031097    9.562014   33.372564
 523 Q     0.6645    0     0.000   35.035523   29.895467   33.429255
 524 Q     0.6645    0     0.000   37.813420   31.123789   33.259180
 525 Q    -1.3290    0     0.000   36.490612   30.443488   33.977276
 526 Q     0.6645    0     0.000   14.361919   13.322569   33.089105
 527 Q     0.6645    0     0.000   13.284775   15.439063   31.407248
 528 Q    -1.3290    0     0.000   13.776104   13.927282   31.709605
 529 Q     0.6645    0     0.000   11.943069   11.092692    2.305466
 530 Q     0.6645    0     0.000   14.891042   10.317905    1.927521
 531 Q    -1.3290    0     0.000   13.284775   10.487980    1.587370
 532 Q     0.6645    0     0.000   28.534865   16.308337    3.817247
 533 Q     0.6645    0     0.000   26.229399   18.216960    3.817247
 534 Q    -1.3290    0     0.000   27.004186   16.799665    4.176295
 535 Q     0.6645    0     0.000   26.021529    6.311685   14.097357
 536 Q     0.6645    0     0.000   26.512858    4.856596   16.516206
 537 Q    -1.3290    0     0.000   26.342782    6.141610   15.609138
 538 Q     0.6645    0     0.000    1.285014   20.579118   21.183830
 539 Q     0.6645    0     0.000    0.850377   21.297214   23.848344
 540 Q    -1.3290    0     0.000    1.171630   20.257864   22.657816
 541 Q     0.6645    0     0.000    8.447076   22.903481   31.331659
 542 Q     0.6645    0     0.000    9.902165   23.848344   33.656022
 543 Q    -1.3290    0     0.000    9.221864   22.790097   32.711159
 544 Q     0.6645    0     0.000    4.062911   24.207392   19.161823
 545 Q     0.6645    0     0.000    3.571582   26.645138   20.692501
 546 Q    -1.3290    0     0.000    4.403062   25.360125   20.257864
 547 Q     0.6645    0     0.000    6.632939   13.719412   23.867241
 548 Q     0.6645    0     0.000    5.820356   11.092692   24.642029
 549 Q    -1.3290    0     0.000    6.519555   12.491090   24.849899
 550 Q     0.6645    0     0.000   25.397919   21.731851    2.135391
 551 Q     0.6645    0     0.000   23.508193   21.826337    4.195192
 552 Q    -1.3290    0     0.000   24.188495   21.202727    2.966870
 553 Q     0.6645    0     0.000   12.453295   15.628035   10.469083
 554 Q     0.6645    0     0.000   13.058008   16.667385    7.861261
 555 Q    -1.3290    0     0.000   12.396603   16.705179    9.278555
 556 Q     0.6645    0     0.000   24.245186    9.354144    4.365267
 557 Q     0.6645    0     0.000   26.985289    9.316350    5.140055
 558 Q    -1.3290    0     0.000   25.605789    8.654946    4.686521
 559 Q     0.6645    0     0.000   13.190288    7.747877   20.843679
 560 Q     0.6645    0     0.000   14.607583    5.347925   20.635809
 561 Q    -1.3290    0     0.000   14.456405    6.878603   21.013755
 562 Q     0.6645    0     0.000   17.120919   27.457721    9.410836
 563 Q     0.6645    0     0.000   16.024878   26.909700   11.867480
 564 Q    -1.3290    0     0.000   17.234302   27.306543   10.903720
 565 Q     0.6645    0     0.000   20.711398   32.030858    5.480206
 566 Q     0.6645    0     0.000   22.620022   33.202488    3.533788
 567 Q    -1.3290    0     0.000   21.146035   32.767851    4.081808
 568 Q     0.6645    0     0.000   22.582227   14.531994   38.701591
 569 Q     0.6645    0     0.000   19.766535   13.795001   38.059084
 570 Q    -1.3290    0     0.000   20.975960   14.494199   38.909461
 571 Q     0.6645    0     0.000   29.593111   22.279871    2.570028
 572 Q     0.6645    0     0.000   28.383687   24.679823    1.001555
 573 Q    -1.3290    0     0.000   28.704940   23.073556    1.417295
 574 Q     0.6645    0     0.000   10.487980   13.001316   31.104892
 575 Q     0.6645    0     0.000    8.598254   12.321014   28.969502
 576 Q    -1.3290    0     0.000    9.051788   12.963521   30.349002
 577 Q     0.6645    0     0.000   37.019735   11.848583   27.665591
 578 Q     0.6645    0     0.000   35.904797   14.626480   26.758522
 579 Q    -1.3290    0     0.000   35.942591   13.020213   27.155365
 580 Q     0.6645    0     0.000   25.341227    6.557350    9.391939
 581 Q     0.6645    0     0.000   23.357015    7.577802   11.168281
 582 Q    -1.3290    0     0.000   24.453056    6.557350   10.676953
 583 Q     0.6645    0     0.000   16.062672   10.166727   38.077982
 584 Q     0.6645    0     0.000   18.065782   10.847028   36.188255
 585 Q    -1.3290    0     0.000   16.894152   11.187179   37.303194
 586 Q     0.6645    0     0.000   10.809233   12.056453   20.220070
 587 Q     0.6645    0     0.000    8.711637   10.053343   20.295659
 588 Q    -1.3290    0     0.000   10.166727   10.582466   20.560220
 589 Q     0.6645    0     0.000   13.851693   16.157158   37.832317
 590 Q     0.6645    0     0.000   14.040665   18.084679   35.791413
 591 Q    -1.3290    0     0.000   14.494199   17.328789   37.133119
 592 Q     0.6645    0     0.000   32.238728   34.109557   25.038871
 593 Q     0.6645    0     0.000   30.802536   34.185146   22.431049
 594 Q    -1.3290    0     0.000   31.085995   34.506399   23.999522
 595 Q     0.6645    0     0.000   18.443727    4.232987   31.955269
 596 Q     0.6645    0     0.000   20.049994    5.461309   29.763187
 597 Q    -1.3290    0     0.000   19.747638    4.516445   31.048200
 598 Q     0.6645    0     0.000   18.689391   34.355221   36.585098
 599 Q     0.6645    0     0.000   20.068892   34.166249   34.015070
 600 Q    -1.3290    0     0.000   18.916159   33.826098   35.054420
 601 Q     0.6645    0     0.000   24.509748   35.489057   21.278316
 602 Q     0.6645    0     0.000   23.602679   33.901687   19.029542
 603 Q    -1.3290    0     0.000   24.056214   35.262290   19.747638
 604 Q     0.6645    0     0.000   37.756728   15.835905   23.545988
 605 Q     0.6645    0     0.000   39.344098   17.517761   21.939720
 606 Q    -1.3290    0     0.000   38.418132   16.289439   22.204282
 607 Q     0.6645    0     0.000   25.473508    5.026672   23.508193
 608 Q     0.6645    0     0.000   25.265638    7.899055   22.865686
 609 Q    -1.3290    0     0.000   25.303433    6.614041   23.848344
 610 Q     0.6645    0     0.000   23.734960   32.767851   12.075350
 611 Q     0.6645    0     0.000   24.207392   35.337879   13.076905
 612 Q    -1.3290    0     0.000   24.604234   33.920584   12.566679
 613 Q     0.6645    0     0.000   32.200933    8.258103   23.451501
 614 Q     0.6645    0     0.000   33.278077   10.582466   24.793207
 615 Q    -1.3290    0     0.000   32.314317    9.864370   23.753858

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.043695357851     0.00000000     0.00000000
 H      1   2   0     1.093343495888   111.39637092     0.00000000
 C      1   2   3     1.569777054234   108.92231805   233.46795197
 H      4   1   2     1.114046677658   112.57666696   299.23797442
 H      4   1   2     1.101044958210   104.99514143    63.47589959
 C      4   1   2     1.540064933696   109.03559450   177.91074453
 H      7   4   1     1.011830025251   109.74725775    88.82683781
 H      7   4   1     1.110720486891   114.44602503   337.40849024
 C      7   4   1     1.514727698301   120.23881634   213.60115230
 H     10   7   4     1.094349121624   102.40162560    81.59422250
 H     10   7   4     1.016710381574   117.94082776   313.84169003
 O     10   7   4     1.385568475392   108.13346508   195.57302793
 H     13  10   7     1.003892424516   106.92774321    75.08646200
 O      1   2   3     1.439791651594   104.39971444   112.37086163
 H     15   1   2     0.985241087247   107.62863205    75.50750741
 O     12  10   7     2.652489396774   137.46543530    85.41981540
 H     17  12  10     0.994032192638   170.82142370   113.36606212
 H     17  12  10     0.937336652436    79.03060512   232.15787183
 O      8   7   4     2.853681832300   152.93325809   188.49434060
 H     20   8   7     0.983768265396    76.71327056    84.88681910
 H     20   8   7     1.009801960782   144.20323259   353.10146376
 O     17  12  10     2.860664258525    69.18553746   125.04111821
 H     23  17  12     0.928224110870   103.92030578    26.78621638
 H     23  17  12     0.973139250056     5.21531931   143.79542933
 O     19  17  12     1.968806745214   151.70239162   341.00521600
 H     26  19  17     0.960468635615   112.62646627   296.77593772
 H     26  19  17     0.948999473129   131.22066172    78.90851446
 O      9   7   4     2.980620740718   159.49104942    78.72922223
 H     29   9   7     0.949315542904   154.27003332   201.97277592
 H     29   9   7     0.962392851179    90.02596611   320.22954940
 O     24  23  17     2.123252222417   158.79405138   151.97202265
 H     32  24  23     0.947100839404   138.16995757   350.71418098
 H     32  24  23     0.992522040058    86.55589674   106.91751540
 O     33  32  24     2.636778337290   128.30376961   329.98069826
 H     35  33  32     0.992522040058    75.54204910    76.00631949
 H     35  33  32     1.000499875062   104.65873606   177.43047650
 O     16  15   1     2.429320892760   149.56228070   144.15625034
 H     38  16  15     0.997897790357   111.89484980   140.71384556
 H     38  16  15     0.979285453788   134.98617159   320.73914751
 O     18  17  19     1.911674658513   162.31881584   214.85610509
 H     41  18  17     0.908735385027   104.62738653   112.02722334
 H     41  18  17     0.952260468569   146.85430242   345.98471136
 O     38  16  15     2.869930312743    80.53423464    39.50605837
 H     44  38  16     0.963068014213   119.99834734     9.76784082
 H     44  38  16     1.012521604708    12.27813303    26.71777956
 O     22  20   8     1.771835206784   154.99482454   326.45479736
 H     47  22  20     0.959062041789   116.28078917    23.22316622
 H     47  22  20     0.939627585802   123.24035711   250.19770194
 O     40  38  16     2.060946384552   165.12285160    54.22004693
 H     50  40  38     1.009207609959    94.61360899   296.51944863
 H     50  40  38     0.997196068985    97.22302035    43.35228561
 O     27  26  19     2.336343296693   160.02572384   257.67426050
 H     53  27  26     1.018086440338   107.81703526   273.37114096
 H     53  27  26     0.928062497895    73.29105956   171.40829808
 O     19  17  12     2.686056589128   137.31264059   166.79730575
 H     56  19  17     0.933488082409   123.80669236    61.98178517
 H     56  19  17     0.952785390316    69.83099425   149.92278497
 O     33  32  24     2.480020161208   121.65576751   234.24959520
 H     59  33  32     0.947839648886    69.50569842   101.83069127
 H     59  33  32     0.968555625661    83.72605935   345.93398429
 O     31  29   9     2.811938832905    88.38435304   129.54920562
 H     62  31  29     1.005783276854   156.20552800   179.77482683
 H     62  31  29     0.988888264669    86.40002432    65.18412443
 O     39  38  16     3.065958251510   106.04060292    29.46737141
 H     65  39  38     0.997747463039    89.72466922   260.62187240
 H     65  39  38     0.972265395867   143.25071920    27.95253814
 O     11  10   7     2.675724201034   124.26912625   264.62068528
 H     68  11  10     1.000699755171    85.21837046   348.51526236
 H     68  11  10     0.946625585963   159.39655340   213.37029315
 O     23  17  12     2.679122990831    92.25007459   204.31548850
 H     71  23  17     0.952732911156    16.37119753   209.74459768
 H     71  23  17     1.002796090938   105.69116200   265.92011889
 O     14  13  10     1.796329591139   166.90112622    30.40101600
 H     74  14  13     0.983717439105    75.30706541    94.62661621
 H     74  14  13     0.938988817825    91.77343812   205.27677454
 O      3   1   2     2.967423124531   115.28973932   299.00129084
 H     77   3   1     0.959739548002   122.77224791    96.73465950
 H     77   3   1     0.970875893202   107.35548047   323.58214200
 O     28  26  19     1.722382071435   162.04092536   163.68983535
 H     80  28  26     0.992673158698    79.57086330    91.36797364
 H     80  28  26     0.943874991723   134.12185639   188.50809558
 O     78  77   3     2.700074073058   105.62593759   317.86190562
 H     83  78  77     0.974114982946    34.50778235   336.96392319
 H     83  78  77     0.967729300993    76.50403463   131.63865890
 O     21  20   8     1.817058061813   165.54796498   133.82381468
 H     86  21  20     0.983514107677   108.59956377   280.10068556
 H     86  21  20     0.959270556204   123.54124505   162.64990771
 O     29   9   7     2.815705950557    58.96880238   108.79726972
 H     89  29   9     0.963483263996   123.11230078   358.22945521
 H     89  29   9     0.979285453788    15.84576525   337.66886793
 O     34  32  24     1.945379140425   172.77483129    57.64260865
 H     92  34  32     0.994786409236   107.23517752   353.42922577
 H     92  34  32     0.970257697728   123.84316661   235.80039896
 O     15   1   2     2.814249455894   112.23382496   319.17695342
 H     95  15   1     0.970618359604    28.96008958   287.43114617
 H     95  15   1     0.988989383158    93.99689219    34.21076944
 O     68  11  10     2.661202735607    77.80468222   224.10398710
 H     98  68  11     0.946308617735     8.81105626   321.93575283
 H     98  68  11     0.950157881618   106.90334539   355.54543368
 O     31  29   9     1.989321492369   155.49791841   181.18780956
 H    101  31  29     0.964416922290   107.01169747   291.19719009
 H    101  31  29     0.940265919833   136.03445964    51.78813769
 O     18  17  19     2.722535582871   124.87182839    60.28752441
 H    104  18  17     0.988635423197    53.28844809   165.22560242
 H    104  18  17     0.934933152691    71.25685563   293.72961137
 O     97  95  15     1.822662887097   169.69191357   298.67532940
 H    107  97  95     0.998448796884   125.96994249    15.30766221
 H    107  97  95     0.994535067255   114.32591019   245.11961374
 O     30  29   9     1.978913843501   158.03093730    25.77853789
 H    110  30  29     1.012570985166   109.12190341   289.03616743
 H    110  30  29     0.974525525576   136.75585786   155.53837138
 Q     57  56  19     2.756320010449   100.12449328   149.93385842
 Q    113  57  56     1.454028885545    70.45481019    26.09069604
 Q    113  57  56     0.805543294926    93.50133880    13.98499580
 Q     36  35  33     2.294602362066   120.01970624   157.50801466
 Q    116  36  35     1.539545387444   112.01833502   327.44246011
 Q    116  36  35     0.832646383527   134.57775557   314.31868591
 Q     47  22  20     1.968857536746    94.18203643   154.41991814
 Q    119  47  22     1.595524991970   116.80471414   288.93183491
 Q    119  47  22     0.864060183089   132.03932199   267.83009494
 Q     36  35  33     2.273917324794   159.17711505   310.63198426
 Q    122  36  35     1.446305638515    77.55035526   255.25159900
 Q    123 122  36     0.801623352953    27.63812793   319.59209961
 Q     94  92  34     3.266603740891   116.89254006   278.61482208
 Q    125  94  92     1.623021872927   126.83395158   217.22409231
 Q    126 125  94     0.862264460592    21.79910130    38.09433620
 Q     53  27  26     2.062643934372    78.30535403     7.11287524
 Q    128  53  27     1.622991065903   151.45431991   115.99754946
 Q    128  53  27     0.866083136887   174.11307871   112.19903464
 Q    115 113  57     5.218198923000   120.49319827   152.03461742
 Q    131 115 113     1.516212386178    37.11443480    82.98343887
 Q    132 131 115     0.827828484651    25.84689852   113.70594420
 Q     89  29   9     3.866406600450    90.17999259   149.98367923
 Q    134  89  29     1.438818960120   133.89377732   127.65912573
 Q    134  89  29     0.794669742723   144.80676016    85.67088468
 Q     45  44  38     2.531422524985   139.25028925   153.05859000
 Q    137  45  44     1.616508583336    52.34438932   218.22816575
 Q    137  45  44     0.844097150807    31.10222469   220.05397656
 Q    137  45  44     4.331674041292   133.64126260    94.79468302
 Q    140 137  45     1.533949151700   112.00838081   283.66430162
 Q    141 140 137     0.826680107418    25.74606343   220.68969897
 Q    112 110  30     2.519543609466   170.15476525   287.47469815
 Q    143 112 110     1.465435088975    68.98796586   245.47347240
 Q    144 143 112     0.826740588093    29.09079376    27.68493334
 Q     94  92  34     3.119967948553   158.03813490   160.24284961
 Q    146  94  92     1.663189706558    56.42787776   103.45590000
 Q    146  94  92     0.873899307701    44.24772164    81.94764327
 Q     49  47  22     2.542459439204   125.04527571   197.87401888
 Q    149  49  47     1.485159924049    75.67898637   236.00052361
 Q    150 149  49     0.828794305000    27.20769521   292.97345786
 Q     50  40  38     4.128704397266   116.78691742   132.64031147
 Q    152  50  40     1.550032257729   135.53276813   322.72705700
 Q    153 152  50     0.846935652810    25.00831679    26.12776793
 Q     92  34  32     3.072035156049   129.04207319   127.83037622
 Q    155  92  34     1.527416118810    25.26296946   326.49296440
 Q    156 155  92     0.840119039184    26.32836124   155.34650150
 Q     97  95  15     2.004220546746   123.57894991    73.29512072
 Q    158  97  95     1.527154216181    86.00013879    29.82011095
 Q    158  97  95     0.829819257429   111.45027616    30.83991310
 Q    160 158  97     4.577204386959    94.22454657   114.61029511
 Q    161 160 158     1.498899596371    44.25218709   310.10154895
 Q    162 161 160     0.828492607088    26.39162044    93.21901533
 Q    123 122  36     2.479112744512   145.77889204    16.27773825
 Q    164 123 122     1.497531301843    77.05609204   194.45093401
 Q    164 123 122     0.821401241781    61.04632318   172.45346442
 Q     39  38  16     2.185795049862   116.56028426   255.10508001
 Q    167  39  38     1.502897202073   104.59001142   358.80653095
 Q    168 167  39     0.827103379270    27.82761813   218.25548623
 Q    169 168 167     2.468845884214    82.20368018   183.48964963
 Q    170 169 168     1.509205088780   141.03319947   103.43148216
 Q    170 169 168     0.820609529557   129.29987804    71.37604711
 Q    146  94  92     3.136829609654   128.46312158   152.40418367
 Q    173 146  94     1.479526951427    67.79557494   191.51947684
 Q    174 173 146     0.826438140456    27.27399902   327.12086502
 Q    124 123 122     2.584298744341    95.35671933   272.07082227
 Q    176 124 123     1.616075493286   143.96042805   129.20806648
 Q    176 124 123     0.882326470191   123.41494408   149.13123337
 Q    103 101  31     2.567820087156   111.02654826    54.74002623
 Q    179 103 101     1.550129026888    60.57222337    91.59806692
 Q    179 103 101     0.834625664595    79.26231161   107.09529158
 Q    152  50  40     2.983119172946    78.32476397    64.05970609
 Q    182 152  50     1.464035518695   124.90502997   179.53354492
 Q    182 152  50     0.819634064690   110.04833916   151.40873722
 Q    133 132 131     3.603623176749    89.43916813   150.44742203
 Q    185 133 132     1.545153714036    27.29227199   238.75920310
 Q    186 185 133     0.851821577562    25.04919334   108.79969513
 Q    115 113  57     2.971245530077   112.23492357   255.18128723
 Q    188 115 113     1.422849254138    66.55415637    31.38478653
 Q    189 188 115     0.790442913815    27.69840932   191.03571612
 Q    170 169 168     2.611972434770   119.68574554   286.43390247
 Q    191 170 169     1.577117624022   139.83509384   140.24887854
 Q    191 170 169     0.853287759200   135.29253184   176.67619269
 Q     86  21  20     1.987309739321   113.73368328    29.01910392
 Q    194  86  21     1.559294712362   152.45716261   246.36315679
 Q    194  86  21     0.853580693315   165.39285338   313.25857310
 Q     65  39  38     2.251266310324   112.83292124   158.00996048
 Q    197  65  39     1.491777463297   155.61944253   339.72374494
 Q    198 197  65     0.823346828499    25.32614221   271.57327739
 Q     77   3   1     1.746224498740    78.38581043   190.00182631
 Q    200  77   3     1.542303472083   151.99720801   298.61659786
 Q    201 200  77     0.853404944912    25.52943316   181.79032957
 Q     83  78  77     1.701440566109   142.80679059   235.68446997
 Q    203  83  78     1.552063143045   141.48372063    28.69746592
 Q    204 203  83     0.850705589496    25.18851192   187.62965185
 Q    174 173 146     2.064218980632   147.95767556   213.14932291
 Q    206 174 173     1.569012428249    68.20915781   176.41605429
 Q    207 206 174     0.853053339481    23.38596903    62.95636681
 Q     78  77   3     2.906785165780    97.73339193   147.95202216
 Q    209  78  77     1.461163919620    63.89472819   136.57288368
 Q    209  78  77     0.804238770515    65.69508994   166.34556670
 Q    163 162 161     3.475356096863   122.08920540   165.17068340
 Q    212 163 162     1.629877295995    22.68501410   233.27128701
 Q    212 163 162     0.864985549012    42.59452572   227.83097548
 Q    121 119  47     2.233562177330   120.72371635   263.16955903
 Q    215 121 119     1.610652041876   119.82460431   110.82420074
 Q    216 215 121     0.884590300648    24.57581497   182.04453229
 Q    207 206 174     2.705882480818   164.39159192    90.48022585
 Q    218 207 206     1.460342425598    89.73755452   245.27989400
 Q    218 207 206     0.810493676718    84.15868195   271.84345445
 Q    104  18  17     2.001249609619   161.28852746    62.12995213
 Q    221 104  18     1.626714480172   141.43640647   126.60976627
 Q    222 221 104     0.868907359849    20.87323144   219.63602635
 Q    178 176 124     1.832102617213   108.17786343   338.70730366
 Q    224 178 176     1.526728528587   143.80459509   265.30523908
 Q    225 224 178     0.824863625092    25.01638123   148.61157501
 Q     89  29   9     1.860537556729    92.78564906   120.01652132
 Q    227  89  29     1.529575104400   150.97423449   302.68765579
 Q    227  89  29     0.837914076741   169.36662248   242.45218003
 Q    204 203  83     3.986439514153   104.58464165   256.17707816
 Q    230 204 203     1.589150716578    79.98319736   188.84771839
 Q    231 230 204     0.862148479092    23.41061314    22.21690419
 Q     52  50  40     2.781905821555    80.81103228   179.57792632
 Q    233  52  50     1.508144555406    64.35945118   146.57655619
 Q    234 233  52     0.819390017025    25.05234947   166.86583872
 Q     78  77   3     2.758930952380   125.28453665    63.10080698
 Q    236  78  77     1.505755624263    51.35176881   113.35575692
 Q    237 236  78     0.838689453850    26.31413510    42.31573597
 Q     54  53  27     2.480604764972   176.19392892   257.12673285
 Q    239  54  53     1.441561653208    65.80987367   188.63154812
 Q    240 239  54     0.799562380306    27.73431214    32.36686547
 Q    162 161 160     2.947015439389   112.79908618   271.58754302
 Q    242 162 161     1.579271984175    63.35501106   295.02687718
 Q    242 162 161     0.855219270129    41.33940083   301.53518738
 Q    164 123 122     2.821648454361   107.69512171    62.25585503
 Q    245 164 123     1.537335357038   148.40408202   148.75992028
 Q    245 164 123     0.853111950450   141.88087743   102.85167079
 Q    127 126 125     3.039391386446    96.37287049    87.02146449
 Q    248 127 126     1.466083217283    33.23807783   130.40565520
 Q    248 127 126     0.807589004383    57.09623655   109.69204379
 Q    172 170 169     3.194370047443    93.60011598    42.82958890
 Q    251 172 170     1.521840990380    31.79112241   262.75102645
 Q    252 251 172     0.842021377401    25.70623735   215.51954631
 Q     42  41  18     2.660263144879   167.62418759    95.09056890
 Q    254  42  41     1.511985449665    51.59145260    31.41849402
 Q    254  42  41     0.834386001800    32.05357860    58.47983685
 Q    216 215 121     2.238883650394   160.11224411   234.54563854
 Q    257 216 215     1.540551849176    71.57917016    98.76351703
 Q    257 216 215     0.854224794770    52.71727811   120.57393452
 Q     63  62  31     2.085785223843   140.68279563   314.12851980
 Q    260  63  62     1.524532715293    85.77265200   182.11797367
 Q    260  63  62     0.834326075345    60.98787113   185.96219715
 Q     62  31  29     1.783816134023   107.09401342   337.38959381
 Q    263  62  31     1.515420733658   116.65224020   348.06583363
 Q    263  62  31     0.833546639367   144.25498391   348.17375800
 Q    251 172 170     3.170772776469   160.11292344    69.84706825
 Q    266 251 172     1.474889826394    62.60197248   190.43955251
 Q    266 251 172     0.818596359630    42.75634290   211.78889779
 Q    250 248 127     2.167809954770   124.48780522   261.28493415
 Q    269 250 248     1.525319638633   145.20259544   284.32577291
 Q    269 250 248     0.818290901819   170.15942731   283.59625917
 Q     94  92  34     1.980050504406   110.01030997   137.15002224
 Q    272  94  92     1.584361069958   126.88430549    25.95284724
 Q    272  94  92     0.839702328209   127.12050052   358.00140877
 Q    210 209  78     4.863476123104   120.35564645   241.72442331
 Q    275 210 209     1.504160895649    64.11481701    96.58275332
 Q    275 210 209     0.825832912883    63.77252897    68.14541522
 Q    115 113  57     2.169262547503    99.63599864   193.97451022
 Q    278 115 113     1.515288751361   146.84160424   145.48506614
 Q    279 278 115     0.829095893127    24.71927838   175.67416200
 Q    239  54  53     3.106090790689   120.06792760   290.62327115
 Q    281 239  54     1.607078093933    38.16259931   338.43509619
 Q    282 281 239     0.858487041253    21.88826083   222.17020238
 Q    217 216 215     1.963415391607    90.51793330    77.43536417
 Q    284 217 216     1.600374956065   148.82372268    19.51039188
 Q    284 217 216     0.871492971859   157.91908492    69.73790472
 Q    137  45  44     2.453344655771   164.01106409   150.57080984
 Q    287 137  45     1.556952150838    57.72283910   248.29917082
 Q    287 137  45     0.842377587546    46.26190828   219.84389540
 Q    263  62  31     3.169826493674   109.07194116   148.46306465
 Q    290 263  62     1.472209224261    67.09872618   349.94925568
 Q    291 290 263     0.809197132966    26.83668866   140.10086686
 Q    165 164 123     3.159446153996   104.19450525   229.55533002
 Q    293 165 164     1.551096386431    66.24747914    67.40336851
 Q    294 293 165     0.827042925125    24.03482908    90.17474190
 Q    255 254  42     2.745705738057   168.71483482   153.12089690
 Q    296 255 256     1.532187978024    64.59250997   131.09629665
 Q    296 255 256     0.851469318296    54.47339216   102.96206092
 Q    228 227  89     2.385057651295   134.65424342    46.51159936
 Q    299 228 227     1.543178537953    70.65020160   299.41715766
 Q    300 299 228     0.843860177992    25.44586726   338.33527353
 Q    109 107  97     2.495856566392   145.12845937    38.67270804
 Q    302 109 107     1.431712261594   103.17567225   151.51775831
 Q    303 302 109     0.812219182241    28.88432863   339.56056046
 Q    211 209  78     2.423427325091   107.50370270   156.02597158
 Q    305 211 209     1.450861812855   149.99688153   183.72886018
 Q    305 211 209     0.824984848346   170.76913551   256.53825600
 Q    210 209  78     3.666524239658   143.51659737    88.40116754
 Q    308 210 209     1.545347857280    89.32449535   168.79492829
 Q    309 308 210     0.857088093489    26.09378983   250.78711778
 Q    303 302 109     2.663268668385   121.44705700   236.99390653
 Q    311 303 302     1.559390906732    87.16514857   255.77993155
 Q    311 303 302     0.834925146345    96.66802384   276.50859784
 Q    275 210 209     2.176924435988    88.76928825   200.37604045
 Q    314 275 210     1.611117624508    62.65427018    91.63543453
 Q    314 275 210     0.857962703152    56.24814126   114.92019656
 Q    212 163 162     4.437037299821   123.43040457   121.19182988
 Q    317 212 163     1.428075628249    84.76991412   150.36979642
 Q    317 212 163     0.794292137692    86.48295642   178.38391689
 Q    150 149  49     2.198226557933   165.84545290   162.61943433
 Q    320 150 151     1.598530575247    80.51927787   195.18642910
 Q    321 320 150     0.864754300365    23.51925678    71.54939400
 Q    311 303 302     2.627184805072   106.79806441   111.60620594
 Q    323 311 303     1.548321672005    73.43089769   231.06287451
 Q    323 311 303     0.818779579618    64.76135912   206.52673877
 Q     44  38  16     2.206762334281   145.26589310   195.72476727
 Q    326  44  38     1.584676623163   142.00858875   329.54294940
 Q    327 326  44     0.843148859929    22.96742330   144.85309443
 Q    146  94  92     2.520833195592    88.22873913   260.96270142
 Q    329 146  94     1.541881966948    86.80691761   146.48161483
 Q    330 329 146     0.843860177992    24.95064664   350.72164617
 Q    190 189 188     1.881382470419   119.09816053   131.90965463
 Q    332 190 189     1.533134045020   146.05383557   210.60986002
 Q    332 190 189     0.841605608346   171.55157740   194.18012334
 Q    185 133 132     2.433372145809   146.80895461   116.80678194
 Q    335 185 133     1.596590116467    82.69343489     8.01572888
 Q    335 185 133     0.849705831450    60.87372479   356.50536834
 Q     35  33  32     1.998024023880   135.86815779   338.39359089
 Q    338  35  33     1.547255634987   150.55030257   187.92892235
 Q    339 338  35     0.830240928888    23.19055792   215.86261157
 Q    320 150 151     2.796891131238    92.94800438    30.31774073
 Q    341 320 150     1.504526503588    85.28902923   224.04810737
 Q    342 341 320     0.828371897157    25.68080822   328.72010832
 Q    277 275 210     4.928792955684    85.41466465   272.60394183
 Q    344 277 275     1.471529816212    74.60772577    23.99302103
 Q    344 277 275     0.819817052762    89.17329848    46.23218363
 Q    154 153 152     2.075837180513   104.67870831   167.15041578
 Q    347 154 153     1.576134512026   160.01613368    33.92458974
 Q    347 154 153     0.842080756222   168.33179619   299.58413267
 Q    160 158  97     2.120495225177   122.59860717   138.25007210
 Q    350 160 158     1.528430567608   151.88126237   168.08400234
 Q    350 160 158     0.828975271043   166.51831721   230.57343521
 Q    314 275 210     2.400604090641   134.68312671   286.71714172
 Q    353 314 275     1.566460979405    87.90757651   247.32011699
 Q    354 353 314     0.846876614390    24.41172672    33.81928325
 Q    218 207 206     2.389414154139    85.22505033   103.67036905
 Q    356 218 207     1.504061168969    83.83256603   192.10868349
 Q    357 356 218     0.820731381147    23.82917991    37.71510238
 Q    140 137  45     2.357244153668    41.80266240    56.31849142
 Q    359 140 137     1.530522786501    67.38222531   223.28221143
 Q    359 140 137     0.840297566342    50.66606231   244.37891889
 Q    329 146  94     2.281227739617   137.31769330   350.92966795
 Q    362 329 146     1.566429059996    78.32351824   278.04783987
 Q    363 362 329     0.840297566342    24.03949269   358.10192205
 Q    287 137  45     2.646318197043   169.60140985    76.13140687
 Q    365 287 289     1.515948547940    87.44977948   308.60508560
 Q    365 287 289     0.828371897157    65.85463047   293.03237841
 Q    312 311 303     2.259424705539   117.52583372     0.05857676
 Q    368 312 311     1.547934107125   161.80153226   330.70838024
 Q    369 368 312     0.828794305000    22.73950250    15.68694861
 Q    104  18  17     1.743129369840    84.91173901    30.49333129
 Q    371 104  18     1.452101924797   135.21392683   219.64151557
 Q    372 371 104     0.819328993750    27.83400576   233.78031961
 Q    138 137  45     2.014596733840    88.58180522    66.03860779
 Q    374 138 137     1.625699849296   157.11341939    99.60168285
 Q    374 138 137     0.859592926914   138.49543572   123.90224616
 Q    205 204 203     2.092223697409   118.52275546   103.77098796
 Q    377 205 204     1.550999677627   140.83005407    92.32782768
 Q    377 205 204     0.850000000000   164.85221058   104.83651571
 Q    151 150 149     2.137521929712   112.19057263   226.97348683
 Q    380 151 150     1.573213272255   171.88433777   216.12027989
 Q    380 151 150     0.830963296422   163.23428970    84.61707570
 Q    253 252 251     1.938736702082    96.25280438   135.02479185
 Q    383 253 252     1.590911688310   150.91424602   258.29733873
 Q    384 383 253     0.861162005664    24.26463952   158.40879442
 Q    103 101  31     2.110995026048   175.25713142   303.43932881
 Q    386 103 101     1.612885612807    75.79342099   210.61649737
 Q    387 386 103     0.881476034842    23.85152534    55.04925509
 Q    341 320 150     2.537518472839   150.10797777    58.93624614
 Q    389 341 320     1.500599880048    47.38994728    24.97168676
 Q    389 341 320     0.830060238778    40.34637157   348.00710245
 Q    330 329 146     2.210384581922    99.47260358   292.46548536
 Q    392 330 329     1.531306631606   157.13888786   232.36000708
 Q    393 392 330     0.827707677867    24.37461104   298.82403091
 Q    322 321 320     2.077233737450    96.75539440   167.71514029
 Q    395 322 321     1.517728565983   169.97066149   357.88422647
 Q    396 395 322     0.822192191644    24.79817827   321.54363216
 Q     56  19  17     2.000024999844    91.09005684   279.00990438
 Q    398  56  19     1.553254647506   131.04940890   188.58394767
 Q    399 398  56     0.848115558164    24.89843462   161.42518122
 Q    365 287 289     3.281859229157   120.34246568   190.91741763
 Q    401 365 287     1.555667059496    79.10597776   311.07764546
 Q    401 365 287     0.832526275862    96.21941675   326.99742112
 Q    265 263  62     2.209162737328   100.98214403   162.68241947
 Q    404 265 263     1.542562802611   143.72784004    61.69614199
 Q    405 404 265     0.838689453850    24.00895085   229.92698586
 Q    129 128  53     2.262918469587   113.80853606    75.77725897
 Q    407 129 128     1.582498025275    99.76864684   205.96546319
 Q    407 129 128     0.869540108333    76.06689125   212.69810393
 Q    239  54  53     2.490983741416    98.33281661    80.66447623
 Q    410 239  54     1.546867803014   108.93888983   270.41619245
 Q    410 239  54     0.830060238778    90.67614842   287.80790098
 Q    118 116  36     3.371364708838    99.60733510   290.12332437
 Q    413 118 116     1.571337010320   121.83977973    80.64741172
 Q    414 413 118     0.842970936628    23.75147589   204.73805951
 Q    220 218 207     2.354527553460   129.29225904    51.18948758
 Q    416 220 218     1.600781059358   104.09521601   112.37390473
 Q    416 220 218     0.853346354067   123.68942011   100.36727381
 Q    113  57  56     4.414408227611    81.18217125   119.07676243
 Q    419 113  57     1.496596137908    60.16102910   279.91818215
 Q    419 113  57     0.824621125124    54.14897015   310.32346905
 Q    336 335 185     2.353975360959   146.89367577    27.22046867
 Q    422 336 335     1.526400995807    77.94863721   125.45600580
 Q    422 336 335     0.831925477432    56.92964599   139.02745764
 Q    212 163 162     2.194288039433   122.78006839    56.17268245
 Q    425 212 163     1.479628331710    91.17891764   127.30445271
 Q    425 212 163     0.812034482026    65.46522315   134.67430491
 Q    269 250 248     1.939510247459    95.75904415   181.46539168
 Q    428 269 250     1.591383046284   166.93440646   344.94282756
 Q    428 269 250     0.861742420912   145.59027713     9.22736413
 Q    179 103 101     2.143968283347   122.60731145   271.77414560
 Q    431 179 103     1.492983589997    83.11166815    27.10102717
 Q    431 179 103     0.817312669668    62.75474448    44.66728146
 Q    161 160 158     1.797553893490    74.07736327   178.11698972
 Q    434 161 160     1.661866420625    79.02349748   146.60850286
 Q    434 161 160     0.885155353596    89.58228214   165.46509173
 Q    324 323 311     1.801055246238   119.51702957   134.93707864
 Q    437 324 323     1.590062891838    79.29410346   201.75090387
 Q    437 324 323     0.847230783199    72.39563024   180.07750854
 Q    199 198 197     2.009601950636   104.95906943   219.72019234
 Q    440 199 198     1.485294583576   120.65771639    91.31577883
 Q    440 199 198     0.825408989532   145.09869563   106.83970235
 Q    204 203  83     2.399354079747   113.04743051   323.08275812
 Q    443 204 203     1.553512149936    95.00977418   254.78458279
 Q    444 443 204     0.836779540859    24.56386174   176.94646519
 Q     70  68  11     2.101142546330   144.57587176    51.09951275
 Q    446  70  68     1.476516169908    85.38900930   182.13709670
 Q    446  70  68     0.812157620170    66.89661165   200.37780744
 Q    214 212 163     2.376425887757    90.78326614   256.95239340
 Q    449 214 212     1.550419298126   108.61982624   217.37598840
 Q    450 449 214     0.844274836768    26.10996116   140.86290770
 Q    288 287 137     2.862586243242   159.22050977   189.63854937
 Q    452 288 287     1.521315220459    64.92534073   167.65335656
 Q    453 452 288     0.841724420461    25.37352181   356.68140665
 Q    181 179 103     1.992711720245    97.23992463   200.49576779
 Q    455 181 179     1.504061168969   135.98963420   204.70840533
 Q    456 455 181     0.823164625090    25.80803953   164.39397805
 Q    133 132 131     2.090000000000   148.76049396   210.62130413
 Q    458 133 132     1.523876635427   130.02077122    80.63720827
 Q    458 133 132     0.826317130405   147.65225198    55.50307432
 Q     98  68  11     2.395767100534    88.66265813   234.57920069
 Q    461  98  68     1.501532550430   144.17120395   118.61206900
 Q    462 461  98     0.829517932296    25.77783851   162.40066516
 Q    215 121 119     2.236381005106    90.95897072   294.01020026
 Q    464 215 121     1.553769609691   103.85839744   124.39884658
 Q    465 464 215     0.830120473184    24.40154018   240.97009594
 Q    391 389 341     1.799722200785   117.30576623   213.71120714
 Q    467 391 389     1.637314875032   148.72081448   122.72450484
 Q    468 467 391     0.875556965594    22.25212222   167.45666515
 Q    441 440 199     2.437252551542   109.00553923   337.67068712
 Q    470 441 440     1.479932430890    70.39263874   115.72927434
 Q    471 470 441     0.810493676718    25.31399149    41.08285077
 Q    307 305 306     2.184010073237    96.89168533   122.91199373
 Q    473 307 305     1.557594298911   169.73002320   109.51578645
 Q    473 307 305     0.848115558164   158.67743987    17.85780091
 Q    356 218 207     2.084058540445   101.52479577    53.77762010
 Q    476 356 218     1.603807968555    73.60904987   177.56986493
 Q    477 476 356     0.872066511225    23.82916825    57.52344917
 Q     37  35  33     2.174626404696   131.42369751   139.87572313
 Q    479  37  35     1.438506169608    89.07317935    49.00133811
 Q    479  37  35     0.795487272054   114.22466622    36.99690891
 Q    477 476 356     2.318167379634   136.79934612   189.54313313
 Q    482 477 476     1.571782427692    58.15086360    59.29738014
 Q    482 477 476     0.841486779456    46.24347355    85.52946329
 Q    188 115 113     2.011417410683   159.52899039   117.42547057
 Q    485 188 115     1.586001261034   116.26302106   124.26313913
 Q    485 188 115     0.859592926914   140.00046504   126.97271075
 Q    238 237 236     1.891401596700   111.17890551   126.18387632
 Q    488 238 237     1.574992063472   171.62830198   199.39031929
 Q    488 238 237     0.838868285251   163.80811579   312.41777367
 Q    223 222 221     2.099261775006   115.87365985   198.83891317
 Q    491 223 222     1.526237203059   133.39732352   336.73600218
 Q    492 491 223     0.821340367935    25.24882096   181.72403475
 Q    378 377 205     2.510856427596   158.49357658   272.85450211
 Q    494 378 377     1.592042712995    65.12282632    87.48981757
 Q    494 378 377     0.851938964950    53.16551253   110.75703424
 Q    360 359 140     2.407571390426   143.96561112   203.85275946
 Q    497 360 359     1.556566734837   141.30737331   327.58104844
 Q    497 360 359     0.847230783199   123.51941381   304.66928858
 Q    199 198 197     2.051852821233   101.89796998   117.08253179
 Q    500 199 198     1.618208886393   116.49956791   229.68755422
 Q    501 500 199     0.880340843083    23.22832230   140.07497061
 Q    144 143 112     2.080865204668    89.17699752   100.62137502
 Q    503 144 143     1.492682149689   139.87996672   142.59110552
 Q    503 144 143     0.809938269253   158.56501920   107.81208838
 Q    292 291 290     2.355949914578    98.24519151   263.91245056
 Q    506 292 291     1.475262688473   161.39449442    80.37064343
 Q    506 292 291     0.816945530620   150.24356444   143.52341658
 Q    386 103 101     2.461077000014   126.05682078   359.16054103
 Q    509 386 103     1.507149627608    78.18452001   101.50495783
 Q    509 386 103     0.825893455598    55.37917740   115.54200770
 Q    302 109 107     2.668520189169   113.10036677   301.19397583
 Q    512 302 109     1.483273407029    56.45045432   256.04864505
 Q    513 512 302     0.818962758616    26.54411516   334.27696495
 Q    415 414 413     2.012212712414   100.69881225   114.05484810
 Q    515 415 414     1.579430277030   162.46674363   283.31789666
 Q    516 515 415     0.841605608346    23.71621531   132.27742984
 Q    459 458 133     2.483626380920   131.13226088    86.83434577
 Q    518 459 458     1.457326318983    63.28032076   186.20006904
 Q    518 459 458     0.804549563420    45.40976865   212.10167258
 Q    330 329 146     2.300434741522    91.27944865   198.47569638
 Q    521 330 329     1.490603904463    85.81904049   218.52089711
 Q    521 330 329     0.829457654133    66.71129836   237.04367339
 Q    286 284 217     1.981792118261   116.22837412    38.21428304
 Q    524 286 284     1.609813653812   128.86076667    14.50369157
 Q    524 286 284     0.872410453858   150.07945504     1.07801507
 Q    362 329 146     2.197817098851   118.74552073   195.34553955
 Q    527 362 329     1.539935063566    76.00669254   181.04568829
 Q    527 362 329     0.855219270129    85.36156277   205.54388165
 Q    214 212 163     2.016655647353   112.86865274   108.10858721
 Q    530 214 212     1.625330735574   130.57091186   268.47094116
 Q    530 214 212     0.866544863236   149.20308482   253.01647244
 Q    367 365 287     1.980656456834   125.82360495   301.95916267
 Q    533 367 365     1.583824485226   144.38723208   143.09267101
 Q    533 367 365     0.871665073294   169.16665858   132.33960171
 Q    431 179 103     2.394096906978   107.19847698   202.29196142
 Q    536 431 179     1.516212386178    94.98618687   196.99198330
 Q    536 431 179     0.822800097229    71.67616923   203.75609296
 Q    421 419 113     2.145926373387    79.25225748    94.37042459
 Q    539 421 419     1.478309845736   149.64678330   276.05382101
 Q    539 421 419     0.800562302385   169.02025561   210.11414332
 Q    247 245 164     2.290021833957    89.41050422   309.57021911
 Q    542 247 245     1.534861557275    96.30981630    17.53731587
 Q    543 542 247     0.832586331860    23.46798195   173.09176255
 Q    421 419 113     1.894254470762   107.20351458    16.85503917
 Q    545 421 419     1.545250788707   141.20628671     4.97989176
 Q    546 545 421     0.841961994392    25.12940888   155.04273630
 Q    296 255 256     1.841901191704    99.93795108   266.91325315
 Q    548 296 255     1.511654722481    83.18496206   150.21983391
 Q    548 296 255     0.834565755348    82.61815381   124.93524217
 Q    534 533 367     2.108388009831   136.32940838    11.44118038
 Q    551 534 533     1.480067566025    81.94803598   199.79597551
 Q    552 551 534     0.813019064967    25.62158522   303.97942763
 Q    205 204 203     2.330793856179   103.64030697   247.59443377
 Q    554 205 204     1.519638114815   136.19186380   220.71392439
 Q    555 554 205     0.827888881433    25.45075198   172.48820526
 Q    514 513 512     2.356713813767   120.44902509   218.47129992
 Q    557 514 513     1.506983742447   113.64487687   156.58334139
 Q    557 514 513     0.827163828996   138.64633978   147.91410180
 Q    443 204 203     2.611685279661   127.99936130    29.58383248
 Q    560 443 204     1.479019945775   109.70300098   254.50093983
 Q    560 443 204     0.817679643870   126.75216712   278.58558516
 Q    424 422 336     2.022720939725    78.64544590    78.03627813
 Q    563 424 422     1.452756001536   148.91291453   341.74266614
 Q    563 424 422     0.796303962065   164.99760832   273.96291154
 Q    336 335 185     2.047071078395    96.93624984   157.35927539
 Q    566 336 335     1.570159227594   153.34371582   326.88972131
 Q    567 566 336     0.863365507766    24.95096669   310.58242276
 Q    175 174 173     2.175706781715   117.49769337   217.83276150
 Q    569 175 174     1.577276133085   178.85069639    44.53622952
 Q    569 175 174     0.857321409974   156.23382088   136.69223284
 Q    551 534 533     2.250644352180    82.22317710   327.92954560
 Q    572 551 534     1.646632928129    70.39636518   174.38619001
 Q    572 551 534     0.877154490384    57.45927786   154.67818976
 Q    529 527 362     1.835783211602   113.10919840   189.08010846
 Q    575 529 527     1.551289785952   143.12120406   214.54410147
 Q    576 575 529     0.840297566342    24.38053893   216.77376534
 Q    357 356 218     2.017969276278   152.56916149   125.28177172
 Q    578 357 356     1.655113289174    84.41075121   191.04924827
 Q    579 578 357     0.875785361832    20.00080873   324.05500606
 Q    536 431 179     2.519245918921   110.26982371    28.65399159
 Q    581 536 431     1.509205088780    60.15004623   276.67211600
 Q    581 536 431     0.826619622317    42.96018514   253.57433277
 Q    570 569 571     2.743738325715   147.89420132   256.59973501
 Q    584 570 569     1.501066287677    47.56865749   271.64528639
 Q    584 570 569     0.808269756950    30.88057456   234.89111406
 Q    373 372 371     2.161550369526   137.55588658   149.62070916
 Q    587 373 372     1.535350122936   145.07683046   295.62974155
 Q    588 587 373     0.831203946093    26.11560800   178.72826950
 Q    363 362 329     2.355313142663   124.96075332   228.02826304
 Q    590 363 362     1.488892205635    53.51481430   278.80173951
 Q    590 363 362     0.798060148109    42.75864249   246.33904941
 Q    466 465 464     2.183277352972   125.92219287   157.61994936
 Q    593 466 465     1.575944161447   136.94666002   172.94166693
 Q    593 466 465     0.847761758987   158.31418736   156.85907842
 Q    346 344 277     2.109241569854   116.04321529    97.12895691
 Q    596 346 344     1.578163489630   134.28714560   300.08547296
 Q    596 346 344     0.853814968245   156.78605716   308.50757516
 Q    479  37  35     2.176855530346    68.16608639   170.49077778
 Q    599 479  37     1.546770829826    85.06083777    68.36118512
 Q    600 599 479     0.840832920383    25.35436564   306.42011992
 Q    469 468 467     1.895626545499   108.02234355   118.85297137
 Q    602 469 468     1.533655763201   122.14182891   104.46506064
 Q    603 602 469     0.848763806957    25.77524218   182.54809288
 Q    579 578 357     2.063976744055   110.18251427   203.45795433
 Q    605 579 578     1.490033556669   157.33049828   240.77519299
 Q    606 605 579     0.825953993876    25.68440117   185.57424278
 Q    475 473 307     2.007211996776    96.98765707    19.87869483
 Q    608 475 473     1.561441641561   122.59380627   242.85182303
 Q    609 608 475     0.856270985144    24.91357651   183.11856418
 Q    170 169 168     2.165432982108    59.12813986   263.87781964
 Q    611 170 169     1.480878117875   113.08593655   188.34383778
 Q    611 170 169     0.807031597894    98.61247105   166.96644678
 Q    299 228 227     2.528181164395   138.71849026   109.19755244
 Q    614 299 228     1.530326762492    62.12503051   356.98261143
 Q    615 614 299     0.840832920383    26.79348297   321.27969099

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.972298393584     0.00000000     0.00000000
 H      1   2   0     2.066119777532   111.39637092     0.00000000
 C      1   2   3     2.966448723816   108.92231805   233.46795197
 H      4   1   2     2.105243121178   112.57666696   299.23797442
 H      4   1   2     2.080673432152   104.99514143    63.47589959
 C      4   1   2     2.910300953141   109.03559450   177.91074453
 H      7   4   1     1.912081641804   109.74725775    88.82683781
 H      7   4   1     2.098957531560   114.44602503   337.40849024
 C      7   4   1     2.862420517254   120.23881634   213.60115230
 H     10   7   4     2.068020134767   102.40162560    81.59422250
 H     10   7   4     1.921304178689   117.94082776   313.84169003
 O     10   7   4     2.618344958286   108.13346508   195.57302793
 H     13  10   7     1.897081750253   106.92774321    75.08646200
 O      1   2   3     2.720811911419   104.39971444   112.37086163
 H     15   1   2     1.861835830784   107.62863205    75.50750741
 O     12  10   7     5.012478533033   137.46543530    85.41981540
 H     17  12  10     1.878448612386   170.82142370   113.36606212
 H     17  12  10     1.771309568391    79.03060512   232.15787183
 O      8   7   4     5.392677136394   152.93325809   188.49434060
 H     20   8   7     1.859052600841    76.71327056    84.88681910
 H     20   8   7     1.908249155375   144.20323259   353.10146376
 O     17  12  10     5.405872009708    69.18553746   125.04111821
 H     23  17  12     1.754089360446   103.92030578    26.78621638
 H     23  17  12     1.838966672776     5.21531931   143.79542933
 O     19  17  12     3.720505559071   151.70239162   341.00521600
 H     26  19  17     1.815022681533   112.62646627   296.77593772
 H     26  19  17     1.793349105450   131.22066172    78.90851446
 O      9   7   4     5.632556909043   159.49104942    78.72922223
 H     29   9   7     1.793946390764   154.27003332   201.97277592
 H     29   9   7     1.818658921972    90.02596611   320.22954940
 O     24  23  17     4.012365213608   158.79405138   151.97202265
 H     32  24  23     1.789761207681   138.16995757   350.71418098
 H     32  24  23     1.875594837590    86.55589674   106.91751540
 O     33  32  24     4.982788933334   128.30376961   329.98069826
 H     35  33  32     1.875594837590    75.54204910    76.00631949
 H     35  33  32     1.890670760890   104.65873606   177.43047650
 O     16  15   1     4.590751178729   149.56228070   144.15625034
 H     38  16  15     1.885753533420   111.89484980   140.71384556
 H     38  16  15     1.850581314591   134.98617159   320.73914751
 O     18  17  19     3.612541561747   162.31881584   214.85610509
 H     41  18  17     1.717261005904   104.62738653   112.02722334
 H     41  18  17     1.799511493756   146.85430242   345.98471136
 O     38  16  15     5.423382314523    80.53423464    39.50605837
 H     44  38  16     1.819934795202   119.99834734     9.76784082
 H     44  38  16     1.913388537576    12.27813303    26.71777956
 O     22  20   8     3.348283295262   154.99482454   326.45479736
 H     47  22  20     1.812364604420   116.28078917    23.22316622
 H     47  22  20     1.775638805043   123.24035711   250.19770194
 O     40  38  16     3.894624243499   165.12285160    54.22004693
 H     50  40  38     1.907125995093    94.61360899   296.51944863
 H     50  40  38     1.884427472205    97.22302035    43.35228561
 O     27  26  19     4.415048985572   160.02572384   257.67426050
 H     53  27  26     1.923904552897   107.81703526   273.37114096
 H     53  27  26     1.753783956185    73.29105956   171.40829808
 O     19  17  12     5.075911333667   137.31264059   166.79730575
 H     56  19  17     1.764036825033   123.80669236    61.98178517
 H     56  19  17     1.800503452099    69.83099425   149.92278497
 O     33  32  24     4.686558911287   121.65576751   234.24959520
 H     59  33  32     1.791157355266    69.50569842   101.83069127
 H     59  33  32     1.830304877968    83.72605935   345.93398429
 O     31  29   9     5.313794299529    88.38435304   129.54920562
 H     62  31  29     1.900654943333   156.20552800   179.77482683
 H     62  31  29     1.868727997273    86.40002432    65.18412443
 O     39  38  16     5.793821433389   106.04060292    29.46737141
 H     65  39  38     1.885469455958    89.72466922   260.62187240
 H     65  39  38     1.837315327677   143.25071920    27.95253814
 O     11  10   7     5.056385949860   124.26912625   264.62068528
 H     68  11  10     1.891048479556    85.21837046   348.51526236
 H     68  11  10     1.788863108833   159.39655340   213.37029315
 O     23  17  12     5.062808731763    92.25007459   204.31548850
 H     71  23  17     1.800404280859    16.37119753   209.74459768
 H     71  23  17     1.895009980039   105.69116200   265.92011889
 O     14  13  10     3.394570973511   166.90112622    30.40101600
 H     74  14  13     1.858956553071    75.30706541    94.62661621
 H     74  14  13     1.774431708503    91.77343812   205.27677454
 O      3   1   2     5.607617028828   115.28973932   299.00129084
 H     77   3   1     1.813644905618   122.77224791    96.73465950
 H     77   3   1     1.834689548177   107.35548047   323.58214200
 O     28  26  19     3.254830412988   162.04092536   163.68983535
 H     80  28  26     1.875880410434    79.57086330    91.36797364
 H     80  28  26     1.783665239014   134.12185639   188.50809558
 O     78  77   3     5.102400539381   105.62593759   317.86190562
 H     83  78  77     1.840810540717    34.50778235   336.96392319
 H     83  78  77     1.828743350647    76.50403463   131.63865890
 O     21  20   8     3.433742106261   165.54796498   133.82381468
 H     86  21  20     1.858572312358   108.59956377   280.10068556
 H     86  21  20     1.812758639560   123.54124505   162.64990771
 O     29   9   7     5.320913120204    58.96880238   108.79726972
 H     89  29   9     1.820719503569   123.11230078   358.22945521
 H     89  29   9     1.850581314591    15.84576525   337.66886793
 O     34  32  24     3.676233802046   172.77483129    57.64260865
 H     92  34  32     1.879873875202   107.23517752   353.42922577
 H     92  34  32     1.833521328034   123.84316661   235.80039896
 O     15   1   2     5.318160744177   112.23382496   319.17695342
 H     95  15   1     1.834202880207    28.96008958   287.43114617
 H     95  15   1     1.868919083525    93.99689219    34.21076944
 O     68  11  10     5.028944357138    77.80468222   224.10398710
 H     98  68  11     1.788264125689     8.81105626   321.93575283
 H     98  68  11     1.795538180244   106.90334539   355.54543368
 O     31  29   9     3.759272812900   155.49791841   181.18780956
 H    101  31  29     1.822483862048   107.01169747   291.19719009
 H    101  31  29     1.776845081545   136.03445964    51.78813769
 O     18  17  19     5.144846641482   124.87182839    60.28752441
 H    104  18  17     1.868250196136    53.28844809   165.22560242
 H    104  18  17     1.766767612109    71.25685563   293.72961137
 O     97  95  15     3.444333691075   169.69191357   298.67532940
 H    107  97  95     1.886794784855   125.96994249    15.30766221
 H    107  97  95     1.879398907693   114.32591019   245.11961374
 O     30  29   9     3.739605206842   158.03093730    25.77853789
 H    110  30  29     1.913481853119   109.12190341   289.03616743
 H    110  30  29     1.841586353855   136.75585786   155.53837138
 Q     57  56  19     5.208689957195   100.12449328   149.93385842
 Q    113  57  56     2.747716384491    70.45481019    26.09069604
 Q    113  57  56     1.522256216426    93.50133880    13.98499580
 Q     36  35  33     4.336170050554   120.01970624   157.50801466
 Q    116  36  35     2.909319153011   112.01833502   327.44246011
 Q    116  36  35     1.573473631265   134.57775557   314.31868591
 Q     47  22  20     3.720601541156    94.18203643   154.41991814
 Q    119  47  22     3.015105274650   116.80471414   288.93183491
 Q    119  47  22     1.632837109264   132.03932199   267.83009494
 Q     36  35  33     4.297080995040   159.17711505   310.63198426
 Q    122  36  35     2.733121562739    77.55035526   255.25159900
 Q    123 122  36     1.514848599637    27.63812793   319.59209961
 Q     94  92  34     6.172986458326   116.89254006   278.61482208
 Q    125  94  92     3.067066849196   126.83395158   217.22409231
 Q    126 125  94     1.629443685532    21.79910130    38.09433620
 Q     53  27  26     3.897832147756    78.30535403     7.11287524
 Q    128  53  27     3.067008632357   151.45431991   115.99754946
 Q    128  53  27     1.636659937924   174.11307871   112.19903464
 Q    115 113  57     9.860966876793   120.49319827   152.03461742
 Q    131 115 113     2.865226170736    37.11443480    82.98343887
 Q    132 131 115     1.564369121850    25.84689852   113.70594420
 Q     89  29   9     7.306449597235    90.17999259   149.98367923
 Q    134  89  29     2.718973790920   133.89377732   127.65912573
 Q    134  89  29     1.501708180661   144.80676016    85.67088468
 Q     45  44  38     4.783695301461   139.25028925   153.05859000
 Q    137  45  44     3.054758515639    52.34438932   218.22816575
 Q    137  45  44     1.595112445448    31.10222469   220.05397656
 Q    137  45  44     8.185677639457   133.64126260    94.79468302
 Q    140 137  45     2.898743800073   112.00838081   283.66430162
 Q    141 140 137     1.562199003380    25.74606343   220.68969897
 Q    112 110  30     4.761247404362   170.15476525   287.47469815
 Q    143 112 110     2.769270985202    68.98796586   245.47347240
 Q    144 143 112     1.562313295292    29.09079376    27.68493334
 Q     94  92  34     5.895884969378   158.03813490   160.24284961
 Q    146  94  92     3.142973054151    56.42787776   103.45590000
 Q    146  94  92     1.651430360178    44.24772164    81.94764327
 Q     49  47  22     4.804552046699   125.04527571   197.87401888
 Q    149  49  47     2.806545521527    75.67898637   236.00052361
 Q    150 149  49     1.566194257803    27.20769521   292.97345786
 Q     50  40  38     7.802120598748   116.78691742   132.64031147
 Q    152  50  40     2.929136465851   135.53276813   322.72705700
 Q    153 152  50     1.600476436864    25.00831679    26.12776793
 Q     92  34  32     5.805305118710   129.04207319   127.83037622
 Q    155  92  34     2.886398157087    25.26296946   326.49296440
 Q    156 155  92     1.587594903951    26.32836124   155.34650150
 Q     97  95  15     3.787427945328   123.57894991    73.29512072
 Q    158  97  95     2.885903232846    86.00013879    29.82011095
 Q    158  97  95     1.568131137195   111.45027616    30.83991310
 Q    160 158  97     8.649662750336    94.22454657   114.61029511
 Q    161 160 158     2.832509739386    44.25218709   310.10154895
 Q    162 161 160     1.565624131375    26.39162044    93.21901533
 Q    123 122  36     4.684844142241   145.77889204    16.27773825
 Q    164 123 122     2.829924037458    77.05609204   194.45093401
 Q    164 123 122     1.552223393030    61.04632318   172.45346442
 Q     39  38  16     4.130554029119   116.56028426   255.10508001
 Q    167  39  38     2.840064119355   104.59001142   358.80653095
 Q    168 167  39     1.562998871261    27.82761813   218.25548623
 Q    169 168 167     4.665442588023    82.20368018   183.48964963
 Q    170 169 168     2.851984297715   141.03319947   103.43148216
 Q    170 169 168     1.550727273749   129.29987804    71.37604711
 Q    146  94  92     5.927748891021   128.46312158   152.40418367
 Q    173 146  94     2.795900745953    67.79557494   191.51947684
 Q    174 173 146     1.561741752089    27.27399902   327.12086502
 Q    124 123 122     4.883616875040    95.35671933   272.07082227
 Q    176 124 123     3.053940094052   143.96042805   129.20806648
 Q    176 124 123     1.667355389371   123.41494408   149.13123337
 Q    103 101  31     4.852476725906   111.02654826    54.74002623
 Q    179 103 101     2.929319333060    60.57222337    91.59806692
 Q    179 103 101     1.577213930426    79.26231161   107.09529158
 Q    152  50  40     5.637278261718    78.32476397    64.05970609
 Q    182 152  50     2.766626180667   124.90502997   179.53354492
 Q    182 152  50     1.548883912297   110.04833916   151.40873722
 Q    133 132 131     6.809860893906    89.43916813   150.44742203
 Q    185 133 132     2.919917354340    27.29227199   238.75920310
 Q    186 185 133     1.609709496557    25.04919334   108.79969513
 Q    115 113  57     5.614840328482   112.23492357   255.18128723
 Q    188 115 113     2.688795420174    66.55415637    31.38478653
 Q    189 188 115     1.493720631609    27.69840932   191.03571612
 Q    170 169 168     4.935912571067   119.68574554   286.43390247
 Q    191 170 169     2.980320390382   139.83509384   140.24887854
 Q    191 170 169     1.612480178315   135.29253184   176.67619269
 Q     86  21  20     3.755471150591   113.73368328    29.01910392
 Q    194  86  21     2.946639968436   152.45716261   246.36315679
 Q    194  86  21     1.613033743568   165.39285338   313.25857310
 Q     65  39  38     4.254276781036   112.83292124   158.00996048
 Q    197  65  39     2.819050858387   155.61944253   339.72374494
 Q    198 197  65     1.555900019096    25.32614221   271.57327739
 Q     77   3   1     3.299886070963    78.38581043   190.00182631
 Q    200  77   3     2.914531177633   151.99720801   298.61659786
 Q    201 200  77     1.612701627218    25.52943316   181.79032957
 Q     83  78  77     3.215256703089   142.80679059   235.68446997
 Q    203  83  78     2.932974282909   141.48372063    28.69746592
 Q    204 203  83     1.607600584744    25.18851192   187.62965185
 Q    174 173 146     3.900808553836   147.95767556   213.14932291
 Q    206 174 173     2.965003790109    68.20915781   176.41605429
 Q    207 206 174     1.612037189246    23.38596903    62.95636681
 Q     78  77   3     5.493027893470    97.73339193   147.95202216
 Q    209  78  77     2.761199644849    63.89472819   136.57288368
 Q    209  78  77     1.519791022556    65.69508994   166.34556670
 Q    163 162 161     6.567471240924   122.08920540   165.17068340
 Q    212 163 162     3.080021721327    22.68501410   233.27128701
 Q    212 163 162     1.634585797433    42.59452572   227.83097548
 Q    121 119  47     4.220820818239   120.72371635   263.16955903
 Q    215 121 119     3.043691256187   119.82460431   110.82420074
 Q    216 215 121     1.671633408947    24.57581497   182.04453229
 Q    207 206 174     5.113376839322   164.39159192    90.48022585
 Q    218 207 206     2.759647246126    89.73755452   245.27989400
 Q    218 207 206     1.531611082272    84.15868195   271.84345445
 Q    104  18  17     3.781813687797   161.28852746    62.12995213
 Q    221 104  18     3.074044865608   141.43640647   126.60976627
 Q    222 221 104     1.641996945863    20.87323144   219.63602635
 Q    178 176 124     3.462172195774   108.17786343   338.70730366
 Q    224 178 176     2.885098799873   143.80459509   265.30523908
 Q    225 224 178     1.558766349257    25.01638123   148.61157501
 Q     89  29   9     3.515906444093    92.78564906   120.01652132
 Q    227  89  29     2.890478048580   150.97423449   302.68765579
 Q    227  89  29     1.583428128797   169.36662248   242.45218003
 Q    204 203  83     7.533278931191   104.58464165   256.17707816
 Q    230 204 203     3.003059639857    79.98319736   188.84771839
 Q    231 230 204     1.629224512260    23.41061314    22.21690419
 Q     52  50  40     5.257040133100    80.81103228   179.57792632
 Q    233  52  50     2.849980180081    64.35945118   146.57655619
 Q    234 233  52     1.548422729046    25.05234947   166.86583872
 Q     78  77   3     5.213623922397   125.28453665    63.10080698
 Q    236  78  77     2.845465754469    51.35176881   113.35575692
 Q    237 236  78     1.584893379185    26.31413510    42.31573597
 Q     54  53  27     4.687663652296   176.19392892   257.12673285
 Q    239  54  53     2.724156729726    65.80987367   188.63154812
 Q    240 239  54     1.510953925764    27.73431214    32.36686547
 Q    162 161 160     5.569052092884   112.79908618   271.58754302
 Q    242 162 161     2.984391541065    63.35501106   295.02687718
 Q    242 162 161     1.616130204996    41.33940083   301.53518738
 Q    164 123 122     5.332142824945   107.69512171    62.25585503
 Q    245 164 123     2.905142800796   148.40408202   148.75992028
 Q    245 164 123     1.612147947925   141.88087743   102.85167079
 Q    127 126 125     5.743617334181    96.37287049    87.02146449
 Q    248 127 126     2.770495770204    33.23807783   130.40565520
 Q    248 127 126     1.526122047050    57.09623655   109.69204379
 Q    172 170 169     6.036484560068    93.60011598    42.82958890
 Q    251 172 170     2.875862691193    31.79112241   262.75102645
 Q    252 251 172     1.591189802195    25.70623735   215.51954631
 Q     42  41  18     5.027168787985   167.62418759    95.09056890
 Q    254  42  41     2.857238418341    51.59145260    31.41849402
 Q    254  42  41     1.576761033380    32.05357860    58.47983685
 Q    216 215 121     4.230876944958   160.11224411   234.54563854
 Q    257 216 215     2.911221090049    71.57917016    98.76351703
 Q    257 216 215     1.614250918921    52.71727811   120.57393452
 Q     63  62  31     3.941562847242   140.68279563   314.12851980
 Q    260  63  62     2.880949314108    85.77265200   182.11797367
 Q    260  63  62     1.576647788791    60.98787113   185.96219715
 Q     62  31  29     3.370923966573   107.09401342   337.38959381
 Q    263  62  31     2.863730164279   116.65224020   348.06583363
 Q    263  62  31     1.575174868254   144.25498391   348.17375800
 Q    251 172 170     5.991892180420   160.11292344    69.84706825
 Q    266 251 172     2.787137849591    62.60197248   190.43955251
 Q    266 251 172     1.546922933926    42.75634290   211.78889779
 Q    250 248 127     4.096567124904   124.48780522   261.28493415
 Q    269 250 248     2.882436383708   145.20259544   284.32577291
 Q    269 250 248     1.546345702318   170.15942731   283.59625917
 Q     94  92  34     3.741753184661   110.01030997   137.15002224
 Q    272  94  92     2.994008519468   126.88430549    25.95284724
 Q    272  94  92     1.586807434332   127.12050052   358.00140877
 Q    210 209  78     9.190637931531   120.35564645   241.72442331
 Q    275 210 209     2.842452154131    64.11481701    96.58275332
 Q    275 210 209     1.560598037726    63.77252897    68.14541522
 Q    115 113  57     4.099312127353    99.63599864   193.97451022
 Q    278 115 113     2.863480753883   146.84160424   145.48506614
 Q    279 278 115     1.566764176769    24.71927838   175.67416200
 Q    239  54  53     5.869660941496   120.06792760   290.62327115
 Q    281 239  54     3.036937473358    38.16259931   338.43509619
 Q    282 281 239     1.622305397489    21.88826083   222.17020238
 Q    217 216 215     3.710317377263    90.51793330    77.43536417
 Q    284 217 216     3.024270378549   148.82372268    19.51039188
 Q    284 217 216     1.646883044451   157.91908492    69.73790472
 Q    137  45  44     4.636149511526   164.01106409   150.57080984
 Q    287 137  45     2.942213168704    57.72283910   248.29917082
 Q    287 137  45     1.591862941815    46.26190828   219.84389540
 Q    263  62  31     5.990103965092   109.07194116   148.46306465
 Q    290 263  62     2.782072245686    67.09872618   349.94925568
 Q    291 290 263     1.529160969660    26.83668866   140.10086686
 Q    165 164 123     5.970487965923   104.19450525   229.55533002
 Q    293 165 164     2.931147377670    66.24747914    67.40336851
 Q    294 293 165     1.562884629484    24.03482908    90.17474190
 Q    255 254  42     5.188631889264   168.71483482   153.12089690
 Q    296 255 256     2.895415664151    64.59250997   131.09629665
 Q    296 255 256     1.609043823017    54.47339216   102.96206092
 Q    228 227  89     4.507105774561   134.65424342    46.51159936
 Q    299 228 227     2.916184812477    70.65020160   299.41715766
 Q    300 299 228     1.594664631726    25.44586726   338.33527353
 Q    109 107  97     4.716485380029   145.12845937    38.67270804
 Q    302 109 107     2.705544076991   103.17567225   151.51775831
 Q    303 302 109     1.534871815153    28.88432863   339.56056046
 Q    211 209  78     4.579613949884   107.50370270   156.02597158
 Q    305 211 209     2.741731484460   149.99688153   183.72886018
 Q    305 211 209     1.558995428008   170.76913551   256.53825600
 Q    210 209  78     6.928726676338   143.51659737    88.40116754
 Q    308 210 209     2.920284231901    89.32449535   168.79492829
 Q    309 308 210     1.619661769338    26.09378983   250.78711778
 Q    303 302 109     5.032848404300   121.44705700   236.99390653
 Q    311 303 302     2.946821749452    87.16514857   255.77993155
 Q    311 303 302     1.577779868917    96.66802384   276.50859784
 Q    275 210 209     4.113790998258    88.76928825   200.37604045
 Q    314 275 210     3.044571079854    62.65427018    91.63543453
 Q    314 275 210     1.621314542076    56.24814126   114.92019656
 Q    212 163 162     8.384785342655   123.43040457   121.19182988
 Q    317 212 163     2.698671835919    84.76991412   150.36979642
 Q    317 212 163     1.500994610566    86.48295642   178.38391689
 Q    150 149  49     4.154046174805   165.84545290   162.61943433
 Q    320 150 151     3.020785003917    80.51927787   195.18642910
 Q    321 320 150     1.634148800821    23.51925678    71.54939400
 Q    311 303 302     4.964659784785   106.79806441   111.60620594
 Q    323 311 303     2.925903927304    73.43089769   231.06287451
 Q    323 311 303     1.547269169526    64.76135912   206.52673877
 Q     44  38  16     4.170176454443   145.26589310   195.72476727
 Q    326  44  38     2.994604828606   142.00858875   329.54294940
 Q    327 326  44     1.593320435394    22.96742330   144.85309443
 Q    146  94  92     4.763684368967    88.22873913   260.96270142
 Q    329 146  94     2.913734648364    86.80691761   146.48161483
 Q    330 329 146     1.594664631726    24.95064664   350.72164617
 Q    190 189 188     3.555297622252   119.09816053   131.90965463
 Q    332 190 189     2.897203471679   146.05383557   210.60986002
 Q    332 190 189     1.590404112547   171.55157740   194.18012334
 Q    185 133 132     4.598406937492   146.80895461   116.80678194
 Q    335 185 133     3.017118068248    82.69343489     8.01572888
 Q    335 185 133     1.605711315836    60.87372479   356.50536834
 Q     35  33  32     3.775718214128   135.86815779   338.39359089
 Q    338  35  33     2.923889409292   150.55030257   187.92892235
 Q    339 338  35     1.568927980770    23.19055792   215.86261157
 Q    320 150 151     5.285358264434    92.94800438    30.31774073
 Q    341 320 150     2.843143053008    85.28902923   224.04810737
 Q    342 341 320     1.565396022664    25.68080822   328.72010832
 Q    277 275 210     9.314068857043    85.41466465   272.60394183
 Q    344 277 275     2.780788350540    74.60772577    23.99302103
 Q    344 277 275     1.549229709639    89.17329848    46.23218363
 Q    154 153 152     3.922763769781   104.67870831   167.15041578
 Q    347 154 153     2.978462577951   160.01613368    33.92458974
 Q    347 154 153     1.591302011906   168.33179619   299.58413267
 Q    160 158  97     4.007155243873   122.59860717   138.25007210
 Q    350 160 158     2.888315187494   151.88126237   168.08400234
 Q    350 160 158     1.566536234063   166.51831721   230.57343521
 Q    314 275 210     4.536484287282   134.68312671   286.71714172
 Q    353 314 275     2.960182250550    87.90757651   247.32011699
 Q    354 353 314     1.600364870419    24.41172672    33.81928325
 Q    218 207 206     4.515338371838    85.22505033   103.67036905
 Q    356 218 207     2.842263698017    83.83256603   192.10868349
 Q    357 356 218     1.550957539883    23.82917991    37.71510238
 Q    140 137  45     4.454545881219    41.80266240    56.31849142
 Q    359 140 137     2.892268908214    67.38222531   223.28221143
 Q    359 140 137     1.587932271387    50.66606231   244.37891889
 Q    329 146  94     4.310895676981   137.31769330   350.92966795
 Q    362 329 146     2.960121931608    78.32351824   278.04783987
 Q    363 362 329     1.587932271387    24.03949269   358.10192205
 Q    287 137  45     5.000816655623   169.60140985    76.13140687
 Q    365 287 289     2.864727588721    87.44977948   308.60508560
 Q    365 287 289     1.565396022664    65.85463047   293.03237841
 Q    312 311 303     4.269693913684   117.52583372     0.05857676
 Q    368 312 311     2.925171535822   161.80153226   330.70838024
 Q    369 368 312     1.566194257803    22.73950250    15.68694861
 Q    104  18  17     3.294037124993    84.91173901    30.49333129
 Q    371 104  18     2.744074956407   135.21392683   219.64151557
 Q    372 371 104     1.548307411769    27.83400576   233.78031961
 Q    138 137  45     3.807036097250    88.58180522    66.03860779
 Q    374 138 137     3.072127491126   157.11341939    99.60168285
 Q    374 138 137     1.624395218523   138.49543572   123.90224616
 Q    205 204 203     3.953729799003   118.52275546   103.77098796
 Q    377 205 204     2.930964624516   140.83005407    92.32782768
 Q    377 205 204     1.606267213833   164.85221058   104.83651571
 Q    151 150 149     4.039331052407   112.19057263   226.97348683
 Q    380 151 150     2.972942234812   171.88433777   216.12027989
 Q    380 151 150     1.570293057577   163.23428970    84.61707570
 Q    253 252 251     3.663681412717    96.25280438   135.02479185
 Q    383 253 252     3.006387394159   150.91424602   258.29733873
 Q    384 383 253     1.627360347644    24.26463952   158.40879442
 Q    103 101  31     3.989202469301   175.25713142   303.43932881
 Q    386 103 101     3.047912093547    75.79342099   210.61649737
 Q    387 386 103     1.665748299465    23.85152534    55.04925509
 Q    341 320 150     4.795214973432   150.10797777    58.93624614
 Q    389 341 320     2.835722809886    47.38994728    24.97168676
 Q    389 341 320     1.568586525947    40.34637157   348.00710245
 Q    330 329 146     4.177021510475    99.47260358   292.46548536
 Q    392 330 329     2.893750160792   157.13888786   232.36000708
 Q    393 392 330     1.564140830113    24.37461104   298.82403091
 Q    322 321 320     3.925402879922    96.75539440   167.71514029
 Q    395 322 321     2.868091335336   169.97066149   357.88422647
 Q    396 395 322     1.553718071655    24.79817827   321.54363216
 Q     56  19  17     3.779499510701    91.09005684   279.00990438
 Q    398  56  19     2.935225900027   131.04940890   188.58394767
 Q    399 398  56     1.602706134848    24.89843462   161.42518122
 Q    365 287 289     6.201815153188   120.34246568   190.91741763
 Q    401 365 287     2.939784698009    79.10597776   311.07764546
 Q    401 365 287     1.573246660672    96.21941675   326.99742112
 Q    265 263  62     4.174712558814   100.98214403   162.68241947
 Q    404 265 263     2.915021241309   143.72784004    61.69614199
 Q    405 404 265     1.584893379185    24.00895085   229.92698586
 Q    129 128  53     4.276296170912   113.80853606    75.77725897
 Q    407 129 128     2.990487875241    99.76864684   205.96546319
 Q    407 129 128     1.643192667210    76.06689125   212.69810393
 Q    239  54  53     4.707277075327    98.33281661    80.66447623
 Q    410 239  54     2.923156513076   108.93888983   270.41619245
 Q    410 239  54     1.568586525947    90.67614842   287.80790098
 Q    118 116  36     6.370955997271    99.60733510   290.12332437
 Q    413 118 116     2.969396613599   121.83977973    80.64741172
 Q    414 413 118     1.592984209083    23.75147589   204.73805951
 Q    220 218 207     4.449412250810   129.29225904    51.18948758
 Q    416 220 218     3.025037802555   104.09521601   112.37390473
 Q    416 220 218     1.612590906567   123.68942011   100.36727381
 Q    113  57  56     8.342022593514    81.18217125   119.07676243
 Q    419 113  57     2.828156833730    60.16102910   279.91818215
 Q    419 113  57     1.558308090729    54.14897015   310.32346905
 Q    336 335 185     4.448368758210   146.89367577    27.22046867
 Q    422 336 335     2.884479852620    77.94863721   125.45600580
 Q    422 336 335     1.572111316178    56.92964599   139.02745764
 Q    212 163 162     4.146603453468   122.78006839    56.17268245
 Q    425 212 163     2.796092326923    91.17891764   127.30445271
 Q    425 212 163     1.534522782331    65.46522315   134.67430491
 Q    269 250 248     3.665143201632    95.75904415   181.46539168
 Q    428 269 250     3.007278131642   166.93440646   344.94282756
 Q    428 269 250     1.628457173507   145.59027713     9.22736413
 Q    179 103 101     4.051512895340   122.60731145   271.77414560
 Q    431 179 103     2.821330107533    83.11166815    27.10102717
 Q    431 179 103     1.544497111457    62.75474448    44.66728146
 Q    161 160 158     3.396884569659    74.07736327   178.11698972
 Q    434 161 160     3.140472406141    79.02349748   146.60850286
 Q    434 161 160     1.672701204271    89.58228214   165.46509173
 Q    324 323 311     3.403501167451   119.51702957   134.93707864
 Q    437 324 323     3.004783401285    79.29410346   201.75090387
 Q    437 324 323     1.601034152474    72.39563024   180.07750854
 Q    199 198 197     3.797597324896   104.95906943   219.72019234
 Q    440 199 198     2.806799991155   120.65771639    91.31577883
 Q    440 199 198     1.559796938692   145.09869563   106.83970235
 Q    204 203  83     4.534122109029   113.04743051   323.08275812
 Q    443 204 203     2.935712509099    95.00977418   254.78458279
 Q    444 443 204     1.581284166692    24.56386174   176.94646519
 Q     70  68  11     3.970583980894   144.57587176    51.09951275
 Q    446  70  68     2.790211193433    85.38900930   182.13709670
 Q    446  70  68     1.534755479698    66.89661165   200.37780744
 Q    214 212 163     4.490794105421    90.78326614   256.95239340
 Q    449 214 212     2.929867866204   108.61982624   217.37598840
 Q    450 449 214     1.595448223253    26.10996116   140.86290770
 Q    288 287 137     5.409504034458   159.22050977   189.63854937
 Q    452 288 287     2.874869130033    64.92534073   167.65335656
 Q    453 452 288     1.590628634904    25.37352181   356.68140665
 Q    181 179 103     3.765679415117    97.23992463   200.49576779
 Q    455 181 179     2.842263698017   135.98963420   204.70840533
 Q    456 455 181     1.555555704553    25.80803953   164.39397805
 Q    133 132 131     3.949527619895   148.76049396   210.62130413
 Q    458 133 132     2.879709502838   130.02077122    80.63720827
 Q    458 133 132     1.561513076232   147.65225198    55.50307432
 Q     98  68  11     4.527343700667    88.66265813   234.57920069
 Q    461  98  68     2.837485301480   144.17120395   118.61206900
 Q    462 461  98     1.567561715215    25.77783851   162.40066516
 Q    215 121 119     4.226147630754    90.95897072   294.01020026
 Q    464 215 121     2.936199037526   103.85839744   124.39884658
 Q    465 464 215     1.568700352480    24.40154018   240.97009594
 Q    391 389 341     3.400982076623   117.30576623   213.71120714
 Q    467 391 389     3.094076708805   148.72081448   122.72450484
 Q    468 467 391     1.654562879620    22.25212222   167.45666515
 Q    441 440 199     4.605739841616   109.00553923   337.67068712
 Q    470 441 440     2.796666991090    70.39263874   115.72927434
 Q    471 470 441     1.531611082272    25.31399149    41.08285077
 Q    307 305 306     4.127180912143    96.89168533   122.91199373
 Q    473 307 305     2.943426652699   169.73002320   109.51578645
 Q    473 307 305     1.602706134848   158.67743987    17.85780091
 Q    356 218 207     3.938299888500   101.52479577    53.77762010
 Q    476 356 218     3.030757831969    73.60904987   177.56986493
 Q    477 476 356     1.647966876779    23.82916825    57.52344917
 Q     37  35  33     4.109448348469   131.42369751   139.87572313
 Q    479  37  35     2.718382702515    89.07317935    49.00133811
 Q    479  37  35     1.503253087202   114.22466622    36.99690891
 Q    477 476 356     4.380701480098   136.79934612   189.54313313
 Q    482 477 476     2.970238330447    58.15086360    59.29738014
 Q    482 477 476     1.590179558488    46.24347355    85.52946329
 Q    188 115 113     3.801028047192   159.52899039   117.42547057
 Q    485 188 115     2.997108031407   116.26302106   124.26313913
 Q    485 188 115     1.624395218523   140.00046504   126.97271075
 Q    238 237 236     3.574231027025   111.17890551   126.18387632
 Q    488 238 237     2.976303663062   171.62830198   199.39031929
 Q    488 238 237     1.585231321557   163.80811579   312.41777367
 Q    223 222 221     3.967029838170   115.87365985   198.83891317
 Q    491 223 222     2.884170329183   133.39732352   336.73600218
 Q    492 491 223     1.552108358132    25.24882096   181.72403475
 Q    378 377 205     4.744831009752   158.49357658   272.85450211
 Q    494 378 377     3.008524721065    65.12282632    87.48981757
 Q    494 378 377     1.609931326572    53.16551253   110.75703424
 Q    360 359 140     4.549650575770   143.96561112   203.85275946
 Q    497 360 359     2.941484838013   141.30737331   327.58104844
 Q    497 360 359     1.601034152474   123.51941381   304.66928858
 Q    199 198 197     3.877439899243   101.89796998   117.08253179
 Q    500 199 198     3.057971622760   116.49956791   229.68755422
 Q    501 500 199     1.663603097932    23.22832230   140.07497061
 Q    144 143 112     3.932265358429    89.17699752   100.62137502
 Q    503 144 143     2.820760467905   139.87996672   142.59110552
 Q    503 144 143     1.530561514270   158.56501920   107.81208838
 Q    292 291 290     4.452100123788    98.24519151   263.91245056
 Q    506 292 291     2.787842456806   161.39449442    80.37064343
 Q    506 292 291     1.543803319203   150.24356444   143.52341658
 Q    386 103 101     4.650761524520   126.05682078   359.16054103
 Q    509 386 103     2.848100039021    78.18452001   101.50495783
 Q    509 386 103     1.560712446879    55.37917740   115.54200770
 Q    302 109 107     5.042772340368   113.10036677   301.19397583
 Q    512 302 109     2.802980521013    56.45045432   256.04864505
 Q    513 512 302     1.547615327665    26.54411516   334.27696495
 Q    415 414 413     3.802530949657   100.69881225   114.05484810
 Q    515 415 414     2.984690671211   162.46674363   283.31789666
 Q    516 515 415     1.590404112547    23.71621531   132.27742984
 Q    459 458 133     4.693373678920   131.13226088    86.83434577
 Q    518 459 458     2.753947630633    63.28032076   186.20006904
 Q    518 459 458     1.520378336031    45.40976865   212.10167258
 Q    330 329 146     4.347191650434    91.27944865   198.47569638
 Q    521 330 329     2.816833153589    85.81904049   218.52089711
 Q    521 330 329     1.567447805996    66.71129836   237.04367339
 Q    286 284 217     3.745044357876   116.22837412    38.21428304
 Q    524 286 284     3.042106932352   128.86076667    14.50369157
 Q    524 286 284     1.648616834161   150.07945504     1.07801507
 Q    362 329 146     4.153272409277   118.74552073   195.34553955
 Q    527 362 329     2.910055534162    76.00669254   181.04568829
 Q    527 362 329     1.616130204996    85.36156277   205.54388165
 Q    214 212 163     3.810926879922   112.86865274   108.10858721
 Q    530 214 212     3.071429967279   130.57091186   268.47094116
 Q    530 214 212     1.637532474272   149.20308482   253.01647244
 Q    367 365 287     3.742898268800   125.82360495   301.95916267
 Q    533 367 365     2.992994521275   144.38723208   143.09267101
 Q    533 367 365     1.647208269029   169.16665858   132.33960171
 Q    431 179 103     4.524187492256   107.19847698   202.29196142
 Q    536 431 179     2.865226170736    94.98618687   196.99198330
 Q    536 431 179     1.554866846727    71.67616923   203.75609296
 Q    421 419 113     4.055213149261    79.25225748    94.37042459
 Q    539 421 419     2.793600749520   149.64678330   276.05382101
 Q    539 421 419     1.512843504649   169.02025561   210.11414332
 Q    247 245 164     4.327514106879    89.41050422   309.57021911
 Q    542 247 245     2.900467996733    96.30981630    17.53731587
 Q    543 542 247     1.573360150061    23.46798195   173.09176255
 Q    421 419 113     3.579622177695   107.20351458    16.85503917
 Q    545 421 419     2.920100798882   141.20628671     4.97989176
 Q    546 545 421     1.591077584570    25.12940888   155.04273630
 Q    296 255 256     3.480688818063    99.93795108   266.91325315
 Q    548 296 255     2.856613434538    83.18496206   150.21983391
 Q    548 296 255     1.577100718357    82.61815381   124.93524217
 Q    534 533 367     3.984275922624   136.32940838    11.44118038
 Q    551 534 533     2.796922359487    81.94803598   199.79597551
 Q    552 551 534     1.536383374445    25.62158522   303.97942763
 Q    205 204 203     4.404562062804   103.64030697   247.59443377
 Q    554 205 204     2.871699859670   136.19186380   220.71392439
 Q    555 554 205     1.564483255226    25.45075198   172.48820526
 Q    514 513 512     4.453543684049   120.44902509   218.47129992
 Q    557 514 513     2.847786561497   113.64487687   156.58334139
 Q    557 514 513     1.563113104689   138.64633978   147.91410180
 Q    443 204 203     4.935369926554   127.99936130    29.58383248
 Q    560 443 204     2.794942644122   109.70300098   254.50093983
 Q    560 443 204     1.545190592197   126.75216712   278.58558516
 Q    424 422 336     3.822388621427    78.64544590    78.03627813
 Q    563 424 422     2.745310982314   148.91291453   341.74266614
 Q    563 424 422     1.504796407659   164.99760832   273.96291154
 Q    336 335 185     3.868403714837    96.93624984   157.35927539
 Q    566 336 335     2.967170926803   153.34371582   326.88972131
 Q    567 566 336     1.631524363152    24.95096669   310.58242276
 Q    175 174 173     4.111489965156   117.49769337   217.83276150
 Q    569 175 174     2.980619929101   178.85069639    44.53622952
 Q    569 175 174     1.620102673598   156.23382088   136.69223284
 Q    551 534 533     4.253101450477    82.22317710   327.92954560
 Q    572 551 534     3.111685277261    70.39636518   174.38619001
 Q    572 551 534     1.657581763964    57.45927786   154.67818976
 Q    529 527 362     3.469127511178   113.10919840   189.08010846
 Q    575 529 527     2.931512849799   143.12120406   214.54410147
 Q    576 575 529     1.587932271387    24.38053893   216.77376534
 Q    357 356 218     3.813409278832   152.56916149   125.28177172
 Q    578 357 356     3.127710837152    84.41075121   191.04924827
 Q    579 578 357     1.654994485960    20.00080873   324.05500606
 Q    536 431 179     4.760684850759   110.26982371    28.65399159
 Q    581 536 431     2.851984297715    60.15004623   276.67211600
 Q    581 536 431     1.562084703105    42.96018514   253.57433277
 Q    570 569 571     5.184914018746   147.89420132   256.59973501
 Q    584 570 569     2.836604192571    47.56865749   271.64528639
 Q    584 570 569     1.527408482967    30.88057456   234.89111406
 Q    373 372 371     4.084738223081   137.55588658   149.62070916
 Q    587 373 372     2.901391252032   145.07683046   295.62974155
 Q    588 587 373     1.570747819550    26.11560800   178.72826950
 Q    363 362 329     4.450896799258   124.96075332   228.02826304
 Q    590 363 362     2.813598511580    53.51481430   278.80173951
 Q    590 363 362     1.508115118323    42.75864249   246.33904941
 Q    466 465 464     4.125796271509   125.92219287   157.61994936
 Q    593 466 465     2.978102867488   136.94666002   172.94166693
 Q    593 466 465     1.602037551296   158.31418736   156.85907842
 Q    346 344 277     3.985888917306   116.04321529    97.12895691
 Q    596 346 344     2.982296789953   134.28714560   300.08547296
 Q    596 346 344     1.613476459027   156.78605716   308.50757516
 Q    479  37  35     4.113660785467    68.16608639   170.49077778
 Q    599 479  37     2.922973260309    85.06083777    68.36118512
 Q    600 599 479     1.588943943909    25.35436564   306.42011992
 Q    469 468 467     3.582215023184   108.02234355   118.85297137
 Q    602 469 468     2.898189376160   122.14182891   104.46506064
 Q    603 602 469     1.603931147533    25.77524218   182.54809288
 Q    579 578 357     3.900350793046   110.18251427   203.45795433
 Q    605 579 578     2.815755352457   157.33049828   240.77519299
 Q    606 605 579     1.560826847644    25.68440117   185.57424278
 Q    475 473 307     3.793080966627    96.98765707    19.87869483
 Q    608 475 473     2.950697076650   122.59380627   242.85182303
 Q    609 608 475     1.618117658346    24.91357651   183.11856418
 Q    170 169 168     4.092075297544    59.12813986   263.87781964
 Q    611 170 169     2.798454080500   113.08593655   188.34383778
 Q    611 170 169     1.525068701441    98.61247105   166.96644678
 Q    299 228 227     4.777570017644   138.71849026   109.19755244
 Q    614 299 228     2.891898476521    62.12503051   356.98261143
 Q    615 614 299     1.588943943909    26.79348297   321.27969099

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

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

-------------------------------------
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 final018.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
Number of basis functions                   ...   3012
Number of shells                            ...   1204
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2676
   # of shells in Aux-J                     ...    940
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1204
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 976
Organizing shell pair data                  ... done (  2.9 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    284650
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    337517
          la=0 lb=0:  75209 shell pairs
          la=1 lb=0:  82009 shell pairs
          la=1 lb=1:  22363 shell pairs
          la=2 lb=0:  42369 shell pairs
          la=2 lb=1:  24122 shell pairs
          la=2 lb=2:   6299 shell pairs
          la=3 lb=0:  16588 shell pairs
          la=3 lb=1:   9681 shell pairs
          la=3 lb=2:   4979 shell pairs
          la=3 lb=3:   1031 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6145.272204588307 Eh

SHARK setup successfully completed in   9.6 seconds

Maximum memory used throughout the entire GTOINT-calculation: 401.4 MB


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

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


General Settings:
 Integral files         IntName         .... final018.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            ....   6145.2722045883 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                        ... 9.263e-07
Time for diagonalization                   ...    1.225 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.487 sec
Total time needed                          ...    2.763 sec

Time for model grid setup =    2.135 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  =    369.974348273
     EX              =   -321.108487094
     EC              =    -12.649127013
     EX+EC           =   -333.757614107
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.7 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                  ...   475844
Total number of batches                      ...     7632
Average number of points per batch           ...       62
Average number of grid points per atom       ...      772
Time for grid setup =    7.414 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                  ...    60395
Total number of batches                      ...     1183
Average number of points per batch           ...       51
Average number of grid points per atom       ...       98
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                  ...   131484
Total number of batches                      ...     2247
Average number of points per batch           ...       58
Average number of grid points per atom       ...      213
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                  ...   280885
Total number of batches                      ...     4568
Average number of points per batch           ...       61
Average number of grid points per atom       ...      456
UseSFitting                                  ... on

Time for X-Grid setup             =   14.756 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.215 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2914.7359874781   0.000000000000 1.87165982  0.00172911  0.3966038 0.7000
  1  -2916.4111813219  -1.675193843713 1.28797495  0.00124366  0.1535774 0.7000
                               ***Turning on DIIS***
  2  -2916.9444914535  -0.533310131677 0.58114943  0.00076836  0.0356610 0.0000
  3  -2917.9070296838  -0.962538230265 1.28075998  0.00115890  0.0941753 0.0000
  4  -2918.0880536941  -0.181024010326 0.33551893  0.00028538  0.0173215 0.0000
  5  -2918.0940427962  -0.005989102053 0.08705649  0.00007687  0.0054002 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  -2918.09443621  -0.0003934129  0.000156  0.000156  0.014977  0.000017
               *** Restarting incremental Fock matrix formation ***
  7  -2918.09452708  -0.0000908732  0.000085  0.000256  0.043131  0.000054
  8  -2918.09452946  -0.0000023771  0.000085  0.000092  0.013887  0.000012
  9  -2918.09453623  -0.0000067675  0.000017  0.000052  0.027729  0.000022
 10  -2918.09453634  -0.0000001126  0.000020  0.000016  0.012155  0.000008
 11  -2918.09453656  -0.0000002164  0.000003  0.000009  0.004956  0.000005
 12  -2918.09453656  -0.0000000006  0.000003  0.000002  0.013961  0.000009
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.266256635 Eh
New exchange energy                            =    -65.266216039 Eh
Exchange energy change after final integration =      0.000040596 Eh
Total energy after final integration           =  -2918.094495924 Eh
Final COS-X integration done in                =   103.820 sec

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

Total Energy       :        -2918.09449592 Eh          -79405.38813 eV

Components:
Nuclear Repulsion  :         6145.27220459 Eh          167221.35806 eV
Electronic Energy  :        -9063.36670051 Eh         -246626.74618 eV
One Electron Energy:       -16378.60854255 Eh         -445684.59661 eV
Two Electron Energy:         7315.24184204 Eh          199057.85043 eV
Max COSX asymmetry :            0.00001650 Eh               0.00045 eV

Virial components:
Potential Energy   :        -5657.77233639 Eh         -153955.81224 eV
Kinetic Energy     :         2739.67784047 Eh           74550.42411 eV
Virial Ratio       :            2.06512322


DFT components:
N(Alpha)           :      185.000475663564 electrons
N(Beta)            :      185.000475663564 electrons
N(Total)           :      370.000951327128 electrons
E(X)               :     -259.964926733728 Eh       
E(C)               :      -15.005228108088 Eh       
E(XC)              :     -274.970154841816 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    3.6293e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.4409e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.9984e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    9.1429e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4716e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final018.orca.gbw) ****
             **** DENSITY final018.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final018.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final018.orca.gbw) ****
             **** DENSITY final018.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.176349      -521.8150 
   1   2.0000     -19.172793      -521.7182 
   2   2.0000     -19.172329      -521.7056 
   3   2.0000     -19.169726      -521.6348 
   4   2.0000     -19.169197      -521.6204 
   5   2.0000     -19.166125      -521.5368 
   6   2.0000     -19.164154      -521.4831 
   7   2.0000     -19.159138      -521.3467 
   8   2.0000     -19.158074      -521.3177 
   9   2.0000     -19.156831      -521.2839 
  10   2.0000     -19.156442      -521.2733 
  11   2.0000     -19.152958      -521.1785 
  12   2.0000     -19.151980      -521.1519 
  13   2.0000     -19.147632      -521.0335 
  14   2.0000     -19.147076      -521.0184 
  15   2.0000     -19.142442      -520.8923 
  16   2.0000     -19.142312      -520.8888 
  17   2.0000     -19.141146      -520.8571 
  18   2.0000     -19.141027      -520.8538 
  19   2.0000     -19.137906      -520.7689 
  20   2.0000     -19.136981      -520.7437 
  21   2.0000     -19.135580      -520.7056 
  22   2.0000     -19.135330      -520.6988 
  23   2.0000     -19.132275      -520.6157 
  24   2.0000     -19.131835      -520.6037 
  25   2.0000     -19.122889      -520.3603 
  26   2.0000     -19.121968      -520.3352 
  27   2.0000     -19.121833      -520.3315 
  28   2.0000     -19.120439      -520.2936 
  29   2.0000     -19.120408      -520.2928 
  30   2.0000     -19.119209      -520.2601 
  31   2.0000     -19.113113      -520.0943 
  32   2.0000     -19.108328      -519.9640 
  33   2.0000     -19.087708      -519.4029 
  34   2.0000     -10.216894      -278.0158 
  35   2.0000     -10.189082      -277.2590 
  36   2.0000     -10.175148      -276.8799 
  37   2.0000     -10.145167      -276.0640 
  38   2.0000      -1.055336       -28.7171 
  39   2.0000      -1.052688       -28.6451 
  40   2.0000      -1.048811       -28.5396 
  41   2.0000      -1.046412       -28.4743 
  42   2.0000      -1.045105       -28.4388 
  43   2.0000      -1.043636       -28.3988 
  44   2.0000      -1.040188       -28.3049 
  45   2.0000      -1.038338       -28.2546 
  46   2.0000      -1.037924       -28.2434 
  47   2.0000      -1.037062       -28.2199 
  48   2.0000      -1.036368       -28.2010 
  49   2.0000      -1.032437       -28.0940 
  50   2.0000      -1.032181       -28.0871 
  51   2.0000      -1.030982       -28.0544 
  52   2.0000      -1.029135       -28.0042 
  53   2.0000      -1.026370       -27.9289 
  54   2.0000      -1.026008       -27.9191 
  55   2.0000      -1.025342       -27.9010 
  56   2.0000      -1.024179       -27.8693 
  57   2.0000      -1.021478       -27.7958 
  58   2.0000      -1.020782       -27.7769 
  59   2.0000      -1.020400       -27.7665 
  60   2.0000      -1.018716       -27.7207 
  61   2.0000      -1.014594       -27.6085 
  62   2.0000      -1.011705       -27.5299 
  63   2.0000      -1.011141       -27.5145 
  64   2.0000      -1.010039       -27.4846 
  65   2.0000      -1.007660       -27.4198 
  66   2.0000      -1.005823       -27.3698 
  67   2.0000      -1.003487       -27.3063 
  68   2.0000      -0.993792       -27.0424 
  69   2.0000      -0.992134       -26.9973 
  70   2.0000      -0.990857       -26.9626 
  71   2.0000      -0.979136       -26.6437 
  72   2.0000      -0.782169       -21.2839 
  73   2.0000      -0.708852       -19.2889 
  74   2.0000      -0.639297       -17.3961 
  75   2.0000      -0.592918       -16.1341 
  76   2.0000      -0.577294       -15.7090 
  77   2.0000      -0.574704       -15.6385 
  78   2.0000      -0.573933       -15.6175 
  79   2.0000      -0.572773       -15.5859 
  80   2.0000      -0.568604       -15.4725 
  81   2.0000      -0.565926       -15.3996 
  82   2.0000      -0.562519       -15.3069 
  83   2.0000      -0.554534       -15.0896 
  84   2.0000      -0.553383       -15.0583 
  85   2.0000      -0.553292       -15.0558 
  86   2.0000      -0.552622       -15.0376 
  87   2.0000      -0.548247       -14.9186 
  88   2.0000      -0.547743       -14.9048 
  89   2.0000      -0.547379       -14.8949 
  90   2.0000      -0.543337       -14.7850 
  91   2.0000      -0.541544       -14.7362 
  92   2.0000      -0.540761       -14.7149 
  93   2.0000      -0.540275       -14.7016 
  94   2.0000      -0.538607       -14.6562 
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 1428   0.0000       2.563031        69.7436 
 1429   0.0000       2.566479        69.8374 
 1430   0.0000       2.570068        69.9351 
 1431   0.0000       2.574089        70.0445 
 1432   0.0000       2.579663        70.1962 
 1433   0.0000       2.580126        70.2088 
 1434   0.0000       2.582928        70.2851 
 1435   0.0000       2.587639        70.4132 
 1436   0.0000       2.590113        70.4806 
 1437   0.0000       2.591795        70.5263 
 1438   0.0000       2.596639        70.6581 
 1439   0.0000       2.597658        70.6859 
 1440   0.0000       2.606819        70.9352 
 1441   0.0000       2.610242        71.0283 
 1442   0.0000       2.611795        71.0706 
 1443   0.0000       2.613574        71.1190 
 1444   0.0000       2.617074        71.2142 
 1445   0.0000       2.619148        71.2706 
 1446   0.0000       2.620308        71.3022 
 1447   0.0000       2.628806        71.5334 
 1448   0.0000       2.634944        71.7005 
 1449   0.0000       2.637168        71.7610 
 1450   0.0000       2.639881        71.8348 
 1451   0.0000       2.640827        71.8606 
 1452   0.0000       2.646487        72.0146 
 1453   0.0000       2.650157        72.1144 
 1454   0.0000       2.651720        72.1570 
 1455   0.0000       2.655376        72.2565 
 1456   0.0000       2.663278        72.4715 
 1457   0.0000       2.665683        72.5369 
 1458   0.0000       2.671678        72.7000 
 1459   0.0000       2.675453        72.8028 
 1460   0.0000       2.677490        72.8582 
 1461   0.0000       2.678341        72.8814 
 1462   0.0000       2.682108        72.9839 
 1463   0.0000       2.689561        73.1867 
 1464   0.0000       2.696889        73.3861 
 1465   0.0000       2.699474        73.4564 
 1466   0.0000       2.702493        73.5386 
 1467   0.0000       2.712513        73.8112 
 1468   0.0000       2.718314        73.9691 
 1469   0.0000       2.720827        74.0375 
 1470   0.0000       2.723573        74.1122 
 1471   0.0000       2.730673        74.3054 
 1472   0.0000       2.736029        74.4511 
 1473   0.0000       2.742156        74.6179 
 1474   0.0000       2.746659        74.7404 
 1475   0.0000       2.751432        74.8703 
 1476   0.0000       2.752197        74.8911 
 1477   0.0000       2.758586        75.0649 
 1478   0.0000       2.761893        75.1549 
 1479   0.0000       2.766480        75.2797 
 1480   0.0000       2.773531        75.4716 
 1481   0.0000       2.781911        75.6996 
 1482   0.0000       2.787077        75.8402 
 1483   0.0000       2.794368        76.0386 
 1484   0.0000       2.797284        76.1180 
 1485   0.0000       2.805238        76.3344 
 1486   0.0000       2.806404        76.3661 
 1487   0.0000       2.810924        76.4891 
 1488   0.0000       2.816678        76.6457 
 1489   0.0000       2.822674        76.8089 
 1490   0.0000       2.835435        77.1561 
 1491   0.0000       2.838001        77.2259 
 1492   0.0000       2.848038        77.4991 
 1493   0.0000       2.860717        77.8441 
 1494   0.0000       2.865705        77.9798 
 1495   0.0000       2.874822        78.2279 
 1496   0.0000       2.883859        78.4738 
 1497   0.0000       2.891866        78.6917 
 1498   0.0000       2.902649        78.9851 
 1499   0.0000       2.910526        79.1994 
 1500   0.0000       2.917318        79.3843 
 1501   0.0000       2.920324        79.4660 
 1502   0.0000       2.928746        79.6952 
 1503   0.0000       2.947332        80.2010 
 1504   0.0000       2.956146        80.4408 
 1505   0.0000       2.966456        80.7214 
 1506   0.0000       2.971093        80.8476 
 1507   0.0000       2.985355        81.2356 
 1508   0.0000       2.993995        81.4707 
 1509   0.0000       3.014871        82.0388 
 1510   0.0000       3.036486        82.6270 
 1511   0.0000       3.058629        83.2295 
 1512   0.0000       3.063145        83.3524 
 1513   0.0000       3.082472        83.8783 
 1514   0.0000       3.106635        84.5358 
 1515   0.0000       3.113350        84.7186 
 1516   0.0000       3.140363        85.4536 
 1517   0.0000       3.151516        85.7571 
 1518   0.0000       3.152053        85.7717 
 1519   0.0000       3.178283        86.4855 
 1520   0.0000       3.181713        86.5788 
 1521   0.0000       3.194150        86.9173 
 1522   0.0000       3.201312        87.1121 
 1523   0.0000       3.204200        87.1907 
 1524   0.0000       3.218568        87.5817 
 1525   0.0000       3.225569        87.7722 
 1526   0.0000       3.227372        87.8213 
 1527   0.0000       3.233790        87.9959 
 1528   0.0000       3.245546        88.3158 
 1529   0.0000       3.250888        88.4612 
 1530   0.0000       3.255902        88.5976 
 1531   0.0000       3.257458        88.6399 
 1532   0.0000       3.262452        88.7758 
 1533   0.0000       3.263656        88.8086 
 1534   0.0000       3.267669        88.9178 
 1535   0.0000       3.269656        88.9719 
 1536   0.0000       3.272778        89.0568 
 1537   0.0000       3.280259        89.2604 
 1538   0.0000       3.285407        89.4005 
 1539   0.0000       3.290068        89.5273 
 1540   0.0000       3.292359        89.5896 
 1541   0.0000       3.302042        89.8531 
 1542   0.0000       3.305559        89.9488 
 1543   0.0000       3.307991        90.0150 
 1544   0.0000       3.310600        90.0860 
 1545   0.0000       3.316249        90.2397 
 1546   0.0000       3.318150        90.2914 
 1547   0.0000       3.321239        90.3755 
 1548   0.0000       3.327168        90.5368 
 1549   0.0000       3.331593        90.6573 
 1550   0.0000       3.336518        90.7913 
 1551   0.0000       3.339434        90.8706 
 1552   0.0000       3.344394        91.0056 
 1553   0.0000       3.347241        91.0831 
 1554   0.0000       3.348332        91.1128 
 1555   0.0000       3.352999        91.2397 
 1556   0.0000       3.354516        91.2810 
 1557   0.0000       3.357028        91.3494 
 1558   0.0000       3.365756        91.5869 
 1559   0.0000       3.369387        91.6857 
 1560   0.0000       3.371865        91.7531 
 1561   0.0000       3.376305        91.8739 
 1562   0.0000       3.377954        91.9188 
 1563   0.0000       3.382332        92.0379 
 1564   0.0000       3.388930        92.2175 
 1565   0.0000       3.391317        92.2824 
 1566   0.0000       3.393560        92.3435 
 1567   0.0000       3.396821        92.4322 
 1568   0.0000       3.397090        92.4395 
 1569   0.0000       3.399560        92.5067 
 1570   0.0000       3.405725        92.6745 
 1571   0.0000       3.407680        92.7277 
 1572   0.0000       3.409546        92.7785 
 1573   0.0000       3.411726        92.8378 
 1574   0.0000       3.413351        92.8820 
 1575   0.0000       3.415636        92.9442 
 1576   0.0000       3.419511        93.0496 
 1577   0.0000       3.420306        93.0713 
 1578   0.0000       3.424526        93.1861 
 1579   0.0000       3.426415        93.2375 
 1580   0.0000       3.430264        93.3422 
 1581   0.0000       3.433741        93.4368 
 1582   0.0000       3.435685        93.4897 
 1583   0.0000       3.436515        93.5123 
 1584   0.0000       3.440338        93.6163 
 1585   0.0000       3.443722        93.7084 
 1586   0.0000       3.445728        93.7630 
 1587   0.0000       3.448505        93.8386 
 1588   0.0000       3.453620        93.9778 
 1589   0.0000       3.454574        94.0037 
 1590   0.0000       3.456803        94.0644 
 1591   0.0000       3.459451        94.1364 
 1592   0.0000       3.462084        94.2081 
 1593   0.0000       3.465570        94.3030 
 1594   0.0000       3.467938        94.3674 
 1595   0.0000       3.471035        94.4517 
 1596   0.0000       3.477184        94.6190 
 1597   0.0000       3.480218        94.7015 
 1598   0.0000       3.481179        94.7277 
 1599   0.0000       3.483238        94.7837 
 1600   0.0000       3.485726        94.8514 
 1601   0.0000       3.488252        94.9202 
 1602   0.0000       3.489657        94.9584 
 1603   0.0000       3.490622        94.9847 
 1604   0.0000       3.496523        95.1452 
 1605   0.0000       3.498425        95.1970 
 1606   0.0000       3.500816        95.2620 
 1607   0.0000       3.503268        95.3288 
 1608   0.0000       3.507848        95.4534 
 1609   0.0000       3.513081        95.5958 
 1610   0.0000       3.516628        95.6923 
 1611   0.0000       3.519176        95.7617 
 1612   0.0000       3.520997        95.8112 
 1613   0.0000       3.522550        95.8535 
 1614   0.0000       3.526831        95.9699 
 1615   0.0000       3.528781        96.0230 
 1616   0.0000       3.532082        96.1128 
 1617   0.0000       3.534598        96.1813 
 1618   0.0000       3.535919        96.2172 
 1619   0.0000       3.543009        96.4102 
 1620   0.0000       3.543358        96.4197 
 1621   0.0000       3.548011        96.5463 
 1622   0.0000       3.552102        96.6576 
 1623   0.0000       3.555047        96.7377 
 1624   0.0000       3.557492        96.8043 
 1625   0.0000       3.559577        96.8610 
 1626   0.0000       3.565191        97.0138 
 1627   0.0000       3.566197        97.0411 
 1628   0.0000       3.570069        97.1465 
 1629   0.0000       3.572228        97.2053 
 1630   0.0000       3.573554        97.2414 
 1631   0.0000       3.575771        97.3017 
 1632   0.0000       3.579504        97.4032 
 1633   0.0000       3.584244        97.5322 
 1634   0.0000       3.584724        97.5453 
 1635   0.0000       3.588093        97.6370 
 1636   0.0000       3.592010        97.7436 
 1637   0.0000       3.596365        97.8621 
 1638   0.0000       3.600633        97.9782 
 1639   0.0000       3.602590        98.0315 
 1640   0.0000       3.605238        98.1035 
 1641   0.0000       3.607557        98.1666 
 1642   0.0000       3.609589        98.2219 
 1643   0.0000       3.614350        98.3515 
 1644   0.0000       3.618307        98.4591 
 1645   0.0000       3.619379        98.4883 
 1646   0.0000       3.621718        98.5519 
 1647   0.0000       3.623591        98.6029 
 1648   0.0000       3.626412        98.6797 
 1649   0.0000       3.629510        98.7640 
 1650   0.0000       3.630718        98.7969 
 1651   0.0000       3.633672        98.8772 
 1652   0.0000       3.636062        98.9423 
 1653   0.0000       3.638488        99.0083 
 1654   0.0000       3.640347        99.0589 
 1655   0.0000       3.642620        99.1207 
 1656   0.0000       3.646183        99.2177 
 1657   0.0000       3.648447        99.2793 
 1658   0.0000       3.650470        99.3343 
 1659   0.0000       3.652637        99.3933 
 1660   0.0000       3.656541        99.4995 
 1661   0.0000       3.659151        99.5706 
 1662   0.0000       3.661114        99.6240 
 1663   0.0000       3.663992        99.7023 
 1664   0.0000       3.666072        99.7589 
 1665   0.0000       3.669876        99.8624 
 1666   0.0000       3.674335        99.9837 
 1667   0.0000       3.676036       100.0300 
 1668   0.0000       3.676743       100.0493 
 1669   0.0000       3.682930       100.2176 
 1670   0.0000       3.685206       100.2796 
 1671   0.0000       3.686468       100.3139 
 1672   0.0000       3.687760       100.3491 
 1673   0.0000       3.691450       100.4495 
 1674   0.0000       3.692441       100.4764 
 1675   0.0000       3.695606       100.5625 
 1676   0.0000       3.699536       100.6695 
 1677   0.0000       3.702522       100.7508 
 1678   0.0000       3.706682       100.8639 
 1679   0.0000       3.707978       100.8992 
 1680   0.0000       3.709274       100.9345 
 1681   0.0000       3.712796       101.0303 
 1682   0.0000       3.714432       101.0748 
 1683   0.0000       3.717226       101.1508 
 1684   0.0000       3.719632       101.2163 
 1685   0.0000       3.722425       101.2923 
 1686   0.0000       3.724542       101.3499 
 1687   0.0000       3.726591       101.4057 
 1688   0.0000       3.727948       101.4426 
 1689   0.0000       3.731520       101.5398 
 1690   0.0000       3.735365       101.6444 
 1691   0.0000       3.741277       101.8053 
 1692   0.0000       3.744684       101.8980 
 1693   0.0000       3.745324       101.9155 
 1694   0.0000       3.747630       101.9782 
 1695   0.0000       3.750579       102.0584 
 1696   0.0000       3.754804       102.1734 
 1697   0.0000       3.755937       102.2042 
 1698   0.0000       3.756984       102.2327 
 1699   0.0000       3.760358       102.3245 
 1700   0.0000       3.762289       102.3771 
 1701   0.0000       3.766023       102.4787 
 1702   0.0000       3.768068       102.5343 
 1703   0.0000       3.769882       102.5837 
 1704   0.0000       3.774910       102.7205 
 1705   0.0000       3.777148       102.7814 
 1706   0.0000       3.781709       102.9055 
 1707   0.0000       3.783637       102.9580 
 1708   0.0000       3.787542       103.0643 
 1709   0.0000       3.788207       103.0824 
 1710   0.0000       3.794028       103.2408 
 1711   0.0000       3.795124       103.2706 
 1712   0.0000       3.798654       103.3666 
 1713   0.0000       3.799580       103.3918 
 1714   0.0000       3.802047       103.4589 
 1715   0.0000       3.803793       103.5065 
 1716   0.0000       3.804952       103.5380 
 1717   0.0000       3.805521       103.5535 
 1718   0.0000       3.806609       103.5831 
 1719   0.0000       3.813728       103.7768 
 1720   0.0000       3.815761       103.8321 
 1721   0.0000       3.820738       103.9676 
 1722   0.0000       3.822627       104.0190 
 1723   0.0000       3.824764       104.0771 
 1724   0.0000       3.826412       104.1220 
 1725   0.0000       3.829446       104.2045 
 1726   0.0000       3.834655       104.3463 
 1727   0.0000       3.835791       104.3772 
 1728   0.0000       3.841449       104.5311 
 1729   0.0000       3.842845       104.5691 
 1730   0.0000       3.844711       104.6199 
 1731   0.0000       3.850893       104.7881 
 1732   0.0000       3.852441       104.8303 
 1733   0.0000       3.855697       104.9188 
 1734   0.0000       3.857733       104.9742 
 1735   0.0000       3.859843       105.0317 
 1736   0.0000       3.862115       105.0935 
 1737   0.0000       3.866306       105.2075 
 1738   0.0000       3.867914       105.2513 
 1739   0.0000       3.870472       105.3209 
 1740   0.0000       3.874384       105.4274 
 1741   0.0000       3.876978       105.4979 
 1742   0.0000       3.879011       105.5532 
 1743   0.0000       3.881224       105.6135 
 1744   0.0000       3.882291       105.6425 
 1745   0.0000       3.883776       105.6829 
 1746   0.0000       3.884713       105.7084 
 1747   0.0000       3.887597       105.7869 
 1748   0.0000       3.890892       105.8765 
 1749   0.0000       3.891764       105.9003 
 1750   0.0000       3.897440       106.0547 
 1751   0.0000       3.899711       106.1165 
 1752   0.0000       3.901773       106.1726 
 1753   0.0000       3.904112       106.2363 
 1754   0.0000       3.909074       106.3713 
 1755   0.0000       3.910836       106.4193 
 1756   0.0000       3.911996       106.4508 
 1757   0.0000       3.912511       106.4648 
 1758   0.0000       3.915208       106.5382 
 1759   0.0000       3.916561       106.5750 
 1760   0.0000       3.918815       106.6364 
 1761   0.0000       3.919484       106.6546 
 1762   0.0000       3.923485       106.7635 
 1763   0.0000       3.925227       106.8109 
 1764   0.0000       3.927183       106.8641 
 1765   0.0000       3.928542       106.9011 
 1766   0.0000       3.930350       106.9503 
 1767   0.0000       3.932680       107.0137 
 1768   0.0000       3.935404       107.0878 
 1769   0.0000       3.936699       107.1230 
 1770   0.0000       3.939338       107.1948 
 1771   0.0000       3.941939       107.2656 
 1772   0.0000       3.943058       107.2961 
 1773   0.0000       3.943839       107.3173 
 1774   0.0000       3.948517       107.4446 
 1775   0.0000       3.951473       107.5250 
 1776   0.0000       3.952532       107.5539 
 1777   0.0000       3.955580       107.6368 
 1778   0.0000       3.957301       107.6836 
 1779   0.0000       3.959069       107.7317 
 1780   0.0000       3.961625       107.8013 
 1781   0.0000       3.963040       107.8398 
 1782   0.0000       3.966177       107.9252 
 1783   0.0000       3.968045       107.9760 
 1784   0.0000       3.969548       108.0169 
 1785   0.0000       3.972946       108.1093 
 1786   0.0000       3.973334       108.1199 
 1787   0.0000       3.975401       108.1762 
 1788   0.0000       3.978180       108.2518 
 1789   0.0000       3.978833       108.2696 
 1790   0.0000       3.980656       108.3191 
 1791   0.0000       3.984063       108.4119 
 1792   0.0000       3.984719       108.4297 
 1793   0.0000       3.987751       108.5122 
 1794   0.0000       3.989294       108.5542 
 1795   0.0000       3.990931       108.5988 
 1796   0.0000       3.992916       108.6528 
 1797   0.0000       3.994134       108.6859 
 1798   0.0000       3.996114       108.7398 
 1799   0.0000       3.997583       108.7798 
 1800   0.0000       3.999403       108.8293 
 1801   0.0000       3.999690       108.8371 
 1802   0.0000       4.001733       108.8927 
 1803   0.0000       4.005283       108.9893 
 1804   0.0000       4.006918       109.0338 
 1805   0.0000       4.008848       109.0863 
 1806   0.0000       4.012155       109.1763 
 1807   0.0000       4.012753       109.1926 
 1808   0.0000       4.015101       109.2564 
 1809   0.0000       4.015597       109.2699 
 1810   0.0000       4.017509       109.3220 
 1811   0.0000       4.019667       109.3807 
 1812   0.0000       4.021355       109.4266 
 1813   0.0000       4.023501       109.4850 
 1814   0.0000       4.025082       109.5281 
 1815   0.0000       4.025882       109.5498 
 1816   0.0000       4.027639       109.5976 
 1817   0.0000       4.030786       109.6833 
 1818   0.0000       4.033333       109.7526 
 1819   0.0000       4.034212       109.7765 
 1820   0.0000       4.038042       109.8807 
 1821   0.0000       4.040858       109.9573 
 1822   0.0000       4.042941       110.0140 
 1823   0.0000       4.045598       110.0863 
 1824   0.0000       4.046442       110.1093 
 1825   0.0000       4.047565       110.1398 
 1826   0.0000       4.049216       110.1848 
 1827   0.0000       4.050491       110.2195 
 1828   0.0000       4.053444       110.2998 
 1829   0.0000       4.056616       110.3861 
 1830   0.0000       4.057661       110.4146 
 1831   0.0000       4.060989       110.5051 
 1832   0.0000       4.062666       110.5508 
 1833   0.0000       4.065639       110.6317 
 1834   0.0000       4.067595       110.6849 
 1835   0.0000       4.070352       110.7599 
 1836   0.0000       4.071269       110.7849 
 1837   0.0000       4.074639       110.8766 
 1838   0.0000       4.076070       110.9155 
 1839   0.0000       4.077214       110.9466 
 1840   0.0000       4.077809       110.9628 
 1841   0.0000       4.079139       110.9990 
 1842   0.0000       4.082865       111.1004 
 1843   0.0000       4.085737       111.1785 
 1844   0.0000       4.086879       111.2096 
 1845   0.0000       4.090859       111.3179 
 1846   0.0000       4.091329       111.3307 
 1847   0.0000       4.092873       111.3727 
 1848   0.0000       4.093764       111.3970 
 1849   0.0000       4.097330       111.4940 
 1850   0.0000       4.100062       111.5684 
 1851   0.0000       4.101875       111.6177 
 1852   0.0000       4.102713       111.6405 
 1853   0.0000       4.105010       111.7030 
 1854   0.0000       4.109030       111.8124 
 1855   0.0000       4.110290       111.8467 
 1856   0.0000       4.111660       111.8840 
 1857   0.0000       4.115792       111.9964 
 1858   0.0000       4.116793       112.0236 
 1859   0.0000       4.119424       112.0952 
 1860   0.0000       4.123160       112.1969 
 1861   0.0000       4.124507       112.2336 
 1862   0.0000       4.125855       112.2702 
 1863   0.0000       4.129398       112.3666 
 1864   0.0000       4.130476       112.3960 
 1865   0.0000       4.132862       112.4609 
 1866   0.0000       4.134135       112.4955 
 1867   0.0000       4.135919       112.5441 
 1868   0.0000       4.140544       112.6699 
 1869   0.0000       4.143201       112.7422 
 1870   0.0000       4.144971       112.7904 
 1871   0.0000       4.147311       112.8541 
 1872   0.0000       4.149839       112.9229 
 1873   0.0000       4.150455       112.9396 
 1874   0.0000       4.154941       113.0617 
 1875   0.0000       4.155038       113.0643 
 1876   0.0000       4.158021       113.1455 
 1877   0.0000       4.159047       113.1734 
 1878   0.0000       4.159988       113.1990 
 1879   0.0000       4.161855       113.2498 
 1880   0.0000       4.164379       113.3185 
 1881   0.0000       4.168999       113.4442 
 1882   0.0000       4.170581       113.4873 
 1883   0.0000       4.172100       113.5286 
 1884   0.0000       4.173729       113.5729 
 1885   0.0000       4.175304       113.6158 
 1886   0.0000       4.176526       113.6491 
 1887   0.0000       4.180792       113.7651 
 1888   0.0000       4.183406       113.8363 
 1889   0.0000       4.184015       113.8528 
 1890   0.0000       4.187193       113.9393 
 1891   0.0000       4.187615       113.9508 
 1892   0.0000       4.191842       114.0658 
 1893   0.0000       4.194485       114.1378 
 1894   0.0000       4.196352       114.1885 
 1895   0.0000       4.197318       114.2148 
 1896   0.0000       4.202120       114.3455 
 1897   0.0000       4.207563       114.4936 
 1898   0.0000       4.209495       114.5462 
 1899   0.0000       4.213038       114.6426 
 1900   0.0000       4.214358       114.6785 
 1901   0.0000       4.218790       114.7991 
 1902   0.0000       4.219762       114.8256 
 1903   0.0000       4.221199       114.8647 
 1904   0.0000       4.225809       114.9901 
 1905   0.0000       4.228125       115.0531 
 1906   0.0000       4.229702       115.0960 
 1907   0.0000       4.231562       115.1467 
 1908   0.0000       4.232357       115.1683 
 1909   0.0000       4.236064       115.2691 
 1910   0.0000       4.238955       115.3478 
 1911   0.0000       4.241080       115.4057 
 1912   0.0000       4.245495       115.5258 
 1913   0.0000       4.247711       115.5861 
 1914   0.0000       4.251912       115.7004 
 1915   0.0000       4.252054       115.7043 
 1916   0.0000       4.253034       115.7309 
 1917   0.0000       4.254595       115.7734 
 1918   0.0000       4.256492       115.8250 
 1919   0.0000       4.263436       116.0140 
 1920   0.0000       4.264603       116.0458 
 1921   0.0000       4.268453       116.1505 
 1922   0.0000       4.273342       116.2836 
 1923   0.0000       4.277450       116.3953 
 1924   0.0000       4.278779       116.4315 
 1925   0.0000       4.284146       116.5775 
 1926   0.0000       4.285305       116.6091 
 1927   0.0000       4.287140       116.6590 
 1928   0.0000       4.288117       116.6856 
 1929   0.0000       4.291875       116.7879 
 1930   0.0000       4.295925       116.8981 
 1931   0.0000       4.297274       116.9348 
 1932   0.0000       4.299913       117.0066 
 1933   0.0000       4.302179       117.0683 
 1934   0.0000       4.308644       117.2442 
 1935   0.0000       4.310565       117.2964 
 1936   0.0000       4.313956       117.3887 
 1937   0.0000       4.315036       117.4181 
 1938   0.0000       4.318682       117.5173 
 1939   0.0000       4.321638       117.5977 
 1940   0.0000       4.322355       117.6173 
 1941   0.0000       4.327445       117.7558 
 1942   0.0000       4.331534       117.8670 
 1943   0.0000       4.332571       117.8952 
 1944   0.0000       4.336001       117.9886 
 1945   0.0000       4.339238       118.0767 
 1946   0.0000       4.340493       118.1108 
 1947   0.0000       4.345315       118.2420 
 1948   0.0000       4.348728       118.3349 
 1949   0.0000       4.354620       118.4952 
 1950   0.0000       4.358378       118.5975 
 1951   0.0000       4.362681       118.7146 
 1952   0.0000       4.365251       118.7845 
 1953   0.0000       4.366676       118.8233 
 1954   0.0000       4.369113       118.8896 
 1955   0.0000       4.372221       118.9742 
 1956   0.0000       4.375690       119.0686 
 1957   0.0000       4.377652       119.1220 
 1958   0.0000       4.381418       119.2244 
 1959   0.0000       4.384348       119.3042 
 1960   0.0000       4.390926       119.4832 
 1961   0.0000       4.393670       119.5578 
 1962   0.0000       4.396227       119.6274 
 1963   0.0000       4.398730       119.6955 
 1964   0.0000       4.401722       119.7770 
 1965   0.0000       4.405779       119.8874 
 1966   0.0000       4.408429       119.9595 
 1967   0.0000       4.413575       120.0995 
 1968   0.0000       4.417848       120.2158 
 1969   0.0000       4.425636       120.4277 
 1970   0.0000       4.428948       120.5178 
 1971   0.0000       4.432066       120.6026 
 1972   0.0000       4.436320       120.7184 
 1973   0.0000       4.438455       120.7765 
 1974   0.0000       4.440080       120.8207 
 1975   0.0000       4.445785       120.9759 
 1976   0.0000       4.454542       121.2142 
 1977   0.0000       4.461770       121.4109 
 1978   0.0000       4.465564       121.5142 
 1979   0.0000       4.467626       121.5703 
 1980   0.0000       4.475707       121.7902 
 1981   0.0000       4.481454       121.9466 
 1982   0.0000       4.482931       121.9867 
 1983   0.0000       4.488876       122.1485 
 1984   0.0000       4.494982       122.3147 
 1985   0.0000       4.497466       122.3823 
 1986   0.0000       4.503999       122.5600 
 1987   0.0000       4.515209       122.8651 
 1988   0.0000       4.519479       122.9813 
 1989   0.0000       4.521417       123.0340 
 1990   0.0000       4.533255       123.3561 
 1991   0.0000       4.538645       123.5028 
 1992   0.0000       4.544091       123.6510 
 1993   0.0000       4.550013       123.8121 
 1994   0.0000       4.550880       123.8357 
 1995   0.0000       4.555332       123.9569 
 1996   0.0000       4.559997       124.0838 
 1997   0.0000       4.562525       124.1526 
 1998   0.0000       4.569528       124.3432 
 1999   0.0000       4.578959       124.5998 
 2000   0.0000       4.579601       124.6173 
 2001   0.0000       4.584752       124.7574 
 2002   0.0000       4.587794       124.8402 
 2003   0.0000       4.595236       125.0427 
 2004   0.0000       4.595646       125.0539 
 2005   0.0000       4.599582       125.1610 
 2006   0.0000       4.606849       125.3587 
 2007   0.0000       4.607462       125.3754 
 2008   0.0000       4.611316       125.4803 
 2009   0.0000       4.614686       125.5720 
 2010   0.0000       4.622490       125.7843 
 2011   0.0000       4.625811       125.8747 
 2012   0.0000       4.632145       126.0471 
 2013   0.0000       4.636975       126.1785 
 2014   0.0000       4.637236       126.1856 
 2015   0.0000       4.641728       126.3078 
 2016   0.0000       4.646866       126.4476 
 2017   0.0000       4.649244       126.5124 
 2018   0.0000       4.653237       126.6210 
 2019   0.0000       4.655165       126.6735 
 2020   0.0000       4.656763       126.7170 
 2021   0.0000       4.662780       126.8807 
 2022   0.0000       4.665001       126.9411 
 2023   0.0000       4.669954       127.0759 
 2024   0.0000       4.671374       127.1145 
 2025   0.0000       4.677188       127.2727 
 2026   0.0000       4.677670       127.2859 
 2027   0.0000       4.681340       127.3857 
 2028   0.0000       4.686347       127.5220 
 2029   0.0000       4.688906       127.5916 
 2030   0.0000       4.692059       127.6774 
 2031   0.0000       4.700443       127.9056 
 2032   0.0000       4.703773       127.9962 
 2033   0.0000       4.707104       128.0868 
 2034   0.0000       4.708389       128.1218 
 2035   0.0000       4.709948       128.1642 
 2036   0.0000       4.711985       128.2196 
 2037   0.0000       4.717348       128.3656 
 2038   0.0000       4.723145       128.5233 
 2039   0.0000       4.723796       128.5410 
 2040   0.0000       4.725852       128.5970 
 2041   0.0000       4.730756       128.7304 
 2042   0.0000       4.731368       128.7471 
 2043   0.0000       4.735023       128.8465 
 2044   0.0000       4.736174       128.8778 
 2045   0.0000       4.737704       128.9195 
 2046   0.0000       4.739017       128.9552 
 2047   0.0000       4.742590       129.0524 
 2048   0.0000       4.745061       129.1197 
 2049   0.0000       4.748034       129.2006 
 2050   0.0000       4.755350       129.3996 
 2051   0.0000       4.756670       129.4356 
 2052   0.0000       4.760540       129.5409 
 2053   0.0000       4.761527       129.5677 
 2054   0.0000       4.762439       129.5926 
 2055   0.0000       4.766471       129.7023 
 2056   0.0000       4.768763       129.7646 
 2057   0.0000       4.769565       129.7865 
 2058   0.0000       4.770903       129.8229 
 2059   0.0000       4.775855       129.9576 
 2060   0.0000       4.780577       130.0861 
 2061   0.0000       4.782178       130.1297 
 2062   0.0000       4.783699       130.1711 
 2063   0.0000       4.787102       130.2637 
 2064   0.0000       4.790857       130.3659 
 2065   0.0000       4.794027       130.4521 
 2066   0.0000       4.796399       130.5167 
 2067   0.0000       4.796685       130.5244 
 2068   0.0000       4.799734       130.6074 
 2069   0.0000       4.803772       130.7173 
 2070   0.0000       4.804198       130.7289 
 2071   0.0000       4.807471       130.8179 
 2072   0.0000       4.808413       130.8436 
 2073   0.0000       4.810444       130.8988 
 2074   0.0000       4.815057       131.0244 
 2075   0.0000       4.816527       131.0644 
 2076   0.0000       4.817730       131.0971 
 2077   0.0000       4.818997       131.1316 
 2078   0.0000       4.822890       131.2375 
 2079   0.0000       4.823764       131.2613 
 2080   0.0000       4.824786       131.2891 
 2081   0.0000       4.826133       131.3257 
 2082   0.0000       4.832164       131.4899 
 2083   0.0000       4.834933       131.5652 
 2084   0.0000       4.837657       131.6393 
 2085   0.0000       4.839387       131.6864 
 2086   0.0000       4.840021       131.7037 
 2087   0.0000       4.843583       131.8006 
 2088   0.0000       4.846719       131.8859 
 2089   0.0000       4.849682       131.9666 
 2090   0.0000       4.850715       131.9947 
 2091   0.0000       4.853123       132.0602 
 2092   0.0000       4.854386       132.0945 
 2093   0.0000       4.859702       132.2392 
 2094   0.0000       4.860347       132.2568 
 2095   0.0000       4.863897       132.3534 
 2096   0.0000       4.870001       132.5195 
 2097   0.0000       4.871841       132.5695 
 2098   0.0000       4.875515       132.6695 
 2099   0.0000       4.877233       132.7163 
 2100   0.0000       4.879316       132.7729 
 2101   0.0000       4.882742       132.8662 
 2102   0.0000       4.886562       132.9701 
 2103   0.0000       4.889188       133.0416 
 2104   0.0000       4.893511       133.1592 
 2105   0.0000       4.894705       133.1917 
 2106   0.0000       4.899553       133.3236 
 2107   0.0000       4.901886       133.3871 
 2108   0.0000       4.903636       133.4347 
 2109   0.0000       4.904236       133.4511 
 2110   0.0000       4.905236       133.4782 
 2111   0.0000       4.908237       133.5599 
 2112   0.0000       4.914523       133.7310 
 2113   0.0000       4.917384       133.8088 
 2114   0.0000       4.919508       133.8666 
 2115   0.0000       4.920228       133.8862 
 2116   0.0000       4.924089       133.9913 
 2117   0.0000       4.930736       134.1721 
 2118   0.0000       4.932205       134.2121 
 2119   0.0000       4.936208       134.3210 
 2120   0.0000       4.938152       134.3739 
 2121   0.0000       4.945735       134.5803 
 2122   0.0000       4.948872       134.6657 
 2123   0.0000       4.950087       134.6987 
 2124   0.0000       4.954807       134.8272 
 2125   0.0000       4.957856       134.9101 
 2126   0.0000       4.960428       134.9801 
 2127   0.0000       4.962650       135.0406 
 2128   0.0000       4.965416       135.1158 
 2129   0.0000       4.970216       135.2464 
 2130   0.0000       4.975587       135.3926 
 2131   0.0000       4.981918       135.5649 
 2132   0.0000       4.985661       135.6667 
 2133   0.0000       4.989822       135.7799 
 2134   0.0000       4.992256       135.8462 
 2135   0.0000       4.996796       135.9697 
 2136   0.0000       4.999331       136.0387 
 2137   0.0000       5.002358       136.1211 
 2138   0.0000       5.006153       136.2243 
 2139   0.0000       5.009236       136.3082 
 2140   0.0000       5.014717       136.4574 
 2141   0.0000       5.018184       136.5517 
 2142   0.0000       5.019009       136.5742 
 2143   0.0000       5.021649       136.6460 
 2144   0.0000       5.022973       136.6821 
 2145   0.0000       5.027198       136.7970 
 2146   0.0000       5.031509       136.9143 
 2147   0.0000       5.034764       137.0029 
 2148   0.0000       5.037979       137.0904 
 2149   0.0000       5.040197       137.1507 
 2150   0.0000       5.043007       137.2272 
 2151   0.0000       5.044430       137.2659 
 2152   0.0000       5.050632       137.4347 
 2153   0.0000       5.054554       137.5414 
 2154   0.0000       5.055552       137.5686 
 2155   0.0000       5.058979       137.6618 
 2156   0.0000       5.062140       137.7478 
 2157   0.0000       5.066532       137.8673 
 2158   0.0000       5.073865       138.0669 
 2159   0.0000       5.076362       138.1348 
 2160   0.0000       5.079723       138.2263 
 2161   0.0000       5.082321       138.2970 
 2162   0.0000       5.086703       138.4162 
 2163   0.0000       5.087918       138.4493 
 2164   0.0000       5.091501       138.5468 
 2165   0.0000       5.095901       138.6665 
 2166   0.0000       5.102285       138.8402 
 2167   0.0000       5.105550       138.9291 
 2168   0.0000       5.108284       139.0035 
 2169   0.0000       5.114082       139.1612 
 2170   0.0000       5.114892       139.1833 
 2171   0.0000       5.120995       139.3494 
 2172   0.0000       5.126821       139.5079 
 2173   0.0000       5.134242       139.7098 
 2174   0.0000       5.140921       139.8916 
 2175   0.0000       5.144580       139.9911 
 2176   0.0000       5.149415       140.1227 
 2177   0.0000       5.154541       140.2622 
 2178   0.0000       5.159232       140.3898 
 2179   0.0000       5.160609       140.4273 
 2180   0.0000       5.163923       140.5175 
 2181   0.0000       5.168027       140.6292 
 2182   0.0000       5.173817       140.7867 
 2183   0.0000       5.179326       140.9366 
 2184   0.0000       5.182524       141.0236 
 2185   0.0000       5.186309       141.1266 
 2186   0.0000       5.194892       141.3602 
 2187   0.0000       5.197707       141.4368 
 2188   0.0000       5.202302       141.5618 
 2189   0.0000       5.204665       141.6261 
 2190   0.0000       5.208017       141.7173 
 2191   0.0000       5.212589       141.8418 
 2192   0.0000       5.227017       142.2344 
 2193   0.0000       5.231286       142.3505 
 2194   0.0000       5.233960       142.4233 
 2195   0.0000       5.239453       142.5728 
 2196   0.0000       5.243899       142.6937 
 2197   0.0000       5.247619       142.7950 
 2198   0.0000       5.252448       142.9264 
 2199   0.0000       5.257594       143.0664 
 2200   0.0000       5.264018       143.2412 
 2201   0.0000       5.271540       143.4459 
 2202   0.0000       5.272356       143.4681 
 2203   0.0000       5.275386       143.5506 
 2204   0.0000       5.280388       143.6867 
 2205   0.0000       5.285086       143.8145 
 2206   0.0000       5.292370       144.0127 
 2207   0.0000       5.296611       144.1281 
 2208   0.0000       5.301670       144.2658 
 2209   0.0000       5.306100       144.3863 
 2210   0.0000       5.312246       144.5536 
 2211   0.0000       5.314739       144.6214 
 2212   0.0000       5.316480       144.6688 
 2213   0.0000       5.320344       144.7739 
 2214   0.0000       5.326995       144.9549 
 2215   0.0000       5.337795       145.2488 
 2216   0.0000       5.341303       145.3442 
 2217   0.0000       5.343179       145.3953 
 2218   0.0000       5.353897       145.6869 
 2219   0.0000       5.357063       145.7731 
 2220   0.0000       5.359825       145.8482 
 2221   0.0000       5.367270       146.0508 
 2222   0.0000       5.372044       146.1808 
 2223   0.0000       5.376777       146.3095 
 2224   0.0000       5.380502       146.4109 
 2225   0.0000       5.391667       146.7147 
 2226   0.0000       5.395540       146.8201 
 2227   0.0000       5.400771       146.9625 
 2228   0.0000       5.402972       147.0223 
 2229   0.0000       5.404340       147.0596 
 2230   0.0000       5.419138       147.4622 
 2231   0.0000       5.422276       147.5476 
 2232   0.0000       5.433862       147.8629 
 2233   0.0000       5.444077       148.1409 
 2234   0.0000       5.447470       148.2332 
 2235   0.0000       5.456436       148.4772 
 2236   0.0000       5.464829       148.7055 
 2237   0.0000       5.484583       149.2431 
 2238   0.0000       5.488927       149.3613 
 2239   0.0000       5.505091       149.8011 
 2240   0.0000       5.524780       150.3369 
 2241   0.0000       5.535823       150.6374 
 2242   0.0000       5.537234       150.6758 
 2243   0.0000       5.556032       151.1873 
 2244   0.0000       5.566289       151.4664 
 2245   0.0000       5.576672       151.7490 
 2246   0.0000       5.586796       152.0244 
 2247   0.0000       5.594029       152.2213 
 2248   0.0000       5.596792       152.2965 
 2249   0.0000       5.601604       152.4274 
 2250   0.0000       5.610123       152.6592 
 2251   0.0000       5.622402       152.9933 
 2252   0.0000       5.630218       153.2060 
 2253   0.0000       5.631913       153.2521 
 2254   0.0000       5.634420       153.3204 
 2255   0.0000       5.666015       154.1801 
 2256   0.0000       5.670390       154.2991 
 2257   0.0000       5.677235       154.4854 
 2258   0.0000       5.684668       154.6877 
 2259   0.0000       5.694636       154.9589 
 2260   0.0000       5.709059       155.3514 
 2261   0.0000       5.717100       155.5702 
 2262   0.0000       5.719197       155.6273 
 2263   0.0000       5.723745       155.7510 
 2264   0.0000       5.738297       156.1470 
 2265   0.0000       5.758657       156.7010 
 2266   0.0000       5.767595       156.9442 
 2267   0.0000       5.772024       157.0648 
 2268   0.0000       5.790421       157.5654 
 2269   0.0000       5.803444       157.9197 
 2270   0.0000       5.812034       158.1535 
 2271   0.0000       5.818280       158.3234 
 2272   0.0000       5.827409       158.5719 
 2273   0.0000       5.831138       158.6733 
 2274   0.0000       5.832457       158.7092 
 2275   0.0000       5.846484       159.0909 
 2276   0.0000       5.852761       159.2617 
 2277   0.0000       5.859975       159.4580 
 2278   0.0000       5.862447       159.5253 
 2279   0.0000       5.868345       159.6858 
 2280   0.0000       5.880536       160.0175 
 2281   0.0000       5.886296       160.1743 
 2282   0.0000       5.894520       160.3980 
 2283   0.0000       5.895600       160.4274 
 2284   0.0000       5.907032       160.7385 
 2285   0.0000       5.911073       160.8485 
 2286   0.0000       5.919402       161.0751 
 2287   0.0000       5.922092       161.1483 
 2288   0.0000       5.937645       161.5715 
 2289   0.0000       5.948094       161.8559 
 2290   0.0000       5.952391       161.9728 
 2291   0.0000       5.969254       162.4317 
 2292   0.0000       5.978833       162.6923 
 2293   0.0000       5.984359       162.8427 
 2294   0.0000       5.987426       162.9262 
 2295   0.0000       5.989987       162.9958 
 2296   0.0000       5.994856       163.1283 
 2297   0.0000       6.005535       163.4189 
 2298   0.0000       6.008927       163.5112 
 2299   0.0000       6.017783       163.7522 
 2300   0.0000       6.021740       163.8599 
 2301   0.0000       6.025258       163.9556 
 2302   0.0000       6.029612       164.0741 
 2303   0.0000       6.031460       164.1244 
 2304   0.0000       6.037093       164.2777 
 2305   0.0000       6.040422       164.3683 
 2306   0.0000       6.043493       164.4518 
 2307   0.0000       6.044773       164.4866 
 2308   0.0000       6.045675       164.5112 
 2309   0.0000       6.049494       164.6151 
 2310   0.0000       6.051560       164.6713 
 2311   0.0000       6.054019       164.7382 
 2312   0.0000       6.056193       164.7974 
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 2315   0.0000       6.063881       165.0066 
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 2318   0.0000       6.075586       165.3251 
 2319   0.0000       6.076941       165.3620 
 2320   0.0000       6.081194       165.4777 
 2321   0.0000       6.087124       165.6391 
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 2323   0.0000       6.093704       165.8181 
 2324   0.0000       6.102850       166.0670 
 2325   0.0000       6.103922       166.0962 
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 2327   0.0000       6.113068       166.3450 
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 2330   0.0000       6.125095       166.6723 
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 2341   0.0000       6.191288       168.4735 
 2342   0.0000       6.194577       168.5630 
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 2345   0.0000       6.203934       168.8176 
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 2405   0.0000       6.530453       177.7027 
 2406   0.0000       6.534622       177.8161 
 2407   0.0000       6.536000       177.8536 
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 2416   0.0000       6.568930       178.7497 
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 2423   0.0000       6.588075       179.2706 
 2424   0.0000       6.591303       179.3585 
 2425   0.0000       6.594828       179.4544 
 2426   0.0000       6.595262       179.4662 
 2427   0.0000       6.601288       179.6302 
 2428   0.0000       6.604413       179.7152 
 2429   0.0000       6.606012       179.7587 
 2430   0.0000       6.606953       179.7843 
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 2433   0.0000       6.615127       180.0068 
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 2435   0.0000       6.621957       180.1926 
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 2439   0.0000       6.629582       180.4001 
 2440   0.0000       6.629754       180.4048 
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 2445   0.0000       6.640584       180.6995 
 2446   0.0000       6.641874       180.7346 
 2447   0.0000       6.645803       180.8415 
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 2449   0.0000       6.648495       180.9147 
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 2452   0.0000       6.655763       181.1125 
 2453   0.0000       6.657032       181.1470 
 2454   0.0000       6.660567       181.2432 
 2455   0.0000       6.661176       181.2598 
 2456   0.0000       6.662963       181.3084 
 2457   0.0000       6.665525       181.3782 
 2458   0.0000       6.667189       181.4234 
 2459   0.0000       6.670859       181.5233 
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 2745   0.0000       8.525277       231.9846 
 2746   0.0000      12.487467       339.8012 
 2747   0.0000      12.586709       342.5018 
 2748   0.0000      12.872658       350.2828 
 2749   0.0000      12.932328       351.9065 
 2750   0.0000      12.983595       353.3016 
 2751   0.0000      13.151788       357.8784 
 2752   0.0000      13.384382       364.2076 
 2753   0.0000      13.433728       365.5503 
 2754   0.0000      13.448325       365.9475 
 2755   0.0000      13.645480       371.3124 
 2756   0.0000      13.686950       372.4409 
 2757   0.0000      13.758808       374.3962 
 2758   0.0000      13.797698       375.4544 
 2759   0.0000      13.908951       378.4818 
 2760   0.0000      13.920166       378.7870 
 2761   0.0000      14.002494       381.0272 
 2762   0.0000      14.021367       381.5408 
 2763   0.0000      14.125902       384.3853 
 2764   0.0000      14.204890       386.5347 
 2765   0.0000      14.235505       387.3678 
 2766   0.0000      14.280144       388.5825 
 2767   0.0000      14.339562       390.1993 
 2768   0.0000      14.364299       390.8725 
 2769   0.0000      14.504222       394.6800 
 2770   0.0000      14.616950       397.7474 
 2771   0.0000      14.685461       399.6117 
 2772   0.0000      14.836206       403.7137 
 2773   0.0000      14.917089       405.9146 
 2774   0.0000      14.938804       406.5055 
 2775   0.0000      15.038858       409.2281 
 2776   0.0000      15.100354       410.9015 
 2777   0.0000      15.210578       413.9009 
 2778   0.0000      15.356218       417.8639 
 2779   0.0000      15.683551       426.7711 
 2780   0.0000      15.899921       432.6588 
 2781   0.0000      16.452780       447.7029 
 2782   0.0000      17.020731       463.1576 
 2783   0.0000      17.722541       482.2549 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.550002
   1 H :    0.228429
   2 H :    0.216301
   3 C :   -0.092906
   4 H :    0.161757
   5 H :    0.146655
   6 C :   -0.124213
   7 H :    0.191597
   8 H :    0.216714
   9 C :   -0.367101
  10 H :    0.209616
  11 H :    0.197470
  12 O :   -0.526743
  13 H :    0.288462
  14 O :   -0.379291
  15 H :    0.216978
  16 O :   -0.608519
  17 H :    0.276722
  18 H :    0.267591
  19 O :   -0.681957
  20 H :    0.318266
  21 H :    0.302668
  22 O :   -0.519804
  23 H :    0.205542
  24 H :    0.320144
  25 O :   -0.536779
  26 H :    0.254085
  27 H :    0.262932
  28 O :   -0.563427
  29 H :    0.239249
  30 H :    0.287006
  31 O :   -0.464827
  32 H :    0.172597
  33 H :    0.281812
  34 O :   -0.666376
  35 H :    0.333669
  36 H :    0.337976
  37 O :   -0.563801
  38 H :    0.299771
  39 H :    0.293561
  40 O :   -0.487907
  41 H :    0.267716
  42 H :    0.300965
  43 O :   -0.705584
  44 H :    0.365614
  45 H :    0.325047
  46 O :   -0.461413
  47 H :    0.257937
  48 H :    0.264050
  49 O :   -0.591520
  50 H :    0.345213
  51 H :    0.260585
  52 O :   -0.550812
  53 H :    0.368118
  54 H :    0.191339
  55 O :   -0.460978
  56 H :    0.202969
  57 H :    0.262509
  58 O :   -0.532681
  59 H :    0.229739
  60 H :    0.298615
  61 O :   -0.636875
  62 H :    0.372830
  63 H :    0.308087
  64 O :   -0.612529
  65 H :    0.342530
  66 H :    0.277307
  67 O :   -0.561664
  68 H :    0.303158
  69 H :    0.301435
  70 O :   -0.635080
  71 H :    0.258888
  72 H :    0.358337
  73 O :   -0.514476
  74 H :    0.292857
  75 H :    0.223543
  76 O :   -0.525088
  77 H :    0.271757
  78 H :    0.258607
  79 O :   -0.512602
  80 H :    0.245181
  81 H :    0.271424
  82 O :   -0.524006
  83 H :    0.245881
  84 H :    0.287475
  85 O :   -0.504640
  86 H :    0.247940
  87 H :    0.245734
  88 O :   -0.638544
  89 H :    0.253271
  90 H :    0.347003
  91 O :   -0.526105
  92 H :    0.349926
  93 H :    0.216988
  94 O :   -0.614385
  95 H :    0.288597
  96 H :    0.273510
  97 O :   -0.579806
  98 H :    0.295642
  99 H :    0.257489
 100 O :   -0.432855
 101 H :    0.187330
 102 H :    0.248233
 103 O :   -0.566924
 104 H :    0.296126
 105 H :    0.222789
 106 O :   -0.609925
 107 H :    0.325705
 108 H :    0.272934
 109 O :   -0.588440
 110 H :    0.304227
 111 H :    0.299853
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.623338
   1 H :    0.102959
   2 H :    0.165989
   3 C :   -0.328948
   4 H :    0.176817
   5 H :    0.176902
   6 C :   -0.424290
   7 H :    0.121885
   8 H :    0.205828
   9 C :   -0.662049
  10 H :    0.174571
  11 H :    0.106460
  12 O :    0.265552
  13 H :   -0.007818
  14 O :    0.266695
  15 H :    0.004304
  16 O :    0.281379
  17 H :   -0.091422
  18 H :   -0.179944
  19 O :    0.191529
  20 H :   -0.141294
  21 H :   -0.104771
  22 O :    0.309817
  23 H :   -0.187252
  24 H :   -0.126580
  25 O :    0.302770
  26 H :   -0.118003
  27 H :   -0.192465
  28 O :    0.278935
  29 H :   -0.160056
  30 H :   -0.130284
  31 O :    0.262398
  32 H :   -0.142605
  33 H :   -0.088343
  34 O :    0.133499
  35 H :   -0.058322
  36 H :   -0.047843
  37 O :    0.239734
  38 H :   -0.037224
  39 H :   -0.106261
  40 O :    0.392123
  41 H :   -0.175981
  42 H :   -0.073895
  43 O :    0.144305
  44 H :   -0.107443
  45 H :   -0.092283
  46 O :    0.333996
  47 H :   -0.091226
  48 H :   -0.134145
  49 O :    0.148427
  50 H :   -0.098345
  51 H :   -0.069606
  52 O :    0.219276
  53 H :   -0.003142
  54 H :   -0.193153
  55 O :    0.279805
  56 H :   -0.153123
  57 H :   -0.123176
  58 O :    0.232818
  59 H :   -0.150968
  60 H :   -0.098831
  61 O :    0.150721
  62 H :   -0.025430
  63 H :   -0.067695
  64 O :    0.175152
  65 H :   -0.049692
  66 H :   -0.096551
  67 O :    0.283238
  68 H :   -0.069976
  69 H :   -0.113329
  70 O :    0.143865
  71 H :   -0.196789
  72 H :   -0.022344
  73 O :    0.303876
  74 H :   -0.123834
  75 H :   -0.161673
  76 O :    0.247213
  77 H :   -0.114855
  78 H :   -0.111403
  79 O :    0.280638
  80 H :   -0.057339
  81 H :   -0.191884
  82 O :    0.236384
  83 H :   -0.097889
  84 H :   -0.083556
  85 O :    0.237916
  86 H :   -0.084351
  87 H :   -0.141384
  88 O :    0.188571
  89 H :   -0.135776
  90 H :   -0.137285
  91 O :    0.208861
  92 H :   -0.054823
  93 H :   -0.100392
  94 O :    0.136721
  95 H :   -0.118135
  96 H :   -0.135519
  97 O :    0.245839
  98 H :   -0.214115
  99 H :   -0.120633
 100 O :    0.291233
 101 H :   -0.104574
 102 H :   -0.133582
 103 O :    0.190103
 104 H :   -0.124233
 105 H :   -0.195773
 106 O :    0.182469
 107 H :   -0.106536
 108 H :   -0.056831
 109 O :    0.168884
 110 H :   -0.027282
 111 H :   -0.090567
 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
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 142 Q :    0.664500
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 195 Q :   -1.329000
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 207 Q :   -1.329000
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 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
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 223 Q :    0.664500
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 239 Q :    0.664500
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 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
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 438 Q :   -1.329000
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 440 Q :    0.664500
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 443 Q :    0.664500
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 445 Q :    0.664500
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 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
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 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
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 509 Q :    0.664500
 510 Q :   -1.329000
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 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.582296  s :     2.582296
      pz      :     0.870267  p :     2.531943
      px      :     0.859462
      py      :     0.802213
      dz2     :     0.193676  d :     1.033367
      dxz     :     0.250898
      dyz     :     0.208907
      dx2y2   :     0.122691
      dxy     :     0.257196
      f0      :     0.056826  f :     0.475733
      f+1     :     0.067764
      f-1     :     0.085221
      f+2     :     0.081842
      f-2     :     0.075803
      f+3     :     0.043149
      f-3     :     0.065127
  1 H s       :     0.694219  s :     0.694219
      pz      :     0.060911  p :     0.170133
      px      :     0.061561
      py      :     0.047660
      dz2     :     0.006945  d :     0.032689
      dxz     :     0.008646
      dyz     :     0.005791
      dx2y2   :     0.005078
      dxy     :     0.006229
  2 H s       :     0.668239  s :     0.668239
      pz      :     0.036891  p :     0.138740
      px      :     0.051542
      py      :     0.050307
      dz2     :     0.003197  d :     0.027032
      dxz     :     0.005156
      dyz     :     0.004298
      dx2y2   :     0.006303
      dxy     :     0.008079
  3 C s       :     2.582020  s :     2.582020
      pz      :     0.875086  p :     2.603138
      px      :     0.866444
      py      :     0.861608
      dz2     :     0.185280  d :     0.809940
      dxz     :     0.181972
      dyz     :     0.158876
      dx2y2   :     0.081702
      dxy     :     0.202110
      f0      :     0.063650  f :     0.333849
      f+1     :     0.055278
      f-1     :     0.042953
      f+2     :     0.055219
      f-2     :     0.054541
      f+3     :     0.043197
      f-3     :     0.019011
  4 H s       :     0.656769  s :     0.656769
      pz      :     0.035727  p :     0.140700
      px      :     0.046629
      py      :     0.058345
      dz2     :     0.002846  d :     0.025714
      dxz     :     0.003725
      dyz     :     0.005281
      dx2y2   :     0.006612
      dxy     :     0.007250
  5 H s       :     0.646465  s :     0.646465
      pz      :     0.047280  p :     0.149017
      px      :     0.045904
      py      :     0.055833
      dz2     :     0.004413  d :     0.027616
      dxz     :     0.004110
      dyz     :     0.006236
      dx2y2   :     0.005887
      dxy     :     0.006970
  6 C s       :     2.552933  s :     2.552933
      pz      :     0.890694  p :     2.599926
      px      :     0.840394
      py      :     0.868838
      dz2     :     0.252784  d :     0.895067
      dxz     :     0.193916
      dyz     :     0.178116
      dx2y2   :     0.133665
      dxy     :     0.136586
      f0      :     0.060874  f :     0.376364
      f+1     :     0.084926
      f-1     :     0.092415
      f+2     :     0.052858
      f-2     :     0.036828
      f+3     :     0.018433
      f-3     :     0.030030
  7 H s       :     0.653299  s :     0.653299
      pz      :     0.050868  p :     0.186248
      px      :     0.057071
      py      :     0.078308
      dz2     :     0.004690  d :     0.038568
      dxz     :     0.001867
      dyz     :     0.010873
      dx2y2   :     0.009020
      dxy     :     0.012118
  8 H s       :     0.628045  s :     0.628045
      pz      :     0.033911  p :     0.138892
      px      :     0.060178
      py      :     0.044804
      dz2     :     0.002927  d :     0.027234
      dxz     :     0.006841
      dyz     :     0.001500
      dx2y2   :     0.008943
      dxy     :     0.007023
  9 C s       :     2.558764  s :     2.558764
      pz      :     0.869661  p :     2.524032
      px      :     0.835671
      py      :     0.818699
      dz2     :     0.271925  d :     1.076714
      dxz     :     0.224034
      dyz     :     0.200610
      dx2y2   :     0.241587
      dxy     :     0.138559
      f0      :     0.059292  f :     0.502539
      f+1     :     0.101230
      f-1     :     0.096353
      f+2     :     0.064605
      f-2     :     0.072710
      f+3     :     0.049560
      f-3     :     0.058790
 10 H s       :     0.656627  s :     0.656627
      pz      :     0.042347  p :     0.141405
      px      :     0.031763
      py      :     0.067295
      dz2     :     0.004028  d :     0.027397
      dxz     :     0.000469
      dyz     :     0.008229
      dx2y2   :     0.007329
      dxy     :     0.007342
 11 H s       :     0.683770  s :     0.683770
      pz      :     0.048922  p :     0.174049
      px      :     0.077227
      py      :     0.047901
      dz2     :     0.005519  d :     0.035721
      dxz     :     0.009580
      dyz     :     0.001537
      dx2y2   :     0.009534
      dxy     :     0.009551
 12 O s       :     3.103769  s :     3.103769
      pz      :     1.495455  p :     4.175721
      px      :     1.451072
      py      :     1.229195
      dz2     :     0.092219  d :     0.369487
      dxz     :     0.048760
      dyz     :     0.045896
      dx2y2   :     0.124456
      dxy     :     0.058156
      f0      :     0.006043  f :     0.085471
      f+1     :     0.014571
      f-1     :     0.012388
      f+2     :     0.010760
      f-2     :     0.010881
      f+3     :     0.018927
      f-3     :     0.011901
 13 H s       :     0.536695  s :     0.536695
      pz      :     0.088964  p :     0.383989
      px      :     0.099094
      py      :     0.195930
      dz2     :     0.009432  d :     0.087134
      dxz     :     0.002594
      dyz     :     0.025974
      dx2y2   :     0.022248
      dxy     :     0.026886
 14 O s       :     3.134010  s :     3.134010
      pz      :     1.486905  p :     4.211483
      px      :     1.452506
      py      :     1.272072
      dz2     :     0.060026  d :     0.314753
      dxz     :     0.047612
      dyz     :     0.057883
      dx2y2   :     0.066591
      dxy     :     0.082642
      f0      :     0.003500  f :     0.073059
      f+1     :     0.010560
      f-1     :     0.012495
      f+2     :     0.011953
      f-2     :     0.009865
      f+3     :     0.011448
      f-3     :     0.013238
 15 H s       :     0.567269  s :     0.567269
      pz      :     0.085518  p :     0.335894
      px      :     0.118890
      py      :     0.131486
      dz2     :     0.009039  d :     0.092533
      dxz     :     0.009991
      dyz     :     0.020239
      dx2y2   :     0.026380
      dxy     :     0.026884
 16 O s       :     3.174231  s :     3.174231
      pz      :     1.529600  p :     4.406992
      px      :     1.444224
      py      :     1.433169
      dz2     :     0.017145  d :     0.117362
      dxz     :     0.015465
      dyz     :     0.028340
      dx2y2   :     0.028973
      dxy     :     0.027438
      f0      :     0.001782  f :     0.020036
      f+1     :     0.001827
      f-1     :     0.002582
      f+2     :     0.003977
      f-2     :     0.001830
      f+3     :     0.003715
      f-3     :     0.004324
 17 H s       :     0.600158  s :     0.600158
      pz      :     0.106768  p :     0.400433
      px      :     0.197791
      py      :     0.095874
      dz2     :     0.011377  d :     0.090831
      dxz     :     0.024641
      dyz     :     0.005411
      dx2y2   :     0.026859
      dxy     :     0.022542
 18 H s       :     0.622874  s :     0.622874
      pz      :     0.146280  p :     0.447346
      px      :     0.107558
      py      :     0.193508
      dz2     :     0.025468  d :     0.109723
      dxz     :     0.011921
      dyz     :     0.026480
      dx2y2   :     0.020183
      dxy     :     0.025670
 19 O s       :     3.216968  s :     3.216968
      pz      :     1.437190  p :     4.451133
      px      :     1.509276
      py      :     1.504667
      dz2     :     0.009978  d :     0.120087
      dxz     :     0.043708
      dyz     :     0.035559
      dx2y2   :     0.010562
      dxy     :     0.020281
      f0      :     0.002445  f :     0.020283
      f+1     :     0.001951
      f-1     :     0.001980
      f+2     :     0.003520
      f-2     :     0.006191
      f+3     :     0.001429
      f-3     :     0.002766
 20 H s       :     0.601765  s :     0.601765
      pz      :     0.158289  p :     0.444083
      px      :     0.152277
      py      :     0.133517
      dz2     :     0.022871  d :     0.095446
      dxz     :     0.020526
      dyz     :     0.016836
      dx2y2   :     0.017456
      dxy     :     0.017758
 21 H s       :     0.587023  s :     0.587023
      pz      :     0.155594  p :     0.428620
      px      :     0.168731
      py      :     0.104295
      dz2     :     0.020450  d :     0.089128
      dxz     :     0.021212
      dyz     :     0.011568
      dx2y2   :     0.017951
      dxy     :     0.017948
 22 O s       :     3.153850  s :     3.153850
      pz      :     1.455322  p :     4.409758
      px      :     1.464671
      py      :     1.489765
      dz2     :     0.018329  d :     0.107170
      dxz     :     0.029857
      dyz     :     0.022871
      dx2y2   :     0.002671
      dxy     :     0.033442
      f0      :     0.002975  f :     0.019405
      f+1     :     0.004194
      f-1     :     0.003556
      f+2     :     0.000276
      f-2     :     0.004406
      f+3     :     0.001973
      f-3     :     0.002026
 23 H s       :     0.638059  s :     0.638059
      pz      :     0.120006  p :     0.438235
      px      :     0.153570
      py      :     0.164658
      dz2     :     0.009902  d :     0.110958
      dxz     :     0.019277
      dyz     :     0.020034
      dx2y2   :     0.038745
      dxy     :     0.023000
 24 H s       :     0.604158  s :     0.604158
      pz      :     0.206597  p :     0.426666
      px      :     0.109465
      py      :     0.110605
      dz2     :     0.031000  d :     0.095755
      dxz     :     0.023624
      dyz     :     0.023014
      dx2y2   :     0.010265
      dxy     :     0.007852
 25 O s       :     3.153265  s :     3.153265
      pz      :     1.343511  p :     4.410398
      px      :     1.543938
      py      :     1.522949
      dz2     :     0.014879  d :     0.112989
      dxz     :     0.026429
      dyz     :     0.036367
      dx2y2   :     0.025091
      dxy     :     0.010223
      f0      :     0.001613  f :     0.020577
      f+1     :     0.003142
      f-1     :     0.003871
      f+2     :     0.005051
      f-2     :     0.003808
      f+3     :     0.001344
      f-3     :     0.001748
 26 H s       :     0.628600  s :     0.628600
      pz      :     0.125072  p :     0.388625
      px      :     0.107337
      py      :     0.156216
      dz2     :     0.026141  d :     0.100778
      dxz     :     0.019604
      dyz     :     0.024861
      dx2y2   :     0.015207
      dxy     :     0.014964
 27 H s       :     0.601764  s :     0.601764
      pz      :     0.180182  p :     0.483520
      px      :     0.173222
      py      :     0.130116
      dz2     :     0.027625  d :     0.107181
      dxz     :     0.024582
      dyz     :     0.023863
      dx2y2   :     0.016502
      dxy     :     0.014609
 28 O s       :     3.167967  s :     3.167967
      pz      :     1.428296  p :     4.429246
      px      :     1.443235
      py      :     1.557715
      dz2     :     0.041280  d :     0.103065
      dxz     :     0.014929
      dyz     :     0.015381
      dx2y2   :     0.005953
      dxy     :     0.025523
      f0      :     0.005353  f :     0.020787
      f+1     :     0.005777
      f-1     :     0.003431
      f+2     :     0.000513
      f-2     :     0.001165
      f+3     :     0.001231
      f-3     :     0.003317
 29 H s       :     0.622553  s :     0.622553
      pz      :     0.099412  p :     0.432753
      px      :     0.169138
      py      :     0.164203
      dz2     :     0.008010  d :     0.104751
      dxz     :     0.022089
      dyz     :     0.011680
      dx2y2   :     0.037298
      dxy     :     0.025673
 30 H s       :     0.612278  s :     0.612278
      pz      :     0.214807  p :     0.417222
      px      :     0.096792
      py      :     0.105623
      dz2     :     0.035745  d :     0.100784
      dxz     :     0.027519
      dyz     :     0.029636
      dx2y2   :     0.003731
      dxy     :     0.004153
 31 O s       :     3.177729  s :     3.177729
      pz      :     1.538605  p :     4.428778
      px      :     1.519794
      py      :     1.370380
      dz2     :     0.027571  d :     0.111979
      dxz     :     0.008859
      dyz     :     0.023961
      dx2y2   :     0.019504
      dxy     :     0.032085
      f0      :     0.002562  f :     0.019115
      f+1     :     0.001911
      f-1     :     0.002008
      f+2     :     0.004457
      f-2     :     0.002614
      f+3     :     0.000860
      f-3     :     0.004704
 32 H s       :     0.637276  s :     0.637276
      pz      :     0.141791  p :     0.399171
      px      :     0.105511
      py      :     0.151869
      dz2     :     0.023500  d :     0.106157
      dxz     :     0.009725
      dyz     :     0.029213
      dx2y2   :     0.018607
      dxy     :     0.025113
 33 H s       :     0.595478  s :     0.595478
      pz      :     0.097739  p :     0.402316
      px      :     0.180369
      py      :     0.124208
      dz2     :     0.009079  d :     0.090549
      dxz     :     0.017895
      dyz     :     0.012868
      dx2y2   :     0.029138
      dxy     :     0.021569
 34 O s       :     3.248642  s :     3.248642
      pz      :     1.572387  p :     4.533113
      px      :     1.658307
      py      :     1.302420
      dz2     :     0.004849  d :     0.068219
      dxz     :     0.006616
      dyz     :     0.031212
      dx2y2   :     0.013126
      dxy     :     0.012416
      f0      :     0.002415  f :     0.016527
      f+1     :     0.000385
      f-1     :     0.001711
      f+2     :     0.004269
      f-2     :     0.004525
      f+3     :     0.002653
      f-3     :     0.000569
 35 H s       :     0.611196  s :     0.611196
      pz      :     0.130496  p :     0.355684
      px      :     0.105186
      py      :     0.120002
      dz2     :     0.018408  d :     0.091442
      dxz     :     0.010040
      dyz     :     0.026265
      dx2y2   :     0.015209
      dxy     :     0.021519
 36 H s       :     0.610260  s :     0.610260
      pz      :     0.117955  p :     0.348569
      px      :     0.118783
      py      :     0.111831
      dz2     :     0.013836  d :     0.089013
      dxz     :     0.011056
      dyz     :     0.023081
      dx2y2   :     0.020504
      dxy     :     0.020536
 37 O s       :     3.199586  s :     3.199586
      pz      :     1.438643  p :     4.430880
      px      :     1.463385
      py      :     1.528852
      dz2     :     0.010831  d :     0.111807
      dxz     :     0.044616
      dyz     :     0.018446
      dx2y2   :     0.017334
      dxy     :     0.020580
      f0      :     0.002271  f :     0.017992
      f+1     :     0.003111
      f-1     :     0.001003
      f+2     :     0.003567
      f-2     :     0.003790
      f+3     :     0.002656
      f-3     :     0.001594
 38 H s       :     0.607485  s :     0.607485
      pz      :     0.123391  p :     0.340321
      px      :     0.121726
      py      :     0.095204
      dz2     :     0.023714  d :     0.089418
      dxz     :     0.021368
      dyz     :     0.016267
      dx2y2   :     0.013046
      dxy     :     0.015023
 39 H s       :     0.610658  s :     0.610658
      pz      :     0.109947  p :     0.400326
      px      :     0.115855
      py      :     0.174524
      dz2     :     0.017680  d :     0.095277
      dxz     :     0.010705
      dyz     :     0.021975
      dx2y2   :     0.022953
      dxy     :     0.021964
 40 O s       :     3.145367  s :     3.145367
      pz      :     1.449454  p :     4.339229
      px      :     1.531744
      py      :     1.358032
      dz2     :     0.032486  d :     0.101410
      dxz     :     0.017083
      dyz     :     0.020794
      dx2y2   :     0.005794
      dxy     :     0.025253
      f0      :     0.003341  f :     0.021872
      f+1     :     0.002528
      f-1     :     0.004767
      f+2     :     0.001803
      f-2     :     0.004530
      f+3     :     0.002968
      f-3     :     0.001935
 41 H s       :     0.627793  s :     0.627793
      pz      :     0.124666  p :     0.429177
      px      :     0.160588
      py      :     0.143923
      dz2     :     0.010427  d :     0.119012
      dxz     :     0.015376
      dyz     :     0.027012
      dx2y2   :     0.039883
      dxy     :     0.026314
 42 H s       :     0.595845  s :     0.595845
      pz      :     0.153610  p :     0.374249
      px      :     0.113986
      py      :     0.106653
      dz2     :     0.032973  d :     0.103801
      dxz     :     0.022306
      dyz     :     0.021927
      dx2y2   :     0.011896
      dxy     :     0.014699
 43 O s       :     3.229908  s :     3.229908
      pz      :     1.604668  p :     4.538902
      px      :     1.440855
      py      :     1.493378
      dz2     :     0.007317  d :     0.070916
      dxz     :     0.018142
      dyz     :     0.010044
      dx2y2   :     0.027482
      dxy     :     0.007931
      f0      :     0.001737  f :     0.015968
      f+1     :     0.000982
      f-1     :     0.001329
      f+2     :     0.003767
      f-2     :     0.000469
      f+3     :     0.004506
      f-3     :     0.003179
 44 H s       :     0.622988  s :     0.622988
      pz      :     0.112106  p :     0.383925
      px      :     0.093025
      py      :     0.178795
      dz2     :     0.012682  d :     0.100530
      dxz     :     0.004655
      dyz     :     0.029487
      dx2y2   :     0.028657
      dxy     :     0.025049
 45 H s       :     0.598544  s :     0.598544
      pz      :     0.128585  p :     0.407785
      px      :     0.198275
      py      :     0.080926
      dz2     :     0.015734  d :     0.085954
      dxz     :     0.024945
      dyz     :     0.005734
      dx2y2   :     0.019578
      dxy     :     0.019963
 46 O s       :     3.163727  s :     3.163727
      pz      :     1.463128  p :     4.395834
      px      :     1.650914
      py      :     1.281792
      dz2     :     0.012336  d :     0.085935
      dxz     :     0.016102
      dyz     :     0.038320
      dx2y2   :     0.016713
      dxy     :     0.002464
      f0      :     0.002655  f :     0.020508
      f+1     :     0.002409
      f-1     :     0.005860
      f+2     :     0.006181
      f-2     :     0.000790
      f+3     :     0.001140
      f-3     :     0.001474
 47 H s       :     0.620253  s :     0.620253
      pz      :     0.148650  p :     0.370569
      px      :     0.115220
      py      :     0.106700
      dz2     :     0.026070  d :     0.100404
      dxz     :     0.018743
      dyz     :     0.025053
      dx2y2   :     0.012865
      dxy     :     0.017672
 48 H s       :     0.633010  s :     0.633010
      pz      :     0.128844  p :     0.393787
      px      :     0.123218
      py      :     0.141725
      dz2     :     0.015426  d :     0.107347
      dxz     :     0.008710
      dyz     :     0.032028
      dx2y2   :     0.019658
      dxy     :     0.031525
 49 O s       :     3.251991  s :     3.251991
      pz      :     1.365681  p :     4.499192
      px      :     1.553877
      py      :     1.579633
      dz2     :     0.010329  d :     0.083057
      dxz     :     0.029153
      dyz     :     0.025160
      dx2y2   :     0.007260
      dxy     :     0.011156
      f0      :     0.001836  f :     0.017334
      f+1     :     0.004770
      f-1     :     0.000849
      f+2     :     0.003432
      f-2     :     0.004257
      f+3     :     0.001798
      f-3     :     0.000393
 50 H s       :     0.597860  s :     0.597860
      pz      :     0.143647  p :     0.412730
      px      :     0.109206
      py      :     0.159877
      dz2     :     0.019265  d :     0.087755
      dxz     :     0.017058
      dyz     :     0.018945
      dx2y2   :     0.016268
      dxy     :     0.016219
 51 H s       :     0.628713  s :     0.628713
      pz      :     0.123474  p :     0.350749
      px      :     0.134075
      py      :     0.093200
      dz2     :     0.024432  d :     0.090144
      dxz     :     0.026094
      dyz     :     0.017929
      dx2y2   :     0.011108
      dxy     :     0.010581
 52 O s       :     3.211681  s :     3.211681
      pz      :     1.568125  p :     4.482509
      px      :     1.524658
      py      :     1.389726
      dz2     :     0.004668  d :     0.070000
      dxz     :     0.011608
      dyz     :     0.016543
      dx2y2   :     0.016037
      dxy     :     0.021144
      f0      :     0.002462  f :     0.016533
      f+1     :     0.000351
      f-1     :     0.001046
      f+2     :     0.002628
      f-2     :     0.002806
      f+3     :     0.003269
      f-3     :     0.003970
 53 H s       :     0.593361  s :     0.593361
      pz      :     0.102511  p :     0.326271
      px      :     0.092398
      py      :     0.131362
      dz2     :     0.015075  d :     0.083509
      dxz     :     0.008291
      dyz     :     0.021284
      dx2y2   :     0.017416
      dxy     :     0.021443
 54 H s       :     0.650117  s :     0.650117
      pz      :     0.131703  p :     0.431188
      px      :     0.185983
      py      :     0.113502
      dz2     :     0.018264  d :     0.111848
      dxz     :     0.027474
      dyz     :     0.010661
      dx2y2   :     0.030583
      dxy     :     0.024866
 55 O s       :     3.175546  s :     3.175546
      pz      :     1.610955  p :     4.439416
      px      :     1.319587
      py      :     1.508875
      dz2     :     0.010540  d :     0.086009
      dxz     :     0.015933
      dyz     :     0.005650
      dx2y2   :     0.030426
      dxy     :     0.023460
      f0      :     0.002516  f :     0.019223
      f+1     :     0.000190
      f-1     :     0.000826
      f+2     :     0.003733
      f-2     :     0.004463
      f+3     :     0.004384
      f-3     :     0.003112
 56 H s       :     0.636884  s :     0.636884
      pz      :     0.137881  p :     0.406605
      px      :     0.147869
      py      :     0.120856
      dz2     :     0.016835  d :     0.109633
      dxz     :     0.032407
      dyz     :     0.006377
      dx2y2   :     0.021762
      dxy     :     0.032252
 57 H s       :     0.607461  s :     0.607461
      pz      :     0.129322  p :     0.410447
      px      :     0.123862
      py      :     0.157263
      dz2     :     0.015521  d :     0.105268
      dxz     :     0.015052
      dyz     :     0.021704
      dx2y2   :     0.032300
      dxy     :     0.020692
 58 O s       :     3.187468  s :     3.187468
      pz      :     1.420311  p :     4.489595
      px      :     1.462797
      py      :     1.606488
      dz2     :     0.014985  d :     0.074446
      dxz     :     0.016145
      dyz     :     0.018171
      dx2y2   :     0.017891
      dxy     :     0.007255
      f0      :     0.002297  f :     0.015671
      f+1     :     0.000698
      f-1     :     0.004521
      f+2     :     0.002694
      f-2     :     0.002143
      f+3     :     0.001279
      f-3     :     0.002039
 59 H s       :     0.637451  s :     0.637451
      pz      :     0.107818  p :     0.408635
      px      :     0.178979
      py      :     0.121839
      dz2     :     0.017953  d :     0.104882
      dxz     :     0.024827
      dyz     :     0.008201
      dx2y2   :     0.025640
      dxy     :     0.028261
 60 H s       :     0.624037  s :     0.624037
      pz      :     0.154479  p :     0.376709
      px      :     0.087553
      py      :     0.134676
      dz2     :     0.032066  d :     0.098085
      dxz     :     0.020774
      dyz     :     0.027990
      dx2y2   :     0.009443
      dxy     :     0.007811
 61 O s       :     3.235626  s :     3.235626
      pz      :     1.601585  p :     4.490755
      px      :     1.518871
      py      :     1.370298
      dz2     :     0.011396  d :     0.103314
      dxz     :     0.017815
      dyz     :     0.015107
      dx2y2   :     0.009809
      dxy     :     0.049186
      f0      :     0.001534  f :     0.019585
      f+1     :     0.001495
      f-1     :     0.002437
      f+2     :     0.000495
      f-2     :     0.004868
      f+3     :     0.005219
      f-3     :     0.003537
 62 H s       :     0.596297  s :     0.596297
      pz      :     0.118111  p :     0.341012
      px      :     0.125328
      py      :     0.097573
      dz2     :     0.019397  d :     0.088122
      dxz     :     0.017428
      dyz     :     0.014768
      dx2y2   :     0.017497
      dxy     :     0.019033
 63 H s       :     0.616928  s :     0.616928
      pz      :     0.099811  p :     0.357117
      px      :     0.128058
      py      :     0.129249
      dz2     :     0.009990  d :     0.093650
      dxz     :     0.010675
      dyz     :     0.019997
      dx2y2   :     0.025683
      dxy     :     0.027304
 64 O s       :     3.224546  s :     3.224546
      pz      :     1.405956  p :     4.526811
      px      :     1.573772
      py      :     1.547083
      dz2     :     0.008779  d :     0.058622
      dxz     :     0.013842
      dyz     :     0.021072
      dx2y2   :     0.002330
      dxy     :     0.012600
      f0      :     0.002202  f :     0.014868
      f+1     :     0.001625
      f-1     :     0.002550
      f+2     :     0.002163
      f-2     :     0.003842
      f+3     :     0.002043
      f-3     :     0.000444
 65 H s       :     0.612150  s :     0.612150
      pz      :     0.135393  p :     0.348358
      px      :     0.108838
      py      :     0.104127
      dz2     :     0.026957  d :     0.089183
      dxz     :     0.021074
      dyz     :     0.022491
      dx2y2   :     0.008496
      dxy     :     0.010166
 66 H s       :     0.627099  s :     0.627099
      pz      :     0.103393  p :     0.372322
      px      :     0.116477
      py      :     0.152452
      dz2     :     0.019811  d :     0.097129
      dxz     :     0.012686
      dyz     :     0.021650
      dx2y2   :     0.021566
      dxy     :     0.021416
 67 O s       :     3.179524  s :     3.179524
      pz      :     1.595393  p :     4.406029
      px      :     1.500964
      py      :     1.309672
      dz2     :     0.020750  d :     0.111202
      dxz     :     0.024724
      dyz     :     0.011783
      dx2y2   :     0.011051
      dxy     :     0.042895
      f0      :     0.001344  f :     0.020008
      f+1     :     0.003648
      f-1     :     0.002684
      f+2     :     0.001355
      f-2     :     0.001908
      f+3     :     0.005941
      f-3     :     0.003127
 68 H s       :     0.596638  s :     0.596638
      pz      :     0.095876  p :     0.385159
      px      :     0.150133
      py      :     0.139150
      dz2     :     0.008154  d :     0.088179
      dxz     :     0.013266
      dyz     :     0.017035
      dx2y2   :     0.024785
      dxy     :     0.024939
 69 H s       :     0.618840  s :     0.618840
      pz      :     0.123594  p :     0.389006
      px      :     0.125718
      py      :     0.139694
      dz2     :     0.014383  d :     0.105484
      dxz     :     0.010689
      dyz     :     0.026413
      dx2y2   :     0.024300
      dxy     :     0.029699
 70 O s       :     3.229928  s :     3.229928
      pz      :     1.656066  p :     4.535820
      px      :     1.344776
      py      :     1.534978
      dz2     :     0.010243  d :     0.072367
      dxz     :     0.010679
      dyz     :     0.009228
      dx2y2   :     0.009169
      dxy     :     0.033048
      f0      :     0.001559  f :     0.018019
      f+1     :     0.002093
      f-1     :     0.000894
      f+2     :     0.000468
      f-2     :     0.002416
      f+3     :     0.004879
      f-3     :     0.005709
 71 H s       :     0.612426  s :     0.612426
      pz      :     0.144606  p :     0.477415
      px      :     0.141830
      py      :     0.190979
      dz2     :     0.015224  d :     0.106948
      dxz     :     0.015140
      dyz     :     0.022343
      dx2y2   :     0.030759
      dxy     :     0.023482
 72 H s       :     0.592347  s :     0.592347
      pz      :     0.097664  p :     0.341405
      px      :     0.121783
      py      :     0.121958
      dz2     :     0.008591  d :     0.088592
      dxz     :     0.020294
      dyz     :     0.009611
      dx2y2   :     0.023521
      dxy     :     0.026575
 73 O s       :     3.159586  s :     3.159586
      pz      :     1.334147  p :     4.390595
      px      :     1.504412
      py      :     1.552036
      dz2     :     0.056652  d :     0.126572
      dxz     :     0.023965
      dyz     :     0.008202
      dx2y2   :     0.015509
      dxy     :     0.022243
      f0      :     0.007816  f :     0.019371
      f+1     :     0.002567
      f-1     :     0.000893
      f+2     :     0.001820
      f-2     :     0.001984
      f+3     :     0.001967
      f-3     :     0.002324
 74 H s       :     0.595365  s :     0.595365
      pz      :     0.237231  p :     0.433762
      px      :     0.095245
      py      :     0.101286
      dz2     :     0.031670  d :     0.094708
      dxz     :     0.030797
      dyz     :     0.031807
      dx2y2   :     0.000134
      dxy     :     0.000301
 75 H s       :     0.623608  s :     0.623608
      pz      :     0.103444  p :     0.428848
      px      :     0.194954
      py      :     0.130450
      dz2     :     0.018445  d :     0.109217
      dxz     :     0.021498
      dyz     :     0.010695
      dx2y2   :     0.030106
      dxy     :     0.028472
 76 O s       :     3.189506  s :     3.189506
      pz      :     1.490973  p :     4.472176
      px      :     1.538989
      py      :     1.442214
      dz2     :     0.005077  d :     0.075385
      dxz     :     0.023258
      dyz     :     0.019349
      dx2y2   :     0.017689
      dxy     :     0.010012
      f0      :     0.002746  f :     0.015719
      f+1     :     0.001052
      f-1     :     0.000876
      f+2     :     0.003522
      f-2     :     0.002705
      f+3     :     0.002459
      f-3     :     0.002361
 77 H s       :     0.630445  s :     0.630445
      pz      :     0.117441  p :     0.383037
      px      :     0.106303
      py      :     0.159293
      dz2     :     0.020281  d :     0.101373
      dxz     :     0.010228
      dyz     :     0.025207
      dx2y2   :     0.021629
      dxy     :     0.024027
 78 H s       :     0.619585  s :     0.619585
      pz      :     0.137733  p :     0.394424
      px      :     0.160196
      py      :     0.096495
      dz2     :     0.022913  d :     0.097394
      dxz     :     0.024372
      dyz     :     0.011553
      dx2y2   :     0.020525
      dxy     :     0.018032
 79 O s       :     3.180579  s :     3.180579
      pz      :     1.300262  p :     4.407550
      px      :     1.493811
      py      :     1.613476
      dz2     :     0.017521  d :     0.108615
      dxz     :     0.059543
      dyz     :     0.016303
      dx2y2   :     0.006551
      dxy     :     0.008697
      f0      :     0.001029  f :     0.022618
      f+1     :     0.008692
      f-1     :     0.001906
      f+2     :     0.005454
      f-2     :     0.003966
      f+3     :     0.000384
      f-3     :     0.001187
 80 H s       :     0.594384  s :     0.594384
      pz      :     0.139727  p :     0.371763
      px      :     0.129246
      py      :     0.102790
      dz2     :     0.023116  d :     0.091191
      dxz     :     0.026437
      dyz     :     0.019714
      dx2y2   :     0.010322
      dxy     :     0.011601
 81 H s       :     0.619430  s :     0.619430
      pz      :     0.160764  p :     0.465089
      px      :     0.178648
      py      :     0.125677
      dz2     :     0.026769  d :     0.107365
      dxz     :     0.026305
      dyz     :     0.021020
      dx2y2   :     0.015273
      dxy     :     0.017997
 82 O s       :     3.196921  s :     3.196921
      pz      :     1.379033  p :     4.464235
      px      :     1.578982
      py      :     1.506220
      dz2     :     0.029322  d :     0.084591
      dxz     :     0.014817
      dyz     :     0.019794
      dx2y2   :     0.003247
      dxy     :     0.017410
      f0      :     0.004254  f :     0.017869
      f+1     :     0.003942
      f-1     :     0.003090
      f+2     :     0.000613
      f-2     :     0.002378
      f+3     :     0.001532
      f-3     :     0.002060
 83 H s       :     0.617537  s :     0.617537
      pz      :     0.182426  p :     0.384034
      px      :     0.105618
      py      :     0.095990
      dz2     :     0.033722  d :     0.096318
      dxz     :     0.028743
      dyz     :     0.027022
      dx2y2   :     0.002971
      dxy     :     0.003860
 84 H s       :     0.616713  s :     0.616713
      pz      :     0.083348  p :     0.367940
      px      :     0.148647
      py      :     0.135945
      dz2     :     0.013613  d :     0.098904
      dxz     :     0.014338
      dyz     :     0.013759
      dx2y2   :     0.032176
      dxy     :     0.025018
 85 O s       :     3.193583  s :     3.193583
      pz      :     1.467558  p :     4.441226
      px      :     1.473169
      py      :     1.500499
      dz2     :     0.020784  d :     0.105189
      dxz     :     0.033640
      dyz     :     0.009132
      dx2y2   :     0.012387
      dxy     :     0.029247
      f0      :     0.000537  f :     0.022087
      f+1     :     0.006139
      f-1     :     0.003733
      f+2     :     0.002436
      f-2     :     0.003229
      f+3     :     0.004455
      f-3     :     0.001558
 86 H s       :     0.617902  s :     0.617902
      pz      :     0.158038  p :     0.372033
      px      :     0.117902
      py      :     0.096093
      dz2     :     0.030330  d :     0.094416
      dxz     :     0.023017
      dyz     :     0.019075
      dx2y2   :     0.009590
      dxy     :     0.012404
 87 H s       :     0.608701  s :     0.608701
      pz      :     0.098473  p :     0.427720
      px      :     0.142161
      py      :     0.187086
      dz2     :     0.008932  d :     0.104962
      dxz     :     0.009704
      dyz     :     0.023556
      dx2y2   :     0.036788
      dxy     :     0.025982
 88 O s       :     3.198841  s :     3.198841
      pz      :     1.405547  p :     4.518971
      px      :     1.493819
      py      :     1.619606
      dz2     :     0.024441  d :     0.077069
      dxz     :     0.014282
      dyz     :     0.016991
      dx2y2   :     0.013887
      dxy     :     0.007469
      f0      :     0.003898  f :     0.016547
      f+1     :     0.002293
      f-1     :     0.003009
      f+2     :     0.003221
      f-2     :     0.000705
      f+3     :     0.001633
      f-3     :     0.001788
 89 H s       :     0.607115  s :     0.607115
      pz      :     0.094349  p :     0.429528
      px      :     0.218133
      py      :     0.117046
      dz2     :     0.014941  d :     0.099132
      dxz     :     0.023793
      dyz     :     0.005885
      dx2y2   :     0.026241
      dxy     :     0.028271
 90 H s       :     0.611384  s :     0.611384
      pz      :     0.204332  p :     0.429780
      px      :     0.094011
      py      :     0.131437
      dz2     :     0.031878  d :     0.096121
      dxz     :     0.026013
      dyz     :     0.028519
      dx2y2   :     0.004604
      dxy     :     0.005107
 91 O s       :     3.215430  s :     3.215430
      pz      :     1.300652  p :     4.466087
      px      :     1.665386
      py      :     1.500049
      dz2     :     0.027309  d :     0.089512
      dxz     :     0.005701
      dyz     :     0.038434
      dx2y2   :     0.004047
      dxy     :     0.014021
      f0      :     0.001545  f :     0.020110
      f+1     :     0.001531
      f-1     :     0.008474
      f+2     :     0.006143
      f-2     :     0.000452
      f+3     :     0.000893
      f-3     :     0.001072
 92 H s       :     0.581484  s :     0.581484
      pz      :     0.142229  p :     0.379259
      px      :     0.102058
      py      :     0.134973
      dz2     :     0.022246  d :     0.094080
      dxz     :     0.018083
      dyz     :     0.027720
      dx2y2   :     0.012147
      dxy     :     0.013884
 93 H s       :     0.630252  s :     0.630252
      pz      :     0.122510  p :     0.371977
      px      :     0.112495
      py      :     0.136972
      dz2     :     0.024781  d :     0.098163
      dxz     :     0.022430
      dyz     :     0.027887
      dx2y2   :     0.010465
      dxy     :     0.012601
 94 O s       :     3.222442  s :     3.222442
      pz      :     1.423598  p :     4.539397
      px      :     1.476974
      py      :     1.638825
      dz2     :     0.037124  d :     0.083046
      dxz     :     0.012435
      dyz     :     0.004643
      dx2y2   :     0.009785
      dxy     :     0.019058
      f0      :     0.006786  f :     0.018394
      f+1     :     0.004116
      f-1     :     0.002046
      f+2     :     0.000247
      f-2     :     0.000342
      f+3     :     0.000851
      f-3     :     0.004006
 95 H s       :     0.608811  s :     0.608811
      pz      :     0.204516  p :     0.408490
      px      :     0.092279
      py      :     0.111695
      dz2     :     0.034695  d :     0.100834
      dxz     :     0.029874
      dyz     :     0.034338
      dx2y2   :     0.000997
      dxy     :     0.000929
 96 H s       :     0.603491  s :     0.603491
      pz      :     0.081052  p :     0.439315
      px      :     0.208866
      py      :     0.149397
      dz2     :     0.009647  d :     0.092713
      dxz     :     0.019811
      dyz     :     0.006298
      dx2y2   :     0.029929
      dxy     :     0.027028
 97 O s       :     3.189949  s :     3.189949
      pz      :     1.469484  p :     4.475688
      px      :     1.438134
      py      :     1.568070
      dz2     :     0.024658  d :     0.070586
      dxz     :     0.019180
      dyz     :     0.003750
      dx2y2   :     0.003487
      dxy     :     0.019511
      f0      :     0.002620  f :     0.017938
      f+1     :     0.005237
      f-1     :     0.003043
      f+2     :     0.000447
      f-2     :     0.001987
      f+3     :     0.001918
      f-3     :     0.002687
 98 H s       :     0.611337  s :     0.611337
      pz      :     0.238062  p :     0.495755
      px      :     0.133207
      py      :     0.124486
      dz2     :     0.036840  d :     0.107023
      dxz     :     0.026594
      dyz     :     0.029121
      dx2y2   :     0.006528
      dxy     :     0.007941
 99 H s       :     0.625347  s :     0.625347
      pz      :     0.100581  p :     0.391865
      px      :     0.141620
      py      :     0.149664
      dz2     :     0.008649  d :     0.103421
      dxz     :     0.020112
      dyz     :     0.013174
      dx2y2   :     0.035834
      dxy     :     0.025652
100 O s       :     3.185442  s :     3.185442
      pz      :     1.527392  p :     4.417952
      px      :     1.563244
      py      :     1.327315
      dz2     :     0.023115  d :     0.085172
      dxz     :     0.008760
      dyz     :     0.021690
      dx2y2   :     0.006850
      dxy     :     0.024757
      f0      :     0.003027  f :     0.020201
      f+1     :     0.001485
      f-1     :     0.002970
      f+2     :     0.001730
      f-2     :     0.005595
      f+3     :     0.003961
      f-3     :     0.001434
101 H s       :     0.623730  s :     0.623730
      pz      :     0.111693  p :     0.380207
      px      :     0.143012
      py      :     0.125502
      dz2     :     0.010060  d :     0.100637
      dxz     :     0.012511
      dyz     :     0.023521
      dx2y2   :     0.029734
      dxy     :     0.024810
102 H s       :     0.623203  s :     0.623203
      pz      :     0.154745  p :     0.402667
      px      :     0.131249
      py      :     0.116673
      dz2     :     0.030819  d :     0.107712
      dxz     :     0.018847
      dyz     :     0.022075
      dx2y2   :     0.015920
      dxy     :     0.020052
103 O s       :     3.196002  s :     3.196002
      pz      :     1.427397  p :     4.520467
      px      :     1.675278
      py      :     1.417793
      dz2     :     0.038506  d :     0.077015
      dxz     :     0.004300
      dyz     :     0.010315
      dx2y2   :     0.019480
      dxy     :     0.004415
      f0      :     0.006415  f :     0.016413
      f+1     :     0.000465
      f-1     :     0.004266
      f+2     :     0.000354
      f-2     :     0.000334
      f+3     :     0.001591
      f-3     :     0.002988
104 H s       :     0.601079  s :     0.601079
      pz      :     0.244053  p :     0.430818
      px      :     0.108291
      py      :     0.078474
      dz2     :     0.033510  d :     0.092336
      dxz     :     0.031649
      dyz     :     0.024445
      dx2y2   :     0.001477
      dxy     :     0.001255
105 H s       :     0.641728  s :     0.641728
      pz      :     0.098758  p :     0.445154
      px      :     0.132973
      py      :     0.213422
      dz2     :     0.010234  d :     0.108891
      dxz     :     0.001063
      dyz     :     0.031304
      dx2y2   :     0.027031
      dxy     :     0.039258
106 O s       :     3.223660  s :     3.223660
      pz      :     1.297990  p :     4.484417
      px      :     1.650484
      py      :     1.535943
      dz2     :     0.020372  d :     0.089739
      dxz     :     0.005888
      dyz     :     0.038613
      dx2y2   :     0.005800
      dxy     :     0.019066
      f0      :     0.000495  f :     0.019716
      f+1     :     0.002207
      f-1     :     0.008351
      f+2     :     0.003939
      f-2     :     0.002278
      f+3     :     0.000490
      f-3     :     0.001955
107 H s       :     0.599657  s :     0.599657
      pz      :     0.156310  p :     0.417488
      px      :     0.113338
      py      :     0.147840
      dz2     :     0.021309  d :     0.089390
      dxz     :     0.020127
      dyz     :     0.025011
      dx2y2   :     0.011287
      dxy     :     0.011656
108 H s       :     0.618203  s :     0.618203
      pz      :     0.115708  p :     0.348002
      px      :     0.103739
      py      :     0.128555
      dz2     :     0.022514  d :     0.090627
      dxz     :     0.020689
      dyz     :     0.026276
      dx2y2   :     0.010226
      dxy     :     0.010922
109 O s       :     3.239997  s :     3.239997
      pz      :     1.372919  p :     4.497349
      px      :     1.501422
      py      :     1.623007
      dz2     :     0.021261  d :     0.075271
      dxz     :     0.013294
      dyz     :     0.013151
      dx2y2   :     0.011324
      dxy     :     0.016241
      f0      :     0.003492  f :     0.018499
      f+1     :     0.001172
      f-1     :     0.005135
      f+2     :     0.002247
      f-2     :     0.002289
      f+3     :     0.002336
      f-3     :     0.001827
110 H s       :     0.609690  s :     0.609690
      pz      :     0.140083  p :     0.331977
      px      :     0.081639
      py      :     0.110256
      dz2     :     0.027362  d :     0.085614
      dxz     :     0.022057
      dyz     :     0.027379
      dx2y2   :     0.005066
      dxy     :     0.003750
111 H s       :     0.621747  s :     0.621747
      pz      :     0.090747  p :     0.371954
      px      :     0.164579
      py      :     0.116628
      dz2     :     0.016488  d :     0.096866
      dxz     :     0.021127
      dyz     :     0.008394
      dx2y2   :     0.024787
      dxy     :     0.026070
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 


                      *****************************
                      * 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      6.5500     6.0000    -0.5500     3.6184     3.6184    -0.0000
  1 H      0.7716     1.0000     0.2284     0.9154     0.9154    -0.0000
  2 H      0.7837     1.0000     0.2163     0.9510     0.9510    -0.0000
  3 C      6.0929     6.0000    -0.0929     3.3377     3.3377     0.0000
  4 H      0.8382     1.0000     0.1618     0.9918     0.9918    -0.0000
  5 H      0.8533     1.0000     0.1467     1.0087     1.0087     0.0000
  6 C      6.1242     6.0000    -0.1242     3.1857     3.1857    -0.0000
  7 H      0.8084     1.0000     0.1916     0.9903     0.9903    -0.0000
  8 H      0.7833     1.0000     0.2167     0.9188     0.9188    -0.0000
  9 C      6.3671     6.0000    -0.3671     3.5661     3.5661     0.0000
 10 H      0.7904     1.0000     0.2096     0.9233     0.9233     0.0000
 11 H      0.8025     1.0000     0.1975     0.9591     0.9591     0.0000
 12 O      8.5267     8.0000    -0.5267     1.8034     1.8034     0.0000
 13 H      0.7115     1.0000     0.2885     0.9860     0.9860     0.0000
 14 O      8.3793     8.0000    -0.3793     1.7122     1.7122    -0.0000
 15 H      0.7830     1.0000     0.2170     1.0106     1.0106     0.0000
 16 O      8.6085     8.0000    -0.6085     2.0900     2.0900     0.0000
 17 H      0.7233     1.0000     0.2767     0.9455     0.9455     0.0000
 18 H      0.7324     1.0000     0.2676     0.9478     0.9478    -0.0000
 19 O      8.6820     8.0000    -0.6820     2.0218     2.0218     0.0000
 20 H      0.6817     1.0000     0.3183     0.8966     0.8966    -0.0000
 21 H      0.6973     1.0000     0.3027     0.9491     0.9491     0.0000
 22 O      8.5198     8.0000    -0.5198     1.9227     1.9227    -0.0000
 23 H      0.7945     1.0000     0.2055     0.9890     0.9890     0.0000
 24 H      0.6799     1.0000     0.3201     0.9122     0.9122    -0.0000
 25 O      8.5368     8.0000    -0.5368     2.0517     2.0517    -0.0000
 26 H      0.7459     1.0000     0.2541     0.9639     0.9639    -0.0000
 27 H      0.7371     1.0000     0.2629     0.9761     0.9761     0.0000
 28 O      8.5634     8.0000    -0.5634     2.0026     2.0026    -0.0000
 29 H      0.7608     1.0000     0.2392     0.9596     0.9596    -0.0000
 30 H      0.7130     1.0000     0.2870     0.9145     0.9145    -0.0000
 31 O      8.4648     8.0000    -0.4648     1.9211     1.9211    -0.0000
 32 H      0.8274     1.0000     0.1726     1.0344     1.0344     0.0000
 33 H      0.7182     1.0000     0.2818     0.9675     0.9675    -0.0000
 34 O      8.6664     8.0000    -0.6664     1.8616     1.8616     0.0000
 35 H      0.6663     1.0000     0.3337     0.9275     0.9275     0.0000
 36 H      0.6620     1.0000     0.3380     0.9233     0.9233     0.0000
 37 O      8.5638     8.0000    -0.5638     1.9646     1.9646     0.0000
 38 H      0.7002     1.0000     0.2998     0.9447     0.9447     0.0000
 39 H      0.7064     1.0000     0.2936     0.9744     0.9744    -0.0000
 40 O      8.4879     8.0000    -0.4879     2.0402     2.0402     0.0000
 41 H      0.7323     1.0000     0.2677     0.9541     0.9541     0.0000
 42 H      0.6990     1.0000     0.3010     0.9345     0.9345     0.0000
 43 O      8.7056     8.0000    -0.7056     1.7755     1.7755     0.0000
 44 H      0.6344     1.0000     0.3656     0.8968     0.8968     0.0000
 45 H      0.6750     1.0000     0.3250     0.8980     0.8980     0.0000
 46 O      8.4614     8.0000    -0.4614     1.9803     1.9803    -0.0000
 47 H      0.7421     1.0000     0.2579     0.9925     0.9925     0.0000
 48 H      0.7360     1.0000     0.2640     0.9514     0.9514    -0.0000
 49 O      8.5915     8.0000    -0.5915     1.8832     1.8832     0.0000
 50 H      0.6548     1.0000     0.3452     0.9143     0.9143    -0.0000
 51 H      0.7394     1.0000     0.2606     0.9729     0.9729     0.0000
 52 O      8.5508     8.0000    -0.5508     1.8515     1.8515    -0.0000
 53 H      0.6319     1.0000     0.3681     0.8828     0.8828    -0.0000
 54 H      0.8087     1.0000     0.1913     0.9821     0.9821    -0.0000
 55 O      8.4610     8.0000    -0.4610     1.9320     1.9320    -0.0000
 56 H      0.7970     1.0000     0.2030     1.0184     1.0184    -0.0000
 57 H      0.7375     1.0000     0.2625     0.9834     0.9834     0.0000
 58 O      8.5327     8.0000    -0.5327     1.9041     1.9041     0.0000
 59 H      0.7703     1.0000     0.2297     1.0041     1.0041     0.0000
 60 H      0.7014     1.0000     0.2986     0.9610     0.9610     0.0000
 61 O      8.6369     8.0000    -0.6369     1.7877     1.7877     0.0000
 62 H      0.6272     1.0000     0.3728     0.8831     0.8831    -0.0000
 63 H      0.6919     1.0000     0.3081     0.9275     0.9275    -0.0000
 64 O      8.6125     8.0000    -0.6125     1.8683     1.8683     0.0000
 65 H      0.6575     1.0000     0.3425     0.9064     0.9064     0.0000
 66 H      0.7227     1.0000     0.2773     0.9557     0.9557     0.0000
 67 O      8.5617     8.0000    -0.5617     1.9525     1.9525    -0.0000
 68 H      0.6968     1.0000     0.3032     0.9516     0.9516    -0.0000
 69 H      0.6986     1.0000     0.3014     0.9289     0.9289     0.0000
 70 O      8.6351     8.0000    -0.6351     1.8356     1.8356     0.0000
 71 H      0.7411     1.0000     0.2589     1.0134     1.0134    -0.0000
 72 H      0.6417     1.0000     0.3583     0.9083     0.9083    -0.0000
 73 O      8.5145     8.0000    -0.5145     2.0096     2.0096    -0.0000
 74 H      0.7071     1.0000     0.2929     0.9265     0.9265    -0.0000
 75 H      0.7765     1.0000     0.2235     1.0108     1.0108    -0.0000
 76 O      8.5251     8.0000    -0.5251     1.9028     1.9028     0.0000
 77 H      0.7282     1.0000     0.2718     0.9634     0.9634     0.0000
 78 H      0.7414     1.0000     0.2586     0.9912     0.9912    -0.0000
 79 O      8.5126     8.0000    -0.5126     1.9251     1.9251    -0.0000
 80 H      0.7548     1.0000     0.2452     0.9775     0.9775     0.0000
 81 H      0.7286     1.0000     0.2714     0.9144     0.9144    -0.0000
 82 O      8.5240     8.0000    -0.5240     1.9415     1.9415    -0.0000
 83 H      0.7541     1.0000     0.2459     1.0127     1.0127     0.0000
 84 H      0.7125     1.0000     0.2875     0.9613     0.9613    -0.0000
 85 O      8.5046     8.0000    -0.5046     1.9031     1.9031     0.0000
 86 H      0.7521     1.0000     0.2479     0.9966     0.9966     0.0000
 87 H      0.7543     1.0000     0.2457     0.9986     0.9986     0.0000
 88 O      8.6385     8.0000    -0.6385     1.8082     1.8082    -0.0000
 89 H      0.7467     1.0000     0.2533     1.0195     1.0195    -0.0000
 90 H      0.6530     1.0000     0.3470     0.8944     0.8944     0.0000
 91 O      8.5261     8.0000    -0.5261     1.9205     1.9205     0.0000
 92 H      0.6501     1.0000     0.3499     0.9216     0.9216     0.0000
 93 H      0.7830     1.0000     0.2170     1.0067     1.0067     0.0000
 94 O      8.6144     8.0000    -0.6144     1.7201     1.7201    -0.0000
 95 H      0.7114     1.0000     0.2886     0.9476     0.9476    -0.0000
 96 H      0.7265     1.0000     0.2735     0.9214     0.9214     0.0000
 97 O      8.5798     8.0000    -0.5798     1.8825     1.8825    -0.0000
 98 H      0.7044     1.0000     0.2956     0.9223     0.9223    -0.0000
 99 H      0.7425     1.0000     0.2575     0.9881     0.9881     0.0000
100 O      8.4329     8.0000    -0.4329     1.9032     1.9032    -0.0000
101 H      0.8127     1.0000     0.1873     1.0194     1.0194     0.0000
102 H      0.7518     1.0000     0.2482     0.9815     0.9815    -0.0000
103 O      8.5669     8.0000    -0.5669     1.8835     1.8835     0.0000
104 H      0.7039     1.0000     0.2961     1.0048     1.0048     0.0000
105 H      0.7772     1.0000     0.2228     1.0075     1.0075     0.0000
106 O      8.6099     8.0000    -0.6099     1.9060     1.9060    -0.0000
107 H      0.6743     1.0000     0.3257     0.9223     0.9223    -0.0000
108 H      0.7271     1.0000     0.2729     0.9857     0.9857     0.0000
109 O      8.5884     8.0000    -0.5884     1.8812     1.8812     0.0000
110 H      0.6958     1.0000     0.3042     0.9463     0.9463    -0.0000
111 H      0.7001     1.0000     0.2999     0.9516     0.9516     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0416 B(  0-C ,  2-H ) :   1.0233 B(  0-C ,  3-C ) :   0.6285 
B(  0-C , 14-O ) :   0.7936 B(  3-C ,  4-H ) :   0.9937 B(  3-C ,  5-H ) :   1.0052 
B(  3-C ,  6-C ) :   0.7804 B(  3-C ,  9-C ) :   0.1066 B(  6-C ,  7-H ) :   1.0153 
B(  6-C ,  8-H ) :   0.9136 B(  6-C ,  9-C ) :   0.4750 B(  9-C , 10-H ) :   1.0483 
B(  9-C , 11-H ) :   1.0879 B(  9-C , 12-O ) :   0.8225 B( 12-O , 13-H ) :   0.9006 
B( 14-O , 15-H ) :   0.9433 B( 16-O , 17-H ) :   0.9501 B( 16-O , 18-H ) :   0.9454 
B( 19-O , 20-H ) :   0.8983 B( 19-O , 21-H ) :   0.9122 B( 22-O , 23-H ) :   0.9403 
B( 22-O , 24-H ) :   0.8812 B( 25-O , 26-H ) :   0.9854 B( 25-O , 27-H ) :   0.9373 
B( 28-O , 29-H ) :   0.9750 B( 28-O , 30-H ) :   0.9219 B( 31-O , 32-H ) :   0.9728 
B( 31-O , 33-H ) :   0.9224 B( 34-O , 35-H ) :   0.9211 B( 34-O , 36-H ) :   0.9172 
B( 37-O , 38-H ) :   0.9310 B( 37-O , 39-H ) :   0.9139 B( 40-O , 41-H ) :   0.9603 
B( 40-O , 42-H ) :   0.9209 B( 43-O , 44-H ) :   0.8852 B( 43-O , 45-H ) :   0.8235 
B( 46-O , 47-H ) :   0.9759 B( 46-O , 48-H ) :   0.9377 B( 49-O , 50-H ) :   0.8361 
B( 49-O , 51-H ) :   0.9594 B( 52-O , 53-H ) :   0.8762 B( 52-O , 54-H ) :   0.9480 
B( 55-O , 56-H ) :   1.0060 B( 55-O , 57-H ) :   0.9264 B( 58-O , 59-H ) :   0.9638 
B( 58-O , 60-H ) :   0.9145 B( 61-O , 62-H ) :   0.8706 B( 61-O , 63-H ) :   0.9110 
B( 64-O , 65-H ) :   0.8970 B( 64-O , 66-H ) :   0.9410 B( 67-O , 68-H ) :   0.8951 
B( 67-O , 69-H ) :   0.9330 B( 70-O , 71-H ) :   0.9174 B( 70-O , 72-H ) :   0.9040 
B( 73-O , 74-H ) :   0.8892 B( 73-O , 75-H ) :   0.9869 B( 76-O , 77-H ) :   0.9397 
B( 76-O , 78-H ) :   0.9223 B( 79-O , 80-H ) :   0.9001 B( 79-O , 81-H ) :   0.9190 
B( 82-O , 83-H ) :   0.9284 B( 82-O , 84-H ) :   0.9509 B( 85-O , 86-H ) :   0.9239 
B( 85-O , 87-H ) :   0.9381 B( 88-O , 89-H ) :   0.9255 B( 88-O , 90-H ) :   0.8456 
B( 91-O , 92-H ) :   0.8873 B( 91-O , 93-H ) :   0.9851 B( 94-O , 95-H ) :   0.8781 
B( 94-O , 96-H ) :   0.8725 B( 97-O , 98-H ) :   0.8776 B( 97-O , 99-H ) :   0.9723 
B(100-O ,101-H ) :   0.9765 B(100-O ,102-H ) :   0.9591 B(103-O ,104-H ) :   0.9116 
B(103-O ,105-H ) :   0.9651 B(106-O ,107-H ) :   0.8863 B(106-O ,108-H ) :   0.9691 
B(109-O ,110-H ) :   0.9345 B(109-O ,111-H ) :   0.9377 

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

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

Total SCF time: 0 days 0 hours 13 min 37 sec 

Total time                  ....     817.157 sec
Sum of individual times     ....     796.272 sec  ( 97.4%)

Fock matrix formation       ....     717.228 sec  ( 87.8%)
  Split-RI-J                ....      55.886 sec  (  7.8% of F)
  Chain of spheres X        ....     612.459 sec  ( 85.4% of F)
  XC integration            ....      38.991 sec  (  5.4% of F)
    Basis function eval.    ....       7.224 sec  ( 18.5% of XC)
    Density eval.           ....      16.649 sec  ( 42.7% of XC)
    XC-Functional eval.     ....       0.331 sec  (  0.8% of XC)
    XC-Potential eval.      ....       9.463 sec  ( 24.3% of XC)
Diagonalization             ....      12.484 sec  (  1.5%)
Density matrix formation    ....       2.412 sec  (  0.3%)
Population analysis         ....       4.109 sec  (  0.5%)
Initial guess               ....       6.554 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.717 sec  (  1.7%)
SOSCF solution              ....      15.463 sec  (  1.9%)
Grid generation             ....      24.305 sec  (  3.0%)

Maximum memory used throughout the entire SCF-calculation: 1214.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2918.094495923783
-------------------------   --------------------



           ************************************************************
           *        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                  ...  616
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 ( 28.7 sec)
RI-J gradient            (SHARK) ... done ( 12.7 sec)
COSX-gradient                    ... done (144.5 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1512 FIXED CARTESIAN COORDINATES
   1   C   :   -0.003913921   -0.029142445   -0.018921113
   2   H   :    0.025274473    0.021993692    0.017893829
   3   H   :    0.007399737   -0.001400854   -0.004816911
   4   C   :   -0.028536353    0.018772045   -0.002398172
   5   H   :   -0.003691157    0.017688466   -0.001826804
   6   H   :    0.006884023   -0.008776940    0.006075423
   7   C   :   -0.001075576    0.038714519   -0.000593121
   8   H   :   -0.009914334   -0.062688146    0.015659100
   9   H   :    0.013963437    0.006139983    0.007176491
  10   C   :   -0.038179778    0.037713913    0.027859397
  11   H   :    0.011409259   -0.004381392   -0.014210625
  12   H   :    0.059363204   -0.004721447   -0.005763609
  13   O   :   -0.027909718   -0.036244819   -0.017358671
  14   H   :   -0.007677191    0.025502658    0.000210341
  15   O   :    0.003641593   -0.022478799   -0.004067453
  16   H   :   -0.010955330    0.014516451   -0.000182207
  17   O   :    0.019901299    0.036996866   -0.024369348
  18   H   :   -0.021479575   -0.002192278   -0.001323157
  19   H   :   -0.002049053   -0.031286776    0.022598371
  20   O   :   -0.029421064   -0.014354383    0.000056327
  21   H   :    0.005718794    0.002393423   -0.005709511
  22   H   :    0.021337473    0.012589887    0.004529028
  23   O   :    0.027715779    0.025208457   -0.007409196
  24   H   :   -0.025259435   -0.029073305    0.005983691
  25   H   :   -0.003218714    0.002336690    0.002125712
  26   O   :    0.022561569    0.013689241   -0.024788729
  27   H   :   -0.000804603   -0.005098778    0.000011493
  28   H   :   -0.009063382   -0.007761686    0.020065364
  29   O   :    0.013787421   -0.012886567   -0.002953936
  30   H   :   -0.014497686    0.014004843   -0.004649569
  31   H   :    0.004606477    0.000205904    0.006047803
  32   O   :   -0.009375306    0.024197341    0.013505343
  33   H   :   -0.005176380   -0.012477355   -0.012354575
  34   H   :    0.006531888   -0.007021952   -0.004173141
  35   O   :   -0.008049576   -0.007425039   -0.029350523
  36   H   :    0.005730830   -0.006313833    0.009095873
  37   H   :   -0.000015613    0.015885865    0.010605901
  38   O   :    0.008119097    0.004231565    0.019716883
  39   H   :   -0.015753345   -0.001319808   -0.015101702
  40   H   :    0.005517267   -0.007898282    0.007137498
  41   O   :   -0.028215814    0.034046230    0.020620796
  42   H   :    0.048175666   -0.070039189   -0.008682214
  43   H   :   -0.003575957    0.039759144   -0.015618051
  44   O   :    0.024895059   -0.009381270   -0.011360804
  45   H   :   -0.005397191    0.010284147    0.013894045
  46   H   :   -0.023256745   -0.000520790    0.011047654
  47   O   :   -0.002551559    0.011793844    0.018485343
  48   H   :   -0.006875427    0.006463798   -0.006270767
  49   H   :   -0.000649557   -0.026864573   -0.017793845
  50   O   :   -0.024000509    0.014019284    0.011522570
  51   H   :    0.014404258   -0.018836031    0.010336472
  52   H   :    0.015007863   -0.002800446   -0.023644780
  53   O   :    0.024234602   -0.051174560    0.038817262
  54   H   :    0.011853671    0.023149379   -0.012330853
  55   H   :   -0.030652758    0.018859768   -0.015597343
  56   O   :   -0.008282909    0.019344655    0.014698439
  57   H   :    0.039825809   -0.005786444   -0.003536720
  58   H   :   -0.026611819   -0.009095319   -0.000426922
  59   O   :   -0.031325957   -0.014125580    0.006801896
  60   H   :    0.015692621    0.004763194   -0.002515295
  61   H   :    0.008208632   -0.003302286    0.002036857
  62   O   :   -0.044420086   -0.004774319    0.008947262
  63   H   :    0.008624480    0.008336699   -0.003593012
  64   H   :    0.007397372   -0.013011395    0.000250469
  65   O   :   -0.004544936    0.000061184    0.021875816
  66   H   :    0.009018194   -0.001885044   -0.017858068
  67   H   :   -0.001747937   -0.001365340    0.006749689
  68   O   :    0.007202260   -0.031081040    0.021770204
  69   H   :   -0.014845984    0.017964752   -0.006218349
  70   H   :    0.019437479    0.026487861   -0.011632060
  71   O   :    0.033962398   -0.006668146   -0.023953655
  72   H   :   -0.026384116   -0.008123811    0.013106152
  73   H   :   -0.005542363    0.015435412    0.000795376
  74   O   :    0.023504044    0.014476807   -0.019802220
  75   H   :    0.005526681   -0.005416172    0.006971496
  76   H   :   -0.026550144   -0.014959604    0.011585046
  77   O   :   -0.010514158   -0.008492395    0.008988343
  78   H   :    0.001236135    0.012594615   -0.004957029
  79   H   :   -0.004466069    0.005845313   -0.004200262
  80   O   :   -0.002218601   -0.007645350   -0.035841969
  81   H   :    0.014378995   -0.004413557    0.013552473
  82   H   :   -0.015237112    0.006599193    0.023028869
  83   O   :    0.005509891   -0.000007058    0.010852135
  84   H   :    0.000014064    0.001257453    0.006242293
  85   H   :   -0.005202677    0.002671326   -0.001107912
  86   O   :    0.016301697   -0.006974464    0.023185840
  87   H   :   -0.006033863   -0.008810300   -0.011224607
  88   H   :   -0.013559296    0.007360628   -0.006693815
  89   O   :   -0.019401650    0.011880439    0.004481752
  90   H   :    0.009748737   -0.002348889    0.000681898
  91   H   :    0.000416497    0.001121584   -0.007368381
  92   O   :   -0.007378328    0.018913384    0.006751949
  93   H   :   -0.000151256   -0.016870320   -0.005516555
  94   H   :    0.000310424   -0.009709540   -0.005540720
  95   O   :   -0.002315072    0.012115689    0.000391306
  96   H   :    0.000158891   -0.011580707   -0.002326582
  97   H   :   -0.011970023   -0.003309821    0.003835458
  98   O   :   -0.004558157    0.014372897   -0.020815817
  99   H   :    0.019141546   -0.003267802    0.021956333
 100   H   :   -0.023761885   -0.011239590   -0.010907128
 101   O   :   -0.002513365   -0.018006693   -0.008148606
 102   H   :    0.004882910   -0.010265359   -0.007904432
 103   H   :   -0.001788335    0.031189013    0.029481833
 104   O   :    0.003194890    0.043584513   -0.000160735
 105   H   :   -0.005932786   -0.001868731    0.005283628
 106   H   :   -0.003006737   -0.036424808    0.001826299
 107   O   :    0.011282138    0.021241547    0.010428070
 108   H   :   -0.005810581   -0.014457015    0.011044914
 109   H   :   -0.004050526   -0.013228379   -0.017254385
 110   O   :   -0.006595688    0.026613738   -0.029412235
 111   H   :    0.004685719   -0.015025364    0.031033294
 112   H   :    0.000581376    0.002426338    0.004743860
 113   Q   :   -0.218015210    0.071062634    0.208182027
 114   Q   :    0.123641006   -0.286624327   -0.057746150
 115   Q   :    0.098197060    0.218718973   -0.149600500
 116   Q   :   -0.034457272   -0.174124798   -0.237020619
 117   Q   :    0.005193867    0.290489675   -0.025589433
 118   Q   :    0.027176604   -0.110343205    0.264420599
 119   Q   :   -0.221225359    0.156330976    0.057870502
 120   Q   :    0.020927637   -0.218423212   -0.140676710
 121   Q   :    0.193744795    0.076600223    0.076102182
 122   Q   :    0.196757289   -0.165882033   -0.134708492
 123   Q   :   -0.293580487   -0.105588652    0.035501875
 124   Q   :    0.100572653    0.258476040    0.100599377
 125   Q   :   -0.175118903    0.147237828   -0.066974837
 126   Q   :    0.113191037   -0.061394388    0.250151358
 127   Q   :    0.074171279   -0.091686686   -0.165899858
 128   Q   :    0.237166706    0.033555338    0.116920747
 129   Q   :   -0.233751627   -0.064859705    0.095042075
 130   Q   :   -0.007118740    0.030951648   -0.214873736
 131   Q   :   -0.193924260   -0.116324972   -0.178484653
 132   Q   :   -0.059361982    0.074032962    0.271784006
 133   Q   :    0.250531064    0.043187512   -0.091274694
 134   Q   :   -0.317165214   -0.021144713   -0.005009859
 135   Q   :    0.119619895    0.149167149    0.209423022
 136   Q   :    0.198714724   -0.115677344   -0.202554510
 137   Q   :    0.225334066   -0.000724460   -0.161540666
 138   Q   :   -0.191386864   -0.136111849    0.051020062
 139   Q   :   -0.017094300    0.140364011    0.106474536
 140   Q   :   -0.210645372   -0.118245369    0.113706352
 141   Q   :    0.094052391    0.297667630    0.056066538
 142   Q   :    0.123178163   -0.180383610   -0.179438871
 143   Q   :    0.217460892    0.121856617   -0.148446189
 144   Q   :    0.071859707   -0.257061246    0.143775729
 145   Q   :   -0.284609159    0.136325437   -0.000018856
 146   Q   :   -0.093093397   -0.230984668    0.069908866
 147   Q   :    0.073917123    0.203777087    0.102176308
 148   Q   :    0.021823816    0.025088917   -0.167109652
 149   Q   :    0.247257654   -0.117734592   -0.031005258
 150   Q   :   -0.198928168   -0.090786497    0.203033060
 151   Q   :   -0.051553100    0.213752082   -0.178449821
 152   Q   :    0.148765736   -0.027627572    0.214581524
 153   Q   :   -0.018154253    0.246393657   -0.159578158
 154   Q   :   -0.129937496   -0.203795367   -0.052143361
 155   Q   :    0.176956511   -0.168040847    0.095635389
 156   Q   :   -0.249457469   -0.077960921   -0.103880624
 157   Q   :    0.071905172    0.256620011    0.006458653
 158   Q   :   -0.020115335   -0.244615973    0.154790237
 159   Q   :    0.226108088    0.107710987   -0.086351767
 160   Q   :   -0.198530516    0.135309880   -0.069547436
 161   Q   :   -0.102701902    0.155304721   -0.220099431
 162   Q   :    0.286407692   -0.024455126    0.063424958
 163   Q   :   -0.176977981   -0.130396337    0.160380196
 164   Q   :    0.017984065    0.265538974   -0.128578810
 165   Q   :   -0.074711497   -0.024110011    0.281502575
 166   Q   :    0.050981066   -0.237759952   -0.132583522
 167   Q   :   -0.239574006   -0.105936662    0.035525300
 168   Q   :    0.236814022   -0.127234854    0.105924520
 169   Q   :    0.001332960    0.233416607   -0.142316251
 170   Q   :   -0.206401296    0.046614776    0.218620622
 171   Q   :    0.024995101    0.175473208   -0.237245313
 172   Q   :    0.181877142   -0.214228583    0.014940228
 173   Q   :    0.007468984    0.194445491    0.232748259
 174   Q   :    0.202595860   -0.195710526   -0.014473756
 175   Q   :   -0.214027735    0.015936431   -0.209434250
 176   Q   :   -0.252425952    0.083103998   -0.020045825
 177   Q   :    0.079865615   -0.183873169    0.159180589
 178   Q   :    0.165517965    0.104391131   -0.121331478
 179   Q   :    0.118451253   -0.086073970    0.238849289
 180   Q   :   -0.068980422    0.257609152   -0.070086274
 181   Q   :   -0.040558182   -0.166969570   -0.182082094
 182   Q   :    0.081721418   -0.245978746   -0.164715945
 183   Q   :   -0.278589096    0.080930539   -0.026343087
 184   Q   :    0.200856104    0.171708795    0.187433321
 185   Q   :    0.278698360   -0.002378753    0.017831004
 186   Q   :   -0.153975942   -0.213169086   -0.125875861
 187   Q   :   -0.129617064    0.221045741    0.105527972
 188   Q   :    0.038578180   -0.059657030   -0.285264766
 189   Q   :   -0.210192230   -0.161653646    0.185374835
 190   Q   :    0.166608302    0.217707551    0.108329415
 191   Q   :   -0.179328127   -0.206826625    0.031303607
 192   Q   :    0.256432682   -0.000387757    0.100771259
 193   Q   :   -0.066307027    0.211040743   -0.136241344
 194   Q   :   -0.107939137   -0.233126839    0.089548231
 195   Q   :    0.037946788    0.058998572   -0.249921401
 196   Q   :    0.073932242    0.173036731    0.160785575
 197   Q   :    0.232324964   -0.165663921   -0.067446558
 198   Q   :   -0.130100820    0.187795299   -0.196843701
 199   Q   :   -0.098800926   -0.025692033    0.251800723
 200   Q   :   -0.254157017    0.039762604   -0.039539982
 201   Q   :    0.190387869   -0.032336850   -0.202417803
 202   Q   :    0.067002297   -0.008105257    0.239141225
 203   Q   :    0.234796359    0.049673998    0.090019335
 204   Q   :   -0.224712557   -0.037471383    0.140163633
 205   Q   :   -0.006219313   -0.014503905   -0.242200162
 206   Q   :   -0.147243853   -0.182261475    0.167785108
 207   Q   :   -0.035739259    0.036327664   -0.279457359
 208   Q   :    0.192185672    0.132960106    0.106829190
 209   Q   :    0.145003938    0.134948434    0.237506009
 210   Q   :   -0.274408669    0.031968514   -0.046263072
 211   Q   :    0.133488528   -0.165536702   -0.181145879
 212   Q   :   -0.049462024   -0.097753230    0.237061657
 213   Q   :    0.194565081    0.144471689   -0.108075239
 214   Q   :   -0.149188334   -0.049915287   -0.132130408
 215   Q   :   -0.137592201    0.147767062   -0.159994162
 216   Q   :   -0.052844969   -0.228872069    0.059511594
 217   Q   :    0.206916969    0.087288410    0.097381146
 218   Q   :    0.083632682   -0.254211395   -0.148901462
 219   Q   :   -0.240409853    0.146595830   -0.104828111
 220   Q   :    0.159949637    0.108889241    0.252912545
 221   Q   :    0.149981988    0.184484459    0.094841750
 222   Q   :   -0.276161065   -0.053183411    0.012164474
 223   Q   :    0.115590431   -0.128710566   -0.106285811
 224   Q   :   -0.012411094    0.099397704    0.234881194
 225   Q   :    0.049648486   -0.288549155   -0.078624111
 226   Q   :   -0.031974887    0.176594387   -0.170273990
 227   Q   :   -0.083843590    0.190942197   -0.174945848
 228   Q   :   -0.045628697   -0.258629462   -0.025349767
 229   Q   :    0.139079378    0.067527659    0.210384214
 230   Q   :    0.203972675   -0.184115614    0.004425370
 231   Q   :   -0.276592497   -0.054427567    0.036967449
 232   Q   :    0.072475378    0.239778374   -0.052886804
 233   Q   :   -0.251574147    0.052873622    0.132195573
 234   Q   :    0.042160802   -0.232591399   -0.194626759
 235   Q   :    0.209608036    0.181083913    0.059104858
 236   Q   :    0.242545378   -0.006820798   -0.145827343
 237   Q   :   -0.019757419   -0.103962609    0.244819794
 238   Q   :   -0.206261209    0.114790975   -0.104105548
 239   Q   :    0.267725156    0.122026663   -0.048742182
 240   Q   :   -0.222393005   -0.005489289   -0.229832452
 241   Q   :   -0.048259394   -0.109597874    0.272330805
 242   Q   :    0.223033992    0.127155588    0.081546706
 243   Q   :   -0.039318063   -0.180161680   -0.232565340
 244   Q   :   -0.185099034    0.050530145    0.150999846
 245   Q   :    0.191745707    0.118831988    0.153031513
 246   Q   :   -0.174779608    0.136941237   -0.141865381
 247   Q   :   -0.011764034   -0.264946586   -0.006723992
 248   Q   :   -0.044242219    0.255914517    0.163987005
 249   Q   :   -0.207386740   -0.180818662   -0.032336810
 250   Q   :    0.250905850   -0.068226703   -0.136381426
 251   Q   :   -0.235234928    0.123576175   -0.088393751
 252   Q   :    0.136837211    0.088151693    0.220615782
 253   Q   :    0.093155904   -0.215804169   -0.127254575
 254   Q   :   -0.083844351    0.291908891   -0.016045554
 255   Q   :   -0.092934610   -0.179099588   -0.191696684
 256   Q   :    0.168581702   -0.104283334    0.208940964
 257   Q   :    0.211253475    0.011935474    0.196576899
 258   Q   :   -0.240012935   -0.018340872    0.072091372
 259   Q   :    0.040111680    0.005476447   -0.264370024
 260   Q   :   -0.042502594   -0.203869857   -0.200437498
 261   Q   :    0.146348429    0.244314276   -0.043926127
 262   Q   :   -0.089952860   -0.026832842    0.236534454
 263   Q   :    0.071021090   -0.030187157   -0.277447353
 264   Q   :   -0.229879813   -0.095298717    0.092781282
 265   Q   :    0.160888808    0.116031689    0.180522106
 266   Q   :   -0.167826969    0.147108097   -0.213938298
 267   Q   :    0.103929278   -0.284790314   -0.044056267
 268   Q   :    0.067505844    0.134443291    0.243278481
 269   Q   :   -0.237439803    0.174000569   -0.038926320
 270   Q   :    0.265518835    0.050502641   -0.098199946
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 552   Q   :   -0.129994127    0.131232382    0.237747379
 553   Q   :   -0.097611091   -0.229482362   -0.099354215
 554   Q   :    0.013999558   -0.195145849    0.201778950
 555   Q   :    0.134093256   -0.022287482   -0.267645853
 556   Q   :   -0.143954141    0.217419202    0.065224173
 557   Q   :   -0.259881593    0.152284420   -0.058443611
 558   Q   :    0.238834113    0.140605762    0.078350227
 559   Q   :    0.013984054   -0.296438826   -0.023803244
 560   Q   :   -0.257583715    0.149733285   -0.043550131
 561   Q   :    0.010901931   -0.280884506   -0.071371067
 562   Q   :    0.238679072    0.129753795    0.116521436
 563   Q   :   -0.041467428    0.024250495   -0.315437886
 564   Q   :   -0.218619800   -0.071966382    0.155603819
 565   Q   :    0.247211242    0.044393370    0.157072732
 566   Q   :   -0.054758851   -0.129744958    0.242280509
 567   Q   :    0.267449400    0.064009879   -0.077897591
 568   Q   :   -0.216852272    0.071411638   -0.167237386
 569   Q   :    0.271052342   -0.005415276   -0.047772844
 570   Q   :   -0.186161913   -0.123470615   -0.155691071
 571   Q   :   -0.084833940    0.126007564    0.200894350
 572   Q   :    0.140339832   -0.120511159    0.184986488
 573   Q   :   -0.053112769    0.221814992   -0.058158930
 574   Q   :   -0.078983266   -0.110420416   -0.138670574
 575   Q   :    0.236162694    0.003245522    0.116013136
 576   Q   :   -0.067467187   -0.116005034   -0.253490941
 577   Q   :   -0.184328456    0.099901522    0.147060111
 578   Q   :    0.175289224   -0.186564226    0.075874482
 579   Q   :    0.012800990    0.240884415   -0.073112522
 580   Q   :   -0.173653591   -0.054456594   -0.009003882
 581   Q   :    0.171063288    0.010872990   -0.243910485
 582   Q   :   -0.187268850    0.184717605    0.085140754
 583   Q   :    0.020800264   -0.201139626    0.147824657
 584   Q   :   -0.173376172   -0.237847441    0.154198684
 585   Q   :    0.172490424   -0.068479010   -0.160159271
 586   Q   :   -0.010203279    0.307537197    0.019467069
 587   Q   :    0.088874645    0.229358200   -0.057738256
 588   Q   :   -0.280691008   -0.091887428   -0.058223897
 589   Q   :    0.184835596   -0.137532399    0.117239456
 590   Q   :   -0.159079458   -0.260510561    0.140344252
 591   Q   :   -0.078865647    0.118895779   -0.223903724
 592   Q   :    0.234683802    0.139350106    0.104225416
 593   Q   :    0.200230353   -0.081565437    0.174100198
 594   Q   :   -0.044823115   -0.065230071   -0.260184181
 595   Q   :   -0.153401574    0.150634378    0.091362461
 596   Q   :   -0.228634416   -0.039699139    0.152469898
 597   Q   :    0.034577214    0.162079825   -0.212267819
 598   Q   :    0.200149896   -0.134114292    0.058814455
 599   Q   :   -0.034645228    0.096869607    0.258235584
 600   Q   :    0.193786237    0.064443665   -0.165195449
 601   Q   :   -0.154805154   -0.162819528   -0.081644939
 602   Q   :    0.077648294    0.027450958    0.256451831
 603   Q   :   -0.076977722   -0.243043530   -0.110422005
 604   Q   :   -0.007082046    0.229005681   -0.148240874
 605   Q   :   -0.119215525   -0.080202250    0.267920552
 606   Q   :    0.178659821    0.243808335   -0.041753721
 607   Q   :   -0.055765417   -0.172360944   -0.218204775
 608   Q   :    0.031683825   -0.254778704   -0.054157601
 609   Q   :   -0.001791269    0.210763478   -0.178064207
 610   Q   :   -0.031701133    0.043511194    0.231205265
 611   Q   :   -0.190455852   -0.229279737   -0.106607492
 612   Q   :   -0.087704890    0.263996649    0.086026456
 613   Q   :    0.276257390   -0.033799710    0.024402082
 614   Q   :   -0.004867326   -0.271179373   -0.043553643
 615   Q   :    0.177712774    0.111180150    0.189981570
 616   Q   :   -0.165770882    0.146315703   -0.150839990

Difference to translation invariance:
           :   -0.0003650019   -0.0002819487   -0.0004996580

Difference to rotation invariance:
           :   -0.0074313020    0.0072409929    0.0046057941

Norm of the cartesian gradient     ...    6.2237265744
RMS gradient                       ...    0.1447769827
MAX gradient                       ...    0.3184776042

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

Total SCF gradient time            ...      231.398 sec

One electron gradient       ....      28.653 sec  ( 12.4%)
RI-J Coulomb gradient       ....      12.656 sec  (  5.5%)
COSX gradient               ....     144.549 sec  ( 62.5%)
XC gradient                 ....      18.574 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 887.5 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                                         ... final018.orca.gbw
Electron density                                ... final018.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.269552, 21.705157 21.767285)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.13029       1.44998       1.15372
Nuclear contribution   :     -9.07332      -2.83402     -16.92622
                        -----------------------------------------
Total Dipole Moment    :     -7.94304      -1.38404     -15.77250
                        -----------------------------------------
Magnitude (a.u.)       :     17.71381
Magnitude (Debye)      :     45.02493



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001900     0.001361     0.001158 
Rotational constants in MHz :    56.961690    40.798503    34.721322 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -7.355236    10.024346   -12.617134 
x,y,z [Debye]:   -18.695525    25.479863   -32.070206 

 

Timings for individual modules:

Sum of individual times         ...     1072.584 sec (=  17.876 min)
GTO integral calculation        ...       14.341 sec (=   0.239 min)   1.3 %
SCF iterations                  ...      822.090 sec (=  13.702 min)  76.6 %
SCF Gradient evaluation         ...      236.153 sec (=   3.936 min)  22.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 18 minutes 0 seconds 793 msec
